Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8476. 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 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=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 0.13994 1.47347 0.24071 H 0.21259 2.12047 1.08983 C -1.11565 1.16568 -0.30031 H -2.00166 1.57768 0.13574 H -1.1883 0.51868 -1.14943 C 1.30037 0.93386 -0.33039 H 1.22771 0.28686 -1.17952 H 2.25903 1.16887 0.08268 C -0.13994 -1.47347 -0.24071 H -0.21259 -2.12047 -1.08983 C 1.11565 -1.16568 0.30031 H 2.00166 -1.57768 -0.13574 H 1.1883 -0.51868 1.14943 C -1.30037 -0.93386 0.33039 H -1.22771 -0.28686 1.17952 H -2.25903 -1.16887 -0.08268 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H7 Dist= 3.92D+00. Add virtual bond connecting atoms H13 and C6 Dist= 3.92D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H5 Dist= 3.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.0766 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R11 R(6,13) 2.0766 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.0766 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4014 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4014 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 100.0293 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.4345 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,6,11) 100.4345 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 86.2296 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 97.9837 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.0293 calculate D2E/DX2 analytically ! ! A16 A(8,6,13) 85.8061 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 120.0 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.0 calculate D2E/DX2 analytically ! ! A20 A(6,11,9) 100.0293 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 100.4345 calculate D2E/DX2 analytically ! ! A22 A(7,11,9) 85.8061 calculate D2E/DX2 analytically ! ! A23 A(7,11,12) 86.2296 calculate D2E/DX2 analytically ! ! A24 A(7,11,13) 97.9837 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 120.0 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 120.0 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A28 A(3,14,9) 100.4345 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 69.1905 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 100.0293 calculate D2E/DX2 analytically ! ! A31 A(5,14,9) 86.2296 calculate D2E/DX2 analytically ! ! A32 A(5,14,15) 97.9837 calculate D2E/DX2 analytically ! ! A33 A(5,14,16) 85.8061 calculate D2E/DX2 analytically ! ! A34 A(9,14,15) 120.0 calculate D2E/DX2 analytically ! ! A35 A(9,14,16) 120.0 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -108.3294 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 71.6706 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 108.1072 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 82.9533 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -71.8928 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) -97.0467 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -56.7108 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) 61.5769 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) -180.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -61.7124 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 56.7108 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,9) 56.7108 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,6,11,9) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,6,11,12) -56.7108 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,6) 108.3294 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,7) 83.196 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,6) -71.6706 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,7) -96.8039 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,3) -108.1072 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,5) -82.9533 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,3) 71.8928 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,5) 97.0467 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,16) 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 0.139937 1.473468 0.240706 2 1 0 0.212591 2.120469 1.089830 3 6 0 -1.115648 1.165682 -0.300307 4 1 0 -2.001661 1.577681 0.135741 5 1 0 -1.188303 0.518681 -1.149430 6 6 0 1.300365 0.933865 -0.330394 7 1 0 1.227711 0.286863 -1.179518 8 1 0 2.259032 1.168866 0.082681 9 6 0 -0.139937 -1.473468 -0.240706 10 1 0 -0.212591 -2.120469 -1.089830 11 6 0 1.115648 -1.165682 0.300307 12 1 0 2.001661 -1.577681 -0.135741 13 1 0 1.188303 -0.518681 1.149430 14 6 0 -1.300365 -0.933865 0.330394 15 1 0 -1.227711 -0.286863 1.179518 16 1 0 -2.259032 -1.168866 -0.082681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.146700 2.471400 1.070000 0.000000 5 H 2.146700 3.089097 1.070000 1.853294 0.000000 6 C 1.401400 2.146700 2.427296 3.396345 2.652671 7 H 2.146700 3.089097 2.652671 3.718193 2.427296 8 H 2.146700 2.471400 3.396345 4.280590 3.718193 9 C 2.999087 3.848505 2.814370 3.594057 2.427655 10 H 3.848505 4.787197 3.498235 4.287087 2.814370 11 C 2.814370 3.498235 3.282481 4.155808 3.201095 12 H 3.594057 4.287087 4.155808 5.104567 3.949452 13 H 2.427655 2.814370 3.201095 3.949452 3.465420 14 C 2.806736 3.492096 2.200000 2.614875 2.076614 15 H 2.418800 2.806736 2.076614 2.272663 2.464641 16 H 3.583513 4.278251 2.608602 2.767214 2.265443 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.806736 2.418800 3.583513 0.000000 10 H 3.492096 2.806736 4.278251 1.070000 0.000000 11 C 2.200000 2.076614 2.608602 1.401400 2.146700 12 H 2.614875 2.272663 2.767214 2.146700 2.471400 13 H 2.076614 2.464641 2.265443 2.146700 3.089097 14 C 3.269381 3.187661 4.141515 1.401400 2.146700 15 H 3.187661 3.453014 3.934409 2.146700 3.089097 16 H 4.141515 3.934409 5.089720 2.146700 2.471400 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.427296 3.396345 2.652671 0.000000 15 H 2.652671 3.718193 2.427296 1.070000 0.000000 16 H 3.396345 4.280590 3.718193 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139937 1.473468 0.240706 2 1 0 0.212591 2.120469 1.089830 3 6 0 -1.115648 1.165682 -0.300307 4 1 0 -2.001661 1.577681 0.135741 5 1 0 -1.188303 0.518681 -1.149430 6 6 0 1.300365 0.933865 -0.330394 7 1 0 1.227711 0.286863 -1.179518 8 1 0 2.259032 1.168866 0.082681 9 6 0 -0.139937 -1.473468 -0.240706 10 1 0 -0.212591 -2.120469 -1.089830 11 6 0 1.115648 -1.165682 0.300307 12 1 0 2.001661 -1.577681 -0.135741 13 1 0 1.188303 -0.518681 1.149430 14 6 0 -1.300365 -0.933865 0.330394 15 1 0 -1.227711 -0.286863 1.179518 16 1 0 -2.259032 -1.168866 -0.082681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6352290 3.6770939 2.3117664 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6040249940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.551607521 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.43D-02 1.35D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 5.93D-03 3.63D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 9.98D-05 2.95D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.92D-07 2.99D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.08D-08 2.13D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.46D-11 1.91D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.91D-13 1.31D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.57D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 170 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17144 -11.17101 -11.17065 -11.17051 -11.16365 Alpha occ. eigenvalues -- -11.16364 -1.09705 -1.03422 -0.95447 -0.86922 Alpha occ. eigenvalues -- -0.77674 -0.74653 -0.66438 -0.64307 -0.61125 Alpha occ. eigenvalues -- -0.58323 -0.54079 -0.53088 -0.51516 -0.51409 Alpha occ. eigenvalues -- -0.44595 -0.31773 -0.26110 Alpha virt. eigenvalues -- 0.12759 0.16356 0.27404 0.28769 0.29790 Alpha virt. eigenvalues -- 0.30562 0.31902 0.36010 0.36939 0.37395 Alpha virt. eigenvalues -- 0.39027 0.39701 0.40615 0.52652 0.53561 Alpha virt. eigenvalues -- 0.56992 0.57446 0.86234 0.90961 0.92659 Alpha virt. eigenvalues -- 0.93633 0.99353 1.01394 1.03531 1.05646 Alpha virt. eigenvalues -- 1.05917 1.06397 1.13854 1.16983 1.18857 Alpha virt. eigenvalues -- 1.20245 1.26538 1.30030 1.33431 1.34389 Alpha virt. eigenvalues -- 1.37018 1.38572 1.39898 1.42396 1.43008 Alpha virt. eigenvalues -- 1.48381 1.58905 1.66831 1.67999 1.68065 Alpha virt. eigenvalues -- 1.74597 1.85643 1.96473 2.20695 2.23050 Alpha virt. eigenvalues -- 2.47487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315763 0.405235 0.430367 -0.048259 -0.049313 0.430578 2 H 0.405235 0.438529 -0.034557 -0.000938 0.001510 -0.034525 3 C 0.430367 -0.034557 5.405519 0.391693 0.405815 -0.104338 4 H -0.048259 -0.000938 0.391693 0.456976 -0.017451 0.002693 5 H -0.049313 0.001510 0.405815 -0.017451 0.432054 0.001479 6 C 0.430578 -0.034525 -0.104338 0.002693 0.001479 5.406359 7 H -0.049364 0.001510 0.001473 0.000011 0.001241 0.405994 8 H -0.048257 -0.000938 0.002695 -0.000048 0.000010 0.391739 9 C -0.017404 -0.000060 -0.034481 0.000883 -0.012169 -0.035310 10 H -0.000060 0.000000 0.000097 -0.000005 0.000269 0.000102 11 C -0.034481 0.000097 -0.012040 0.000063 0.000461 0.028525 12 H 0.000883 -0.000005 0.000063 0.000000 -0.000002 -0.004695 13 H -0.012169 0.000269 0.000461 -0.000002 0.000093 -0.022888 14 C -0.035310 0.000102 0.028525 -0.004695 -0.022888 -0.012515 15 H -0.012490 0.000269 -0.023059 -0.001217 0.000426 0.000479 16 H 0.000903 -0.000005 -0.004840 -0.000113 -0.001270 0.000069 7 8 9 10 11 12 1 C -0.049364 -0.048257 -0.017404 -0.000060 -0.034481 0.000883 2 H 0.001510 -0.000938 -0.000060 0.000000 0.000097 -0.000005 3 C 0.001473 0.002695 -0.034481 0.000097 -0.012040 0.000063 4 H 0.000011 -0.000048 0.000883 -0.000005 0.000063 0.000000 5 H 0.001241 0.000010 -0.012169 0.000269 0.000461 -0.000002 6 C 0.405994 0.391739 -0.035310 0.000102 0.028525 -0.004695 7 H 0.432351 -0.017447 -0.012490 0.000269 -0.023059 -0.001217 8 H -0.017447 0.457124 0.000903 -0.000005 -0.004840 -0.000113 9 C -0.012490 0.000903 5.315763 0.405235 0.430367 -0.048259 10 H 0.000269 -0.000005 0.405235 0.438529 -0.034557 -0.000938 11 C -0.023059 -0.004840 0.430367 -0.034557 5.405519 0.391693 12 H -0.001217 -0.000113 -0.048259 -0.000938 0.391693 0.456976 13 H 0.000426 -0.001270 -0.049313 0.001510 0.405815 -0.017451 14 C 0.000479 0.000069 0.430578 -0.034525 -0.104338 0.002693 15 H 0.000098 -0.000002 -0.049364 0.001510 0.001473 0.000011 16 H -0.000002 0.000000 -0.048257 -0.000938 0.002695 -0.000048 13 14 15 16 1 C -0.012169 -0.035310 -0.012490 0.000903 2 H 0.000269 0.000102 0.000269 -0.000005 3 C 0.000461 0.028525 -0.023059 -0.004840 4 H -0.000002 -0.004695 -0.001217 -0.000113 5 H 0.000093 -0.022888 0.000426 -0.001270 6 C -0.022888 -0.012515 0.000479 0.000069 7 H 0.000426 0.000479 0.000098 -0.000002 8 H -0.001270 0.000069 -0.000002 0.000000 9 C -0.049313 0.430578 -0.049364 -0.048257 10 H 0.001510 -0.034525 0.001510 -0.000938 11 C 0.405815 -0.104338 0.001473 0.002695 12 H -0.017451 0.002693 0.000011 -0.000048 13 H 0.432054 0.001479 0.001241 0.000010 14 C 0.001479 5.406359 0.405994 0.391739 15 H 0.001241 0.405994 0.432351 -0.017447 16 H 0.000010 0.391739 -0.017447 0.457124 Mulliken charges: 1 1 C -0.276621 2 H 0.223507 3 C -0.453391 4 H 0.220410 5 H 0.259735 6 C -0.453747 7 H 0.259727 8 H 0.220381 9 C -0.276621 10 H 0.223507 11 C -0.453391 12 H 0.220410 13 H 0.259735 14 C -0.453747 15 H 0.259727 16 H 0.220381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053114 3 C 0.026753 6 C 0.026360 9 C -0.053114 11 C 0.026753 14 C 0.026360 APT charges: 1 1 C -0.539123 2 H 0.539680 3 C -0.831644 4 H 0.541673 5 H 0.290505 6 C -0.831405 7 H 0.290499 8 H 0.539817 9 C -0.539123 10 H 0.539680 11 C -0.831644 12 H 0.541673 13 H 0.290505 14 C -0.831405 15 H 0.290499 16 H 0.539817 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000556 3 C 0.000534 6 C -0.001090 9 C 0.000556 11 C 0.000534 14 C -0.001090 Electronic spatial extent (au): = 591.0098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6415 YY= -43.7612 ZZ= -39.3309 XY= -0.7310 XZ= 0.5076 YZ= 5.7155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9364 YY= -4.1833 ZZ= 0.2470 XY= -0.7310 XZ= 0.5076 YZ= 5.7155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.7849 YYYY= -426.7529 ZZZZ= -87.6799 XXXY= -3.9108 XXXZ= 3.9508 YYYX= -5.9642 YYYZ= 29.5140 ZZZX= 2.6837 ZZZY= 12.0164 XXYY= -118.5367 XXZZ= -72.0038 YYZZ= -83.5862 XXYZ= 10.1246 YYXZ= 1.2599 ZZXY= -1.0148 N-N= 2.286040249940D+02 E-N=-9.952126682989D+02 KE= 2.311349486305D+02 Symmetry AG KE= 1.142751561077D+02 Symmetry AU KE= 1.168597925228D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.920 -0.128 78.785 -0.090 3.310 40.468 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054475 0.004753336 -0.048629570 2 1 0.000017158 -0.000231156 0.003831570 3 6 0.023567146 -0.010993560 0.011820196 4 1 -0.003648025 0.001130807 -0.004515229 5 1 -0.002723179 0.030431216 -0.015446419 6 6 -0.024353618 -0.006155569 0.012432274 7 1 0.008097058 0.029532668 -0.015561152 8 1 0.003695326 0.000712966 -0.004819157 9 6 -0.000054475 -0.004753336 0.048629570 10 1 -0.000017158 0.000231156 -0.003831570 11 6 -0.023567146 0.010993560 -0.011820196 12 1 0.003648025 -0.001130807 0.004515229 13 1 0.002723179 -0.030431216 0.015446419 14 6 0.024353618 0.006155569 -0.012432274 15 1 -0.008097058 -0.029532668 0.015561152 16 1 -0.003695326 -0.000712966 0.004819157 ------------------------------------------------------------------- Cartesian Forces: Max 0.048629570 RMS 0.016365643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025055625 RMS 0.007954744 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 --- -0.06237 0.00284 0.00756 0.01181 0.01408 Eigenvalues --- 0.01950 0.02008 0.02270 0.02354 0.02710 Eigenvalues --- 0.03023 0.03251 0.03456 0.03649 0.03816 Eigenvalues --- 0.05754 0.06740 0.07010 0.07208 0.07932 Eigenvalues --- 0.08289 0.10093 0.10585 0.11361 0.14131 Eigenvalues --- 0.14459 0.15508 0.16959 0.28694 0.35116 Eigenvalues --- 0.37013 0.38110 0.39607 0.40436 0.40780 Eigenvalues --- 0.40816 0.40869 0.40945 0.41036 0.42259 Eigenvalues --- 0.45352 0.51196 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.48058 0.42114 -0.20772 -0.20027 -0.18231 A32 D2 D7 D11 R3 1 0.17596 -0.17280 -0.16454 -0.15503 -0.14697 RFO step: Lambda0=8.953338366D-07 Lambda=-5.04147043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03404810 RMS(Int)= 0.00137381 Iteration 2 RMS(Cart)= 0.00096712 RMS(Int)= 0.00067245 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00067245 ClnCor: largest displacement from symmetrization is 3.93D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00290 0.00000 0.00424 0.00424 2.02625 R2 2.64826 -0.02115 0.00000 -0.02264 -0.02268 2.62558 R3 2.64826 -0.02174 0.00000 -0.02042 -0.02032 2.62795 R4 2.02201 0.00162 0.00000 0.00187 0.00187 2.02388 R5 2.02201 -0.01261 0.00000 -0.01184 -0.01115 2.01085 R6 4.15740 0.01044 0.00000 -0.02031 -0.02889 4.12851 R7 3.92423 0.02506 0.00000 0.14952 0.13721 4.06144 R8 2.02201 -0.01087 0.00000 -0.01022 -0.00964 2.01236 R9 2.02201 0.00161 0.00000 0.00171 0.00171 2.02372 R10 4.15740 0.00102 0.00000 -0.04208 -0.02889 4.12851 R11 3.92423 0.02053 0.00000 0.12234 0.13721 4.06144 R12 3.92423 0.01877 0.00000 0.12238 0.13992 4.06415 R13 2.02201 0.00290 0.00000 0.00434 0.00424 2.02625 R14 2.64826 -0.02090 0.00000 -0.02038 -0.02268 2.62558 R15 2.64826 -0.02091 0.00000 -0.02210 -0.02032 2.62795 R16 2.02201 0.00162 0.00000 0.00172 0.00187 2.02388 R17 2.02201 -0.00975 0.00000 -0.01042 -0.01115 2.01085 R18 2.02201 -0.00606 0.00000 -0.00168 -0.00964 2.01236 R19 2.02201 0.00161 0.00000 0.00160 0.00171 2.02372 A1 2.09440 -0.00256 0.00000 -0.00773 -0.00782 2.08658 A2 2.09440 -0.00255 0.00000 -0.00769 -0.00776 2.08663 A3 2.09440 0.00511 0.00000 0.01542 0.01513 2.10952 A4 2.09440 0.00313 0.00000 0.00951 0.00908 2.10347 A5 2.09440 0.00335 0.00000 0.00843 0.00699 2.10138 A6 1.74584 -0.00129 0.00000 -0.00514 -0.00453 1.74131 A7 2.09440 -0.00648 0.00000 -0.01793 -0.01971 2.07468 A8 1.75291 0.00062 0.00000 -0.00196 -0.00098 1.75193 A9 2.09440 0.00198 0.00000 0.00568 0.00426 2.09865 A10 2.09440 0.00377 0.00000 0.01138 0.01069 2.10508 A11 1.75291 0.00051 0.00000 -0.00290 -0.00487 1.74804 A12 1.50499 0.00577 0.00000 0.00998 0.00848 1.51347 A13 2.09440 -0.00575 0.00000 -0.01706 -0.01887 2.07553 A14 1.71014 0.00634 0.00000 0.07703 0.07724 1.78738 A15 1.74584 0.00031 0.00000 0.00184 0.00047 1.74631 A16 1.49760 0.00008 0.00000 -0.00282 -0.00166 1.49594 A17 2.09440 -0.00299 0.00000 -0.00875 -0.00782 2.08658 A18 2.09440 -0.00298 0.00000 -0.00748 -0.00776 2.08663 A19 2.09440 0.00597 0.00000 0.01623 0.01513 2.10952 A20 1.74584 -0.00070 0.00000 -0.00017 -0.00453 1.74131 A21 1.75291 -0.00056 0.00000 -0.00078 -0.00098 1.75193 A22 1.49760 0.00459 0.00000 0.01258 0.00786 1.50546 A23 1.50499 -0.00063 0.00000 -0.00562 -0.00313 1.50186 A24 1.71014 0.00692 0.00000 0.07708 0.07626 1.78639 A25 2.09440 0.00389 0.00000 0.01078 0.00908 2.10347 A26 2.09440 0.00212 0.00000 0.00687 0.00699 2.10138 A27 2.09440 -0.00601 0.00000 -0.01765 -0.01971 2.07468 A28 1.75291 -0.00390 0.00000 -0.01100 -0.00487 1.74804 A29 1.20760 0.01814 0.00000 0.09753 0.08414 1.29174 A30 1.74584 0.00041 0.00000 0.00182 0.00047 1.74631 A31 1.50499 0.00225 0.00000 0.00102 0.00848 1.51347 A32 1.71014 0.01304 0.00000 0.09100 0.07724 1.78738 A33 1.49760 0.00092 0.00000 0.00084 -0.00166 1.49594 A34 2.09440 -0.00011 0.00000 0.00306 0.00426 2.09865 A35 2.09440 0.00390 0.00000 0.01108 0.01069 2.10508 A36 2.09440 -0.00379 0.00000 -0.01414 -0.01887 2.07553 D1 0.00000 0.00473 0.00000 0.03485 0.03493 0.03493 D2 -3.14159 -0.00581 0.00000 -0.05751 -0.05784 3.08376 D3 -1.89071 0.00365 0.00000 0.03706 0.03574 -1.85497 D4 3.14159 0.00075 0.00000 0.00236 0.00249 -3.13911 D5 0.00000 -0.00979 0.00000 -0.08999 -0.09028 -0.09028 D6 1.25089 -0.00033 0.00000 0.00458 0.00330 1.25418 D7 3.14159 0.00848 0.00000 0.05892 0.05926 -3.08234 D8 0.00000 -0.00515 0.00000 -0.03682 -0.03686 -0.03686 D9 1.88683 -0.00299 0.00000 -0.03218 -0.03549 1.85134 D10 1.44781 -0.00217 0.00000 -0.03578 -0.03516 1.41264 D11 0.00000 0.01246 0.00000 0.09140 0.09170 0.09170 D12 3.14159 -0.00116 0.00000 -0.00434 -0.00442 3.13718 D13 -1.25477 0.00099 0.00000 0.00031 -0.00304 -1.25781 D14 -1.69378 0.00182 0.00000 -0.00330 -0.00272 -1.69650 D15 -0.98979 0.00377 0.00000 0.00814 0.01304 -0.97675 D16 1.07472 0.00504 0.00000 0.01552 0.02109 1.09581 D17 3.14159 0.00076 0.00000 -0.00067 0.00308 -3.13851 D18 3.14159 0.00065 0.00000 0.00035 0.00518 -3.13641 D19 -1.07708 0.00191 0.00000 0.00772 0.01323 -1.06386 D20 0.98979 -0.00236 0.00000 -0.00846 -0.00478 0.98501 D21 0.98979 -0.00629 0.00000 -0.01931 -0.01304 0.97675 D22 3.14159 -0.00255 0.00000 -0.00809 -0.00518 3.13641 D23 3.14159 -0.00198 0.00000 -0.00748 -0.00308 3.13851 D24 -0.98979 0.00176 0.00000 0.00373 0.00478 -0.98501 D25 1.89071 -0.00492 0.00000 -0.03301 -0.03574 1.85497 D26 1.45204 -0.00383 0.00000 -0.03667 -0.03517 1.41688 D27 0.00000 -0.00524 0.00000 -0.03602 -0.03493 -0.03493 D28 3.14159 0.00679 0.00000 0.05950 0.05784 -3.08376 D29 -1.25089 -0.00159 0.00000 -0.00390 -0.00330 -1.25418 D30 -1.68955 -0.00050 0.00000 -0.00756 -0.00272 -1.69227 D31 3.14159 -0.00191 0.00000 -0.00690 -0.00249 3.13911 D32 0.00000 0.01012 0.00000 0.08862 0.09028 0.09028 D33 -1.88683 0.00477 0.00000 0.03306 0.03549 -1.85134 D34 -1.44781 0.00231 0.00000 0.03212 0.03516 -1.41264 D35 -3.14159 -0.01404 0.00000 -0.07356 -0.05926 3.08234 D36 0.00000 0.00416 0.00000 0.03217 0.03686 0.03686 D37 1.25477 0.00144 0.00000 0.00394 0.00304 1.25781 D38 1.69378 -0.00102 0.00000 0.00300 0.00272 1.69650 D39 0.00000 -0.01737 0.00000 -0.10268 -0.09170 -0.09170 D40 3.14159 0.00083 0.00000 0.00306 0.00442 -3.13718 Item Value Threshold Converged? Maximum Force 0.025056 0.000450 NO RMS Force 0.007955 0.000300 NO Maximum Displacement 0.104094 0.001800 NO RMS Displacement 0.033041 0.001200 NO Predicted change in Energy=-2.191455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138217 1.457308 0.214986 2 1 0 0.207050 2.088178 1.079264 3 6 0 -1.110003 1.154940 -0.315063 4 1 0 -1.998425 1.572346 0.113301 5 1 0 -1.191674 0.573765 -1.202682 6 6 0 1.296657 0.921717 -0.337339 7 1 0 1.246715 0.338207 -1.226737 8 1 0 2.256956 1.160716 0.071981 9 6 0 -0.138217 -1.457308 -0.214986 10 1 0 -0.207050 -2.088178 -1.079264 11 6 0 1.110003 -1.154940 0.315063 12 1 0 1.998425 -1.572346 -0.113301 13 1 0 1.191674 -0.573765 1.202682 14 6 0 -1.296657 -0.921717 0.337339 15 1 0 -1.246715 -0.338207 1.226737 16 1 0 -2.256956 -1.160716 -0.071981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072246 0.000000 3 C 1.389400 2.133005 0.000000 4 H 2.142151 2.462374 1.070989 0.000000 5 H 2.135191 3.075249 1.064097 1.838430 0.000000 6 C 1.390649 2.134160 2.418037 3.388799 2.657383 7 H 2.135349 3.075864 2.655620 3.721522 2.449858 8 H 2.144172 2.465142 3.389137 4.275443 3.723214 9 C 2.959101 3.790088 2.788947 3.570287 2.492102 10 H 3.790088 4.719394 3.452122 4.246254 2.840890 11 C 2.788947 3.452122 3.265124 4.140184 3.254180 12 H 3.570287 4.246254 4.140184 5.090701 3.996157 13 H 2.492102 2.840890 3.254180 3.996157 3.575325 14 C 2.780934 3.445440 2.184713 2.600580 2.149221 15 H 2.483053 2.832407 2.150658 2.335598 2.595535 16 H 3.559951 4.236981 2.595545 2.751508 2.328462 6 7 8 9 10 6 C 0.000000 7 H 1.064897 0.000000 8 H 1.070905 1.839504 0.000000 9 C 2.780934 2.483053 3.559951 0.000000 10 H 3.445440 2.832407 4.236981 1.072246 0.000000 11 C 2.184713 2.150658 2.595545 1.389400 2.133005 12 H 2.600580 2.335598 2.751508 2.142151 2.462374 13 H 2.149221 2.595535 2.328462 2.135191 3.075249 14 C 3.252494 3.240753 4.127361 1.390649 2.134160 15 H 3.240753 3.562900 3.981952 2.135349 3.075864 16 H 4.127361 3.981952 5.077911 2.144172 2.465142 11 12 13 14 15 11 C 0.000000 12 H 1.070989 0.000000 13 H 1.064097 1.838430 0.000000 14 C 2.418037 3.388799 2.657383 0.000000 15 H 2.655620 3.721522 2.449858 1.064897 0.000000 16 H 3.389137 4.275443 3.723214 1.070905 1.839504 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138217 1.457308 0.214986 2 1 0 0.207050 2.088178 1.079264 3 6 0 -1.110003 1.154940 -0.315063 4 1 0 -1.998425 1.572346 0.113301 5 1 0 -1.191674 0.573765 -1.202682 6 6 0 1.296657 0.921717 -0.337339 7 1 0 1.246715 0.338207 -1.226737 8 1 0 2.256956 1.160716 0.071981 9 6 0 -0.138217 -1.457308 -0.214986 10 1 0 -0.207050 -2.088178 -1.079264 11 6 0 1.110003 -1.154940 0.315063 12 1 0 1.998425 -1.572346 -0.113301 13 1 0 1.191674 -0.573765 1.202682 14 6 0 -1.296657 -0.921717 0.337339 15 1 0 -1.246715 -0.338207 1.226737 16 1 0 -2.256956 -1.160716 -0.071981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6429618 3.7307833 2.3411207 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4191014071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.09D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004227 0.001120 0.000373 Ang= 0.50 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.573406060 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002009160 0.011526758 -0.034232629 2 1 -0.000093923 -0.001411004 0.003195356 3 6 0.012871432 -0.014450067 0.009822832 4 1 -0.002279272 0.001292886 -0.003457291 5 1 -0.001998176 0.023516945 -0.015974972 6 6 -0.015765555 -0.011347673 0.009602357 7 1 0.006388178 0.023062255 -0.015429564 8 1 0.002385986 0.001105687 -0.003595038 9 6 -0.002009160 -0.011526758 0.034232629 10 1 0.000093923 0.001411004 -0.003195356 11 6 -0.012871432 0.014450067 -0.009822832 12 1 0.002279272 -0.001292886 0.003457291 13 1 0.001998176 -0.023516945 0.015974972 14 6 0.015765555 0.011347673 -0.009602357 15 1 -0.006388178 -0.023062255 0.015429564 16 1 -0.002385986 -0.001105687 0.003595038 ------------------------------------------------------------------- Cartesian Forces: Max 0.034232629 RMS 0.012785288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020478025 RMS 0.005774310 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 --- -0.06231 0.00498 0.00755 0.01185 0.01418 Eigenvalues --- 0.01950 0.02007 0.02276 0.02361 0.02708 Eigenvalues --- 0.03022 0.03256 0.03452 0.03610 0.03812 Eigenvalues --- 0.05746 0.06730 0.07007 0.07194 0.07898 Eigenvalues --- 0.08282 0.10075 0.10575 0.11342 0.14120 Eigenvalues --- 0.14448 0.15518 0.16947 0.28687 0.35055 Eigenvalues --- 0.36959 0.38091 0.39604 0.40436 0.40780 Eigenvalues --- 0.40817 0.40869 0.40945 0.41040 0.42255 Eigenvalues --- 0.45351 0.51309 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.47768 0.42162 -0.20592 -0.19868 -0.18336 D2 A32 D7 D11 R3 1 -0.17444 0.16974 -0.16592 -0.15622 -0.14773 RFO step: Lambda0=2.308942783D-07 Lambda=-4.01474950D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.03436979 RMS(Int)= 0.00144158 Iteration 2 RMS(Cart)= 0.00100312 RMS(Int)= 0.00073167 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00073167 ClnCor: largest displacement from symmetrization is 2.68D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02625 0.00174 0.00000 0.00263 0.00263 2.02888 R2 2.62558 -0.01067 0.00000 -0.01097 -0.01102 2.61456 R3 2.62795 -0.01242 0.00000 -0.01051 -0.01040 2.61755 R4 2.02388 0.00101 0.00000 0.00131 0.00131 2.02519 R5 2.01085 -0.00675 0.00000 -0.00464 -0.00381 2.00704 R6 4.12851 0.00576 0.00000 -0.04567 -0.05283 4.07568 R7 4.06144 0.02048 0.00000 0.14367 0.13349 4.19492 R8 2.01236 -0.00560 0.00000 -0.00354 -0.00291 2.00945 R9 2.02372 0.00101 0.00000 0.00125 0.00125 2.02497 R10 4.12851 -0.00109 0.00000 -0.06307 -0.05283 4.07568 R11 4.06144 0.01628 0.00000 0.11684 0.13349 4.19492 R12 4.06415 0.01507 0.00000 0.11751 0.13106 4.19521 R13 2.02625 0.00174 0.00000 0.00271 0.00263 2.02888 R14 2.62558 -0.01064 0.00000 -0.00920 -0.01102 2.61456 R15 2.62795 -0.01161 0.00000 -0.01189 -0.01040 2.61755 R16 2.02388 0.00101 0.00000 0.00121 0.00131 2.02519 R17 2.01085 -0.00442 0.00000 -0.00333 -0.00381 2.00704 R18 2.01236 -0.00005 0.00000 0.00430 -0.00291 2.00945 R19 2.02372 0.00101 0.00000 0.00118 0.00125 2.02497 A1 2.08658 -0.00166 0.00000 -0.00450 -0.00463 2.08195 A2 2.08663 -0.00170 0.00000 -0.00455 -0.00465 2.08199 A3 2.10952 0.00326 0.00000 0.00796 0.00756 2.11708 A4 2.10347 0.00191 0.00000 0.00483 0.00431 2.10779 A5 2.10138 0.00204 0.00000 0.00221 0.00041 2.10179 A6 1.74131 -0.00083 0.00000 -0.00375 -0.00343 1.73789 A7 2.07468 -0.00472 0.00000 -0.01508 -0.01713 2.05755 A8 1.75193 0.00023 0.00000 -0.00313 -0.00234 1.74959 A9 2.09865 0.00098 0.00000 0.00085 -0.00078 2.09787 A10 2.10508 0.00232 0.00000 0.00574 0.00499 2.11007 A11 1.74804 0.00027 0.00000 -0.00284 -0.00443 1.74360 A12 1.51347 0.00353 0.00000 0.00522 0.00417 1.51764 A13 2.07553 -0.00424 0.00000 -0.01486 -0.01679 2.05873 A14 1.78738 0.00675 0.00000 0.08535 0.08497 1.87235 A15 1.74631 0.00028 0.00000 0.00057 -0.00058 1.74572 A16 1.49594 -0.00001 0.00000 -0.00224 -0.00076 1.49518 A17 2.08658 -0.00205 0.00000 -0.00571 -0.00463 2.08195 A18 2.08663 -0.00195 0.00000 -0.00419 -0.00465 2.08199 A19 2.10952 0.00391 0.00000 0.00894 0.00756 2.11708 A20 1.74131 -0.00025 0.00000 0.00049 -0.00343 1.73789 A21 1.75193 -0.00045 0.00000 -0.00154 -0.00234 1.74959 A22 1.50546 0.00313 0.00000 0.00878 0.00477 1.51023 A23 1.50186 -0.00061 0.00000 -0.00444 -0.00278 1.49908 A24 1.78639 0.00701 0.00000 0.08488 0.08675 1.87315 A25 2.10347 0.00249 0.00000 0.00560 0.00431 2.10779 A26 2.10138 0.00103 0.00000 0.00135 0.00041 2.10179 A27 2.07468 -0.00436 0.00000 -0.01502 -0.01713 2.05755 A28 1.74804 -0.00292 0.00000 -0.00899 -0.00443 1.74360 A29 1.29174 0.01488 0.00000 0.09934 0.09180 1.38354 A30 1.74631 0.00050 0.00000 0.00121 -0.00058 1.74572 A31 1.51347 0.00092 0.00000 -0.00170 0.00417 1.51764 A32 1.78738 0.01159 0.00000 0.09339 0.08497 1.87235 A33 1.49594 0.00074 0.00000 0.00176 -0.00076 1.49518 A34 2.09865 -0.00038 0.00000 -0.00122 -0.00078 2.09787 A35 2.10508 0.00225 0.00000 0.00559 0.00499 2.11007 A36 2.07553 -0.00309 0.00000 -0.01312 -0.01679 2.05873 D1 0.03493 0.00425 0.00000 0.04010 0.04013 0.07506 D2 3.08376 -0.00576 0.00000 -0.06251 -0.06271 3.02104 D3 -1.85497 0.00381 0.00000 0.04465 0.04370 -1.81126 D4 -3.13911 0.00052 0.00000 0.00131 0.00139 -3.13772 D5 -0.09028 -0.00949 0.00000 -0.10130 -0.10145 -0.19173 D6 1.25418 0.00008 0.00000 0.00585 0.00496 1.25915 D7 -3.08234 0.00728 0.00000 0.06055 0.06082 -3.02152 D8 -0.03686 -0.00450 0.00000 -0.04132 -0.04129 -0.07815 D9 1.85134 -0.00309 0.00000 -0.04036 -0.04314 1.80820 D10 1.41264 -0.00269 0.00000 -0.04154 -0.04029 1.37235 D11 0.09170 0.01100 0.00000 0.09934 0.09956 0.19126 D12 3.13718 -0.00077 0.00000 -0.00253 -0.00255 3.13463 D13 -1.25781 0.00064 0.00000 -0.00157 -0.00440 -1.26221 D14 -1.69650 0.00104 0.00000 -0.00275 -0.00155 -1.69806 D15 -0.97675 0.00223 0.00000 0.00215 0.00549 -0.97126 D16 1.09581 0.00319 0.00000 0.00762 0.01195 1.10776 D17 -3.13851 0.00063 0.00000 -0.00123 0.00183 -3.13669 D18 -3.13641 0.00038 0.00000 -0.00072 0.00279 -3.13363 D19 -1.06386 0.00135 0.00000 0.00474 0.00925 -1.05461 D20 0.98501 -0.00122 0.00000 -0.00410 -0.00087 0.98413 D21 0.97675 -0.00420 0.00000 -0.01092 -0.00549 0.97126 D22 3.13641 -0.00177 0.00000 -0.00528 -0.00279 3.13363 D23 3.13851 -0.00154 0.00000 -0.00554 -0.00183 3.13669 D24 -0.98501 0.00089 0.00000 0.00010 0.00087 -0.98413 D25 1.85497 -0.00434 0.00000 -0.03918 -0.04370 1.81126 D26 1.41688 -0.00372 0.00000 -0.04041 -0.04108 1.37580 D27 -0.03493 -0.00456 0.00000 -0.03974 -0.04013 -0.07506 D28 -3.08376 0.00631 0.00000 0.06335 0.06271 -3.02104 D29 -1.25418 -0.00120 0.00000 -0.00449 -0.00496 -1.25915 D30 -1.69227 -0.00058 0.00000 -0.00572 -0.00234 -1.69461 D31 3.13911 -0.00142 0.00000 -0.00505 -0.00139 3.13772 D32 0.09028 0.00945 0.00000 0.09804 0.10145 0.19173 D33 -1.85134 0.00418 0.00000 0.03881 0.04314 -1.80820 D34 -1.41264 0.00254 0.00000 0.03600 0.04029 -1.37235 D35 3.08234 -0.01141 0.00000 -0.07122 -0.06082 3.02152 D36 0.03686 0.00367 0.00000 0.03630 0.04129 0.07815 D37 1.25781 0.00104 0.00000 0.00409 0.00440 1.26221 D38 1.69650 -0.00060 0.00000 0.00128 0.00155 1.69806 D39 -0.09170 -0.01455 0.00000 -0.10594 -0.09956 -0.19126 D40 -3.13718 0.00053 0.00000 0.00158 0.00255 -3.13463 Item Value Threshold Converged? Maximum Force 0.020478 0.000450 NO RMS Force 0.005774 0.000300 NO Maximum Displacement 0.105006 0.001800 NO RMS Displacement 0.034028 0.001200 NO Predicted change in Energy=-1.798702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136879 1.439562 0.192941 2 1 0 0.202089 2.050615 1.073316 3 6 0 -1.107717 1.136542 -0.329950 4 1 0 -1.997414 1.559466 0.092045 5 1 0 -1.191628 0.627387 -1.258249 6 6 0 1.294205 0.902835 -0.346641 7 1 0 1.262068 0.387942 -1.276467 8 1 0 2.255323 1.146908 0.059480 9 6 0 -0.136879 -1.439562 -0.192941 10 1 0 -0.202089 -2.050615 -1.073316 11 6 0 1.107717 -1.136542 0.329950 12 1 0 1.997414 -1.559466 -0.092045 13 1 0 1.191628 -0.627387 1.258249 14 6 0 -1.294205 -0.902835 0.346641 15 1 0 -1.262068 -0.387942 1.276467 16 1 0 -2.255323 -1.146908 -0.059480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073638 0.000000 3 C 1.383566 2.126094 0.000000 4 H 2.140038 2.458035 1.071684 0.000000 5 H 2.128500 3.066631 1.062082 1.827938 0.000000 6 C 1.385146 2.127532 2.413323 3.385021 2.662005 7 H 2.128642 3.067494 2.659356 3.724180 2.465419 8 H 2.142723 2.461772 3.385528 4.272826 3.726632 9 C 2.917740 3.728223 2.756376 3.540760 2.553362 10 H 3.728223 4.646664 3.395692 4.196897 2.860959 11 C 2.756376 3.395692 3.241994 4.119089 3.304665 12 H 3.540760 4.196897 4.119089 5.071517 4.038855 13 H 2.553362 2.860959 3.304665 4.038855 3.686073 14 C 2.749263 3.389664 2.156759 2.573373 2.219859 15 H 2.543786 2.851594 2.220011 2.394993 2.731417 16 H 3.532163 4.188825 2.569883 2.722855 2.390945 6 7 8 9 10 6 C 0.000000 7 H 1.063355 0.000000 8 H 1.071566 1.829574 0.000000 9 C 2.749263 2.543786 3.532163 0.000000 10 H 3.389664 2.851594 4.188825 1.073638 0.000000 11 C 2.156759 2.220011 2.569883 1.383566 2.126094 12 H 2.573373 2.394993 2.722855 2.140038 2.458035 13 H 2.219859 2.731417 2.390945 2.128500 3.066631 14 C 3.231246 3.291673 4.108900 1.385146 2.127532 15 H 3.291673 3.672972 4.026023 2.128642 3.067494 16 H 4.108900 4.026023 5.061785 2.142723 2.461772 11 12 13 14 15 11 C 0.000000 12 H 1.071684 0.000000 13 H 1.062082 1.827938 0.000000 14 C 2.413323 3.385021 2.662005 0.000000 15 H 2.659356 3.724180 2.465419 1.063355 0.000000 16 H 3.385528 4.272826 3.726632 1.071566 1.829574 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136879 1.439562 0.192941 2 1 0 0.202089 2.050615 1.073316 3 6 0 -1.107717 1.136542 -0.329950 4 1 0 -1.997414 1.559466 0.092045 5 1 0 -1.191628 0.627387 -1.258249 6 6 0 1.294205 0.902835 -0.346641 7 1 0 1.262068 0.387942 -1.276467 8 1 0 2.255323 1.146908 0.059480 9 6 0 -0.136879 -1.439562 -0.192941 10 1 0 -0.202089 -2.050615 -1.073316 11 6 0 1.107717 -1.136542 0.329950 12 1 0 1.997414 -1.559466 -0.092045 13 1 0 1.191628 -0.627387 1.258249 14 6 0 -1.294205 -0.902835 0.346641 15 1 0 -1.262068 -0.387942 1.276467 16 1 0 -2.255323 -1.146908 -0.059480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6344255 3.8062944 2.3777331 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2048666683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004246 0.000747 0.000277 Ang= 0.50 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591010036 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002860043 0.015522061 -0.024198590 2 1 -0.000184875 -0.002282299 0.002820364 3 6 0.006805011 -0.015866440 0.008151813 4 1 -0.001403978 0.001448913 -0.002497967 5 1 -0.001616604 0.017755712 -0.014320743 6 6 -0.010599854 -0.013961702 0.007516320 7 1 0.005105607 0.017643033 -0.013478497 8 1 0.001572790 0.001374149 -0.002543077 9 6 -0.002860043 -0.015522061 0.024198590 10 1 0.000184875 0.002282299 -0.002820364 11 6 -0.006805011 0.015866440 -0.008151813 12 1 0.001403978 -0.001448913 0.002497967 13 1 0.001616604 -0.017755712 0.014320743 14 6 0.010599854 0.013961702 -0.007516320 15 1 -0.005105607 -0.017643033 0.013478497 16 1 -0.001572790 -0.001374149 0.002543077 ------------------------------------------------------------------- Cartesian Forces: Max 0.024198590 RMS 0.010486667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015803965 RMS 0.004284124 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 --- -0.06212 0.00754 0.00919 0.01209 0.01466 Eigenvalues --- 0.01954 0.02004 0.02291 0.02422 0.02703 Eigenvalues --- 0.03022 0.03304 0.03453 0.03575 0.03806 Eigenvalues --- 0.05736 0.06714 0.06993 0.07178 0.07858 Eigenvalues --- 0.08271 0.10032 0.10541 0.11276 0.14079 Eigenvalues --- 0.14409 0.15553 0.16912 0.28661 0.34840 Eigenvalues --- 0.36772 0.37975 0.39595 0.40436 0.40779 Eigenvalues --- 0.40816 0.40868 0.40945 0.41042 0.42244 Eigenvalues --- 0.45348 0.51427 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.47428 0.42370 -0.20478 -0.19757 -0.18281 D2 D7 A32 D11 R3 1 -0.17466 -0.16683 0.16280 -0.15700 -0.14803 RFO step: Lambda0=6.390898611D-07 Lambda=-2.96589141D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03393168 RMS(Int)= 0.00152380 Iteration 2 RMS(Cart)= 0.00104799 RMS(Int)= 0.00081770 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00081770 ClnCor: largest displacement from symmetrization is 1.84D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02888 0.00100 0.00000 0.00156 0.00156 2.03044 R2 2.61456 -0.00460 0.00000 -0.00325 -0.00332 2.61125 R3 2.61755 -0.00664 0.00000 -0.00419 -0.00407 2.61347 R4 2.02519 0.00075 0.00000 0.00151 0.00151 2.02670 R5 2.00704 -0.00295 0.00000 0.00150 0.00242 2.00947 R6 4.07568 0.00276 0.00000 -0.06106 -0.06609 4.00959 R7 4.19492 0.01580 0.00000 0.13737 0.12957 4.32449 R8 2.00945 -0.00228 0.00000 0.00189 0.00256 2.01201 R9 2.02497 0.00076 0.00000 0.00155 0.00155 2.02652 R10 4.07568 -0.00212 0.00000 -0.07276 -0.06609 4.00959 R11 4.19492 0.01233 0.00000 0.11338 0.12957 4.32449 R12 4.19521 0.01153 0.00000 0.11451 0.12365 4.31886 R13 2.02888 0.00100 0.00000 0.00162 0.00156 2.03044 R14 2.61456 -0.00467 0.00000 -0.00231 -0.00332 2.61125 R15 2.61755 -0.00596 0.00000 -0.00492 -0.00407 2.61347 R16 2.02519 0.00075 0.00000 0.00148 0.00151 2.02670 R17 2.00704 -0.00108 0.00000 0.00269 0.00242 2.00947 R18 2.00945 0.00309 0.00000 0.00803 0.00256 2.01201 R19 2.02497 0.00076 0.00000 0.00148 0.00155 2.02652 A1 2.08195 -0.00091 0.00000 -0.00203 -0.00233 2.07962 A2 2.08199 -0.00100 0.00000 -0.00240 -0.00264 2.07934 A3 2.11708 0.00169 0.00000 0.00130 0.00072 2.11780 A4 2.10779 0.00091 0.00000 0.00013 -0.00050 2.10729 A5 2.10179 0.00110 0.00000 -0.00338 -0.00563 2.09616 A6 1.73789 -0.00033 0.00000 0.00056 0.00067 1.73856 A7 2.05755 -0.00340 0.00000 -0.01527 -0.01771 2.03984 A8 1.74959 0.00010 0.00000 -0.00243 -0.00176 1.74783 A9 2.09787 0.00042 0.00000 -0.00265 -0.00459 2.09328 A10 2.11007 0.00111 0.00000 0.00007 -0.00079 2.10927 A11 1.74360 0.00031 0.00000 0.00051 -0.00071 1.74290 A12 1.51764 0.00224 0.00000 0.00660 0.00583 1.52347 A13 2.05873 -0.00311 0.00000 -0.01556 -0.01772 2.04102 A14 1.87235 0.00614 0.00000 0.08809 0.08731 1.95965 A15 1.74572 0.00030 0.00000 0.00090 -0.00020 1.74552 A16 1.49518 -0.00002 0.00000 -0.00068 0.00098 1.49616 A17 2.08195 -0.00126 0.00000 -0.00332 -0.00233 2.07962 A18 2.08199 -0.00108 0.00000 -0.00172 -0.00264 2.07934 A19 2.11708 0.00216 0.00000 0.00222 0.00072 2.11780 A20 1.73789 0.00016 0.00000 0.00361 0.00067 1.73856 A21 1.74959 -0.00028 0.00000 -0.00079 -0.00176 1.74783 A22 1.51023 0.00225 0.00000 0.01022 0.00733 1.51756 A23 1.49908 -0.00047 0.00000 -0.00240 -0.00115 1.49793 A24 1.87315 0.00614 0.00000 0.08720 0.09123 1.96438 A25 2.10779 0.00129 0.00000 0.00037 -0.00050 2.10729 A26 2.10179 0.00037 0.00000 -0.00312 -0.00563 2.09616 A27 2.05755 -0.00313 0.00000 -0.01535 -0.01771 2.03984 A28 1.74360 -0.00193 0.00000 -0.00397 -0.00071 1.74290 A29 1.38354 0.01154 0.00000 0.09977 0.09587 1.47941 A30 1.74572 0.00054 0.00000 0.00151 -0.00020 1.74552 A31 1.51764 0.00039 0.00000 0.00120 0.00583 1.52347 A32 1.87235 0.00941 0.00000 0.09253 0.08731 1.95965 A33 1.49518 0.00062 0.00000 0.00326 0.00098 1.49616 A34 2.09787 -0.00050 0.00000 -0.00489 -0.00459 2.09328 A35 2.11007 0.00098 0.00000 0.00024 -0.00079 2.10927 A36 2.05873 -0.00246 0.00000 -0.01401 -0.01772 2.04102 D1 0.07506 0.00380 0.00000 0.04967 0.04962 0.12468 D2 3.02104 -0.00501 0.00000 -0.06370 -0.06376 2.95729 D3 -1.81126 0.00356 0.00000 0.05221 0.05150 -1.75976 D4 -3.13772 0.00024 0.00000 -0.00176 -0.00175 -3.13946 D5 -0.19173 -0.00858 0.00000 -0.11513 -0.11512 -0.30685 D6 1.25915 0.00000 0.00000 0.00077 0.00013 1.25928 D7 -3.02152 0.00582 0.00000 0.05959 0.05980 -2.96172 D8 -0.07815 -0.00393 0.00000 -0.04982 -0.04971 -0.12785 D9 1.80820 -0.00293 0.00000 -0.04834 -0.05074 1.75746 D10 1.37235 -0.00273 0.00000 -0.04661 -0.04492 1.32743 D11 0.19126 0.00938 0.00000 0.11101 0.11115 0.30241 D12 3.13463 -0.00037 0.00000 0.00160 0.00164 3.13627 D13 -1.26221 0.00063 0.00000 0.00308 0.00061 -1.26160 D14 -1.69806 0.00084 0.00000 0.00481 0.00643 -1.69163 D15 -0.97126 0.00105 0.00000 -0.00145 0.00076 -0.97050 D16 1.10776 0.00186 0.00000 0.00343 0.00774 1.11550 D17 -3.13669 0.00046 0.00000 -0.00089 0.00191 -3.13478 D18 -3.13363 0.00016 0.00000 -0.00099 0.00164 -3.13198 D19 -1.05461 0.00097 0.00000 0.00389 0.00862 -1.04598 D20 0.98413 -0.00043 0.00000 -0.00043 0.00279 0.98692 D21 0.97126 -0.00248 0.00000 -0.00544 -0.00076 0.97050 D22 3.13363 -0.00113 0.00000 -0.00411 -0.00164 3.13198 D23 3.13669 -0.00109 0.00000 -0.00490 -0.00191 3.13478 D24 -0.98413 0.00025 0.00000 -0.00357 -0.00279 -0.98692 D25 1.81126 -0.00369 0.00000 -0.04580 -0.05150 1.75976 D26 1.37580 -0.00330 0.00000 -0.04410 -0.04646 1.32934 D27 -0.07506 -0.00394 0.00000 -0.04744 -0.04962 -0.12468 D28 -3.02104 0.00526 0.00000 0.06335 0.06376 -2.95729 D29 -1.25915 -0.00066 0.00000 0.00073 -0.00013 -1.25928 D30 -1.69461 -0.00027 0.00000 0.00244 0.00491 -1.68970 D31 3.13772 -0.00091 0.00000 -0.00090 0.00175 3.13946 D32 0.19173 0.00829 0.00000 0.10989 0.11512 0.30685 D33 -1.80820 0.00353 0.00000 0.04562 0.05074 -1.75746 D34 -1.37235 0.00240 0.00000 0.04031 0.04492 -1.32743 D35 3.02152 -0.00873 0.00000 -0.06754 -0.05980 2.96172 D36 0.07815 0.00324 0.00000 0.04483 0.04971 0.12785 D37 1.26221 0.00050 0.00000 -0.00098 -0.00061 1.26160 D38 1.69806 -0.00064 0.00000 -0.00629 -0.00643 1.69163 D39 -0.19126 -0.01176 0.00000 -0.11414 -0.11115 -0.30241 D40 -3.13463 0.00020 0.00000 -0.00177 -0.00164 -3.13627 Item Value Threshold Converged? Maximum Force 0.015804 0.000450 NO RMS Force 0.004284 0.000300 NO Maximum Displacement 0.102173 0.001800 NO RMS Displacement 0.034038 0.001200 NO Predicted change in Energy=-1.443903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136026 1.425489 0.171862 2 1 0 0.197833 2.013272 1.069169 3 6 0 -1.107261 1.113541 -0.344209 4 1 0 -1.997224 1.543359 0.072260 5 1 0 -1.189726 0.681439 -1.312317 6 6 0 1.291814 0.880476 -0.357077 7 1 0 1.275817 0.438024 -1.325368 8 1 0 2.253067 1.131800 0.046466 9 6 0 -0.136026 -1.425489 -0.171862 10 1 0 -0.197833 -2.013272 -1.069169 11 6 0 1.107261 -1.113541 0.344209 12 1 0 1.997224 -1.543359 -0.072260 13 1 0 1.189726 -0.681439 1.312317 14 6 0 -1.291814 -0.880476 0.357077 15 1 0 -1.275817 -0.438024 1.325368 16 1 0 -2.253067 -1.131800 -0.046466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 C 1.381811 2.123776 0.000000 4 H 2.138824 2.456200 1.072485 0.000000 5 H 2.124621 3.061139 1.063365 1.819893 0.000000 6 C 1.382990 2.124664 2.410404 3.382531 2.666485 7 H 2.125067 3.062232 2.664218 3.726651 2.477564 8 H 2.140991 2.459044 3.383011 4.270248 3.728530 9 C 2.884481 3.671062 2.723908 3.512507 2.617263 10 H 3.671062 4.576254 3.336103 4.146117 2.881742 11 C 2.723908 3.336103 3.215264 4.095229 3.352936 12 H 3.512507 4.146117 4.095229 5.050180 4.079719 13 H 2.617263 2.881742 3.352936 4.079719 3.795777 14 C 2.718549 3.331652 2.121784 2.540413 2.288422 15 H 2.607021 2.871609 2.285444 2.452873 2.866704 16 H 3.506445 4.140415 2.538322 2.689986 2.453753 6 7 8 9 10 6 C 0.000000 7 H 1.064710 0.000000 8 H 1.072389 1.821612 0.000000 9 C 2.718549 2.607021 3.506445 0.000000 10 H 3.331652 2.871609 4.140415 1.074462 0.000000 11 C 2.121784 2.285444 2.538322 1.381811 2.123776 12 H 2.540413 2.452873 2.689986 2.138824 2.456200 13 H 2.288422 2.866704 2.453753 2.124621 3.061139 14 C 3.207196 3.340928 4.088021 1.382990 2.124664 15 H 3.340928 3.782156 4.068533 2.125067 3.062232 16 H 4.088021 4.068533 5.043586 2.140991 2.459044 11 12 13 14 15 11 C 0.000000 12 H 1.072485 0.000000 13 H 1.063365 1.819893 0.000000 14 C 2.410404 3.382531 2.666485 0.000000 15 H 2.664218 3.726651 2.477564 1.064710 0.000000 16 H 3.383011 4.270248 3.728530 1.072389 1.821612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136026 1.425489 0.171862 2 1 0 0.197833 2.013272 1.069169 3 6 0 -1.107261 1.113541 -0.344209 4 1 0 -1.997224 1.543359 0.072260 5 1 0 -1.189726 0.681439 -1.312317 6 6 0 1.291814 0.880476 -0.357077 7 1 0 1.275817 0.438024 -1.325368 8 1 0 2.253067 1.131800 0.046466 9 6 0 -0.136026 -1.425489 -0.171862 10 1 0 -0.197833 -2.013272 -1.069169 11 6 0 1.107261 -1.113541 0.344209 12 1 0 1.997224 -1.543359 -0.072260 13 1 0 1.189726 -0.681439 1.312317 14 6 0 -1.291814 -0.880476 0.357077 15 1 0 -1.275817 -0.438024 1.325368 16 1 0 -2.253067 -1.131800 -0.046466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6212779 3.8852540 2.4148488 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8846187604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004391 0.000442 0.000138 Ang= 0.51 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604998540 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002713936 0.016495584 -0.016530637 2 1 -0.000254064 -0.002764105 0.002439358 3 6 0.003501915 -0.014516843 0.006410921 4 1 -0.000766874 0.001453549 -0.001598088 5 1 -0.001417811 0.012148602 -0.010691093 6 6 -0.006916360 -0.013605754 0.005741035 7 1 0.003877296 0.012338465 -0.009889573 8 1 0.000973968 0.001437202 -0.001631120 9 6 -0.002713936 -0.016495584 0.016530637 10 1 0.000254064 0.002764105 -0.002439358 11 6 -0.003501915 0.014516843 -0.006410921 12 1 0.000766874 -0.001453549 0.001598088 13 1 0.001417811 -0.012148602 0.010691093 14 6 0.006916360 0.013605754 -0.005741035 15 1 -0.003877296 -0.012338465 0.009889573 16 1 -0.000973968 -0.001437202 0.001631120 ------------------------------------------------------------------- Cartesian Forces: Max 0.016530637 RMS 0.008257077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010685981 RMS 0.002982644 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 --- -0.06177 0.00754 0.01101 0.01277 0.01592 Eigenvalues --- 0.01965 0.01998 0.02293 0.02546 0.02696 Eigenvalues --- 0.03017 0.03371 0.03472 0.03600 0.03806 Eigenvalues --- 0.05723 0.06690 0.06966 0.07159 0.07814 Eigenvalues --- 0.08252 0.09960 0.10478 0.11143 0.13979 Eigenvalues --- 0.14316 0.15587 0.16850 0.28609 0.34462 Eigenvalues --- 0.36436 0.37675 0.39578 0.40435 0.40779 Eigenvalues --- 0.40815 0.40867 0.40947 0.41039 0.42224 Eigenvalues --- 0.45341 0.51493 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.47146 0.42513 -0.20349 -0.19610 -0.18186 D2 D7 D11 A32 R3 1 -0.17461 -0.16692 -0.15676 0.15639 -0.14812 RFO step: Lambda0=8.525870915D-07 Lambda=-1.84923954D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.03297800 RMS(Int)= 0.00168138 Iteration 2 RMS(Cart)= 0.00114047 RMS(Int)= 0.00098737 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00098737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098737 ClnCor: largest displacement from symmetrization is 1.49D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00051 0.00000 0.00073 0.00073 2.03117 R2 2.61125 -0.00132 0.00000 0.00185 0.00176 2.61300 R3 2.61347 -0.00289 0.00000 0.00069 0.00082 2.61429 R4 2.02670 0.00060 0.00000 0.00209 0.00209 2.02880 R5 2.00947 -0.00071 0.00000 0.00650 0.00752 2.01699 R6 4.00959 0.00114 0.00000 -0.07358 -0.07668 3.93291 R7 4.32449 0.01069 0.00000 0.12677 0.12124 4.44573 R8 2.01201 -0.00044 0.00000 0.00606 0.00682 2.01883 R9 2.02652 0.00060 0.00000 0.00213 0.00213 2.02866 R10 4.00959 -0.00208 0.00000 -0.08016 -0.07668 3.93291 R11 4.32449 0.00828 0.00000 0.10817 0.12124 4.44573 R12 4.31886 0.00784 0.00000 0.11151 0.11618 4.43504 R13 2.03044 0.00051 0.00000 0.00078 0.00073 2.03117 R14 2.61125 -0.00139 0.00000 0.00237 0.00176 2.61300 R15 2.61347 -0.00244 0.00000 0.00026 0.00082 2.61429 R16 2.02670 0.00060 0.00000 0.00212 0.00209 2.02880 R17 2.00947 0.00064 0.00000 0.00728 0.00752 2.01699 R18 2.01201 0.00381 0.00000 0.00992 0.00682 2.01883 R19 2.02652 0.00060 0.00000 0.00204 0.00213 2.02866 A1 2.07962 -0.00036 0.00000 -0.00099 -0.00176 2.07787 A2 2.07934 -0.00046 0.00000 -0.00161 -0.00227 2.07708 A3 2.11780 0.00049 0.00000 -0.00527 -0.00627 2.11153 A4 2.10729 0.00013 0.00000 -0.00581 -0.00662 2.10067 A5 2.09616 0.00056 0.00000 -0.00822 -0.01109 2.08507 A6 1.73856 0.00018 0.00000 0.00885 0.00878 1.74734 A7 2.03984 -0.00237 0.00000 -0.01873 -0.02174 2.01810 A8 1.74783 0.00013 0.00000 -0.00008 0.00038 1.74821 A9 2.09328 0.00015 0.00000 -0.00641 -0.00897 2.08431 A10 2.10927 0.00019 0.00000 -0.00657 -0.00769 2.10158 A11 1.74290 0.00048 0.00000 0.00762 0.00685 1.74974 A12 1.52347 0.00154 0.00000 0.01380 0.01349 1.53695 A13 2.04102 -0.00217 0.00000 -0.01864 -0.02130 2.01971 A14 1.95965 0.00461 0.00000 0.08952 0.08836 2.04801 A15 1.74552 0.00035 0.00000 0.00312 0.00217 1.74770 A16 1.49616 0.00001 0.00000 0.00141 0.00304 1.49920 A17 2.07962 -0.00066 0.00000 -0.00253 -0.00176 2.07787 A18 2.07934 -0.00042 0.00000 -0.00039 -0.00227 2.07708 A19 2.11780 0.00080 0.00000 -0.00434 -0.00627 2.11153 A20 1.73856 0.00050 0.00000 0.01035 0.00878 1.74734 A21 1.74783 -0.00009 0.00000 0.00137 0.00038 1.74821 A22 1.51756 0.00168 0.00000 0.01693 0.01565 1.53321 A23 1.49793 -0.00029 0.00000 -0.00009 0.00093 1.49886 A24 1.96438 0.00442 0.00000 0.08720 0.09182 2.05619 A25 2.10729 0.00031 0.00000 -0.00629 -0.00662 2.10067 A26 2.09616 0.00013 0.00000 -0.00685 -0.01109 2.08507 A27 2.03984 -0.00217 0.00000 -0.01843 -0.02174 2.01810 A28 1.74290 -0.00098 0.00000 0.00448 0.00685 1.74974 A29 1.47941 0.00789 0.00000 0.09986 0.09933 1.57874 A30 1.74552 0.00055 0.00000 0.00374 0.00217 1.74770 A31 1.52347 0.00034 0.00000 0.00984 0.01349 1.53695 A32 1.95965 0.00658 0.00000 0.09060 0.08836 2.04801 A33 1.49616 0.00049 0.00000 0.00509 0.00304 1.49920 A34 2.09328 -0.00049 0.00000 -0.00902 -0.00897 2.08431 A35 2.10927 0.00010 0.00000 -0.00582 -0.00769 2.10158 A36 2.04102 -0.00181 0.00000 -0.01689 -0.02130 2.01971 D1 0.12468 0.00320 0.00000 0.06682 0.06661 0.19128 D2 2.95729 -0.00358 0.00000 -0.05994 -0.05985 2.89744 D3 -1.75976 0.00288 0.00000 0.06305 0.06268 -1.69708 D4 -3.13946 -0.00006 0.00000 -0.00811 -0.00819 3.13553 D5 -0.30685 -0.00685 0.00000 -0.13487 -0.13464 -0.44150 D6 1.25928 -0.00039 0.00000 -0.01187 -0.01211 1.24717 D7 -2.96172 0.00405 0.00000 0.05658 0.05672 -2.90500 D8 -0.12785 -0.00325 0.00000 -0.06626 -0.06598 -0.19383 D9 1.75746 -0.00242 0.00000 -0.05971 -0.06159 1.69588 D10 1.32743 -0.00233 0.00000 -0.05546 -0.05352 1.27392 D11 0.30241 0.00731 0.00000 0.13146 0.13145 0.43385 D12 3.13627 0.00001 0.00000 0.00861 0.00875 -3.13817 D13 -1.26160 0.00084 0.00000 0.01517 0.01314 -1.24846 D14 -1.69163 0.00093 0.00000 0.01941 0.02121 -1.67042 D15 -0.97050 0.00028 0.00000 -0.00238 -0.00150 -0.97200 D16 1.11550 0.00096 0.00000 0.00320 0.00766 1.12316 D17 -3.13478 0.00031 0.00000 0.00112 0.00372 -3.13106 D18 -3.13198 0.00004 0.00000 0.00093 0.00253 -3.12945 D19 -1.04598 0.00072 0.00000 0.00651 0.01170 -1.03429 D20 0.98692 0.00008 0.00000 0.00443 0.00775 0.99468 D21 0.97050 -0.00114 0.00000 -0.00233 0.00150 0.97200 D22 3.13198 -0.00067 0.00000 -0.00520 -0.00253 3.12945 D23 3.13478 -0.00066 0.00000 -0.00581 -0.00372 3.13106 D24 -0.98692 -0.00019 0.00000 -0.00867 -0.00775 -0.99468 D25 1.75976 -0.00286 0.00000 -0.05640 -0.06268 1.69708 D26 1.32934 -0.00257 0.00000 -0.05186 -0.05541 1.27394 D27 -0.12468 -0.00321 0.00000 -0.06277 -0.06661 -0.19128 D28 -2.95729 0.00367 0.00000 0.05947 0.05985 -2.89744 D29 -1.25928 -0.00006 0.00000 0.01274 0.01211 -1.24717 D30 -1.68970 0.00022 0.00000 0.01728 0.01939 -1.67031 D31 3.13946 -0.00041 0.00000 0.00636 0.00819 -3.13553 D32 0.30685 0.00646 0.00000 0.12861 0.13464 0.44150 D33 -1.75746 0.00268 0.00000 0.05604 0.06159 -1.69588 D34 -1.32743 0.00195 0.00000 0.04888 0.05352 -1.27392 D35 2.96172 -0.00587 0.00000 -0.06148 -0.05672 2.90500 D36 0.12785 0.00272 0.00000 0.06149 0.06598 0.19383 D37 1.26160 -0.00013 0.00000 -0.01324 -0.01314 1.24846 D38 1.69163 -0.00086 0.00000 -0.02039 -0.02121 1.67042 D39 -0.30241 -0.00868 0.00000 -0.13075 -0.13145 -0.43385 D40 -3.13627 -0.00009 0.00000 -0.00779 -0.00875 3.13817 Item Value Threshold Converged? Maximum Force 0.010686 0.000450 NO RMS Force 0.002983 0.000300 NO Maximum Displacement 0.103842 0.001800 NO RMS Displacement 0.033395 0.001200 NO Predicted change in Energy=-1.033021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136029 1.419615 0.148642 2 1 0 0.194436 1.978871 1.064676 3 6 0 -1.107256 1.087084 -0.356967 4 1 0 -1.995848 1.526800 0.054923 5 1 0 -1.188759 0.736389 -1.361753 6 6 0 1.288881 0.855448 -0.367600 7 1 0 1.290269 0.489971 -1.371457 8 1 0 2.249244 1.117855 0.034005 9 6 0 -0.136029 -1.419615 -0.148642 10 1 0 -0.194436 -1.978871 -1.064676 11 6 0 1.107256 -1.087084 0.356967 12 1 0 1.995848 -1.526800 -0.054923 13 1 0 1.188759 -0.736389 1.361753 14 6 0 -1.288881 -0.855448 0.367600 15 1 0 -1.290269 -0.489971 1.371457 16 1 0 -2.249244 -1.117855 -0.034005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074847 0.000000 3 C 1.382742 2.123854 0.000000 4 H 2.136627 2.453837 1.073592 0.000000 5 H 2.122064 3.056885 1.067344 1.811936 0.000000 6 C 1.383423 2.123983 2.407330 3.379154 2.672305 7 H 2.123019 3.058172 2.670928 3.729362 2.491264 8 H 2.137727 2.454764 3.379334 4.264795 3.730084 9 C 2.867687 3.623680 2.696335 3.490233 2.688538 10 H 3.623680 4.510995 3.276304 4.097354 2.906814 11 C 2.696335 3.276304 3.184457 4.068522 3.398637 12 H 3.490233 4.097354 4.068522 5.026945 4.119655 13 H 2.688538 2.906814 3.398637 4.119655 3.903736 14 C 2.693367 3.274066 2.081205 2.504530 2.352580 15 H 2.678829 2.897179 2.346923 2.509675 2.997449 16 H 3.487355 4.094922 2.504036 2.658255 2.515107 6 7 8 9 10 6 C 0.000000 7 H 1.068319 0.000000 8 H 1.073518 1.813614 0.000000 9 C 2.693367 2.678829 3.487355 0.000000 10 H 3.274066 2.897179 4.094922 1.074847 0.000000 11 C 2.081205 2.346923 2.504036 1.382742 2.123854 12 H 2.504530 2.509675 2.658255 2.136627 2.453837 13 H 2.352580 2.997449 2.515107 2.122064 3.056885 14 C 3.180022 3.389172 4.064915 1.383423 2.123983 15 H 3.389172 3.891406 4.111208 2.123019 3.058172 16 H 4.064915 4.111208 5.023885 2.137727 2.454764 11 12 13 14 15 11 C 0.000000 12 H 1.073592 0.000000 13 H 1.067344 1.811936 0.000000 14 C 2.407330 3.379154 2.672305 0.000000 15 H 2.670928 3.729362 2.491264 1.068319 0.000000 16 H 3.379334 4.264795 3.730084 1.073518 1.813614 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136029 1.419615 0.148642 2 1 0 0.194436 1.978871 1.064676 3 6 0 -1.107256 1.087084 -0.356967 4 1 0 -1.995848 1.526800 0.054923 5 1 0 -1.188759 0.736389 -1.361753 6 6 0 1.288881 0.855448 -0.367600 7 1 0 1.290269 0.489971 -1.371457 8 1 0 2.249244 1.117855 0.034005 9 6 0 -0.136029 -1.419615 -0.148642 10 1 0 -0.194436 -1.978871 -1.064676 11 6 0 1.107256 -1.087084 0.356967 12 1 0 1.995848 -1.526800 -0.054923 13 1 0 1.188759 -0.736389 1.361753 14 6 0 -1.288881 -0.855448 0.367600 15 1 0 -1.290269 -0.489971 1.371457 16 1 0 -2.249244 -1.117855 -0.034005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6124164 3.9559751 2.4481125 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4323946730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004730 0.000129 0.000051 Ang= 0.54 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614853424 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001989973 0.013331632 -0.009497096 2 1 -0.000261940 -0.002576988 0.001906768 3 6 0.001150095 -0.009730299 0.004096402 4 1 -0.000323783 0.001185764 -0.000682321 5 1 -0.001222664 0.006032379 -0.005714789 6 6 -0.003467728 -0.009640471 0.003763774 7 1 0.002491795 0.006438113 -0.005197496 8 1 0.000545445 0.001154246 -0.000761973 9 6 -0.001989973 -0.013331632 0.009497096 10 1 0.000261940 0.002576988 -0.001906768 11 6 -0.001150095 0.009730299 -0.004096402 12 1 0.000323783 -0.001185764 0.000682321 13 1 0.001222664 -0.006032379 0.005714789 14 6 0.003467728 0.009640471 -0.003763774 15 1 -0.002491795 -0.006438113 0.005197496 16 1 -0.000545445 -0.001154246 0.000761973 ------------------------------------------------------------------- Cartesian Forces: Max 0.013331632 RMS 0.005258116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005127052 RMS 0.001626122 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 --- -0.06122 0.00752 0.01125 0.01313 0.01701 Eigenvalues --- 0.01967 0.02015 0.02290 0.02640 0.02712 Eigenvalues --- 0.03007 0.03379 0.03448 0.03689 0.03897 Eigenvalues --- 0.05702 0.06655 0.06919 0.07135 0.07760 Eigenvalues --- 0.08222 0.09840 0.10376 0.10914 0.13740 Eigenvalues --- 0.14102 0.15560 0.16752 0.28520 0.33944 Eigenvalues --- 0.35963 0.37210 0.39554 0.40435 0.40777 Eigenvalues --- 0.40814 0.40865 0.40947 0.41034 0.42198 Eigenvalues --- 0.45325 0.51622 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.46921 0.42526 -0.20204 -0.19448 -0.18072 D2 D7 D11 A32 A29 1 -0.17460 -0.16624 -0.15543 0.15069 0.14900 RFO step: Lambda0=3.703968864D-07 Lambda=-7.38182279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02991885 RMS(Int)= 0.00174926 Iteration 2 RMS(Cart)= 0.00117120 RMS(Int)= 0.00117650 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00117650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117650 ClnCor: largest displacement from symmetrization is 7.76D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03117 0.00027 0.00000 0.00047 0.00047 2.03164 R2 2.61300 0.00073 0.00000 0.00702 0.00689 2.61990 R3 2.61429 -0.00017 0.00000 0.00591 0.00604 2.62033 R4 2.02880 0.00049 0.00000 0.00313 0.00313 2.03192 R5 2.01699 0.00042 0.00000 0.01045 0.01139 2.02838 R6 3.93291 0.00048 0.00000 -0.08355 -0.08413 3.84878 R7 4.44573 0.00513 0.00000 0.09354 0.09100 4.53673 R8 2.01883 0.00037 0.00000 0.00930 0.01013 2.02896 R9 2.02866 0.00049 0.00000 0.00310 0.00310 2.03176 R10 3.93291 -0.00114 0.00000 -0.08490 -0.08413 3.84878 R11 4.44573 0.00400 0.00000 0.08584 0.09100 4.53673 R12 4.43504 0.00389 0.00000 0.09574 0.09617 4.53122 R13 2.03117 0.00027 0.00000 0.00052 0.00047 2.03164 R14 2.61300 0.00076 0.00000 0.00752 0.00689 2.61990 R15 2.61429 0.00003 0.00000 0.00558 0.00604 2.62033 R16 2.02880 0.00049 0.00000 0.00317 0.00313 2.03192 R17 2.01699 0.00113 0.00000 0.01058 0.01139 2.02838 R18 2.01883 0.00268 0.00000 0.01008 0.01013 2.02896 R19 2.02866 0.00049 0.00000 0.00300 0.00310 2.03176 A1 2.07787 -0.00010 0.00000 -0.00500 -0.00703 2.07083 A2 2.07708 -0.00017 0.00000 -0.00528 -0.00716 2.06991 A3 2.11153 -0.00016 0.00000 -0.00938 -0.01134 2.10019 A4 2.10067 -0.00030 0.00000 -0.01491 -0.01590 2.08477 A5 2.08507 0.00042 0.00000 -0.00921 -0.01240 2.07267 A6 1.74734 0.00052 0.00000 0.02186 0.02174 1.76908 A7 2.01810 -0.00146 0.00000 -0.02419 -0.02739 1.99072 A8 1.74821 0.00017 0.00000 0.00364 0.00394 1.75215 A9 2.08431 0.00017 0.00000 -0.00857 -0.01177 2.07254 A10 2.10158 -0.00028 0.00000 -0.01583 -0.01728 2.08431 A11 1.74974 0.00055 0.00000 0.01952 0.01926 1.76900 A12 1.53695 0.00109 0.00000 0.02909 0.02907 1.56602 A13 2.01971 -0.00135 0.00000 -0.02436 -0.02747 1.99224 A14 2.04801 0.00236 0.00000 0.08416 0.08303 2.13105 A15 1.74770 0.00036 0.00000 0.00671 0.00617 1.75387 A16 1.49920 -0.00004 0.00000 -0.00018 0.00102 1.50022 A17 2.07787 -0.00032 0.00000 -0.00697 -0.00703 2.07083 A18 2.07708 -0.00008 0.00000 -0.00349 -0.00716 2.06991 A19 2.11153 0.00004 0.00000 -0.00833 -0.01134 2.10019 A20 1.74734 0.00061 0.00000 0.02161 0.02174 1.76908 A21 1.74821 0.00011 0.00000 0.00491 0.00394 1.75215 A22 1.53321 0.00120 0.00000 0.03146 0.03200 1.56521 A23 1.49886 -0.00018 0.00000 -0.00121 -0.00035 1.49851 A24 2.05619 0.00207 0.00000 0.07734 0.07917 2.13536 A25 2.10067 -0.00029 0.00000 -0.01622 -0.01590 2.08477 A26 2.08507 0.00026 0.00000 -0.00754 -0.01240 2.07267 A27 2.01810 -0.00131 0.00000 -0.02341 -0.02739 1.99072 A28 1.74974 -0.00022 0.00000 0.01782 0.01926 1.76900 A29 1.57874 0.00387 0.00000 0.09236 0.09482 1.67356 A30 1.74770 0.00050 0.00000 0.00772 0.00617 1.75387 A31 1.53695 0.00045 0.00000 0.02671 0.02907 1.56602 A32 2.04801 0.00331 0.00000 0.08253 0.08303 2.13105 A33 1.49920 0.00023 0.00000 0.00289 0.00102 1.50022 A34 2.08431 -0.00029 0.00000 -0.01131 -0.01177 2.07254 A35 2.10158 -0.00029 0.00000 -0.01459 -0.01728 2.08431 A36 2.01971 -0.00110 0.00000 -0.02222 -0.02747 1.99224 D1 0.19128 0.00221 0.00000 0.09440 0.09394 0.28522 D2 2.89744 -0.00162 0.00000 -0.03716 -0.03702 2.86042 D3 -1.69708 0.00176 0.00000 0.08087 0.08082 -1.61626 D4 3.13553 -0.00028 0.00000 -0.02095 -0.02110 3.11443 D5 -0.44150 -0.00410 0.00000 -0.15252 -0.15206 -0.59356 D6 1.24717 -0.00072 0.00000 -0.03448 -0.03422 1.21295 D7 -2.90500 0.00196 0.00000 0.04058 0.04065 -2.86435 D8 -0.19383 -0.00221 0.00000 -0.09367 -0.09305 -0.28688 D9 1.69588 -0.00151 0.00000 -0.07833 -0.07942 1.61646 D10 1.27392 -0.00159 0.00000 -0.07511 -0.07375 1.20017 D11 0.43385 0.00443 0.00000 0.15585 0.15561 0.58946 D12 -3.13817 0.00026 0.00000 0.02160 0.02192 -3.11625 D13 -1.24846 0.00097 0.00000 0.03694 0.03555 -1.21291 D14 -1.67042 0.00089 0.00000 0.04017 0.04121 -1.62921 D15 -0.97200 0.00000 0.00000 0.00312 0.00254 -0.96947 D16 1.12316 0.00051 0.00000 0.01332 0.01786 1.14103 D17 -3.13106 0.00022 0.00000 0.01016 0.01232 -3.11874 D18 -3.12945 0.00009 0.00000 0.01056 0.01081 -3.11864 D19 -1.03429 0.00060 0.00000 0.02075 0.02614 -1.00815 D20 0.99468 0.00031 0.00000 0.01759 0.02060 1.01528 D21 0.97200 -0.00037 0.00000 -0.00539 -0.00254 0.96947 D22 3.12945 -0.00044 0.00000 -0.01388 -0.01081 3.11864 D23 3.13106 -0.00037 0.00000 -0.01352 -0.01232 3.11874 D24 -0.99468 -0.00044 0.00000 -0.02201 -0.02060 -1.01528 D25 1.69708 -0.00170 0.00000 -0.07542 -0.08082 1.61626 D26 1.27394 -0.00161 0.00000 -0.07096 -0.07456 1.19938 D27 -0.19128 -0.00213 0.00000 -0.08982 -0.09394 -0.28522 D28 -2.89744 0.00168 0.00000 0.03856 0.03702 -2.86042 D29 -1.24717 0.00042 0.00000 0.03467 0.03422 -1.21295 D30 -1.67031 0.00051 0.00000 0.03912 0.04048 -1.62984 D31 -3.13553 -0.00001 0.00000 0.02026 0.02110 -3.11443 D32 0.44150 0.00380 0.00000 0.14865 0.15206 0.59356 D33 -1.69588 0.00154 0.00000 0.07492 0.07942 -1.61646 D34 -1.27392 0.00132 0.00000 0.07023 0.07375 -1.20017 D35 2.90500 -0.00281 0.00000 -0.04121 -0.04065 2.86435 D36 0.19383 0.00188 0.00000 0.09083 0.09305 0.28688 D37 1.24846 -0.00061 0.00000 -0.03550 -0.03555 1.21291 D38 1.67042 -0.00083 0.00000 -0.04020 -0.04121 1.62921 D39 -0.43385 -0.00496 0.00000 -0.15163 -0.15561 -0.58946 D40 3.13817 -0.00026 0.00000 -0.01960 -0.02192 3.11625 Item Value Threshold Converged? Maximum Force 0.005127 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.091666 0.001800 NO RMS Displacement 0.030454 0.001200 NO Predicted change in Energy=-4.698220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137610 1.426860 0.118721 2 1 0 0.191843 1.946378 1.058398 3 6 0 -1.107907 1.059116 -0.366592 4 1 0 -1.991009 1.513872 0.045093 5 1 0 -1.198682 0.783735 -1.400060 6 6 0 1.286524 0.828817 -0.376305 7 1 0 1.313403 0.538479 -1.409636 8 1 0 2.243182 1.108194 0.027080 9 6 0 -0.137610 -1.426860 -0.118721 10 1 0 -0.191843 -1.946378 -1.058398 11 6 0 1.107907 -1.059116 0.366592 12 1 0 1.991009 -1.513872 -0.045093 13 1 0 1.198682 -0.783735 1.400060 14 6 0 -1.286524 -0.828817 0.376305 15 1 0 -1.313403 -0.538479 1.409636 16 1 0 -2.243182 -1.108194 -0.027080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075097 0.000000 3 C 1.386389 2.123012 0.000000 4 H 2.131668 2.445136 1.075247 0.000000 5 H 2.122730 3.054393 1.073374 1.802595 0.000000 6 C 1.386618 2.122650 2.405500 3.374773 2.688188 7 H 2.123107 3.054713 2.687331 3.739889 2.524047 8 H 2.131521 2.444210 3.374490 4.253619 3.740111 9 C 2.876776 3.587880 2.680110 3.479917 2.766665 10 H 3.587880 4.447651 3.217261 4.053150 2.929843 11 C 2.680110 3.217261 3.151871 4.040657 3.440568 12 H 3.479917 4.053150 4.040657 5.003182 4.158012 13 H 2.766665 2.929843 3.440568 4.158012 4.005620 14 C 2.680035 3.217535 2.036687 2.468642 2.400732 15 H 2.763052 2.926371 2.397816 2.556026 3.107379 16 H 3.480794 4.054384 2.470092 2.635153 2.560362 6 7 8 9 10 6 C 0.000000 7 H 1.073681 0.000000 8 H 1.075159 1.803668 0.000000 9 C 2.680035 2.763052 3.480794 0.000000 10 H 3.217535 2.926371 4.054384 1.075097 0.000000 11 C 2.036687 2.397816 2.470092 1.386389 2.123012 12 H 2.468642 2.556026 2.635153 2.131668 2.445136 13 H 2.400732 3.107379 2.560362 2.122730 3.054393 14 C 3.151944 3.437834 4.041386 1.386618 2.122650 15 H 3.437834 4.001030 4.155995 2.123107 3.054713 16 H 4.041386 4.155995 5.004277 2.131521 2.444210 11 12 13 14 15 11 C 0.000000 12 H 1.075247 0.000000 13 H 1.073374 1.802595 0.000000 14 C 2.405500 3.374773 2.688188 0.000000 15 H 2.687331 3.739889 2.524047 1.073681 0.000000 16 H 3.374490 4.253619 3.740111 1.075159 1.803668 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137610 1.426860 0.118721 2 1 0 0.191843 1.946378 1.058398 3 6 0 -1.107907 1.059116 -0.366592 4 1 0 -1.991009 1.513872 0.045093 5 1 0 -1.198682 0.783735 -1.400060 6 6 0 1.286524 0.828817 -0.376305 7 1 0 1.313403 0.538479 -1.409636 8 1 0 2.243182 1.108194 0.027080 9 6 0 -0.137610 -1.426860 -0.118721 10 1 0 -0.191843 -1.946378 -1.058398 11 6 0 1.107907 -1.059116 0.366592 12 1 0 1.991009 -1.513872 -0.045093 13 1 0 1.198682 -0.783735 1.400060 14 6 0 -1.286524 -0.828817 0.376305 15 1 0 -1.313403 -0.538479 1.409636 16 1 0 -2.243182 -1.108194 -0.027080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6079610 4.0068076 2.4695981 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7269919682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.67D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005265 -0.000198 0.000034 Ang= 0.60 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619141793 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573916 0.003735083 -0.001794387 2 1 -0.000136699 -0.000978736 0.000911742 3 6 -0.001213545 -0.001797906 0.000792277 4 1 -0.000112725 0.000408695 0.000152384 5 1 -0.000509543 0.000020042 -0.000422013 6 6 0.000407668 -0.002119634 0.000684054 7 1 0.000630001 0.000254542 -0.000246626 8 1 0.000278742 0.000265614 0.000104269 9 6 -0.000573916 -0.003735083 0.001794387 10 1 0.000136699 0.000978736 -0.000911742 11 6 0.001213545 0.001797906 -0.000792277 12 1 0.000112725 -0.000408695 -0.000152384 13 1 0.000509543 -0.000020042 0.000422013 14 6 -0.000407668 0.002119634 -0.000684054 15 1 -0.000630001 -0.000254542 0.000246626 16 1 -0.000278742 -0.000265614 -0.000104269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003735083 RMS 0.001138173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839375 RMS 0.000444804 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06045 0.00750 0.01119 0.01317 0.01707 Eigenvalues --- 0.01942 0.02063 0.02287 0.02637 0.02782 Eigenvalues --- 0.03007 0.03364 0.03424 0.03675 0.03988 Eigenvalues --- 0.05671 0.06621 0.06842 0.07110 0.07694 Eigenvalues --- 0.08172 0.09628 0.10210 0.10544 0.13181 Eigenvalues --- 0.13622 0.15412 0.16594 0.28375 0.33389 Eigenvalues --- 0.35435 0.36658 0.39521 0.40434 0.40775 Eigenvalues --- 0.40811 0.40863 0.40947 0.41029 0.42164 Eigenvalues --- 0.45294 0.51842 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.46758 0.42381 -0.20046 -0.19332 -0.17965 D2 D7 A29 D11 R3 1 -0.17481 -0.16513 0.15315 -0.15292 -0.14793 RFO step: Lambda0=3.096476316D-08 Lambda=-3.51857146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00934470 RMS(Int)= 0.00014436 Iteration 2 RMS(Cart)= 0.00011770 RMS(Int)= 0.00008057 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008057 ClnCor: largest displacement from symmetrization is 3.16D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03164 0.00032 0.00000 0.00103 0.00103 2.03267 R2 2.61990 0.00175 0.00000 0.00419 0.00418 2.62408 R3 2.62033 0.00160 0.00000 0.00371 0.00372 2.62405 R4 2.03192 0.00032 0.00000 0.00133 0.00133 2.03325 R5 2.02838 0.00039 0.00000 0.00235 0.00238 2.03076 R6 3.84878 -0.00013 0.00000 -0.02040 -0.01988 3.82890 R7 4.53673 -0.00003 0.00000 -0.00842 -0.00825 4.52847 R8 2.02896 0.00016 0.00000 0.00186 0.00191 2.03087 R9 2.03176 0.00036 0.00000 0.00143 0.00143 2.03319 R10 3.84878 -0.00009 0.00000 -0.01976 -0.01988 3.82890 R11 4.53673 0.00000 0.00000 -0.00580 -0.00825 4.52847 R12 4.53122 0.00004 0.00000 -0.00064 -0.00065 4.53057 R13 2.03164 0.00032 0.00000 0.00105 0.00103 2.03267 R14 2.61990 0.00184 0.00000 0.00424 0.00418 2.62408 R15 2.62033 0.00161 0.00000 0.00374 0.00372 2.62405 R16 2.03192 0.00032 0.00000 0.00132 0.00133 2.03325 R17 2.02838 0.00039 0.00000 0.00225 0.00238 2.03076 R18 2.02896 0.00018 0.00000 0.00100 0.00191 2.03087 R19 2.03176 0.00036 0.00000 0.00144 0.00143 2.03319 A1 2.07083 -0.00020 0.00000 -0.00796 -0.00826 2.06258 A2 2.06991 -0.00015 0.00000 -0.00725 -0.00755 2.06236 A3 2.10019 0.00018 0.00000 0.00383 0.00366 2.10385 A4 2.08477 -0.00004 0.00000 -0.00789 -0.00792 2.07684 A5 2.07267 0.00032 0.00000 0.00449 0.00447 2.07714 A6 1.76908 0.00021 0.00000 0.00716 0.00711 1.77619 A7 1.99072 -0.00038 0.00000 -0.00397 -0.00400 1.98672 A8 1.75215 0.00004 0.00000 0.00154 0.00173 1.75388 A9 2.07254 0.00033 0.00000 0.00437 0.00431 2.07685 A10 2.08431 0.00000 0.00000 -0.00714 -0.00719 2.07712 A11 1.76900 0.00012 0.00000 0.00673 0.00665 1.77566 A12 1.56602 0.00034 0.00000 0.01277 0.01244 1.57846 A13 1.99224 -0.00046 0.00000 -0.00581 -0.00585 1.98639 A14 2.13105 0.00006 0.00000 0.00866 0.00891 2.13996 A15 1.75387 0.00011 0.00000 -0.00001 -0.00001 1.75386 A16 1.50022 -0.00019 0.00000 -0.00900 -0.00908 1.49114 A17 2.07083 -0.00026 0.00000 -0.00861 -0.00826 2.06258 A18 2.06991 -0.00015 0.00000 -0.00691 -0.00755 2.06236 A19 2.10019 0.00027 0.00000 0.00406 0.00366 2.10385 A20 1.76908 0.00014 0.00000 0.00688 0.00711 1.77619 A21 1.75215 0.00016 0.00000 0.00168 0.00173 1.75388 A22 1.56521 0.00041 0.00000 0.01369 0.01383 1.57904 A23 1.49851 -0.00015 0.00000 -0.00756 -0.00721 1.49131 A24 2.13536 -0.00010 0.00000 0.00474 0.00314 2.13850 A25 2.08477 -0.00009 0.00000 -0.00814 -0.00792 2.07684 A26 2.07267 0.00030 0.00000 0.00416 0.00447 2.07714 A27 1.99072 -0.00033 0.00000 -0.00395 -0.00400 1.98672 A28 1.76900 0.00004 0.00000 0.00651 0.00665 1.77566 A29 1.67356 0.00008 0.00000 0.00918 0.00943 1.68299 A30 1.75387 0.00015 0.00000 0.00085 -0.00001 1.75386 A31 1.56602 0.00026 0.00000 0.01223 0.01244 1.57846 A32 2.13105 0.00014 0.00000 0.00889 0.00891 2.13996 A33 1.50022 -0.00014 0.00000 -0.00825 -0.00908 1.49114 A34 2.07254 0.00007 0.00000 0.00412 0.00431 2.07685 A35 2.08431 0.00002 0.00000 -0.00734 -0.00719 2.07712 A36 1.99224 -0.00023 0.00000 -0.00559 -0.00585 1.98639 D1 0.28522 0.00051 0.00000 0.03092 0.03088 0.31610 D2 2.86042 0.00018 0.00000 0.01559 0.01558 2.87600 D3 -1.61626 0.00034 0.00000 0.02748 0.02730 -1.58896 D4 3.11443 -0.00014 0.00000 -0.01133 -0.01134 3.10309 D5 -0.59356 -0.00046 0.00000 -0.02665 -0.02664 -0.62020 D6 1.21295 -0.00031 0.00000 -0.01477 -0.01492 1.19803 D7 -2.86435 -0.00006 0.00000 -0.01038 -0.01033 -2.87468 D8 -0.28688 -0.00047 0.00000 -0.02867 -0.02863 -0.31551 D9 1.61646 -0.00026 0.00000 -0.02710 -0.02718 1.58929 D10 1.20017 -0.00049 0.00000 -0.03140 -0.03173 1.16844 D11 0.58946 0.00059 0.00000 0.03196 0.03201 0.62148 D12 -3.11625 0.00018 0.00000 0.01368 0.01372 -3.10254 D13 -1.21291 0.00039 0.00000 0.01524 0.01517 -1.19775 D14 -1.62921 0.00016 0.00000 0.01094 0.01062 -1.61859 D15 -0.96947 0.00031 0.00000 0.00926 0.00938 -0.96009 D16 1.14103 0.00041 0.00000 0.01786 0.01843 1.15946 D17 -3.11874 0.00022 0.00000 0.01458 0.01479 -3.10394 D18 -3.11864 0.00027 0.00000 0.01471 0.01480 -3.10384 D19 -1.00815 0.00037 0.00000 0.02331 0.02385 -0.98429 D20 1.01528 0.00018 0.00000 0.02003 0.02021 1.03549 D21 0.96947 -0.00038 0.00000 -0.00973 -0.00938 0.96009 D22 3.11864 -0.00037 0.00000 -0.01549 -0.01480 3.10384 D23 3.11874 -0.00030 0.00000 -0.01507 -0.01479 3.10394 D24 -1.01528 -0.00030 0.00000 -0.02083 -0.02021 -1.03549 D25 1.61626 -0.00021 0.00000 -0.02759 -0.02730 1.58896 D26 1.19938 -0.00039 0.00000 -0.03139 -0.03101 1.16837 D27 -0.28522 -0.00046 0.00000 -0.03090 -0.03088 -0.31610 D28 -2.86042 -0.00012 0.00000 -0.01453 -0.01558 -2.87600 D29 -1.21295 0.00033 0.00000 0.01486 0.01492 -1.19803 D30 -1.62984 0.00015 0.00000 0.01105 0.01121 -1.61862 D31 -3.11443 0.00008 0.00000 0.01154 0.01134 -3.10309 D32 0.59356 0.00043 0.00000 0.02791 0.02664 0.62020 D33 -1.61646 0.00021 0.00000 0.02792 0.02718 -1.58929 D34 -1.20017 0.00043 0.00000 0.03246 0.03173 -1.16844 D35 2.86435 0.00006 0.00000 0.01164 0.01033 2.87468 D36 0.28688 0.00042 0.00000 0.03029 0.02863 0.31551 D37 1.21291 -0.00036 0.00000 -0.01481 -0.01517 1.19775 D38 1.62921 -0.00013 0.00000 -0.01026 -0.01062 1.61859 D39 -0.58946 -0.00050 0.00000 -0.03108 -0.03201 -0.62148 D40 3.11625 -0.00014 0.00000 -0.01243 -0.01372 3.10254 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.033632 0.001800 NO RMS Displacement 0.009344 0.001200 NO Predicted change in Energy=-1.792313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138028 1.429339 0.107421 2 1 0 0.190308 1.931623 1.057152 3 6 0 -1.111449 1.053205 -0.367497 4 1 0 -1.988928 1.514142 0.051118 5 1 0 -1.215541 0.780907 -1.401836 6 6 0 1.289139 0.822664 -0.377409 7 1 0 1.331200 0.537516 -1.412727 8 1 0 2.241763 1.107275 0.033811 9 6 0 -0.138028 -1.429339 -0.107421 10 1 0 -0.190308 -1.931623 -1.057152 11 6 0 1.111449 -1.053205 0.367497 12 1 0 1.988928 -1.514142 -0.051118 13 1 0 1.215541 -0.780907 1.401836 14 6 0 -1.289139 -0.822664 0.377409 15 1 0 -1.331200 -0.537516 1.412727 16 1 0 -2.241763 -1.107275 -0.033811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388602 2.120333 0.000000 4 H 2.129390 2.436281 1.075951 0.000000 5 H 2.128490 3.057316 1.074634 1.801898 0.000000 6 C 1.388586 2.120185 2.411653 3.377499 2.706403 7 H 2.128346 3.057036 2.706470 3.757645 2.558369 8 H 2.129518 2.436236 3.377573 4.250246 3.757732 9 C 2.880001 3.572128 2.679219 3.480668 2.778800 10 H 3.572128 4.420387 3.198957 4.041855 2.920228 11 C 2.679219 3.198957 3.149359 4.037785 3.450998 12 H 3.480668 4.041855 4.037785 5.000430 4.166570 13 H 2.778800 2.920228 3.450998 4.166570 4.026164 14 C 2.679779 3.199517 2.026165 2.461063 2.396366 15 H 2.780463 2.921997 2.397474 2.548702 3.110205 16 H 3.481057 4.042285 2.461022 2.634950 2.547519 6 7 8 9 10 6 C 0.000000 7 H 1.074691 0.000000 8 H 1.075917 1.801727 0.000000 9 C 2.679779 2.780463 3.481057 0.000000 10 H 3.199517 2.921997 4.042285 1.075644 0.000000 11 C 2.026165 2.397474 2.461022 1.388602 2.120333 12 H 2.461063 2.548702 2.634950 2.129390 2.436281 13 H 2.396366 3.110205 2.547519 2.128490 3.057316 14 C 3.150297 3.452659 4.038563 1.388586 2.120185 15 H 3.452659 4.028307 4.168070 2.128346 3.057036 16 H 4.038563 4.168070 5.001080 2.129518 2.436236 11 12 13 14 15 11 C 0.000000 12 H 1.075951 0.000000 13 H 1.074634 1.801898 0.000000 14 C 2.411653 3.377499 2.706403 0.000000 15 H 2.706470 3.757645 2.558369 1.074691 0.000000 16 H 3.377573 4.250246 3.757732 1.075917 1.801727 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138028 1.429339 0.107421 2 1 0 0.190308 1.931623 1.057152 3 6 0 -1.111449 1.053205 -0.367497 4 1 0 -1.988928 1.514142 0.051118 5 1 0 -1.215541 0.780907 -1.401836 6 6 0 1.289139 0.822664 -0.377409 7 1 0 1.331200 0.537516 -1.412727 8 1 0 2.241763 1.107275 0.033811 9 6 0 -0.138028 -1.429339 -0.107421 10 1 0 -0.190308 -1.931623 -1.057152 11 6 0 1.111449 -1.053205 0.367497 12 1 0 1.988928 -1.514142 -0.051118 13 1 0 1.215541 -0.780907 1.401836 14 6 0 -1.289139 -0.822664 0.377409 15 1 0 -1.331200 -0.537516 1.412727 16 1 0 -2.241763 -1.107275 -0.033811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908221 4.0229707 2.4685251 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6620313110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001515 -0.000130 -0.000015 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619313787 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013694 -0.000141263 -0.000154339 2 1 -0.000003388 0.000214131 0.000062059 3 6 -0.000600373 -0.000405113 0.000045485 4 1 -0.000057840 -0.000041134 -0.000025625 5 1 0.000201127 0.000124677 0.000308909 6 6 0.000463653 -0.000527948 -0.000089697 7 1 -0.000182448 0.000067164 0.000364221 8 1 0.000053838 -0.000025233 0.000013657 9 6 0.000013694 0.000141263 0.000154339 10 1 0.000003388 -0.000214131 -0.000062059 11 6 0.000600373 0.000405113 -0.000045485 12 1 0.000057840 0.000041134 0.000025625 13 1 -0.000201127 -0.000124677 -0.000308909 14 6 -0.000463653 0.000527948 0.000089697 15 1 0.000182448 -0.000067164 -0.000364221 16 1 -0.000053838 0.000025233 -0.000013657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600373 RMS 0.000246082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391203 RMS 0.000128392 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06035 0.00749 0.01157 0.01386 0.01564 Eigenvalues --- 0.01943 0.02094 0.02287 0.02634 0.02777 Eigenvalues --- 0.03009 0.03361 0.03439 0.03669 0.03986 Eigenvalues --- 0.05666 0.06617 0.06829 0.07113 0.07697 Eigenvalues --- 0.08158 0.09567 0.10183 0.10443 0.12948 Eigenvalues --- 0.13429 0.15381 0.16555 0.28343 0.33344 Eigenvalues --- 0.35387 0.36626 0.39515 0.40434 0.40775 Eigenvalues --- 0.40811 0.40863 0.40946 0.41028 0.42158 Eigenvalues --- 0.45283 0.51824 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.46740 0.42292 -0.20029 -0.19354 -0.17985 D2 D7 D11 A29 R3 1 -0.17528 -0.16571 -0.15290 0.15268 -0.14806 RFO step: Lambda0=1.699841181D-09 Lambda=-1.38442018D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134030 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.18D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00015 0.00000 0.00041 0.00041 2.03308 R2 2.62408 0.00032 0.00000 0.00097 0.00097 2.62505 R3 2.62405 0.00039 0.00000 0.00106 0.00106 2.62511 R4 2.03325 0.00002 0.00000 -0.00004 -0.00004 2.03322 R5 2.03076 -0.00025 0.00000 -0.00076 -0.00076 2.03001 R6 3.82890 -0.00033 0.00000 -0.00746 -0.00750 3.82140 R7 4.52847 -0.00011 0.00000 -0.00363 -0.00357 4.52491 R8 2.03087 -0.00028 0.00000 -0.00099 -0.00099 2.02988 R9 2.03319 0.00005 0.00000 0.00005 0.00005 2.03324 R10 3.82890 -0.00023 0.00000 -0.00749 -0.00750 3.82140 R11 4.52847 -0.00011 0.00000 -0.00360 -0.00357 4.52491 R12 4.53057 -0.00016 0.00000 -0.00584 -0.00600 4.52457 R13 2.03267 0.00015 0.00000 0.00040 0.00041 2.03308 R14 2.62408 0.00031 0.00000 0.00099 0.00097 2.62505 R15 2.62405 0.00037 0.00000 0.00101 0.00106 2.62511 R16 2.03325 0.00002 0.00000 -0.00003 -0.00004 2.03322 R17 2.03076 -0.00028 0.00000 -0.00076 -0.00076 2.03001 R18 2.03087 -0.00038 0.00000 -0.00100 -0.00099 2.02988 R19 2.03319 0.00005 0.00000 0.00006 0.00005 2.03324 A1 2.06258 -0.00008 0.00000 0.00010 0.00010 2.06268 A2 2.06236 -0.00004 0.00000 0.00028 0.00028 2.06265 A3 2.10385 0.00013 0.00000 -0.00035 -0.00036 2.10349 A4 2.07684 0.00010 0.00000 0.00050 0.00050 2.07734 A5 2.07714 -0.00027 0.00000 -0.00287 -0.00287 2.07427 A6 1.77619 -0.00008 0.00000 0.00077 0.00078 1.77697 A7 1.98672 0.00010 0.00000 0.00021 0.00021 1.98692 A8 1.75388 0.00001 0.00000 0.00109 0.00102 1.75490 A9 2.07685 -0.00018 0.00000 -0.00224 -0.00224 2.07461 A10 2.07712 0.00008 0.00000 0.00014 0.00014 2.07725 A11 1.77566 -0.00003 0.00000 0.00144 0.00149 1.77715 A12 1.57846 -0.00005 0.00000 0.00055 0.00066 1.57912 A13 1.98639 0.00008 0.00000 0.00046 0.00046 1.98685 A14 2.13996 0.00007 0.00000 0.00117 0.00106 2.14102 A15 1.75386 -0.00005 0.00000 0.00065 0.00067 1.75453 A16 1.49114 0.00006 0.00000 0.00153 0.00152 1.49266 A17 2.06258 -0.00005 0.00000 0.00025 0.00010 2.06268 A18 2.06236 -0.00004 0.00000 0.00014 0.00028 2.06265 A19 2.10385 0.00010 0.00000 -0.00050 -0.00036 2.10349 A20 1.77619 -0.00007 0.00000 0.00082 0.00078 1.77697 A21 1.75388 -0.00002 0.00000 0.00092 0.00102 1.75490 A22 1.57904 -0.00007 0.00000 0.00003 0.00005 1.57909 A23 1.49131 0.00008 0.00000 0.00163 0.00162 1.49293 A24 2.13850 0.00011 0.00000 0.00266 0.00269 2.14119 A25 2.07684 0.00012 0.00000 0.00057 0.00050 2.07734 A26 2.07714 -0.00023 0.00000 -0.00282 -0.00287 2.07427 A27 1.98672 0.00008 0.00000 0.00014 0.00021 1.98692 A28 1.77566 0.00004 0.00000 0.00162 0.00149 1.77715 A29 1.68299 0.00000 0.00000 0.00116 0.00074 1.68373 A30 1.75386 -0.00007 0.00000 0.00034 0.00067 1.75453 A31 1.57846 0.00001 0.00000 0.00080 0.00066 1.57912 A32 2.13996 -0.00004 0.00000 0.00148 0.00106 2.14102 A33 1.49114 0.00005 0.00000 0.00111 0.00152 1.49266 A34 2.07685 -0.00013 0.00000 -0.00218 -0.00224 2.07461 A35 2.07712 0.00008 0.00000 0.00005 0.00014 2.07725 A36 1.98639 0.00006 0.00000 0.00037 0.00046 1.98685 D1 0.31610 -0.00003 0.00000 -0.00044 -0.00044 0.31566 D2 2.87600 -0.00012 0.00000 -0.00437 -0.00437 2.87163 D3 -1.58896 -0.00004 0.00000 -0.00248 -0.00241 -1.59136 D4 3.10309 0.00000 0.00000 -0.00029 -0.00029 3.10280 D5 -0.62020 -0.00008 0.00000 -0.00422 -0.00422 -0.62442 D6 1.19803 0.00000 0.00000 -0.00233 -0.00226 1.19578 D7 -2.87468 0.00004 0.00000 0.00300 0.00300 -2.87167 D8 -0.31551 0.00003 0.00000 0.00013 0.00013 -0.31538 D9 1.58929 -0.00002 0.00000 0.00191 0.00199 1.59127 D10 1.16844 0.00007 0.00000 0.00218 0.00223 1.17067 D11 0.62148 0.00001 0.00000 0.00289 0.00289 0.62437 D12 -3.10254 0.00000 0.00000 0.00001 0.00001 -3.10253 D13 -1.19775 -0.00005 0.00000 0.00180 0.00187 -1.19587 D14 -1.61859 0.00004 0.00000 0.00207 0.00211 -1.61648 D15 -0.96009 0.00011 0.00000 0.00061 0.00052 -0.95957 D16 1.15946 -0.00002 0.00000 -0.00091 -0.00122 1.15824 D17 -3.10394 0.00003 0.00000 -0.00015 -0.00040 -3.10435 D18 -3.10384 0.00002 0.00000 -0.00061 -0.00067 -3.10451 D19 -0.98429 -0.00011 0.00000 -0.00212 -0.00241 -0.98671 D20 1.03549 -0.00005 0.00000 -0.00136 -0.00160 1.03389 D21 0.96009 -0.00008 0.00000 -0.00032 -0.00052 0.95957 D22 3.10384 0.00002 0.00000 0.00092 0.00067 3.10451 D23 3.10394 -0.00003 0.00000 0.00058 0.00040 3.10435 D24 -1.03549 0.00007 0.00000 0.00182 0.00160 -1.03389 D25 1.58896 0.00003 0.00000 0.00193 0.00241 1.59136 D26 1.16837 0.00010 0.00000 0.00189 0.00231 1.17067 D27 -0.31610 0.00005 0.00000 0.00003 0.00044 -0.31566 D28 -2.87600 0.00008 0.00000 0.00391 0.00437 -2.87163 D29 -1.19803 0.00001 0.00000 0.00223 0.00226 -1.19578 D30 -1.61862 0.00007 0.00000 0.00219 0.00216 -1.61647 D31 -3.10309 0.00002 0.00000 0.00033 0.00029 -3.10280 D32 0.62020 0.00006 0.00000 0.00421 0.00422 0.62442 D33 -1.58929 0.00001 0.00000 -0.00170 -0.00199 -1.59127 D34 -1.16844 -0.00007 0.00000 -0.00191 -0.00223 -1.17067 D35 2.87468 0.00003 0.00000 -0.00332 -0.00300 2.87167 D36 0.31551 -0.00001 0.00000 -0.00020 -0.00013 0.31538 D37 1.19775 0.00003 0.00000 -0.00198 -0.00187 1.19587 D38 1.61859 -0.00005 0.00000 -0.00219 -0.00211 1.61648 D39 -0.62148 0.00005 0.00000 -0.00360 -0.00289 -0.62437 D40 3.10254 0.00001 0.00000 -0.00048 -0.00001 3.10253 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.003637 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-6.876399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137780 1.428941 0.107738 2 1 0 0.190321 1.933388 1.056553 3 6 0 -1.112238 1.051718 -0.366390 4 1 0 -1.989951 1.513015 0.051287 5 1 0 -1.214247 0.781720 -1.401123 6 6 0 1.288999 0.820740 -0.376533 7 1 0 1.329338 0.536925 -1.411742 8 1 0 2.241953 1.105826 0.033658 9 6 0 -0.137780 -1.428941 -0.107738 10 1 0 -0.190321 -1.933388 -1.056553 11 6 0 1.112238 -1.051718 0.366390 12 1 0 1.989951 -1.513015 -0.051287 13 1 0 1.214247 -0.781720 1.401123 14 6 0 -1.288999 -0.820740 0.376533 15 1 0 -1.329338 -0.536925 1.411742 16 1 0 -2.241953 -1.105826 -0.033658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389114 2.121030 0.000000 4 H 2.130140 2.437388 1.075932 0.000000 5 H 2.126860 3.056030 1.074234 1.801667 0.000000 6 C 1.389148 2.121041 2.412341 3.378430 2.705096 7 H 2.127046 3.056133 2.705378 3.756446 2.555359 8 H 2.130126 2.437287 3.378397 4.251486 3.756189 9 C 2.879211 3.573301 2.677712 3.480077 2.778246 10 H 3.573301 4.422902 3.199549 4.042731 2.922150 11 C 2.677712 3.199549 3.147968 4.037416 3.449366 12 H 3.480077 4.042731 4.037416 5.000701 4.165904 13 H 2.778246 2.922150 3.449366 4.165904 4.024240 14 C 2.677501 3.199380 2.022196 2.458360 2.394478 15 H 2.778038 2.921981 2.394300 2.547451 3.108743 16 H 3.479679 4.042442 2.458040 2.632309 2.547346 6 7 8 9 10 6 C 0.000000 7 H 1.074168 0.000000 8 H 1.075943 1.801582 0.000000 9 C 2.677501 2.778038 3.479679 0.000000 10 H 3.199380 2.921981 4.042442 1.075861 0.000000 11 C 2.022196 2.394300 2.458040 1.389114 2.121030 12 H 2.458360 2.547451 2.632309 2.130140 2.437388 13 H 2.394478 3.108743 2.547346 2.126860 3.056030 14 C 3.147639 3.449184 4.036934 1.389148 2.121041 15 H 3.449184 4.024150 4.165558 2.127046 3.056133 16 H 4.036934 4.165558 5.000135 2.130126 2.437287 11 12 13 14 15 11 C 0.000000 12 H 1.075932 0.000000 13 H 1.074234 1.801667 0.000000 14 C 2.412341 3.378430 2.705096 0.000000 15 H 2.705378 3.756446 2.555359 1.074168 0.000000 16 H 3.378397 4.251486 3.756189 1.075943 1.801582 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137780 1.428941 0.107738 2 1 0 0.190321 1.933388 1.056553 3 6 0 -1.112238 1.051718 -0.366390 4 1 0 -1.989951 1.513015 0.051287 5 1 0 -1.214247 0.781720 -1.401123 6 6 0 1.288999 0.820740 -0.376533 7 1 0 1.329338 0.536925 -1.411742 8 1 0 2.241953 1.105826 0.033658 9 6 0 -0.137780 -1.428941 -0.107738 10 1 0 -0.190321 -1.933388 -1.056553 11 6 0 1.112238 -1.051718 0.366390 12 1 0 1.989951 -1.513015 -0.051287 13 1 0 1.214247 -0.781720 1.401123 14 6 0 -1.288999 -0.820740 0.376533 15 1 0 -1.329338 -0.536925 1.411742 16 1 0 -2.241953 -1.105826 -0.033658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904038 4.0304188 2.4706030 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7270197447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000046 -0.000009 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321439 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037612 0.000046187 0.000156951 2 1 0.000004024 0.000019947 -0.000004911 3 6 0.000048291 -0.000095608 0.000040357 4 1 -0.000024385 0.000008005 0.000005719 5 1 -0.000067108 -0.000099637 0.000021539 6 6 -0.000021296 -0.000077165 0.000140556 7 1 0.000020994 -0.000100848 -0.000028060 8 1 0.000021180 0.000023263 -0.000008773 9 6 -0.000037612 -0.000046187 -0.000156951 10 1 -0.000004024 -0.000019947 0.000004911 11 6 -0.000048291 0.000095608 -0.000040357 12 1 0.000024385 -0.000008005 -0.000005719 13 1 0.000067108 0.000099637 -0.000021539 14 6 0.000021296 0.000077165 -0.000140556 15 1 -0.000020994 0.000100848 0.000028060 16 1 -0.000021180 -0.000023263 0.000008773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156951 RMS 0.000063225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117720 RMS 0.000036400 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06032 0.00739 0.01090 0.01172 0.01391 Eigenvalues --- 0.01943 0.01998 0.02248 0.02630 0.02832 Eigenvalues --- 0.03022 0.03368 0.03379 0.03674 0.04059 Eigenvalues --- 0.05629 0.06490 0.06851 0.07020 0.07546 Eigenvalues --- 0.08166 0.09611 0.10271 0.10455 0.12945 Eigenvalues --- 0.13435 0.15505 0.16556 0.28342 0.33330 Eigenvalues --- 0.35373 0.36672 0.39515 0.40433 0.40775 Eigenvalues --- 0.40812 0.40865 0.40943 0.41050 0.42158 Eigenvalues --- 0.45284 0.51682 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.46997 0.42053 -0.19962 -0.19325 -0.18137 D2 D7 A29 D11 R3 1 -0.17648 -0.16448 0.15340 -0.15134 -0.14787 RFO step: Lambda0=1.487244841D-09 Lambda=-2.55457709D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092086 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 1.09D-03 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00001 0.00000 -0.00001 -0.00001 2.03307 R2 2.62505 0.00009 0.00000 0.00028 0.00028 2.62533 R3 2.62511 0.00004 0.00000 0.00020 0.00020 2.62531 R4 2.03322 0.00003 0.00000 0.00013 0.00013 2.03335 R5 2.03001 0.00008 0.00000 0.00001 0.00001 2.03002 R6 3.82140 -0.00008 0.00000 -0.00367 -0.00365 3.81774 R7 4.52491 -0.00012 0.00000 -0.00536 -0.00555 4.51936 R8 2.02988 0.00009 0.00000 0.00019 0.00019 2.03007 R9 2.03324 0.00002 0.00000 0.00010 0.00010 2.03333 R10 3.82140 -0.00004 0.00000 -0.00401 -0.00365 3.81774 R11 4.52491 -0.00010 0.00000 -0.00517 -0.00555 4.51936 R12 4.52457 -0.00007 0.00000 -0.00486 -0.00436 4.52021 R13 2.03308 0.00001 0.00000 -0.00001 -0.00001 2.03307 R14 2.62505 0.00009 0.00000 0.00032 0.00028 2.62533 R15 2.62511 0.00004 0.00000 0.00020 0.00020 2.62531 R16 2.03322 0.00003 0.00000 0.00013 0.00013 2.03335 R17 2.03001 0.00006 0.00000 0.00005 0.00001 2.03002 R18 2.02988 0.00005 0.00000 0.00011 0.00019 2.03007 R19 2.03324 0.00002 0.00000 0.00009 0.00010 2.03333 A1 2.06268 0.00002 0.00000 0.00011 0.00011 2.06279 A2 2.06265 0.00002 0.00000 0.00018 0.00018 2.06282 A3 2.10349 -0.00004 0.00000 -0.00033 -0.00033 2.10316 A4 2.07734 -0.00002 0.00000 -0.00026 -0.00026 2.07708 A5 2.07427 0.00007 0.00000 0.00087 0.00087 2.07514 A6 1.77697 0.00004 0.00000 0.00101 0.00106 1.77802 A7 1.98692 -0.00004 0.00000 -0.00062 -0.00062 1.98630 A8 1.75490 -0.00001 0.00000 0.00015 0.00022 1.75513 A9 2.07461 0.00004 0.00000 0.00012 0.00012 2.07473 A10 2.07725 -0.00002 0.00000 -0.00030 -0.00030 2.07695 A11 1.77715 -0.00001 0.00000 0.00079 0.00073 1.77788 A12 1.57912 0.00000 0.00000 0.00100 0.00081 1.57993 A13 1.98685 -0.00001 0.00000 -0.00049 -0.00049 1.98636 A14 2.14102 -0.00002 0.00000 -0.00028 -0.00011 2.14092 A15 1.75453 0.00003 0.00000 0.00117 0.00113 1.75566 A16 1.49266 0.00000 0.00000 0.00035 0.00038 1.49303 A17 2.06268 0.00002 0.00000 0.00002 0.00011 2.06279 A18 2.06265 0.00001 0.00000 0.00022 0.00018 2.06282 A19 2.10349 -0.00003 0.00000 -0.00027 -0.00033 2.10316 A20 1.77697 0.00003 0.00000 0.00112 0.00106 1.77802 A21 1.75490 0.00000 0.00000 0.00028 0.00022 1.75513 A22 1.57909 0.00001 0.00000 0.00102 0.00090 1.57999 A23 1.49293 -0.00002 0.00000 -0.00032 -0.00022 1.49271 A24 2.14119 -0.00003 0.00000 -0.00043 -0.00087 2.14033 A25 2.07734 -0.00003 0.00000 -0.00039 -0.00026 2.07708 A26 2.07427 0.00008 0.00000 0.00075 0.00087 2.07514 A27 1.98692 -0.00004 0.00000 -0.00066 -0.00062 1.98630 A28 1.77715 0.00000 0.00000 0.00057 0.00073 1.77788 A29 1.68373 -0.00007 0.00000 -0.00046 -0.00070 1.68302 A30 1.75453 0.00003 0.00000 0.00131 0.00113 1.75566 A31 1.57912 0.00001 0.00000 0.00060 0.00081 1.57993 A32 2.14102 -0.00004 0.00000 0.00012 -0.00011 2.14092 A33 1.49266 -0.00001 0.00000 0.00063 0.00038 1.49303 A34 2.07461 0.00004 0.00000 0.00006 0.00012 2.07473 A35 2.07725 -0.00002 0.00000 -0.00029 -0.00030 2.07695 A36 1.98685 -0.00001 0.00000 -0.00058 -0.00049 1.98636 D1 0.31566 -0.00001 0.00000 -0.00054 -0.00054 0.31512 D2 2.87163 0.00000 0.00000 -0.00076 -0.00076 2.87087 D3 -1.59136 -0.00001 0.00000 -0.00128 -0.00140 -1.59276 D4 3.10280 0.00000 0.00000 -0.00065 -0.00065 3.10215 D5 -0.62442 0.00001 0.00000 -0.00087 -0.00087 -0.62529 D6 1.19578 0.00000 0.00000 -0.00140 -0.00151 1.19426 D7 -2.87167 -0.00001 0.00000 0.00122 0.00122 -2.87046 D8 -0.31538 0.00000 0.00000 -0.00017 -0.00017 -0.31555 D9 1.59127 0.00003 0.00000 0.00164 0.00156 1.59283 D10 1.17067 0.00000 0.00000 0.00080 0.00072 1.17138 D11 0.62437 -0.00002 0.00000 0.00134 0.00134 0.62571 D12 -3.10253 -0.00001 0.00000 -0.00005 -0.00005 -3.10257 D13 -1.19587 0.00002 0.00000 0.00177 0.00169 -1.19418 D14 -1.61648 -0.00001 0.00000 0.00093 0.00084 -1.61563 D15 -0.95957 -0.00002 0.00000 0.00014 0.00035 -0.95921 D16 1.15824 0.00000 0.00000 0.00021 0.00045 1.15869 D17 -3.10435 -0.00002 0.00000 -0.00023 0.00000 -3.10435 D18 -3.10451 -0.00001 0.00000 0.00001 0.00017 -3.10434 D19 -0.98671 0.00002 0.00000 0.00007 0.00027 -0.98643 D20 1.03389 0.00000 0.00000 -0.00037 -0.00018 1.03371 D21 0.95957 0.00003 0.00000 -0.00060 -0.00035 0.95921 D22 3.10451 0.00001 0.00000 -0.00052 -0.00017 3.10434 D23 3.10435 0.00002 0.00000 -0.00021 0.00000 3.10435 D24 -1.03389 0.00000 0.00000 -0.00013 0.00018 -1.03371 D25 1.59136 0.00002 0.00000 0.00150 0.00140 1.59276 D26 1.17067 -0.00001 0.00000 0.00080 0.00080 1.17147 D27 -0.31566 0.00001 0.00000 0.00058 0.00054 -0.31512 D28 -2.87163 0.00000 0.00000 0.00133 0.00076 -2.87087 D29 -1.19578 0.00001 0.00000 0.00155 0.00151 -1.19426 D30 -1.61647 -0.00001 0.00000 0.00085 0.00091 -1.61555 D31 -3.10280 0.00000 0.00000 0.00063 0.00065 -3.10215 D32 0.62442 -0.00001 0.00000 0.00139 0.00087 0.62529 D33 -1.59127 -0.00004 0.00000 -0.00149 -0.00156 -1.59283 D34 -1.17067 0.00000 0.00000 -0.00071 -0.00072 -1.17138 D35 2.87167 0.00002 0.00000 -0.00131 -0.00122 2.87046 D36 0.31538 0.00000 0.00000 0.00036 0.00017 0.31555 D37 1.19587 -0.00003 0.00000 -0.00158 -0.00169 1.19418 D38 1.61648 0.00001 0.00000 -0.00080 -0.00084 1.61563 D39 -0.62437 0.00003 0.00000 -0.00140 -0.00134 -0.62571 D40 3.10253 0.00001 0.00000 0.00026 0.00005 3.10257 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002763 0.001800 NO RMS Displacement 0.000940 0.001200 YES Predicted change in Energy=-1.246441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137979 1.429019 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429019 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389262 2.121225 0.000000 4 H 2.130171 2.437367 1.076002 0.000000 5 H 2.127532 3.056510 1.074240 1.801366 0.000000 6 C 1.389256 2.121242 2.412335 3.378440 2.705972 7 H 2.127302 3.056341 2.705715 3.756835 2.556679 8 H 2.130080 2.437320 3.378387 4.251444 3.757045 9 C 2.879465 3.574616 2.676866 3.479537 2.776724 10 H 3.574616 4.424858 3.200015 4.043275 2.922048 11 C 2.676866 3.200015 3.146429 4.036258 3.447746 12 H 3.479537 4.043275 4.036258 4.999830 4.164753 13 H 2.776724 2.922048 3.447746 4.164753 4.022669 14 C 2.677021 3.200130 2.020263 2.456850 2.391541 15 H 2.777185 2.922494 2.391991 2.545163 3.105935 16 H 3.479985 4.043641 2.457312 2.631777 2.545078 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.075995 1.801420 0.000000 9 C 2.677021 2.777185 3.479985 0.000000 10 H 3.200130 2.922494 4.043641 1.075856 0.000000 11 C 2.020263 2.391991 2.457312 1.389262 2.121225 12 H 2.456850 2.545163 2.631777 2.130171 2.437367 13 H 2.391541 3.105935 2.545078 2.127532 3.056510 14 C 3.146686 3.448083 4.036698 1.389256 2.121242 15 H 3.448083 4.023061 4.165246 2.127302 3.056341 16 H 4.036698 4.165246 5.000375 2.130080 2.437320 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074240 1.801366 0.000000 14 C 2.412335 3.378440 2.705972 0.000000 15 H 2.705715 3.756835 2.556679 1.074268 0.000000 16 H 3.378387 4.251444 3.757045 1.075995 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137979 1.429019 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429019 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909554 4.0335283 2.4714648 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7588718344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 0.000088 0.000024 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322278 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032276 -0.000054266 0.000026651 2 1 -0.000002887 -0.000011057 0.000002008 3 6 -0.000090417 -0.000032726 -0.000035407 4 1 0.000012115 0.000018989 -0.000002317 5 1 0.000043516 0.000041180 -0.000012102 6 6 0.000020184 0.000018507 -0.000109398 7 1 -0.000008570 0.000004049 0.000016520 8 1 0.000004715 -0.000020303 0.000012140 9 6 0.000032276 0.000054266 -0.000026651 10 1 0.000002887 0.000011057 -0.000002008 11 6 0.000090417 0.000032726 0.000035407 12 1 -0.000012115 -0.000018989 0.000002317 13 1 -0.000043516 -0.000041180 0.000012102 14 6 -0.000020184 -0.000018507 0.000109398 15 1 0.000008570 -0.000004049 -0.000016520 16 1 -0.000004715 0.000020303 -0.000012140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109398 RMS 0.000037217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054774 RMS 0.000018684 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06032 0.00748 0.01142 0.01218 0.01402 Eigenvalues --- 0.01943 0.02041 0.02243 0.02677 0.02841 Eigenvalues --- 0.03023 0.03336 0.03379 0.03671 0.04207 Eigenvalues --- 0.05603 0.06436 0.06868 0.07013 0.07519 Eigenvalues --- 0.08166 0.09613 0.10296 0.10513 0.12943 Eigenvalues --- 0.13438 0.15547 0.16555 0.28342 0.33334 Eigenvalues --- 0.35377 0.36711 0.39516 0.40434 0.40775 Eigenvalues --- 0.40812 0.40866 0.40942 0.41053 0.42158 Eigenvalues --- 0.45315 0.51682 Eigenvectors required to have negative eigenvalues: R6 R10 A24 A14 D5 1 -0.46895 0.42159 -0.19971 -0.19349 -0.18085 D2 D7 A29 D11 R3 1 -0.17638 -0.16460 0.15323 -0.15189 -0.14795 RFO step: Lambda0=1.618360099D-10 Lambda=-4.51525349D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032305 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.02D-04 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R2 2.62533 0.00000 0.00000 0.00002 0.00002 2.62535 R3 2.62531 0.00004 0.00000 0.00005 0.00005 2.62536 R4 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R5 2.03002 -0.00003 0.00000 0.00001 0.00001 2.03003 R6 3.81774 -0.00003 0.00000 -0.00007 -0.00008 3.81766 R7 4.51936 0.00004 0.00000 0.00134 0.00126 4.52062 R8 2.03007 -0.00003 0.00000 -0.00006 -0.00006 2.03001 R9 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R10 3.81774 -0.00003 0.00000 -0.00013 -0.00008 3.81766 R11 4.51936 0.00003 0.00000 0.00121 0.00126 4.52062 R12 4.52021 0.00000 0.00000 0.00012 0.00022 4.52043 R13 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R14 2.62533 -0.00001 0.00000 0.00002 0.00002 2.62535 R15 2.62531 0.00004 0.00000 0.00005 0.00005 2.62536 R16 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R17 2.03002 -0.00003 0.00000 0.00002 0.00001 2.03003 R18 2.03007 -0.00002 0.00000 -0.00005 -0.00006 2.03001 R19 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 A1 2.06279 -0.00001 0.00000 0.00001 0.00001 2.06280 A2 2.06282 -0.00001 0.00000 -0.00004 -0.00004 2.06278 A3 2.10316 0.00002 0.00000 0.00008 0.00008 2.10324 A4 2.07708 0.00001 0.00000 -0.00007 -0.00007 2.07701 A5 2.07514 -0.00005 0.00000 -0.00047 -0.00047 2.07467 A6 1.77802 -0.00004 0.00000 -0.00043 -0.00041 1.77761 A7 1.98630 0.00003 0.00000 0.00020 0.00020 1.98650 A8 1.75513 0.00002 0.00000 0.00027 0.00028 1.75541 A9 2.07473 0.00000 0.00000 0.00015 0.00015 2.07488 A10 2.07695 0.00001 0.00000 0.00009 0.00009 2.07704 A11 1.77788 -0.00001 0.00000 -0.00025 -0.00027 1.77761 A12 1.57993 -0.00002 0.00000 -0.00033 -0.00038 1.57955 A13 1.98636 0.00000 0.00000 0.00008 0.00008 1.98645 A14 2.14092 0.00001 0.00000 0.00001 0.00004 2.14096 A15 1.75566 -0.00003 0.00000 -0.00048 -0.00049 1.75517 A16 1.49303 0.00000 0.00000 -0.00024 -0.00022 1.49281 A17 2.06279 -0.00001 0.00000 0.00003 0.00001 2.06280 A18 2.06282 -0.00001 0.00000 -0.00005 -0.00004 2.06278 A19 2.10316 0.00002 0.00000 0.00008 0.00008 2.10324 A20 1.77802 -0.00003 0.00000 -0.00038 -0.00041 1.77761 A21 1.75513 0.00001 0.00000 0.00028 0.00028 1.75541 A22 1.57999 -0.00002 0.00000 -0.00032 -0.00037 1.57962 A23 1.49271 0.00001 0.00000 0.00022 0.00026 1.49297 A24 2.14033 0.00004 0.00000 0.00075 0.00076 2.14109 A25 2.07708 0.00001 0.00000 -0.00008 -0.00007 2.07701 A26 2.07514 -0.00005 0.00000 -0.00046 -0.00047 2.07467 A27 1.98630 0.00003 0.00000 0.00019 0.00020 1.98650 A28 1.77788 0.00000 0.00000 -0.00029 -0.00027 1.77761 A29 1.68302 0.00002 0.00000 0.00023 0.00019 1.68321 A30 1.75566 -0.00003 0.00000 -0.00048 -0.00049 1.75517 A31 1.57993 -0.00001 0.00000 -0.00042 -0.00038 1.57955 A32 2.14092 0.00000 0.00000 0.00007 0.00004 2.14096 A33 1.49303 0.00000 0.00000 -0.00019 -0.00022 1.49281 A34 2.07473 -0.00001 0.00000 0.00016 0.00015 2.07488 A35 2.07695 0.00001 0.00000 0.00007 0.00009 2.07704 A36 1.98636 0.00000 0.00000 0.00008 0.00008 1.98645 D1 0.31512 0.00001 0.00000 0.00048 0.00048 0.31560 D2 2.87087 -0.00001 0.00000 -0.00007 -0.00007 2.87079 D3 -1.59276 0.00001 0.00000 0.00047 0.00044 -1.59232 D4 3.10215 0.00002 0.00000 0.00063 0.00063 3.10278 D5 -0.62529 0.00000 0.00000 0.00008 0.00008 -0.62522 D6 1.19426 0.00002 0.00000 0.00062 0.00059 1.19485 D7 -2.87046 0.00000 0.00000 -0.00039 -0.00039 -2.87084 D8 -0.31555 0.00001 0.00000 0.00024 0.00024 -0.31532 D9 1.59283 -0.00002 0.00000 -0.00047 -0.00050 1.59233 D10 1.17138 0.00000 0.00000 -0.00023 -0.00023 1.17115 D11 0.62571 -0.00001 0.00000 -0.00055 -0.00055 0.62516 D12 -3.10257 0.00000 0.00000 0.00007 0.00007 -3.10250 D13 -1.19418 -0.00003 0.00000 -0.00063 -0.00067 -1.19485 D14 -1.61563 -0.00002 0.00000 -0.00039 -0.00039 -1.61603 D15 -0.95921 0.00000 0.00000 -0.00026 -0.00018 -0.95940 D16 1.15869 0.00000 0.00000 -0.00009 -0.00004 1.15866 D17 -3.10435 0.00000 0.00000 -0.00005 0.00000 -3.10435 D18 -3.10434 0.00000 0.00000 -0.00013 -0.00007 -3.10441 D19 -0.98643 0.00000 0.00000 0.00004 0.00008 -0.98635 D20 1.03371 0.00000 0.00000 0.00008 0.00011 1.03383 D21 0.95921 -0.00001 0.00000 0.00011 0.00018 0.95940 D22 3.10434 -0.00001 0.00000 -0.00001 0.00007 3.10441 D23 3.10435 -0.00001 0.00000 -0.00006 0.00000 3.10435 D24 -1.03371 0.00000 0.00000 -0.00018 -0.00011 -1.03383 D25 1.59276 0.00000 0.00000 -0.00040 -0.00044 1.59232 D26 1.17147 0.00000 0.00000 -0.00037 -0.00038 1.17109 D27 -0.31512 -0.00001 0.00000 -0.00045 -0.00048 -0.31560 D28 -2.87087 0.00001 0.00000 0.00013 0.00007 -2.87079 D29 -1.19426 -0.00001 0.00000 -0.00055 -0.00059 -1.19485 D30 -1.61555 -0.00001 0.00000 -0.00052 -0.00053 -1.61609 D31 -3.10215 -0.00002 0.00000 -0.00061 -0.00063 -3.10278 D32 0.62529 0.00000 0.00000 -0.00003 -0.00008 0.62522 D33 -1.59283 0.00002 0.00000 0.00052 0.00050 -1.59233 D34 -1.17138 0.00000 0.00000 0.00022 0.00023 -1.17115 D35 2.87046 0.00001 0.00000 0.00036 0.00039 2.87084 D36 0.31555 -0.00001 0.00000 -0.00023 -0.00024 0.31532 D37 1.19418 0.00003 0.00000 0.00069 0.00067 1.19485 D38 1.61563 0.00001 0.00000 0.00039 0.00039 1.61603 D39 -0.62571 0.00002 0.00000 0.00053 0.00055 -0.62516 D40 3.10257 0.00000 0.00000 -0.00006 -0.00007 3.10250 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.248669D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0203 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3915 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R11 R(6,13) 2.3915 -DE/DX = 0.0 ! ! R12 R(7,11) 2.392 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1889 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.191 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5023 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.008 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8967 -DE/DX = -0.0001 ! ! A6 A(1,3,14) 101.8732 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8066 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5613 -DE/DX = 0.0 ! ! A9 A(1,6,7) 118.8735 -DE/DX = 0.0 ! ! A10 A(1,6,8) 119.0005 -DE/DX = 0.0 ! ! A11 A(1,6,11) 101.8648 -DE/DX = 0.0 ! ! A12 A(1,6,13) 90.5234 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8102 -DE/DX = 0.0 ! ! A14 A(7,6,13) 122.6654 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5921 -DE/DX = 0.0 ! ! A16 A(8,6,13) 85.5445 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1889 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.191 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5023 -DE/DX = 0.0 ! ! A20 A(6,11,9) 101.8732 -DE/DX = 0.0 ! ! A21 A(6,11,12) 100.5613 -DE/DX = 0.0 ! ! A22 A(7,11,9) 90.5266 -DE/DX = 0.0 ! ! A23 A(7,11,12) 85.5259 -DE/DX = 0.0 ! ! A24 A(7,11,13) 122.6318 -DE/DX = 0.0 ! ! A25 A(9,11,12) 119.008 -DE/DX = 0.0 ! ! A26 A(9,11,13) 118.8967 -DE/DX = -0.0001 ! ! A27 A(12,11,13) 113.8066 -DE/DX = 0.0 ! ! A28 A(3,14,9) 101.8648 -DE/DX = 0.0 ! ! A29 A(3,14,15) 96.4301 -DE/DX = 0.0 ! ! A30 A(3,14,16) 100.5921 -DE/DX = 0.0 ! ! A31 A(5,14,9) 90.5234 -DE/DX = 0.0 ! ! A32 A(5,14,15) 122.6654 -DE/DX = 0.0 ! ! A33 A(5,14,16) 85.5445 -DE/DX = 0.0 ! ! A34 A(9,14,15) 118.8735 -DE/DX = 0.0 ! ! A35 A(9,14,16) 119.0005 -DE/DX = 0.0 ! ! A36 A(15,14,16) 113.8102 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0551 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4887 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2586 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7399 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8265 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4262 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4651 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0798 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2626 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 67.1153 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 35.8506 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -177.7642 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4218 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) -92.569 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9589 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) 66.3881 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) -177.8659 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) -177.8655 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -56.5185 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 59.2275 -DE/DX = 0.0 ! ! D21 D(1,6,11,9) 54.9589 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) 177.8655 -DE/DX = 0.0 ! ! D23 D(8,6,11,9) 177.8659 -DE/DX = 0.0 ! ! D24 D(8,6,11,12) -59.2275 -DE/DX = 0.0 ! ! D25 D(10,9,11,6) 91.2586 -DE/DX = 0.0 ! ! D26 D(10,9,11,7) 67.1203 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -18.0551 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -164.4887 -DE/DX = 0.0 ! ! D29 D(14,9,11,6) -68.4262 -DE/DX = 0.0 ! ! D30 D(14,9,11,7) -92.5644 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.7399 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 35.8265 -DE/DX = 0.0 ! ! D33 D(10,9,14,3) -91.2626 -DE/DX = 0.0 ! ! D34 D(10,9,14,5) -67.1153 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 164.4651 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 18.0798 -DE/DX = 0.0 ! ! D37 D(11,9,14,3) 68.4218 -DE/DX = 0.0 ! ! D38 D(11,9,14,5) 92.569 -DE/DX = 0.0 ! ! D39 D(11,9,14,15) -35.8506 -DE/DX = 0.0 ! ! D40 D(11,9,14,16) 177.7642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137979 1.429019 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429019 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389262 2.121225 0.000000 4 H 2.130171 2.437367 1.076002 0.000000 5 H 2.127532 3.056510 1.074240 1.801366 0.000000 6 C 1.389256 2.121242 2.412335 3.378440 2.705972 7 H 2.127302 3.056341 2.705715 3.756835 2.556679 8 H 2.130080 2.437320 3.378387 4.251444 3.757045 9 C 2.879465 3.574616 2.676866 3.479537 2.776724 10 H 3.574616 4.424858 3.200015 4.043275 2.922048 11 C 2.676866 3.200015 3.146429 4.036258 3.447746 12 H 3.479537 4.043275 4.036258 4.999830 4.164753 13 H 2.776724 2.922048 3.447746 4.164753 4.022669 14 C 2.677021 3.200130 2.020263 2.456850 2.391541 15 H 2.777185 2.922494 2.391991 2.545163 3.105935 16 H 3.479985 4.043641 2.457312 2.631777 2.545078 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.075995 1.801420 0.000000 9 C 2.677021 2.777185 3.479985 0.000000 10 H 3.200130 2.922494 4.043641 1.075856 0.000000 11 C 2.020263 2.391991 2.457312 1.389262 2.121225 12 H 2.456850 2.545163 2.631777 2.130171 2.437367 13 H 2.391541 3.105935 2.545078 2.127532 3.056510 14 C 3.146686 3.448083 4.036698 1.389256 2.121242 15 H 3.448083 4.023061 4.165246 2.127302 3.056341 16 H 4.036698 4.165246 5.000375 2.130080 2.437320 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074240 1.801366 0.000000 14 C 2.412335 3.378440 2.705972 0.000000 15 H 2.705715 3.756835 2.556679 1.074268 0.000000 16 H 3.378387 4.251444 3.757045 1.075995 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137979 1.429019 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429019 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909554 4.0335283 2.4714648 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03225 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76464 -0.74762 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52884 -0.50796 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28106 Alpha virt. eigenvalues -- 0.14408 0.20681 0.28001 0.28798 0.30968 Alpha virt. eigenvalues -- 0.32791 0.33096 0.34120 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53025 0.53986 Alpha virt. eigenvalues -- 0.57305 0.57359 0.88001 0.88838 0.89378 Alpha virt. eigenvalues -- 0.93598 0.97950 0.98266 1.06949 1.07130 Alpha virt. eigenvalues -- 1.07496 1.09164 1.12139 1.14699 1.20025 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29579 1.31540 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41961 1.43378 Alpha virt. eigenvalues -- 1.45965 1.48839 1.61274 1.62712 1.67685 Alpha virt. eigenvalues -- 1.77733 1.95856 2.00031 2.28259 2.30797 Alpha virt. eigenvalues -- 2.75398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303658 0.407699 0.438469 -0.044482 -0.049682 0.438391 2 H 0.407699 0.468723 -0.042382 -0.002379 0.002273 -0.042382 3 C 0.438469 -0.042382 5.373157 0.387631 0.397079 -0.112848 4 H -0.044482 -0.002379 0.387631 0.471803 -0.024090 0.003386 5 H -0.049682 0.002273 0.397079 -0.024090 0.474368 0.000558 6 C 0.438391 -0.042382 -0.112848 0.003386 0.000558 5.373233 7 H -0.049723 0.002274 0.000554 -0.000042 0.001852 0.397079 8 H -0.044492 -0.002381 0.003387 -0.000062 -0.000042 0.387640 9 C -0.052589 0.000009 -0.055802 0.001085 -0.006399 -0.055776 10 H 0.000009 0.000004 0.000218 -0.000016 0.000397 0.000217 11 C -0.055802 0.000218 -0.018461 0.000187 0.000461 0.093324 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010557 13 H -0.006399 0.000397 0.000461 -0.000011 -0.000005 -0.021045 14 C -0.055776 0.000217 0.093324 -0.010557 -0.021045 -0.018448 15 H -0.006391 0.000397 -0.021023 -0.000565 0.000961 0.000461 16 H 0.001084 -0.000016 -0.010546 -0.000291 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049723 -0.044492 -0.052589 0.000009 -0.055802 0.001085 2 H 0.002274 -0.002381 0.000009 0.000004 0.000218 -0.000016 3 C 0.000554 0.003387 -0.055802 0.000218 -0.018461 0.000187 4 H -0.000042 -0.000062 0.001085 -0.000016 0.000187 0.000000 5 H 0.001852 -0.000042 -0.006399 0.000397 0.000461 -0.000011 6 C 0.397079 0.387640 -0.055776 0.000217 0.093324 -0.010557 7 H 0.474402 -0.024087 -0.006391 0.000397 -0.021023 -0.000565 8 H -0.024087 0.471813 0.001084 -0.000016 -0.010546 -0.000291 9 C -0.006391 0.001084 5.303658 0.407699 0.438469 -0.044482 10 H 0.000397 -0.000016 0.407699 0.468723 -0.042382 -0.002379 11 C -0.021023 -0.010546 0.438469 -0.042382 5.373157 0.387631 12 H -0.000565 -0.000291 -0.044482 -0.002379 0.387631 0.471803 13 H 0.000961 -0.000564 -0.049682 0.002273 0.397079 -0.024090 14 C 0.000461 0.000187 0.438391 -0.042382 -0.112848 0.003386 15 H -0.000005 -0.000011 -0.049723 0.002274 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044492 -0.002381 0.003387 -0.000062 13 14 15 16 1 C -0.006399 -0.055776 -0.006391 0.001084 2 H 0.000397 0.000217 0.000397 -0.000016 3 C 0.000461 0.093324 -0.021023 -0.010546 4 H -0.000011 -0.010557 -0.000565 -0.000291 5 H -0.000005 -0.021045 0.000961 -0.000564 6 C -0.021045 -0.018448 0.000461 0.000187 7 H 0.000961 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000187 -0.000011 0.000000 9 C -0.049682 0.438391 -0.049723 -0.044492 10 H 0.002273 -0.042382 0.002274 -0.002381 11 C 0.397079 -0.112848 0.000554 0.003387 12 H -0.024090 0.003386 -0.000042 -0.000062 13 H 0.474368 0.000558 0.001852 -0.000042 14 C 0.000558 5.373233 0.397079 0.387640 15 H 0.001852 0.397079 0.474402 -0.024087 16 H -0.000042 0.387640 -0.024087 0.471813 Mulliken charges: 1 1 C -0.225059 2 H 0.207346 3 C -0.433405 4 H 0.218403 5 H 0.223887 6 C -0.433421 7 H 0.223866 8 H 0.218382 9 C -0.225059 10 H 0.207346 11 C -0.433405 12 H 0.218403 13 H 0.223887 14 C -0.433421 15 H 0.223866 16 H 0.218382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017713 3 C 0.008885 6 C 0.008828 9 C -0.017713 11 C 0.008885 14 C 0.008828 Electronic spatial extent (au): = 569.9048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7143 YY= -43.7178 ZZ= -37.4614 XY= -0.7631 XZ= 0.2660 YZ= 2.8416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2501 YY= -4.7533 ZZ= 1.5031 XY= -0.7631 XZ= 0.2660 YZ= 2.8416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.5987 YYYY= -392.2207 ZZZZ= -91.5697 XXXY= -1.9970 XXXZ= 2.9631 YYYX= -5.8871 YYYZ= 33.7736 ZZZX= 2.2856 ZZZY= 18.7200 XXYY= -110.3237 XXZZ= -70.4215 YYZZ= -76.5317 XXYZ= 8.9445 YYXZ= 1.6738 ZZXY= -0.5918 N-N= 2.317588718344D+02 E-N=-1.001858459985D+03 KE= 2.312268152649D+02 Symmetry AG KE= 1.142145489794D+02 Symmetry AU KE= 1.170122662855D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|AM6913|08-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.1379792012,1.4290194561,0 .1081392859|H,0.1904132784,1.9346115714,1.0563442304|C,-1.1120402197,1 .050989271,-0.3657747785|H,-1.9898105798,1.512464566,0.0517668024|H,-1 .2149067016,0.7802579741,-1.400238004|C,1.289192232,0.8200176089,-0.37 54499122|H,1.3300508073,0.5359376144,-1.4106701582|H,2.2421012725,1.10 57705958,0.0345181405|C,-0.1379792012,-1.4290194561,-0.1081392859|H,-0 .1904132784,-1.9346115714,-1.0563442304|C,1.1120402197,-1.050989271,0. 3657747785|H,1.9898105798,-1.512464566,-0.0517668024|H,1.2149067016,-0 .7802579741,1.400238004|C,-1.289192232,-0.8200176089,0.3754499122|H,-1 .3300508073,-0.5359376144,1.4106701582|H,-2.2421012725,-1.1057705958,- 0.0345181405||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193223|RMSD =4.037e-009|RMSF=3.722e-005|Dipole=0.,0.,0.|Quadrupole=2.4164036,-3.53 39401,1.1175365,-0.5673643,0.1977672,2.1126759|PG=CI [X(C6H10)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 11:26:36 2015. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair opt freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1379792012,1.4290194561,0.1081392859 H,0,0.1904132784,1.9346115714,1.0563442304 C,0,-1.1120402197,1.050989271,-0.3657747785 H,0,-1.9898105798,1.512464566,0.0517668024 H,0,-1.2149067016,0.7802579741,-1.400238004 C,0,1.289192232,0.8200176089,-0.3754499122 H,0,1.3300508073,0.5359376144,-1.4106701582 H,0,2.2421012725,1.1057705958,0.0345181405 C,0,-0.1379792012,-1.4290194561,-0.1081392859 H,0,-0.1904132784,-1.9346115714,-1.0563442304 C,0,1.1120402197,-1.050989271,0.3657747785 H,0,1.9898105798,-1.512464566,-0.0517668024 H,0,1.2149067016,-0.7802579741,1.400238004 C,0,-1.289192232,-0.8200176089,0.3754499122 H,0,-1.3300508073,-0.5359376144,1.4106701582 H,0,-2.2421012725,-1.1057705958,-0.0345181405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3915 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R11 R(6,13) 2.3915 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.392 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1889 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.191 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5023 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.008 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8967 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8732 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8066 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5613 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 118.8735 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 119.0005 calculate D2E/DX2 analytically ! ! A11 A(1,6,11) 101.8648 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 90.5234 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8102 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 122.6654 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5921 calculate D2E/DX2 analytically ! ! A16 A(8,6,13) 85.5445 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1889 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.191 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.5023 calculate D2E/DX2 analytically ! ! A20 A(6,11,9) 101.8732 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 100.5613 calculate D2E/DX2 analytically ! ! A22 A(7,11,9) 90.5266 calculate D2E/DX2 analytically ! ! A23 A(7,11,12) 85.5259 calculate D2E/DX2 analytically ! ! A24 A(7,11,13) 122.6318 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 119.008 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 118.8967 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 113.8066 calculate D2E/DX2 analytically ! ! A28 A(3,14,9) 101.8648 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 96.4301 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 100.5921 calculate D2E/DX2 analytically ! ! A31 A(5,14,9) 90.5234 calculate D2E/DX2 analytically ! ! A32 A(5,14,15) 122.6654 calculate D2E/DX2 analytically ! ! A33 A(5,14,16) 85.5445 calculate D2E/DX2 analytically ! ! A34 A(9,14,15) 118.8735 calculate D2E/DX2 analytically ! ! A35 A(9,14,16) 119.0005 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 113.8102 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0551 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4887 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2586 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7399 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8265 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4262 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4651 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0798 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2626 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 67.1153 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 35.8506 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -177.7642 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -68.4218 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) -92.569 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -54.9589 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) 66.3881 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) -177.8659 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) -177.8655 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -56.5185 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 59.2275 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,9) 54.9589 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,12) 177.8655 calculate D2E/DX2 analytically ! ! D23 D(8,6,11,9) 177.8659 calculate D2E/DX2 analytically ! ! D24 D(8,6,11,12) -59.2275 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,6) 91.2586 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,7) 67.1203 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -18.0551 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -164.4887 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,6) -68.4262 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,7) -92.5644 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.7399 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 35.8265 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,3) -91.2626 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,5) -67.1153 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 164.4651 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 18.0798 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,3) 68.4218 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,5) 92.569 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,15) -35.8506 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,16) 177.7642 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 0.137979 1.429019 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429019 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389262 2.121225 0.000000 4 H 2.130171 2.437367 1.076002 0.000000 5 H 2.127532 3.056510 1.074240 1.801366 0.000000 6 C 1.389256 2.121242 2.412335 3.378440 2.705972 7 H 2.127302 3.056341 2.705715 3.756835 2.556679 8 H 2.130080 2.437320 3.378387 4.251444 3.757045 9 C 2.879465 3.574616 2.676866 3.479537 2.776724 10 H 3.574616 4.424858 3.200015 4.043275 2.922048 11 C 2.676866 3.200015 3.146429 4.036258 3.447746 12 H 3.479537 4.043275 4.036258 4.999830 4.164753 13 H 2.776724 2.922048 3.447746 4.164753 4.022669 14 C 2.677021 3.200130 2.020263 2.456850 2.391541 15 H 2.777185 2.922494 2.391991 2.545163 3.105935 16 H 3.479985 4.043641 2.457312 2.631777 2.545078 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.075995 1.801420 0.000000 9 C 2.677021 2.777185 3.479985 0.000000 10 H 3.200130 2.922494 4.043641 1.075856 0.000000 11 C 2.020263 2.391991 2.457312 1.389262 2.121225 12 H 2.456850 2.545163 2.631777 2.130171 2.437367 13 H 2.391541 3.105935 2.545078 2.127532 3.056510 14 C 3.146686 3.448083 4.036698 1.389256 2.121242 15 H 3.448083 4.023061 4.165246 2.127302 3.056341 16 H 4.036698 4.165246 5.000375 2.130080 2.437320 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074240 1.801366 0.000000 14 C 2.412335 3.378440 2.705972 0.000000 15 H 2.705715 3.756835 2.556679 1.074268 0.000000 16 H 3.378387 4.251444 3.757045 1.075995 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137979 1.429019 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429019 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909554 4.0335283 2.4714648 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7588718344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Chair Op b)\Test 1\Test 1_guess chair 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322278 A.U. after 1 cycles NFock= 1 Conv=0.52D-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 symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.82D+01 3.42D+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 5.43D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.83D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.61D-08 6.62D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.00D-10 5.44D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-12 6.75D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.00D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.95D-02 1.24D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-03 2.99D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.70D-05 2.28D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.89D-07 1.63D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-09 2.04D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.43D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.42D-13 1.43D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.64D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 170 with 27 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03225 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76464 -0.74762 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52884 -0.50796 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28106 Alpha virt. eigenvalues -- 0.14408 0.20681 0.28001 0.28798 0.30968 Alpha virt. eigenvalues -- 0.32791 0.33096 0.34120 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53025 0.53986 Alpha virt. eigenvalues -- 0.57305 0.57359 0.88001 0.88838 0.89378 Alpha virt. eigenvalues -- 0.93598 0.97950 0.98266 1.06949 1.07130 Alpha virt. eigenvalues -- 1.07496 1.09164 1.12139 1.14699 1.20025 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29579 1.31540 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41961 1.43378 Alpha virt. eigenvalues -- 1.45965 1.48839 1.61274 1.62712 1.67685 Alpha virt. eigenvalues -- 1.77733 1.95856 2.00031 2.28259 2.30797 Alpha virt. eigenvalues -- 2.75398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303658 0.407699 0.438469 -0.044482 -0.049682 0.438391 2 H 0.407699 0.468723 -0.042382 -0.002379 0.002273 -0.042382 3 C 0.438469 -0.042382 5.373157 0.387631 0.397079 -0.112848 4 H -0.044482 -0.002379 0.387631 0.471803 -0.024090 0.003386 5 H -0.049682 0.002273 0.397079 -0.024090 0.474368 0.000558 6 C 0.438391 -0.042382 -0.112848 0.003386 0.000558 5.373233 7 H -0.049723 0.002274 0.000554 -0.000042 0.001852 0.397079 8 H -0.044492 -0.002381 0.003387 -0.000062 -0.000042 0.387640 9 C -0.052589 0.000009 -0.055802 0.001085 -0.006399 -0.055776 10 H 0.000009 0.000004 0.000218 -0.000016 0.000397 0.000217 11 C -0.055802 0.000218 -0.018461 0.000187 0.000461 0.093324 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010557 13 H -0.006399 0.000397 0.000461 -0.000011 -0.000005 -0.021045 14 C -0.055776 0.000217 0.093324 -0.010557 -0.021045 -0.018448 15 H -0.006391 0.000397 -0.021023 -0.000565 0.000961 0.000461 16 H 0.001084 -0.000016 -0.010546 -0.000291 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049723 -0.044492 -0.052589 0.000009 -0.055802 0.001085 2 H 0.002274 -0.002381 0.000009 0.000004 0.000218 -0.000016 3 C 0.000554 0.003387 -0.055802 0.000218 -0.018461 0.000187 4 H -0.000042 -0.000062 0.001085 -0.000016 0.000187 0.000000 5 H 0.001852 -0.000042 -0.006399 0.000397 0.000461 -0.000011 6 C 0.397079 0.387640 -0.055776 0.000217 0.093324 -0.010557 7 H 0.474402 -0.024087 -0.006391 0.000397 -0.021023 -0.000565 8 H -0.024087 0.471813 0.001084 -0.000016 -0.010546 -0.000291 9 C -0.006391 0.001084 5.303658 0.407699 0.438469 -0.044482 10 H 0.000397 -0.000016 0.407699 0.468723 -0.042382 -0.002379 11 C -0.021023 -0.010546 0.438469 -0.042382 5.373157 0.387631 12 H -0.000565 -0.000291 -0.044482 -0.002379 0.387631 0.471803 13 H 0.000961 -0.000564 -0.049682 0.002273 0.397079 -0.024090 14 C 0.000461 0.000187 0.438391 -0.042382 -0.112848 0.003386 15 H -0.000005 -0.000011 -0.049723 0.002274 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044492 -0.002381 0.003387 -0.000062 13 14 15 16 1 C -0.006399 -0.055776 -0.006391 0.001084 2 H 0.000397 0.000217 0.000397 -0.000016 3 C 0.000461 0.093324 -0.021023 -0.010546 4 H -0.000011 -0.010557 -0.000565 -0.000291 5 H -0.000005 -0.021045 0.000961 -0.000564 6 C -0.021045 -0.018448 0.000461 0.000187 7 H 0.000961 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000187 -0.000011 0.000000 9 C -0.049682 0.438391 -0.049723 -0.044492 10 H 0.002273 -0.042382 0.002274 -0.002381 11 C 0.397079 -0.112848 0.000554 0.003387 12 H -0.024090 0.003386 -0.000042 -0.000062 13 H 0.474368 0.000558 0.001852 -0.000042 14 C 0.000558 5.373233 0.397079 0.387640 15 H 0.001852 0.397079 0.474402 -0.024087 16 H -0.000042 0.387640 -0.024087 0.471813 Mulliken charges: 1 1 C -0.225059 2 H 0.207346 3 C -0.433405 4 H 0.218403 5 H 0.223887 6 C -0.433421 7 H 0.223866 8 H 0.218382 9 C -0.225059 10 H 0.207346 11 C -0.433405 12 H 0.218403 13 H 0.223887 14 C -0.433421 15 H 0.223866 16 H 0.218382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017713 3 C 0.008885 6 C 0.008828 9 C -0.017713 11 C 0.008885 14 C 0.008828 APT charges: 1 1 C -0.212369 2 H 0.027458 3 C 0.084075 4 H 0.017999 5 H -0.009689 6 C 0.084321 7 H -0.009744 8 H 0.017949 9 C -0.212369 10 H 0.027458 11 C 0.084075 12 H 0.017999 13 H -0.009689 14 C 0.084321 15 H -0.009744 16 H 0.017949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184911 3 C 0.092385 6 C 0.092526 9 C -0.184911 11 C 0.092385 14 C 0.092526 Electronic spatial extent (au): = 569.9048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7143 YY= -43.7178 ZZ= -37.4614 XY= -0.7631 XZ= 0.2660 YZ= 2.8416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2501 YY= -4.7533 ZZ= 1.5031 XY= -0.7631 XZ= 0.2660 YZ= 2.8416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.5987 YYYY= -392.2207 ZZZZ= -91.5697 XXXY= -1.9970 XXXZ= 2.9631 YYYX= -5.8871 YYYZ= 33.7736 ZZZX= 2.2856 ZZZY= 18.7200 XXYY= -110.3237 XXZZ= -70.4215 YYZZ= -76.5317 XXYZ= 8.9445 YYXZ= 1.6738 ZZXY= -0.5918 N-N= 2.317588718344D+02 E-N=-1.001858460005D+03 KE= 2.312268152733D+02 Symmetry AG KE= 1.142145489809D+02 Symmetry AU KE= 1.170122662924D+02 Exact polarizability: 70.891 -0.513 65.387 0.288 3.944 48.586 Approx polarizability: 69.155 -0.338 65.407 0.388 5.067 44.374 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0011 -6.0553 0.0005 0.0006 0.0007 3.1212 Low frequencies --- 3.8387 209.4494 396.0000 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.6028827 7.9238880 0.5240190 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AU AU AG Frequencies -- -818.0011 209.4494 395.9999 Red. masses -- 9.8774 2.2189 6.7627 Frc consts -- 3.8940 0.0574 0.6248 IR Inten -- 5.8745 1.5694 0.0000 Raman Activ -- 0.0000 0.0000 16.8418 Depolar (P) -- 0.0000 0.0000 0.3838 Depolar (U) -- 0.0000 0.0000 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 0.06 -0.01 0.00 0.02 0.19 -0.04 2 1 0.05 -0.01 0.00 0.21 -0.02 0.00 0.02 0.25 -0.07 3 6 -0.11 -0.41 0.11 -0.02 0.06 0.15 0.03 0.32 -0.08 4 1 0.02 -0.01 -0.04 0.06 0.05 0.33 0.01 0.24 -0.04 5 1 -0.03 0.20 -0.08 -0.18 0.20 0.13 0.03 0.15 -0.03 6 6 -0.03 0.42 -0.11 -0.03 -0.06 -0.15 0.03 0.32 -0.08 7 1 -0.06 -0.19 0.08 -0.21 -0.16 -0.13 0.00 0.15 -0.03 8 1 0.02 0.00 0.04 0.05 -0.06 -0.33 0.04 0.24 -0.04 9 6 0.13 -0.01 0.00 0.06 -0.01 0.00 -0.02 -0.19 0.04 10 1 0.05 -0.01 0.00 0.21 -0.02 0.00 -0.02 -0.25 0.07 11 6 -0.11 -0.41 0.11 -0.02 0.06 0.15 -0.03 -0.32 0.08 12 1 0.02 -0.01 -0.04 0.06 0.05 0.33 -0.01 -0.24 0.04 13 1 -0.03 0.20 -0.08 -0.18 0.20 0.13 -0.03 -0.15 0.03 14 6 -0.03 0.42 -0.11 -0.03 -0.06 -0.15 -0.03 -0.32 0.08 15 1 -0.06 -0.19 0.08 -0.21 -0.16 -0.13 0.00 -0.15 0.03 16 1 0.02 0.00 0.04 0.05 -0.06 -0.33 -0.04 -0.24 0.04 4 5 6 AG AU AG Frequencies -- 419.2389 421.9873 496.9806 Red. masses -- 4.3765 1.9983 1.8038 Frc consts -- 0.4532 0.2097 0.2625 IR Inten -- 0.0000 6.3524 0.0000 Raman Activ -- 17.2137 0.0000 3.8838 Depolar (P) -- 0.7500 0.0000 0.5425 Depolar (U) -- 0.8571 0.0000 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 -0.01 -0.07 0.15 0.00 0.01 0.11 2 1 0.11 -0.01 0.00 -0.03 -0.34 0.29 -0.01 -0.08 0.16 3 6 0.15 -0.21 0.06 0.06 0.03 -0.07 0.09 -0.01 -0.06 4 1 0.12 -0.18 -0.03 -0.02 -0.04 -0.16 -0.04 -0.08 -0.27 5 1 0.20 -0.27 0.07 0.26 0.14 -0.12 0.35 -0.07 -0.07 6 6 0.19 0.17 -0.06 -0.05 0.04 -0.06 -0.09 0.00 -0.06 7 1 0.25 0.23 -0.07 -0.22 0.19 -0.11 -0.36 0.00 -0.07 8 1 0.16 0.15 0.03 0.01 -0.04 -0.16 0.03 -0.09 -0.27 9 6 -0.12 0.01 0.00 -0.01 -0.07 0.15 0.00 -0.01 -0.11 10 1 -0.11 0.01 0.00 -0.03 -0.34 0.29 0.01 0.08 -0.16 11 6 -0.15 0.21 -0.06 0.06 0.03 -0.07 -0.09 0.01 0.06 12 1 -0.12 0.18 0.03 -0.02 -0.04 -0.16 0.04 0.08 0.27 13 1 -0.20 0.27 -0.07 0.26 0.14 -0.12 -0.35 0.07 0.07 14 6 -0.19 -0.17 0.06 -0.05 0.04 -0.06 0.09 0.00 0.06 15 1 -0.25 -0.23 0.07 -0.22 0.19 -0.11 0.36 0.00 0.07 16 1 -0.16 -0.15 -0.03 0.01 -0.04 -0.16 -0.03 0.09 0.27 7 8 9 AU AG AU Frequencies -- 528.1599 574.8496 876.2288 Red. masses -- 1.5773 2.6391 1.6034 Frc consts -- 0.2592 0.5138 0.7253 IR Inten -- 1.2902 0.0000 171.7757 Raman Activ -- 0.0000 36.2258 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 0.22 -0.01 0.01 0.15 -0.03 2 1 -0.03 -0.35 0.10 0.05 0.56 -0.20 -0.03 -0.30 0.22 3 6 -0.06 0.05 0.00 0.04 -0.06 0.09 0.02 -0.04 0.00 4 1 0.04 0.03 0.24 -0.01 -0.06 -0.01 -0.06 -0.34 0.16 5 1 -0.25 0.21 -0.03 0.10 -0.11 0.10 -0.02 0.14 -0.05 6 6 0.07 0.04 -0.01 -0.05 -0.05 0.09 -0.03 -0.04 0.00 7 1 0.29 0.16 -0.03 -0.12 -0.09 0.10 0.04 0.13 -0.05 8 1 -0.03 0.03 0.24 0.00 -0.06 -0.01 0.00 -0.35 0.16 9 6 -0.01 -0.10 -0.03 -0.02 -0.22 0.01 0.01 0.15 -0.03 10 1 -0.03 -0.35 0.10 -0.05 -0.56 0.20 -0.03 -0.30 0.22 11 6 -0.06 0.05 0.00 -0.04 0.06 -0.09 0.02 -0.04 0.00 12 1 0.04 0.03 0.24 0.01 0.06 0.01 -0.06 -0.34 0.16 13 1 -0.25 0.21 -0.03 -0.10 0.11 -0.10 -0.02 0.14 -0.05 14 6 0.07 0.04 -0.01 0.05 0.05 -0.09 -0.03 -0.04 0.00 15 1 0.29 0.16 -0.03 0.12 0.09 -0.10 0.04 0.13 -0.05 16 1 -0.03 0.03 0.24 0.00 0.06 0.01 0.00 -0.35 0.16 10 11 12 AG AU AG Frequencies -- 876.6373 905.4403 909.7316 Red. masses -- 1.3911 1.1817 1.1449 Frc consts -- 0.6299 0.5708 0.5583 IR Inten -- 0.0000 30.1905 0.0000 Raman Activ -- 9.7658 0.0000 0.7398 Depolar (P) -- 0.7219 0.0000 0.7500 Depolar (U) -- 0.8385 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.06 -0.06 0.01 0.00 0.02 0.00 0.00 2 1 0.04 0.39 -0.21 -0.11 0.01 0.00 -0.06 0.01 0.00 3 6 -0.03 0.01 0.02 0.04 -0.02 0.02 0.02 -0.03 -0.04 4 1 0.01 0.29 -0.19 -0.06 -0.39 0.22 0.09 -0.18 0.28 5 1 0.04 -0.14 0.05 -0.04 -0.17 0.07 -0.17 0.29 -0.11 6 6 0.04 0.01 0.02 0.04 0.02 -0.02 0.03 0.02 0.04 7 1 -0.07 -0.13 0.05 -0.01 0.17 -0.07 -0.22 -0.26 0.11 8 1 0.04 0.28 -0.19 0.02 0.40 -0.22 0.12 0.16 -0.28 9 6 0.01 0.10 -0.06 -0.06 0.01 0.00 -0.02 0.00 0.00 10 1 -0.04 -0.39 0.21 -0.11 0.01 0.00 0.06 -0.01 0.00 11 6 0.03 -0.01 -0.02 0.04 -0.02 0.02 -0.02 0.03 0.04 12 1 -0.01 -0.29 0.19 -0.06 -0.39 0.22 -0.09 0.18 -0.28 13 1 -0.04 0.14 -0.05 -0.04 -0.17 0.07 0.17 -0.29 0.11 14 6 -0.04 -0.01 -0.02 0.04 0.02 -0.02 -0.03 -0.02 -0.04 15 1 0.07 0.13 -0.05 -0.01 0.17 -0.07 0.22 0.26 -0.11 16 1 -0.04 -0.28 0.19 0.02 0.40 -0.22 -0.12 -0.16 0.28 13 14 15 AU AG AU Frequencies -- 1019.1870 1087.2145 1097.1868 Red. masses -- 1.2974 1.9473 1.2733 Frc consts -- 0.7940 1.3562 0.9031 IR Inten -- 3.4756 0.0000 38.4036 Raman Activ -- 0.0000 36.4578 0.0000 Depolar (P) -- 0.0000 0.1281 0.0000 Depolar (U) -- 0.0000 0.2272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.10 -0.01 0.00 -0.04 0.04 2 1 0.20 -0.02 0.00 -0.03 -0.30 0.22 0.04 0.40 -0.21 3 6 -0.01 0.01 0.08 -0.13 -0.01 0.02 0.06 -0.02 -0.02 4 1 -0.15 0.00 -0.22 -0.21 0.13 -0.30 0.13 -0.10 0.22 5 1 0.27 -0.25 0.12 0.09 0.01 -0.02 -0.06 0.24 -0.08 6 6 -0.01 -0.01 -0.08 0.12 -0.04 0.02 -0.06 0.00 -0.02 7 1 0.31 0.19 -0.12 -0.09 0.03 -0.02 0.10 0.23 -0.08 8 1 -0.15 0.03 0.23 0.23 0.09 -0.30 -0.15 -0.08 0.22 9 6 -0.02 0.00 0.00 -0.01 -0.10 0.01 0.00 -0.04 0.04 10 1 0.20 -0.02 0.00 0.03 0.30 -0.22 0.04 0.40 -0.21 11 6 -0.01 0.01 0.08 0.13 0.01 -0.02 0.06 -0.02 -0.02 12 1 -0.15 0.00 -0.22 0.21 -0.13 0.30 0.13 -0.10 0.22 13 1 0.27 -0.25 0.12 -0.09 -0.01 0.02 -0.06 0.24 -0.08 14 6 -0.01 -0.01 -0.08 -0.12 0.04 -0.02 -0.06 0.00 -0.02 15 1 0.31 0.19 -0.12 0.09 -0.03 0.02 0.10 0.23 -0.08 16 1 -0.15 0.03 0.23 -0.23 -0.09 0.30 -0.15 -0.08 0.22 16 17 18 AG AU AU Frequencies -- 1107.5366 1135.3864 1137.4382 Red. masses -- 1.0523 1.7030 1.0263 Frc consts -- 0.7605 1.2934 0.7823 IR Inten -- 0.0000 4.2795 2.7754 Raman Activ -- 3.5642 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 2 1 -0.26 0.02 0.00 -0.03 -0.31 0.09 -0.16 0.01 0.00 3 6 0.01 -0.02 -0.03 0.11 -0.02 0.02 0.01 -0.02 0.01 4 1 0.19 0.25 0.07 0.29 0.29 0.06 0.15 0.23 0.03 5 1 -0.27 -0.20 0.05 -0.02 -0.03 0.04 -0.21 -0.32 0.12 6 6 0.01 0.01 0.03 -0.11 0.00 0.02 0.01 0.01 -0.01 7 1 -0.23 0.24 -0.05 0.02 -0.04 0.05 -0.15 0.36 -0.12 8 1 0.14 -0.28 -0.07 -0.23 0.35 0.06 0.10 -0.25 -0.03 9 6 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 10 1 0.26 -0.02 0.00 -0.03 -0.31 0.09 -0.16 0.01 0.00 11 6 -0.01 0.02 0.03 0.11 -0.02 0.02 0.01 -0.02 0.01 12 1 -0.19 -0.25 -0.07 0.29 0.29 0.06 0.15 0.23 0.03 13 1 0.27 0.20 -0.05 -0.02 -0.03 0.04 -0.21 -0.32 0.12 14 6 -0.01 -0.01 -0.03 -0.11 0.00 0.02 0.01 0.01 -0.01 15 1 0.23 -0.24 0.05 0.02 -0.04 0.05 -0.15 0.36 -0.12 16 1 -0.14 0.28 0.07 -0.23 0.35 0.06 0.10 -0.25 -0.03 19 20 21 AG AG AG Frequencies -- 1165.0382 1222.0420 1247.5560 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0055 1.0302 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9721 12.6600 7.7116 Depolar (P) -- 0.6649 0.0868 0.7500 Depolar (U) -- 0.7987 0.1597 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 0.00 -0.01 -0.04 -0.02 0.00 0.00 2 1 0.02 0.19 -0.07 -0.03 -0.27 0.11 0.01 0.00 0.00 3 6 -0.05 0.03 -0.02 0.03 0.03 0.03 -0.02 -0.06 0.03 4 1 -0.23 -0.38 0.05 0.02 0.03 0.00 0.10 0.32 -0.13 5 1 -0.02 -0.16 0.03 -0.01 -0.42 0.17 0.08 0.32 -0.09 6 6 0.06 0.02 -0.02 -0.02 0.04 0.03 -0.01 0.06 -0.03 7 1 -0.01 -0.16 0.03 -0.07 -0.41 0.17 0.02 -0.33 0.09 8 1 0.16 -0.41 0.04 -0.02 0.04 0.00 0.03 -0.33 0.13 9 6 0.00 0.02 -0.05 0.00 0.01 0.04 0.02 0.00 0.00 10 1 -0.02 -0.19 0.07 0.03 0.27 -0.11 -0.01 0.00 0.00 11 6 0.05 -0.03 0.02 -0.03 -0.03 -0.03 0.02 0.06 -0.03 12 1 0.23 0.38 -0.05 -0.02 -0.03 0.00 -0.10 -0.32 0.13 13 1 0.02 0.16 -0.03 0.01 0.42 -0.17 -0.08 -0.32 0.09 14 6 -0.06 -0.02 0.02 0.02 -0.04 -0.03 0.01 -0.06 0.03 15 1 0.01 0.16 -0.03 0.07 0.41 -0.17 -0.02 0.33 -0.09 16 1 -0.16 0.41 -0.04 0.02 -0.04 0.00 -0.03 0.33 -0.13 22 23 24 AU AU AG Frequencies -- 1267.3501 1367.8929 1391.5088 Red. masses -- 1.3419 1.4591 1.8713 Frc consts -- 1.2699 1.6086 2.1348 IR Inten -- 6.2270 2.9308 0.0000 Raman Activ -- 0.0000 0.0000 23.8938 Depolar (P) -- 0.0000 0.0000 0.2111 Depolar (U) -- 0.0000 0.0000 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.10 -0.01 0.00 0.01 0.08 0.13 2 1 0.00 0.02 -0.01 0.52 -0.05 0.00 0.01 0.04 0.17 3 6 -0.05 -0.06 0.03 -0.05 0.01 -0.06 -0.01 -0.03 -0.08 4 1 -0.01 0.22 -0.16 -0.10 -0.13 0.00 0.11 0.12 0.04 5 1 0.11 0.38 -0.11 -0.21 -0.18 0.00 -0.40 -0.16 0.00 6 6 0.04 -0.07 0.03 -0.05 0.00 0.06 0.00 -0.04 -0.08 7 1 -0.04 0.39 -0.11 -0.17 0.21 0.00 0.37 -0.23 -0.01 8 1 0.05 0.21 -0.16 -0.07 0.15 0.00 -0.09 0.14 0.05 9 6 0.00 0.03 -0.02 0.10 -0.01 0.00 -0.01 -0.08 -0.13 10 1 0.00 0.02 -0.01 0.52 -0.05 0.00 -0.01 -0.04 -0.17 11 6 -0.05 -0.06 0.03 -0.05 0.01 -0.06 0.01 0.03 0.08 12 1 -0.01 0.22 -0.16 -0.10 -0.13 0.00 -0.11 -0.12 -0.04 13 1 0.11 0.38 -0.11 -0.21 -0.18 0.00 0.40 0.16 0.00 14 6 0.04 -0.07 0.03 -0.05 0.00 0.06 0.00 0.04 0.08 15 1 -0.04 0.39 -0.11 -0.17 0.21 0.00 -0.37 0.23 0.01 16 1 0.05 0.21 -0.16 -0.07 0.15 0.00 0.09 -0.14 -0.05 25 26 27 AG AU AU Frequencies -- 1411.9270 1414.4066 1575.2974 Red. masses -- 1.3653 1.9615 1.4008 Frc consts -- 1.6037 2.3120 2.0482 IR Inten -- 0.0000 1.1684 4.9049 Raman Activ -- 26.0891 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 0.01 0.09 0.14 0.12 -0.01 0.00 2 1 -0.61 0.06 0.00 0.00 0.05 0.17 -0.50 0.05 0.00 3 6 0.05 0.03 0.05 -0.03 -0.05 -0.07 -0.01 0.03 0.02 4 1 0.03 -0.04 0.06 0.11 0.20 -0.02 -0.20 -0.13 -0.20 5 1 0.20 0.06 0.03 -0.39 -0.09 -0.03 -0.14 0.02 0.03 6 6 0.04 -0.04 -0.05 0.02 -0.06 -0.07 -0.02 -0.02 -0.02 7 1 0.19 -0.10 -0.03 0.37 -0.16 -0.03 -0.14 0.01 -0.03 8 1 0.03 0.03 -0.06 -0.07 0.22 -0.02 -0.17 0.16 0.20 9 6 0.07 -0.01 0.00 0.01 0.09 0.14 0.12 -0.01 0.00 10 1 0.61 -0.06 0.00 0.00 0.05 0.17 -0.50 0.05 0.00 11 6 -0.05 -0.03 -0.05 -0.03 -0.05 -0.07 -0.01 0.03 0.02 12 1 -0.03 0.04 -0.06 0.11 0.20 -0.02 -0.20 -0.13 -0.20 13 1 -0.20 -0.06 -0.03 -0.39 -0.09 -0.03 -0.14 0.02 0.03 14 6 -0.04 0.04 0.05 0.02 -0.06 -0.07 -0.02 -0.02 -0.02 15 1 -0.19 0.10 0.03 0.37 -0.16 -0.03 -0.14 0.01 -0.03 16 1 -0.03 -0.03 0.06 -0.07 0.22 -0.02 -0.17 0.16 0.20 28 29 30 AG AU AU Frequencies -- 1606.0395 1677.7803 1679.5383 Red. masses -- 1.2442 1.4321 1.2232 Frc consts -- 1.8908 2.3751 2.0329 IR Inten -- 0.0000 0.1998 11.5175 Raman Activ -- 18.3003 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.00 -0.09 0.01 0.00 0.00 0.03 0.01 2 1 0.30 -0.03 0.00 0.21 -0.02 0.00 0.00 0.01 0.03 3 6 0.00 0.00 -0.02 0.07 -0.01 0.03 -0.06 -0.01 -0.03 4 1 0.20 0.09 0.28 -0.08 -0.02 -0.29 0.16 0.09 0.31 5 1 0.25 -0.11 -0.01 -0.33 0.14 0.02 0.32 -0.11 -0.04 6 6 0.00 0.00 0.02 0.07 0.00 -0.03 0.06 -0.02 -0.03 7 1 0.26 0.06 0.00 -0.35 -0.08 -0.02 -0.33 -0.05 -0.04 8 1 0.18 -0.12 -0.28 -0.08 0.03 0.29 -0.14 0.12 0.31 9 6 0.10 -0.01 0.00 -0.09 0.01 0.00 0.00 0.03 0.01 10 1 -0.30 0.03 0.00 0.21 -0.02 0.00 0.00 0.01 0.03 11 6 0.00 0.00 0.02 0.07 -0.01 0.03 -0.06 -0.01 -0.03 12 1 -0.20 -0.09 -0.28 -0.08 -0.02 -0.29 0.16 0.09 0.31 13 1 -0.25 0.11 0.01 -0.33 0.14 0.02 0.32 -0.11 -0.04 14 6 0.00 0.00 -0.02 0.07 0.00 -0.03 0.06 -0.02 -0.03 15 1 -0.26 -0.06 0.00 -0.35 -0.08 -0.02 -0.33 -0.05 -0.04 16 1 -0.18 0.12 0.28 -0.08 0.03 0.29 -0.14 0.12 0.31 31 32 33 AG AG AU Frequencies -- 1680.7796 1732.0584 3299.1242 Red. masses -- 1.2185 2.5166 1.0604 Frc consts -- 2.0282 4.4483 6.8003 IR Inten -- 0.0000 0.0000 19.0173 Raman Activ -- 18.7774 3.3222 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.20 0.02 0.00 0.00 -0.01 -0.02 2 1 0.00 -0.02 -0.03 0.34 -0.03 0.00 0.01 0.13 0.25 3 6 0.06 0.01 0.03 0.12 0.01 0.03 -0.03 0.01 -0.01 4 1 -0.16 -0.08 -0.32 -0.03 -0.05 -0.22 0.31 -0.16 -0.15 5 1 -0.31 0.11 0.04 -0.31 0.07 0.06 0.02 0.07 0.25 6 6 -0.05 0.02 0.03 0.11 -0.04 -0.03 0.03 0.00 -0.01 7 1 0.33 0.05 0.04 -0.32 -0.01 -0.06 0.00 0.08 0.25 8 1 0.14 -0.11 -0.32 -0.01 0.05 0.22 -0.33 -0.10 -0.15 9 6 0.00 0.02 0.02 0.20 -0.02 0.00 0.00 -0.01 -0.02 10 1 0.00 0.02 0.03 -0.34 0.03 0.00 0.01 0.13 0.25 11 6 -0.06 -0.01 -0.03 -0.12 -0.01 -0.03 -0.03 0.01 -0.01 12 1 0.16 0.08 0.32 0.03 0.05 0.22 0.31 -0.16 -0.15 13 1 0.31 -0.11 -0.04 0.31 -0.07 -0.06 0.02 0.07 0.25 14 6 0.05 -0.02 -0.03 -0.11 0.04 0.03 0.03 0.00 -0.01 15 1 -0.33 -0.05 -0.04 0.32 0.01 0.06 0.00 0.08 0.25 16 1 -0.14 0.11 0.32 0.01 -0.05 -0.22 -0.33 -0.10 -0.15 34 35 36 AG AG AU Frequencies -- 3299.6077 3303.9320 3305.9766 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8392 6.8071 IR Inten -- 0.0000 0.0000 42.1882 Raman Activ -- 48.6686 149.0786 0.0000 Depolar (P) -- 0.7498 0.2688 0.0000 Depolar (U) -- 0.8570 0.4237 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.02 -0.18 -0.34 0.00 0.00 0.00 3 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.03 0.00 0.02 4 1 0.30 -0.16 -0.15 -0.28 0.15 0.14 -0.30 0.16 0.15 5 1 0.02 0.09 0.31 -0.02 -0.07 -0.22 -0.03 -0.09 -0.33 6 6 -0.03 0.00 0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 7 1 0.00 -0.09 -0.31 0.00 -0.07 -0.22 0.00 0.10 0.33 8 1 0.33 0.10 0.15 0.30 0.09 0.14 -0.32 -0.10 -0.15 9 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.18 0.34 0.00 0.00 0.00 11 6 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.00 0.02 12 1 -0.30 0.16 0.15 0.28 -0.15 -0.14 -0.30 0.16 0.15 13 1 -0.02 -0.09 -0.31 0.02 0.07 0.22 -0.03 -0.09 -0.33 14 6 0.03 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 15 1 0.00 0.09 0.31 0.00 0.07 0.22 0.00 0.10 0.33 16 1 -0.33 -0.10 -0.15 -0.30 -0.09 -0.14 -0.32 -0.10 -0.15 37 38 39 AU AG AU Frequencies -- 3316.8188 3319.3924 3372.3384 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4685 IR Inten -- 26.5755 0.0000 6.2801 Raman Activ -- 0.0000 320.0975 0.0000 Depolar (P) -- 0.0000 0.1415 0.0000 Depolar (U) -- 0.0000 0.2479 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 0.00 -0.02 -0.04 0.00 0.00 0.00 2 1 0.03 0.30 0.55 0.03 0.27 0.49 0.00 0.00 0.00 3 6 0.01 0.00 0.02 0.01 0.00 0.02 0.02 -0.02 -0.04 4 1 -0.07 0.03 0.04 -0.12 0.06 0.06 -0.28 0.14 0.13 5 1 -0.02 -0.06 -0.21 -0.02 -0.07 -0.26 0.04 0.10 0.35 6 6 -0.01 0.00 0.02 -0.01 0.00 0.02 0.02 0.02 0.04 7 1 0.00 -0.06 -0.21 0.01 -0.08 -0.26 0.02 -0.10 -0.35 8 1 0.07 0.02 0.04 0.12 0.04 0.06 -0.30 -0.09 -0.13 9 6 0.00 -0.03 -0.05 0.00 0.02 0.04 0.00 0.00 0.00 10 1 0.03 0.30 0.55 -0.03 -0.27 -0.49 0.00 0.00 0.00 11 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.02 -0.04 12 1 -0.07 0.03 0.04 0.12 -0.06 -0.06 -0.28 0.14 0.13 13 1 -0.02 -0.06 -0.21 0.02 0.07 0.26 0.04 0.10 0.35 14 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.02 0.02 0.04 15 1 0.00 -0.06 -0.21 -0.01 0.08 0.26 0.02 -0.10 -0.35 16 1 0.07 0.02 0.04 -0.12 -0.04 -0.06 -0.30 -0.09 -0.13 40 41 42 AG AG AU Frequencies -- 3377.9656 3378.3443 3382.8571 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4930 7.4883 7.4988 IR Inten -- 0.0000 0.0000 43.3243 Raman Activ -- 124.2984 93.8550 0.0000 Depolar (P) -- 0.6441 0.7475 0.0000 Depolar (U) -- 0.7835 0.8555 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 2 1 0.01 0.08 0.15 0.00 -0.01 -0.02 -0.01 -0.08 -0.15 3 6 0.02 -0.02 -0.03 -0.02 0.02 0.05 -0.02 0.02 0.04 4 1 -0.23 0.12 0.11 0.30 -0.15 -0.14 0.26 -0.13 -0.12 5 1 0.03 0.08 0.29 -0.04 -0.11 -0.41 -0.04 -0.10 -0.36 6 6 -0.03 -0.02 -0.04 -0.02 -0.01 -0.03 0.02 0.01 0.04 7 1 -0.02 0.11 0.38 -0.01 0.09 0.31 0.02 -0.10 -0.35 8 1 0.33 0.09 0.14 0.25 0.07 0.10 -0.28 -0.08 -0.12 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 10 1 -0.01 -0.08 -0.15 0.00 0.01 0.02 -0.01 -0.08 -0.15 11 6 -0.02 0.02 0.03 0.02 -0.02 -0.05 -0.02 0.02 0.04 12 1 0.23 -0.12 -0.11 -0.30 0.15 0.14 0.26 -0.13 -0.12 13 1 -0.03 -0.08 -0.29 0.04 0.11 0.41 -0.04 -0.10 -0.36 14 6 0.03 0.02 0.04 0.02 0.01 0.03 0.02 0.01 0.04 15 1 0.02 -0.11 -0.38 0.01 -0.09 -0.31 0.02 -0.10 -0.35 16 1 -0.33 -0.09 -0.14 -0.25 -0.07 -0.10 -0.28 -0.08 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10798 447.43487 730.23141 X 0.09504 0.99533 0.01662 Y 0.98666 -0.09640 0.13115 Z -0.13214 -0.00393 0.99122 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19358 0.11861 Rotational constants (GHZ): 4.59096 4.03353 2.47146 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.4 (Joules/Mol) 95.77305 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.35 569.75 603.19 607.14 715.04 (Kelvin) 759.90 827.08 1260.70 1261.28 1302.72 1308.90 1466.38 1564.26 1578.61 1593.50 1633.57 1636.52 1676.23 1758.24 1794.95 1823.43 1968.09 2002.07 2031.45 2035.01 2266.50 2310.73 2413.95 2416.48 2418.26 2492.04 4746.70 4747.39 4753.62 4756.56 4772.16 4775.86 4852.04 4860.13 4860.68 4867.17 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812521D-57 -57.090165 -131.454964 Total V=0 0.129386D+14 13.111886 30.191233 Vib (Bot) 0.216690D-69 -69.664160 -160.407657 Vib (Bot) 1 0.948487D+00 -0.022969 -0.052887 Vib (Bot) 2 0.451406D+00 -0.345433 -0.795389 Vib (Bot) 3 0.419072D+00 -0.377711 -0.869711 Vib (Bot) 4 0.415468D+00 -0.381462 -0.878349 Vib (Bot) 5 0.331588D+00 -0.479401 -1.103861 Vib (Bot) 6 0.303323D+00 -0.518095 -1.192958 Vib (Bot) 7 0.266448D+00 -0.574388 -1.322577 Vib (V=0) 0.345057D+01 0.537891 1.238540 Vib (V=0) 1 0.157221D+01 0.196510 0.452480 Vib (V=0) 2 0.117362D+01 0.069528 0.160095 Vib (V=0) 3 0.115240D+01 0.061602 0.141844 Vib (V=0) 4 0.115009D+01 0.060731 0.139838 Vib (V=0) 5 0.109996D+01 0.041377 0.095273 Vib (V=0) 6 0.108481D+01 0.035354 0.081406 Vib (V=0) 7 0.106656D+01 0.027987 0.064442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128291D+06 5.108198 11.762059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032276 -0.000054264 0.000026650 2 1 -0.000002887 -0.000011057 0.000002009 3 6 -0.000090417 -0.000032727 -0.000035406 4 1 0.000012115 0.000018988 -0.000002317 5 1 0.000043516 0.000041180 -0.000012103 6 6 0.000020184 0.000018508 -0.000109398 7 1 -0.000008570 0.000004049 0.000016519 8 1 0.000004715 -0.000020303 0.000012140 9 6 0.000032276 0.000054264 -0.000026650 10 1 0.000002887 0.000011057 -0.000002009 11 6 0.000090417 0.000032727 0.000035406 12 1 -0.000012115 -0.000018988 0.000002317 13 1 -0.000043516 -0.000041180 0.000012103 14 6 -0.000020184 -0.000018508 0.000109398 15 1 0.000008570 -0.000004049 -0.000016519 16 1 -0.000004715 0.000020303 -0.000012140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109398 RMS 0.000037217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054774 RMS 0.000018684 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 --- -0.06320 0.00778 0.01053 0.01228 0.01377 Eigenvalues --- 0.02002 0.02159 0.02475 0.02700 0.03140 Eigenvalues --- 0.03673 0.03917 0.04274 0.04885 0.04963 Eigenvalues --- 0.06529 0.06825 0.07699 0.07792 0.08850 Eigenvalues --- 0.09281 0.11329 0.11867 0.13035 0.13738 Eigenvalues --- 0.14470 0.16330 0.17578 0.30105 0.32423 Eigenvalues --- 0.36617 0.37738 0.38690 0.38958 0.39201 Eigenvalues --- 0.39331 0.39369 0.39488 0.39762 0.45062 Eigenvalues --- 0.51619 0.54532 Eigenvectors required to have negative eigenvalues: R6 R10 A24 D5 D2 1 -0.51194 0.43994 -0.16629 -0.16184 -0.15715 A14 D7 R2 R3 R15 1 -0.15570 -0.14798 0.14562 -0.14340 0.14334 Angle between quadratic step and forces= 53.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032748 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.81D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R3 2.62531 0.00004 0.00000 0.00002 0.00002 2.62534 R4 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R5 2.03002 -0.00003 0.00000 0.00000 0.00000 2.03002 R6 3.81774 -0.00003 0.00000 0.00032 0.00032 3.81806 R7 4.51936 0.00004 0.00000 0.00134 0.00134 4.52070 R8 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 3.81774 -0.00003 0.00000 0.00032 0.00032 3.81806 R11 4.51936 0.00003 0.00000 0.00134 0.00134 4.52070 R12 4.52021 0.00000 0.00000 0.00049 0.00049 4.52070 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R15 2.62531 0.00004 0.00000 0.00002 0.00002 2.62534 R16 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R17 2.03002 -0.00003 0.00000 0.00000 0.00000 2.03002 R18 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06279 -0.00001 0.00000 0.00004 0.00004 2.06283 A2 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A3 2.10316 0.00002 0.00000 -0.00002 -0.00002 2.10314 A4 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A5 2.07514 -0.00005 0.00000 -0.00040 -0.00040 2.07474 A6 1.77802 -0.00004 0.00000 -0.00040 -0.00040 1.77762 A7 1.98630 0.00003 0.00000 0.00021 0.00021 1.98651 A8 1.75513 0.00002 0.00000 0.00016 0.00016 1.75528 A9 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A10 2.07695 0.00001 0.00000 0.00012 0.00012 2.07707 A11 1.77788 -0.00001 0.00000 -0.00025 -0.00025 1.77762 A12 1.57993 -0.00002 0.00000 -0.00040 -0.00040 1.57954 A13 1.98636 0.00000 0.00000 0.00015 0.00015 1.98651 A14 2.14092 0.00001 0.00000 0.00000 0.00000 2.14092 A15 1.75566 -0.00003 0.00000 -0.00038 -0.00038 1.75528 A16 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49297 A17 2.06279 -0.00001 0.00000 0.00004 0.00004 2.06283 A18 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A19 2.10316 0.00002 0.00000 -0.00002 -0.00002 2.10314 A20 1.77802 -0.00003 0.00000 -0.00040 -0.00040 1.77762 A21 1.75513 0.00001 0.00000 0.00016 0.00016 1.75528 A22 1.57999 -0.00002 0.00000 -0.00045 -0.00045 1.57954 A23 1.49271 0.00001 0.00000 0.00027 0.00027 1.49297 A24 2.14033 0.00004 0.00000 0.00059 0.00059 2.14092 A25 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A26 2.07514 -0.00005 0.00000 -0.00040 -0.00040 2.07474 A27 1.98630 0.00003 0.00000 0.00021 0.00021 1.98651 A28 1.77788 0.00000 0.00000 -0.00025 -0.00025 1.77762 A29 1.68302 0.00002 0.00000 0.00014 0.00014 1.68316 A30 1.75566 -0.00003 0.00000 -0.00038 -0.00038 1.75528 A31 1.57993 -0.00001 0.00000 -0.00039 -0.00040 1.57954 A32 2.14092 0.00000 0.00000 0.00000 0.00000 2.14092 A33 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49297 A34 2.07473 -0.00001 0.00000 0.00001 0.00001 2.07474 A35 2.07695 0.00001 0.00000 0.00012 0.00012 2.07707 A36 1.98636 0.00000 0.00000 0.00015 0.00015 1.98651 D1 0.31512 0.00001 0.00000 0.00044 0.00044 0.31556 D2 2.87087 -0.00001 0.00000 0.00017 0.00017 2.87103 D3 -1.59276 0.00001 0.00000 0.00052 0.00052 -1.59224 D4 3.10215 0.00002 0.00000 0.00054 0.00054 3.10268 D5 -0.62529 0.00000 0.00000 0.00026 0.00026 -0.62503 D6 1.19426 0.00002 0.00000 0.00061 0.00061 1.19487 D7 -2.87046 0.00000 0.00000 -0.00058 -0.00058 -2.87103 D8 -0.31555 0.00001 0.00000 -0.00001 -0.00001 -0.31556 D9 1.59283 -0.00002 0.00000 -0.00059 -0.00059 1.59224 D10 1.17138 0.00000 0.00000 -0.00030 -0.00030 1.17108 D11 0.62571 -0.00001 0.00000 -0.00068 -0.00068 0.62503 D12 -3.10257 0.00000 0.00000 -0.00011 -0.00011 -3.10268 D13 -1.19418 -0.00003 0.00000 -0.00069 -0.00069 -1.19487 D14 -1.61563 -0.00002 0.00000 -0.00040 -0.00040 -1.61604 D15 -0.95921 0.00000 0.00000 -0.00029 -0.00029 -0.95950 D16 1.15869 0.00000 0.00000 -0.00030 -0.00030 1.15839 D17 -3.10435 0.00000 0.00000 -0.00019 -0.00019 -3.10453 D18 -3.10434 0.00000 0.00000 -0.00020 -0.00020 -3.10453 D19 -0.98643 0.00000 0.00000 -0.00021 -0.00021 -0.98664 D20 1.03371 0.00000 0.00000 -0.00010 -0.00010 1.03362 D21 0.95921 -0.00001 0.00000 0.00029 0.00029 0.95950 D22 3.10434 -0.00001 0.00000 0.00020 0.00020 3.10453 D23 3.10435 -0.00001 0.00000 0.00019 0.00019 3.10453 D24 -1.03371 0.00000 0.00000 0.00010 0.00010 -1.03362 D25 1.59276 0.00000 0.00000 -0.00052 -0.00052 1.59224 D26 1.17147 0.00000 0.00000 -0.00039 -0.00039 1.17108 D27 -0.31512 -0.00001 0.00000 -0.00044 -0.00044 -0.31556 D28 -2.87087 0.00001 0.00000 -0.00017 -0.00017 -2.87103 D29 -1.19426 -0.00001 0.00000 -0.00061 -0.00061 -1.19487 D30 -1.61555 -0.00001 0.00000 -0.00048 -0.00048 -1.61604 D31 -3.10215 -0.00002 0.00000 -0.00054 -0.00054 -3.10268 D32 0.62529 0.00000 0.00000 -0.00026 -0.00026 0.62503 D33 -1.59283 0.00002 0.00000 0.00059 0.00059 -1.59224 D34 -1.17138 0.00000 0.00000 0.00030 0.00030 -1.17108 D35 2.87046 0.00001 0.00000 0.00058 0.00058 2.87103 D36 0.31555 -0.00001 0.00000 0.00001 0.00001 0.31556 D37 1.19418 0.00003 0.00000 0.00069 0.00069 1.19487 D38 1.61563 0.00001 0.00000 0.00040 0.00040 1.61604 D39 -0.62571 0.00002 0.00000 0.00068 0.00068 -0.62503 D40 3.10257 0.00000 0.00000 0.00011 0.00011 3.10268 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.993555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0203 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3915 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R11 R(6,13) 2.3915 -DE/DX = 0.0 ! ! R12 R(7,11) 2.392 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1889 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.191 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5023 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.008 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8967 -DE/DX = -0.0001 ! ! A6 A(1,3,14) 101.8732 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8066 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5613 -DE/DX = 0.0 ! ! A9 A(1,6,7) 118.8735 -DE/DX = 0.0 ! ! A10 A(1,6,8) 119.0005 -DE/DX = 0.0 ! ! A11 A(1,6,11) 101.8648 -DE/DX = 0.0 ! ! A12 A(1,6,13) 90.5234 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8102 -DE/DX = 0.0 ! ! A14 A(7,6,13) 122.6654 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5921 -DE/DX = 0.0 ! ! A16 A(8,6,13) 85.5445 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1889 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.191 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5023 -DE/DX = 0.0 ! ! A20 A(6,11,9) 101.8732 -DE/DX = 0.0 ! ! A21 A(6,11,12) 100.5613 -DE/DX = 0.0 ! ! A22 A(7,11,9) 90.5266 -DE/DX = 0.0 ! ! A23 A(7,11,12) 85.5259 -DE/DX = 0.0 ! ! A24 A(7,11,13) 122.6318 -DE/DX = 0.0 ! ! A25 A(9,11,12) 119.008 -DE/DX = 0.0 ! ! A26 A(9,11,13) 118.8967 -DE/DX = -0.0001 ! ! A27 A(12,11,13) 113.8066 -DE/DX = 0.0 ! ! A28 A(3,14,9) 101.8648 -DE/DX = 0.0 ! ! A29 A(3,14,15) 96.4301 -DE/DX = 0.0 ! ! A30 A(3,14,16) 100.5921 -DE/DX = 0.0 ! ! A31 A(5,14,9) 90.5234 -DE/DX = 0.0 ! ! A32 A(5,14,15) 122.6654 -DE/DX = 0.0 ! ! A33 A(5,14,16) 85.5445 -DE/DX = 0.0 ! ! A34 A(9,14,15) 118.8735 -DE/DX = 0.0 ! ! A35 A(9,14,16) 119.0005 -DE/DX = 0.0 ! ! A36 A(15,14,16) 113.8102 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0551 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4887 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2586 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7399 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8265 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4262 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4651 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0798 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2626 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 67.1153 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 35.8506 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -177.7642 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4218 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) -92.569 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9589 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) 66.3881 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) -177.8659 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) -177.8655 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -56.5185 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 59.2275 -DE/DX = 0.0 ! ! D21 D(1,6,11,9) 54.9589 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) 177.8655 -DE/DX = 0.0 ! ! D23 D(8,6,11,9) 177.8659 -DE/DX = 0.0 ! ! D24 D(8,6,11,12) -59.2275 -DE/DX = 0.0 ! ! D25 D(10,9,11,6) 91.2586 -DE/DX = 0.0 ! ! D26 D(10,9,11,7) 67.1203 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -18.0551 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -164.4887 -DE/DX = 0.0 ! ! D29 D(14,9,11,6) -68.4262 -DE/DX = 0.0 ! ! D30 D(14,9,11,7) -92.5644 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.7399 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 35.8265 -DE/DX = 0.0 ! ! D33 D(10,9,14,3) -91.2626 -DE/DX = 0.0 ! ! D34 D(10,9,14,5) -67.1153 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 164.4651 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 18.0798 -DE/DX = 0.0 ! ! D37 D(11,9,14,3) 68.4218 -DE/DX = 0.0 ! ! D38 D(11,9,14,5) 92.569 -DE/DX = 0.0 ! ! D39 D(11,9,14,15) -35.8506 -DE/DX = 0.0 ! ! D40 D(11,9,14,16) 177.7642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|AM6913|08-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.1379792012,1.4290194561,0.1081392859|H,0.19 04132784,1.9346115714,1.0563442304|C,-1.1120402197,1.050989271,-0.3657 747785|H,-1.9898105798,1.512464566,0.0517668024|H,-1.2149067016,0.7802 579741,-1.400238004|C,1.289192232,0.8200176089,-0.3754499122|H,1.33005 08073,0.5359376144,-1.4106701582|H,2.2421012725,1.1057705958,0.0345181 405|C,-0.1379792012,-1.4290194561,-0.1081392859|H,-0.1904132784,-1.934 6115714,-1.0563442304|C,1.1120402197,-1.050989271,0.3657747785|H,1.989 8105798,-1.512464566,-0.0517668024|H,1.2149067016,-0.7802579741,1.4002 38004|C,-1.289192232,-0.8200176089,0.3754499122|H,-1.3300508073,-0.535 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 11:26:45 2015.