Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5316. 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 09-Dec-2015 ****************************************** %chk=H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transit ion structures\attempt1_chairopt_321G.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.26839 -0.39401 1.14878 H 0.26297 -1.45349 1.33401 C 1.48088 0.20267 0.83012 H 2.38624 -0.36863 0.76906 H 1.54674 1.25682 0.63569 C -0.93789 0.28742 1.24472 H -1.84838 -0.22064 1.49502 H -0.99289 1.34579 1.07101 C -0.26839 0.39401 -1.14878 H -0.26297 1.45349 -1.33401 C -1.48088 -0.20267 -0.83012 H -2.38624 0.36863 -0.76906 H -1.54674 -1.25682 -0.63569 C 0.93789 -0.28742 -1.24472 H 1.84838 0.22064 -1.49502 H 0.99289 -1.34579 -1.07101 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H7 Dist= 4.45D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and C3 Dist= 4.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.3541 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.3541 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3888 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8567 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8437 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2996 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4289 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1273 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 84.5591 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 111.4879 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4438 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 92.0631 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 79.3978 calculate D2E/DX2 analytically ! ! A11 A(5,3,14) 93.6152 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 78.7038 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.412 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 121.1226 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 92.2878 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 117.4653 calculate D2E/DX2 analytically ! ! A17 A(8,6,11) 93.1153 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.8567 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.8437 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 124.2996 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 84.5591 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 92.0631 calculate D2E/DX2 analytically ! ! A23 A(6,11,13) 93.6152 calculate D2E/DX2 analytically ! ! A24 A(7,11,9) 111.4879 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 79.3978 calculate D2E/DX2 analytically ! ! A26 A(7,11,13) 78.7038 calculate D2E/DX2 analytically ! ! A27 A(9,11,12) 121.4289 calculate D2E/DX2 analytically ! ! A28 A(9,11,13) 121.1273 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 117.4438 calculate D2E/DX2 analytically ! ! A30 A(3,14,9) 92.2878 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 93.1153 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.412 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.1226 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4653 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9648 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.0913 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 90.5044 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 179.9652 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0024 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) -90.9415 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) -89.5284 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 0.004 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 179.9651 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -85.0062 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -179.9632 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) -0.0021 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,11) 95.0266 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 55.7561 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,16) -65.5912 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,9) 177.1359 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 55.7886 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -65.1945 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) 173.4583 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,9) -55.7561 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,12) -177.1359 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,13) 65.1945 calculate D2E/DX2 analytically ! ! D24 D(8,6,11,9) 65.5912 calculate D2E/DX2 analytically ! ! D25 D(8,6,11,12) -55.7886 calculate D2E/DX2 analytically ! ! D26 D(8,6,11,13) -173.4583 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,6) -89.0913 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,7) -90.5044 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 0.002 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 179.9648 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,6) 90.9415 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,7) 89.5284 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,12) -179.9652 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,13) -0.0024 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,3) 85.0062 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -0.004 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -179.9651 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,3) -95.0266 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,15) 179.9632 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,16) 0.0021 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 0.268389 -0.394014 1.148780 2 1 0 0.262965 -1.453491 1.334006 3 6 0 1.480877 0.202671 0.830119 4 1 0 2.386243 -0.368634 0.769058 5 1 0 1.546737 1.256818 0.635691 6 6 0 -0.937887 0.287417 1.244725 7 1 0 -1.848382 -0.220639 1.495023 8 1 0 -0.992888 1.345785 1.071011 9 6 0 -0.268389 0.394014 -1.148780 10 1 0 -0.262965 1.453491 -1.334006 11 6 0 -1.480877 -0.202671 -0.830119 12 1 0 -2.386243 0.368634 -0.769058 13 1 0 -1.546737 -1.256818 -0.635691 14 6 0 0.937887 -0.287417 -1.244725 15 1 0 1.848382 0.220639 -1.495023 16 1 0 0.992888 -1.345785 -1.071011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388419 2.116622 0.000000 4 H 2.151776 2.450385 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455504 3.421476 2.735693 7 H 2.151897 2.450232 3.421294 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 2.487549 3.140038 2.648128 3.362559 2.687647 10 H 3.140038 3.980633 3.047782 3.842046 2.682053 11 C 2.648128 3.047782 3.419456 4.188022 3.666764 12 H 3.362559 3.842046 4.188022 5.068134 4.269722 13 H 2.687647 2.682053 3.666764 4.269722 4.183821 14 C 2.487661 2.909485 2.200000 2.481865 2.508251 15 H 3.140680 3.649611 2.354074 2.400542 2.388430 16 H 2.521555 2.515650 2.500029 2.506416 3.161190 6 7 8 9 10 6 C 0.000000 7 H 1.072274 0.000000 8 H 1.073939 1.834486 0.000000 9 C 2.487661 3.140680 2.521555 0.000000 10 H 2.909485 3.649611 2.515650 1.075560 0.000000 11 C 2.200000 2.354074 2.500029 1.388419 2.116622 12 H 2.481865 2.400542 2.506416 2.151776 2.450385 13 H 2.508251 2.388430 3.161190 2.150043 3.079203 14 C 3.169593 3.908193 3.428976 1.388760 2.116785 15 H 3.908193 4.775056 3.990401 2.151897 2.450232 16 H 3.428976 3.990401 3.971916 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455504 3.421476 2.735693 0.000000 15 H 3.421294 4.298950 3.801074 1.072274 0.000000 16 H 2.735736 3.801175 2.578200 1.073939 1.834486 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 0.268389 -0.394014 1.148780 2 1 0 0.262965 -1.453491 1.334006 3 6 0 1.480877 0.202671 0.830119 4 1 0 2.386243 -0.368634 0.769058 5 1 0 1.546737 1.256818 0.635691 6 6 0 -0.937887 0.287417 1.244725 7 1 0 -1.848382 -0.220639 1.495023 8 1 0 -0.992888 1.345785 1.071011 9 6 0 -0.268389 0.394014 -1.148780 10 1 0 -0.262965 1.453491 -1.334006 11 6 0 -1.480877 -0.202671 -0.830119 12 1 0 -2.386243 0.368634 -0.769058 13 1 0 -1.546737 -1.256818 -0.635691 14 6 0 0.937887 -0.287417 -1.244725 15 1 0 1.848382 0.220639 -1.495023 16 1 0 0.992888 -1.345785 -1.071011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6053688 4.0402729 2.5437170 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 232.5864976075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (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) = -231.558926358 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0014 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= 8.20D-02 1.27D-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= 6.40D-03 2.77D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.10D-04 2.07D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.38D-07 1.72D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.06D-08 2.33D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.05D-10 2.08D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 9.20D-13 1.75D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.51D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-16 Solved reduced A of dimension 172 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) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17703 -11.17679 -11.16437 -11.16414 -11.15320 Alpha occ. eigenvalues -- -11.15268 -1.10325 -1.02446 -0.95385 -0.87131 Alpha occ. eigenvalues -- -0.76081 -0.75985 -0.65212 -0.63778 -0.61547 Alpha occ. eigenvalues -- -0.58229 -0.54280 -0.51630 -0.50393 -0.49739 Alpha occ. eigenvalues -- -0.49226 -0.28864 -0.27143 Alpha virt. eigenvalues -- 0.13286 0.19992 0.26592 0.27184 0.27665 Alpha virt. eigenvalues -- 0.29650 0.33006 0.33608 0.36807 0.37608 Alpha virt. eigenvalues -- 0.38315 0.38567 0.43082 0.52730 0.55488 Alpha virt. eigenvalues -- 0.57420 0.61568 0.88455 0.88898 0.91627 Alpha virt. eigenvalues -- 0.95156 0.95744 1.00650 1.04619 1.05555 Alpha virt. eigenvalues -- 1.06209 1.09070 1.12520 1.14147 1.18837 Alpha virt. eigenvalues -- 1.21978 1.29499 1.30303 1.32690 1.35026 Alpha virt. eigenvalues -- 1.35497 1.37656 1.41881 1.42217 1.42800 Alpha virt. eigenvalues -- 1.48436 1.56127 1.59643 1.64882 1.73582 Alpha virt. eigenvalues -- 1.81304 1.83944 2.12601 2.22528 2.25987 Alpha virt. eigenvalues -- 2.73771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383480 0.405201 0.463691 -0.046175 -0.050274 0.472167 2 H 0.405201 0.452792 -0.039326 -0.001306 0.001837 -0.037902 3 C 0.463691 -0.039326 5.339106 0.391044 0.396789 -0.094560 4 H -0.046175 -0.001306 0.391044 0.451635 -0.020577 0.002391 5 H -0.050274 0.001837 0.396789 -0.020577 0.457475 0.001841 6 C 0.472167 -0.037902 -0.094560 0.002391 0.001841 5.384826 7 H -0.046102 -0.001356 0.002401 -0.000044 0.000007 0.393795 8 H -0.051563 0.001864 0.001707 0.000011 0.001398 0.400417 9 C -0.135554 0.001139 -0.054786 0.000926 -0.001746 -0.083677 10 H 0.001139 0.000007 0.000530 0.000004 0.000639 0.000429 11 C -0.054786 0.000530 -0.010270 0.000019 0.000269 0.041640 12 H 0.000926 0.000004 0.000019 0.000000 0.000000 -0.005833 13 H -0.001746 0.000639 0.000269 0.000000 0.000007 -0.010877 14 C -0.083677 0.000429 0.041640 -0.005833 -0.010877 -0.025262 15 H 0.000135 0.000012 -0.008404 -0.001100 -0.000703 0.000210 16 H -0.004237 0.000567 -0.012408 -0.000187 0.000699 0.000725 7 8 9 10 11 12 1 C -0.046102 -0.051563 -0.135554 0.001139 -0.054786 0.000926 2 H -0.001356 0.001864 0.001139 0.000007 0.000530 0.000004 3 C 0.002401 0.001707 -0.054786 0.000530 -0.010270 0.000019 4 H -0.000044 0.000011 0.000926 0.000004 0.000019 0.000000 5 H 0.000007 0.001398 -0.001746 0.000639 0.000269 0.000000 6 C 0.393795 0.400417 -0.083677 0.000429 0.041640 -0.005833 7 H 0.454846 -0.020277 0.000135 0.000012 -0.008404 -0.001100 8 H -0.020277 0.464752 -0.004237 0.000567 -0.012408 -0.000187 9 C 0.000135 -0.004237 5.383480 0.405201 0.463691 -0.046175 10 H 0.000012 0.000567 0.405201 0.452792 -0.039326 -0.001306 11 C -0.008404 -0.012408 0.463691 -0.039326 5.339106 0.391044 12 H -0.001100 -0.000187 -0.046175 -0.001306 0.391044 0.451635 13 H -0.000703 0.000699 -0.050274 0.001837 0.396789 -0.020577 14 C 0.000210 0.000725 0.472167 -0.037902 -0.094560 0.002391 15 H 0.000000 -0.000007 -0.046102 -0.001356 0.002401 -0.000044 16 H -0.000007 0.000007 -0.051563 0.001864 0.001707 0.000011 13 14 15 16 1 C -0.001746 -0.083677 0.000135 -0.004237 2 H 0.000639 0.000429 0.000012 0.000567 3 C 0.000269 0.041640 -0.008404 -0.012408 4 H 0.000000 -0.005833 -0.001100 -0.000187 5 H 0.000007 -0.010877 -0.000703 0.000699 6 C -0.010877 -0.025262 0.000210 0.000725 7 H -0.000703 0.000210 0.000000 -0.000007 8 H 0.000699 0.000725 -0.000007 0.000007 9 C -0.050274 0.472167 -0.046102 -0.051563 10 H 0.001837 -0.037902 -0.001356 0.001864 11 C 0.396789 -0.094560 0.002401 0.001707 12 H -0.020577 0.002391 -0.000044 0.000011 13 H 0.457475 0.001841 0.000007 0.001398 14 C 0.001841 5.384826 0.393795 0.400417 15 H 0.000007 0.393795 0.454846 -0.020277 16 H 0.001398 0.400417 -0.020277 0.464752 Mulliken charges: 1 1 C -0.252626 2 H 0.214869 3 C -0.417443 4 H 0.229193 5 H 0.223216 6 C -0.440330 7 H 0.226588 8 H 0.216532 9 C -0.252626 10 H 0.214869 11 C -0.417443 12 H 0.229193 13 H 0.223216 14 C -0.440330 15 H 0.226588 16 H 0.216532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037758 3 C 0.034967 6 C 0.002791 9 C -0.037758 11 C 0.034967 14 C 0.002791 APT charges: 1 1 C -0.490366 2 H 0.446285 3 C -0.833250 4 H 0.518476 5 H 0.367820 6 C -0.853881 7 H 0.487038 8 H 0.357878 9 C -0.490366 10 H 0.446285 11 C -0.833250 12 H 0.518476 13 H 0.367820 14 C -0.853881 15 H 0.487038 16 H 0.357878 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044081 3 C 0.053046 6 C -0.008965 9 C -0.044081 11 C 0.053046 14 C -0.008965 Electronic spatial extent (au): = 561.5393 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= -34.9751 YY= -35.9288 ZZ= -47.5422 XY= -0.0190 XZ= -1.5123 YZ= -1.2145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5069 YY= 3.5532 ZZ= -8.0602 XY= -0.0190 XZ= -1.5123 YZ= -1.2145 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= -317.7463 YYYY= -92.0512 ZZZZ= -380.2187 XXXY= 0.8238 XXXZ= -13.9268 YYYX= 3.6353 YYYZ= -3.0771 ZZZX= -15.9126 ZZZY= -6.6353 XXYY= -70.8917 XXZZ= -116.7676 YYZZ= -71.1219 XXYZ= -4.1620 YYXZ= -2.9486 ZZXY= 2.0157 N-N= 2.325864976075D+02 E-N=-1.003395390342D+03 KE= 2.312288458744D+02 Symmetry AG KE= 1.141483366467D+02 Symmetry AU KE= 1.170805092276D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.245 0.460 50.472 -0.019 3.866 62.394 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 0.011683550 0.018269485 0.087215867 2 1 0.000107774 0.000100525 -0.000666160 3 6 -0.031984686 -0.022244895 -0.026191637 4 1 0.001020196 0.001643609 0.008786300 5 1 0.002223313 -0.000124647 0.010379836 6 6 0.010503207 -0.024473744 -0.024692423 7 1 0.003036336 0.002454676 0.013769967 8 1 0.000806173 -0.000479449 0.011567026 9 6 -0.011683550 -0.018269485 -0.087215867 10 1 -0.000107774 -0.000100525 0.000666160 11 6 0.031984686 0.022244895 0.026191637 12 1 -0.001020196 -0.001643609 -0.008786300 13 1 -0.002223313 0.000124647 -0.010379836 14 6 -0.010503207 0.024473744 0.024692423 15 1 -0.003036336 -0.002454676 -0.013769967 16 1 -0.000806173 0.000479449 -0.011567026 ------------------------------------------------------------------- Cartesian Forces: Max 0.087215867 RMS 0.022484606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021258169 RMS 0.009039289 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 --- -0.06417 0.00478 0.01180 0.01303 0.01421 Eigenvalues --- 0.01884 0.01935 0.02076 0.02187 0.03080 Eigenvalues --- 0.03155 0.03451 0.03759 0.04794 0.05533 Eigenvalues --- 0.07023 0.07196 0.07477 0.07517 0.07751 Eigenvalues --- 0.08477 0.09388 0.10924 0.12419 0.14301 Eigenvalues --- 0.14780 0.15120 0.17116 0.33558 0.35257 Eigenvalues --- 0.38440 0.39042 0.39144 0.39704 0.39785 Eigenvalues --- 0.39871 0.39918 0.40421 0.40423 0.44057 Eigenvalues --- 0.48178 0.53499 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D39 D9 1 -0.45609 0.45609 -0.26685 -0.26685 -0.24126 D36 R11 R7 R14 R3 1 -0.24126 0.14832 -0.14832 0.14687 -0.14687 RFO step: Lambda0=0.000000000D+00 Lambda=-5.16675693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.05522385 RMS(Int)= 0.00260122 Iteration 2 RMS(Cart)= 0.00193698 RMS(Int)= 0.00174583 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00174582 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174582 ClnCor: largest displacement from symmetrization is 1.31D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 -0.00021 0.00000 -0.00109 -0.00109 2.03142 R2 2.62373 -0.01672 0.00000 -0.01494 -0.01494 2.60879 R3 2.62438 -0.02126 0.00000 -0.02343 -0.02343 2.60095 R4 2.02633 -0.00051 0.00000 0.00064 0.00064 2.02698 R5 2.02947 -0.00187 0.00000 -0.00427 -0.00427 2.02519 R6 4.15740 0.01677 0.00000 -0.01938 -0.01713 4.14027 R7 4.44856 0.02105 0.00000 0.14220 0.13983 4.58838 R8 2.02630 -0.00992 0.00000 -0.00953 -0.00876 2.01755 R9 2.02945 -0.00238 0.00000 -0.00336 -0.00336 2.02609 R10 4.15740 0.01677 0.00000 -0.01938 -0.01713 4.14027 R11 4.44856 0.02105 0.00000 0.14220 0.13983 4.58838 R12 2.03251 -0.00021 0.00000 -0.00109 -0.00109 2.03142 R13 2.62373 -0.01672 0.00000 -0.01494 -0.01494 2.60879 R14 2.62438 -0.02126 0.00000 -0.02343 -0.02343 2.60095 R15 2.02633 -0.00051 0.00000 0.00064 0.00064 2.02698 R16 2.02947 -0.00187 0.00000 -0.00427 -0.00427 2.02519 R17 2.02630 -0.00992 0.00000 -0.00953 -0.00876 2.01755 R18 2.02945 -0.00238 0.00000 -0.00336 -0.00336 2.02609 A1 2.05699 0.00264 0.00000 0.01211 0.01224 2.06923 A2 2.05676 0.00307 0.00000 0.02047 0.02055 2.07731 A3 2.16944 -0.00571 0.00000 -0.03254 -0.03677 2.13267 A4 2.11933 -0.00291 0.00000 -0.00794 -0.01192 2.10742 A5 2.11407 0.00329 0.00000 0.00943 0.00575 2.11982 A6 1.47583 0.01359 0.00000 0.09600 0.09844 1.57428 A7 1.94583 0.00912 0.00000 0.08272 0.08370 2.02953 A8 2.04978 -0.00039 0.00000 -0.00157 -0.00331 2.04647 A9 1.60680 0.00355 0.00000 0.03958 0.03904 1.64584 A10 1.38575 0.00387 0.00000 0.02837 0.02812 1.41387 A11 1.63389 -0.00426 0.00000 -0.01103 -0.01195 1.62194 A12 1.37364 -0.00022 0.00000 0.01151 0.01120 1.38484 A13 2.11904 0.00116 0.00000 0.01494 0.01142 2.13046 A14 2.11399 0.00250 0.00000 0.00277 0.00042 2.11440 A15 1.61073 0.00401 0.00000 0.03594 0.03830 1.64903 A16 2.05016 -0.00366 0.00000 -0.01779 -0.02025 2.02991 A17 1.62517 -0.00329 0.00000 -0.00317 -0.00420 1.62096 A18 2.05699 0.00264 0.00000 0.01211 0.01224 2.06923 A19 2.05676 0.00307 0.00000 0.02047 0.02055 2.07731 A20 2.16944 -0.00571 0.00000 -0.03254 -0.03677 2.13267 A21 1.47583 0.01359 0.00000 0.09600 0.09844 1.57428 A22 1.60680 0.00355 0.00000 0.03958 0.03904 1.64584 A23 1.63389 -0.00426 0.00000 -0.01103 -0.01195 1.62194 A24 1.94583 0.00912 0.00000 0.08272 0.08370 2.02953 A25 1.38575 0.00387 0.00000 0.02837 0.02812 1.41387 A26 1.37364 -0.00022 0.00000 0.01151 0.01120 1.38484 A27 2.11933 -0.00291 0.00000 -0.00794 -0.01192 2.10742 A28 2.11407 0.00329 0.00000 0.00943 0.00575 2.11982 A29 2.04978 -0.00039 0.00000 -0.00157 -0.00331 2.04647 A30 1.61073 0.00401 0.00000 0.03594 0.03830 1.64903 A31 1.62517 -0.00329 0.00000 -0.00317 -0.00420 1.62096 A32 2.11904 0.00116 0.00000 0.01494 0.01142 2.13046 A33 2.11399 0.00250 0.00000 0.00277 0.00042 2.11440 A34 2.05016 -0.00366 0.00000 -0.01779 -0.02025 2.02991 D1 -0.00003 -0.01160 0.00000 -0.09177 -0.09143 -0.09147 D2 -3.14098 0.00412 0.00000 0.05855 0.05945 -3.08153 D3 1.55494 0.00121 0.00000 0.01445 0.01382 1.56876 D4 1.57960 -0.00237 0.00000 -0.00897 -0.00918 1.57042 D5 3.14099 0.00197 0.00000 0.00656 0.00586 -3.13634 D6 0.00004 0.01768 0.00000 0.15688 0.15675 0.15679 D7 -1.58723 0.01477 0.00000 0.11278 0.11112 -1.47611 D8 -1.56257 0.01120 0.00000 0.08936 0.08812 -1.47445 D9 0.00007 0.00275 0.00000 0.07997 0.08143 0.08150 D10 3.14098 -0.00456 0.00000 -0.06149 -0.06209 3.07890 D11 -1.48364 -0.00574 0.00000 -0.04304 -0.04351 -1.52715 D12 -3.14095 -0.01081 0.00000 -0.01834 -0.01630 3.12594 D13 -0.00004 -0.01812 0.00000 -0.15980 -0.15982 -0.15985 D14 1.65853 -0.01930 0.00000 -0.14135 -0.14124 1.51729 D15 0.97313 0.00631 0.00000 0.03744 0.03354 1.00667 D16 -1.14478 0.00371 0.00000 0.03174 0.02981 -1.11497 D17 3.09160 0.00285 0.00000 0.02439 0.02447 3.11607 D18 0.97370 0.00025 0.00000 0.01869 0.02074 0.99443 D19 -1.13786 0.00246 0.00000 0.02557 0.02369 -1.11417 D20 3.02742 -0.00013 0.00000 0.01987 0.01996 3.04738 D21 -0.97313 -0.00631 0.00000 -0.03744 -0.03354 -1.00667 D22 -3.09160 -0.00285 0.00000 -0.02439 -0.02447 -3.11607 D23 1.13786 -0.00246 0.00000 -0.02557 -0.02369 1.11417 D24 1.14478 -0.00371 0.00000 -0.03174 -0.02981 1.11497 D25 -0.97370 -0.00025 0.00000 -0.01869 -0.02074 -0.99443 D26 -3.02742 0.00013 0.00000 -0.01987 -0.01996 -3.04738 D27 -1.55494 -0.00121 0.00000 -0.01445 -0.01382 -1.56876 D28 -1.57960 0.00237 0.00000 0.00897 0.00918 -1.57042 D29 0.00003 0.01160 0.00000 0.09177 0.09143 0.09147 D30 3.14098 -0.00412 0.00000 -0.05855 -0.05945 3.08153 D31 1.58723 -0.01477 0.00000 -0.11278 -0.11112 1.47611 D32 1.56257 -0.01120 0.00000 -0.08936 -0.08812 1.47445 D33 -3.14099 -0.00197 0.00000 -0.00656 -0.00586 3.13634 D34 -0.00004 -0.01768 0.00000 -0.15688 -0.15675 -0.15679 D35 1.48364 0.00574 0.00000 0.04304 0.04351 1.52715 D36 -0.00007 -0.00275 0.00000 -0.07997 -0.08143 -0.08150 D37 -3.14098 0.00456 0.00000 0.06149 0.06209 -3.07890 D38 -1.65853 0.01930 0.00000 0.14135 0.14124 -1.51729 D39 3.14095 0.01081 0.00000 0.01834 0.01630 -3.12594 D40 0.00004 0.01812 0.00000 0.15980 0.15982 0.15985 Item Value Threshold Converged? Maximum Force 0.021258 0.000450 NO RMS Force 0.009039 0.000300 NO Maximum Displacement 0.218896 0.001800 NO RMS Displacement 0.055860 0.001200 NO Predicted change in Energy=-3.306326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261928 -0.421563 1.233176 2 1 0 0.271168 -1.474444 1.449841 3 6 0 1.435609 0.177986 0.822295 4 1 0 2.355139 -0.373878 0.801220 5 1 0 1.492647 1.233619 0.646520 6 6 0 -0.935406 0.256437 1.266073 7 1 0 -1.844505 -0.213150 1.570838 8 1 0 -0.976764 1.316640 1.111841 9 6 0 -0.261928 0.421563 -1.233176 10 1 0 -0.271168 1.474444 -1.449841 11 6 0 -1.435609 -0.177986 -0.822295 12 1 0 -2.355139 0.373878 -0.801220 13 1 0 -1.492647 -1.233619 -0.646520 14 6 0 0.935406 -0.256437 -1.266073 15 1 0 1.844505 0.213150 -1.570838 16 1 0 0.976764 -1.316640 -1.111841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074982 0.000000 3 C 1.380511 2.116663 0.000000 4 H 2.137847 2.444359 1.072629 0.000000 5 H 2.144403 3.077490 1.071686 1.830812 0.000000 6 C 1.376364 2.117909 2.413464 3.382466 2.689642 7 H 2.143481 2.466084 3.387100 4.272605 3.752877 8 H 2.137856 3.075992 2.683264 3.749121 2.514240 9 C 2.658605 3.328305 2.676924 3.408891 2.696521 10 H 3.328305 4.171117 3.123538 3.921869 2.750230 11 C 2.676924 3.123538 3.327955 4.128431 3.567174 12 H 3.408891 3.921869 4.128431 5.031270 4.200067 13 H 2.696521 2.750230 3.567174 4.200067 4.083037 14 C 2.593663 3.049744 2.190937 2.510604 2.487729 15 H 3.281753 3.801034 2.428068 2.496399 2.466138 16 H 2.609838 2.661762 2.487031 2.539394 3.140348 6 7 8 9 10 6 C 0.000000 7 H 1.067639 0.000000 8 H 1.072160 1.817666 0.000000 9 C 2.593663 3.281753 2.609838 0.000000 10 H 3.049744 3.801034 2.661762 1.074982 0.000000 11 C 2.190937 2.428068 2.487031 1.380511 2.116663 12 H 2.510604 2.496399 2.539394 2.137847 2.444359 13 H 2.487729 2.466138 3.140348 2.144403 3.077490 14 C 3.189787 3.972133 3.432992 1.376364 2.117909 15 H 3.972133 4.864221 4.046481 2.143481 2.466084 16 H 3.432992 4.046481 3.961715 2.137856 3.075992 11 12 13 14 15 11 C 0.000000 12 H 1.072629 0.000000 13 H 1.071686 1.830812 0.000000 14 C 2.413464 3.382466 2.689642 0.000000 15 H 3.387100 4.272605 3.752877 1.067639 0.000000 16 H 2.683264 3.749121 2.514240 1.072160 1.817666 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 0.261928 -0.421563 1.233176 2 1 0 0.271168 -1.474444 1.449841 3 6 0 1.435609 0.177986 0.822295 4 1 0 2.355139 -0.373878 0.801220 5 1 0 1.492647 1.233619 0.646520 6 6 0 -0.935406 0.256437 1.266073 7 1 0 -1.844505 -0.213150 1.570838 8 1 0 -0.976764 1.316640 1.111841 9 6 0 -0.261928 0.421563 -1.233176 10 1 0 -0.271168 1.474444 -1.449841 11 6 0 -1.435609 -0.177986 -0.822295 12 1 0 -2.355139 0.373878 -0.801220 13 1 0 -1.492647 -1.233619 -0.646520 14 6 0 0.935406 -0.256437 -1.266073 15 1 0 1.844505 0.213150 -1.570838 16 1 0 0.976764 -1.316640 -1.111841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5437452 4.0043982 2.5031298 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 231.8338589956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004344 0.001449 0.000423 Ang= -0.53 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591775543 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.010229137 0.014619226 0.051537992 2 1 -0.000235892 0.000116146 -0.000208902 3 6 -0.015961334 -0.019793570 -0.023729850 4 1 0.001606976 0.002375356 0.005602751 5 1 0.001810637 0.000774174 0.008434440 6 6 -0.002535074 -0.014951501 -0.024471380 7 1 -0.000548561 -0.000486961 0.011013209 8 1 0.001649821 0.000626647 0.008567965 9 6 -0.010229137 -0.014619226 -0.051537992 10 1 0.000235892 -0.000116146 0.000208902 11 6 0.015961334 0.019793570 0.023729850 12 1 -0.001606976 -0.002375356 -0.005602751 13 1 -0.001810637 -0.000774174 -0.008434440 14 6 0.002535074 0.014951501 0.024471380 15 1 0.000548561 0.000486961 -0.011013209 16 1 -0.001649821 -0.000626647 -0.008567965 ------------------------------------------------------------------- Cartesian Forces: Max 0.051537992 RMS 0.014897006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012046203 RMS 0.004736184 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 --- -0.06406 0.01078 0.01180 0.01302 0.01420 Eigenvalues --- 0.01880 0.01981 0.02075 0.02186 0.03072 Eigenvalues --- 0.03163 0.03437 0.03749 0.04785 0.05505 Eigenvalues --- 0.07007 0.07165 0.07440 0.07474 0.07712 Eigenvalues --- 0.08520 0.08969 0.10879 0.12267 0.14327 Eigenvalues --- 0.14696 0.15025 0.16981 0.33501 0.35221 Eigenvalues --- 0.38389 0.39043 0.39137 0.39704 0.39784 Eigenvalues --- 0.39869 0.39916 0.40421 0.40423 0.44006 Eigenvalues --- 0.48190 0.53580 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D39 D9 1 0.45629 -0.45629 -0.26822 -0.26822 -0.24151 D36 R7 R11 R14 R3 1 -0.24151 -0.15049 0.15049 0.14556 -0.14556 RFO step: Lambda0=0.000000000D+00 Lambda=-2.87838793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.04834138 RMS(Int)= 0.00299168 Iteration 2 RMS(Cart)= 0.00216558 RMS(Int)= 0.00217073 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00217072 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217072 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03142 -0.00016 0.00000 -0.00085 -0.00085 2.03057 R2 2.60879 -0.00422 0.00000 0.00087 0.00087 2.60966 R3 2.60095 -0.00422 0.00000 0.00319 0.00319 2.60414 R4 2.02698 0.00005 0.00000 0.00120 0.00120 2.02817 R5 2.02519 -0.00052 0.00000 -0.00122 -0.00122 2.02397 R6 4.14027 0.00519 0.00000 -0.08826 -0.08638 4.05389 R7 4.58838 0.01191 0.00000 0.11094 0.10884 4.69723 R8 2.01755 -0.00230 0.00000 0.00189 0.00299 2.02054 R9 2.02609 -0.00068 0.00000 -0.00088 -0.00088 2.02521 R10 4.14027 0.00519 0.00000 -0.08826 -0.08638 4.05389 R11 4.58838 0.01191 0.00000 0.11094 0.10884 4.69723 R12 2.03142 -0.00016 0.00000 -0.00085 -0.00085 2.03057 R13 2.60879 -0.00422 0.00000 0.00087 0.00087 2.60966 R14 2.60095 -0.00422 0.00000 0.00319 0.00319 2.60414 R15 2.02698 0.00005 0.00000 0.00120 0.00120 2.02817 R16 2.02519 -0.00052 0.00000 -0.00122 -0.00122 2.02397 R17 2.01755 -0.00230 0.00000 0.00189 0.00299 2.02054 R18 2.02609 -0.00068 0.00000 -0.00088 -0.00088 2.02521 A1 2.06923 0.00089 0.00000 0.00923 0.00944 2.07867 A2 2.07731 0.00086 0.00000 0.01021 0.01047 2.08779 A3 2.13267 -0.00242 0.00000 -0.02760 -0.03236 2.10031 A4 2.10742 -0.00078 0.00000 -0.00397 -0.00876 2.09866 A5 2.11982 0.00010 0.00000 -0.01064 -0.01568 2.10414 A6 1.57428 0.00816 0.00000 0.09496 0.09697 1.67125 A7 2.02953 0.00635 0.00000 0.08411 0.08413 2.11366 A8 2.04647 -0.00072 0.00000 -0.00718 -0.01004 2.03644 A9 1.64584 0.00260 0.00000 0.04472 0.04365 1.68949 A10 1.41387 0.00230 0.00000 0.03396 0.03347 1.44734 A11 1.62194 -0.00140 0.00000 0.00624 0.00612 1.62806 A12 1.38484 0.00036 0.00000 0.02310 0.02411 1.40896 A13 2.13046 0.00054 0.00000 -0.00032 -0.00663 2.12383 A14 2.11440 0.00009 0.00000 -0.01294 -0.01696 2.09744 A15 1.64903 0.00299 0.00000 0.04623 0.04795 1.69698 A16 2.02991 -0.00156 0.00000 -0.00903 -0.01389 2.01602 A17 1.62096 -0.00095 0.00000 0.01000 0.00959 1.63056 A18 2.06923 0.00089 0.00000 0.00923 0.00944 2.07867 A19 2.07731 0.00086 0.00000 0.01021 0.01047 2.08779 A20 2.13267 -0.00242 0.00000 -0.02760 -0.03236 2.10031 A21 1.57428 0.00816 0.00000 0.09496 0.09697 1.67125 A22 1.64584 0.00260 0.00000 0.04472 0.04365 1.68949 A23 1.62194 -0.00140 0.00000 0.00624 0.00612 1.62806 A24 2.02953 0.00635 0.00000 0.08411 0.08413 2.11366 A25 1.41387 0.00230 0.00000 0.03396 0.03347 1.44734 A26 1.38484 0.00036 0.00000 0.02310 0.02411 1.40896 A27 2.10742 -0.00078 0.00000 -0.00397 -0.00876 2.09866 A28 2.11982 0.00010 0.00000 -0.01064 -0.01568 2.10414 A29 2.04647 -0.00072 0.00000 -0.00718 -0.01004 2.03644 A30 1.64903 0.00299 0.00000 0.04623 0.04795 1.69698 A31 1.62096 -0.00095 0.00000 0.01000 0.00959 1.63056 A32 2.13046 0.00054 0.00000 -0.00032 -0.00663 2.12383 A33 2.11440 0.00009 0.00000 -0.01294 -0.01696 2.09744 A34 2.02991 -0.00156 0.00000 -0.00903 -0.01389 2.01602 D1 -0.09147 -0.00734 0.00000 -0.09398 -0.09374 -0.18520 D2 -3.08153 0.00388 0.00000 0.07973 0.07921 -3.00232 D3 1.56876 0.00052 0.00000 0.01463 0.01466 1.58342 D4 1.57042 -0.00073 0.00000 0.00158 0.00154 1.57196 D5 -3.13634 0.00069 0.00000 0.00444 0.00394 -3.13240 D6 0.15679 0.01191 0.00000 0.17815 0.17689 0.33368 D7 -1.47611 0.00855 0.00000 0.11305 0.11234 -1.36377 D8 -1.47445 0.00730 0.00000 0.10000 0.09922 -1.37523 D9 0.08150 0.00405 0.00000 0.11228 0.11271 0.19421 D10 3.07890 -0.00398 0.00000 -0.07844 -0.07835 3.00055 D11 -1.52715 -0.00325 0.00000 -0.04004 -0.04080 -1.56795 D12 3.12594 -0.00401 0.00000 0.01336 0.01445 3.14039 D13 -0.15985 -0.01205 0.00000 -0.17736 -0.17661 -0.33646 D14 1.51729 -0.01131 0.00000 -0.13896 -0.13906 1.37823 D15 1.00667 0.00150 0.00000 0.01623 0.01197 1.01863 D16 -1.11497 0.00120 0.00000 0.02310 0.02162 -1.09336 D17 3.11607 0.00157 0.00000 0.02295 0.02238 3.13845 D18 0.99443 0.00127 0.00000 0.02983 0.03203 1.02646 D19 -1.11417 0.00093 0.00000 0.02076 0.01795 -1.09622 D20 3.04738 0.00064 0.00000 0.02763 0.02760 3.07498 D21 -1.00667 -0.00150 0.00000 -0.01623 -0.01197 -1.01863 D22 -3.11607 -0.00157 0.00000 -0.02295 -0.02238 -3.13845 D23 1.11417 -0.00093 0.00000 -0.02076 -0.01795 1.09622 D24 1.11497 -0.00120 0.00000 -0.02310 -0.02162 1.09336 D25 -0.99443 -0.00127 0.00000 -0.02983 -0.03203 -1.02646 D26 -3.04738 -0.00064 0.00000 -0.02763 -0.02760 -3.07498 D27 -1.56876 -0.00052 0.00000 -0.01463 -0.01466 -1.58342 D28 -1.57042 0.00073 0.00000 -0.00158 -0.00154 -1.57196 D29 0.09147 0.00734 0.00000 0.09398 0.09374 0.18520 D30 3.08153 -0.00388 0.00000 -0.07973 -0.07921 3.00232 D31 1.47611 -0.00855 0.00000 -0.11305 -0.11234 1.36377 D32 1.47445 -0.00730 0.00000 -0.10000 -0.09922 1.37523 D33 3.13634 -0.00069 0.00000 -0.00444 -0.00394 3.13240 D34 -0.15679 -0.01191 0.00000 -0.17815 -0.17689 -0.33368 D35 1.52715 0.00325 0.00000 0.04004 0.04080 1.56795 D36 -0.08150 -0.00405 0.00000 -0.11228 -0.11271 -0.19421 D37 -3.07890 0.00398 0.00000 0.07844 0.07835 -3.00055 D38 -1.51729 0.01131 0.00000 0.13896 0.13906 -1.37823 D39 -3.12594 0.00401 0.00000 -0.01336 -0.01445 -3.14039 D40 0.15985 0.01205 0.00000 0.17736 0.17661 0.33646 Item Value Threshold Converged? Maximum Force 0.012046 0.000450 NO RMS Force 0.004736 0.000300 NO Maximum Displacement 0.195585 0.001800 NO RMS Displacement 0.048775 0.001200 NO Predicted change in Energy=-1.947981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256744 -0.443147 1.301411 2 1 0 0.275996 -1.487552 1.553340 3 6 0 1.399571 0.147855 0.799664 4 1 0 2.334766 -0.378259 0.822162 5 1 0 1.447838 1.208707 0.660429 6 6 0 -0.947167 0.226329 1.263662 7 1 0 -1.845242 -0.211107 1.644903 8 1 0 -0.967962 1.290860 1.141718 9 6 0 -0.256744 0.443147 -1.301411 10 1 0 -0.275996 1.487552 -1.553340 11 6 0 -1.399571 -0.147855 -0.799664 12 1 0 -2.334766 0.378259 -0.822162 13 1 0 -1.447838 -1.208707 -0.660429 14 6 0 0.947167 -0.226329 -1.263662 15 1 0 1.845242 0.211107 -1.644903 16 1 0 0.967962 -1.290860 -1.141718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074533 0.000000 3 C 1.380973 2.122500 0.000000 4 H 2.133557 2.450242 1.073262 0.000000 5 H 2.134991 3.072510 1.071038 1.825174 0.000000 6 C 1.378051 2.125424 2.393456 3.366235 2.658008 7 H 2.142469 2.477366 3.372254 4.263486 3.718796 8 H 2.128893 3.071878 2.651164 3.714308 2.464646 9 C 2.797118 3.487264 2.691670 3.449665 2.709335 10 H 3.487264 4.336749 3.184169 3.992535 2.819598 11 C 2.691670 3.184169 3.237358 4.077827 3.475611 12 H 3.449665 3.992535 4.077827 5.008058 4.146783 13 H 2.709335 2.819598 3.475611 4.146783 3.996686 14 C 2.665200 3.158584 2.145226 2.509815 2.451964 15 H 3.410593 3.946738 2.485665 2.583291 2.543166 16 H 2.682038 2.789416 2.454618 2.560823 3.118629 6 7 8 9 10 6 C 0.000000 7 H 1.069221 0.000000 8 H 1.071694 1.810724 0.000000 9 C 2.665200 3.410593 2.682038 0.000000 10 H 3.158584 3.946738 2.789416 1.074533 0.000000 11 C 2.145226 2.485665 2.454618 1.380973 2.122500 12 H 2.509815 2.583291 2.560823 2.133557 2.450242 13 H 2.451964 2.543166 3.118629 2.134991 3.072510 14 C 3.190732 4.032063 3.428620 1.378051 2.125424 15 H 4.032063 4.961932 4.104295 2.142469 2.477366 16 H 3.428620 4.104295 3.953120 2.128893 3.071878 11 12 13 14 15 11 C 0.000000 12 H 1.073262 0.000000 13 H 1.071038 1.825174 0.000000 14 C 2.393456 3.366235 2.658008 0.000000 15 H 3.372254 4.263486 3.718796 1.069221 0.000000 16 H 2.651164 3.714308 2.464646 1.071694 1.810724 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 0.256744 -0.443147 1.301411 2 1 0 0.275996 -1.487552 1.553340 3 6 0 1.399571 0.147855 0.799664 4 1 0 2.334766 -0.378259 0.822162 5 1 0 1.447838 1.208707 0.660429 6 6 0 -0.947167 0.226329 1.263662 7 1 0 -1.845242 -0.211107 1.644903 8 1 0 -0.967962 1.290860 1.141718 9 6 0 -0.256744 0.443147 -1.301411 10 1 0 -0.275996 1.487552 -1.553340 11 6 0 -1.399571 -0.147855 -0.799664 12 1 0 -2.334766 0.378259 -0.822162 13 1 0 -1.447838 -1.208707 -0.660429 14 6 0 0.947167 -0.226329 -1.263662 15 1 0 1.845242 0.211107 -1.644903 16 1 0 0.967962 -1.290860 -1.141718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855870 3.9400205 2.4744872 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 231.3368662783 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= 7.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003766 0.001653 0.000761 Ang= -0.48 deg. 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) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610373316 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 0.006016133 0.012542882 0.024198218 2 1 -0.000420832 0.000039441 -0.000084840 3 6 -0.006382418 -0.014386427 -0.016250743 4 1 0.001585114 0.002179390 0.002881469 5 1 0.002066718 0.000838057 0.005684661 6 6 -0.004367249 -0.008946552 -0.016478986 7 1 -0.001117566 -0.001196470 0.005618941 8 1 0.000885298 0.000800343 0.005423219 9 6 -0.006016133 -0.012542882 -0.024198218 10 1 0.000420832 -0.000039441 0.000084840 11 6 0.006382418 0.014386427 0.016250743 12 1 -0.001585114 -0.002179390 -0.002881469 13 1 -0.002066718 -0.000838057 -0.005684661 14 6 0.004367249 0.008946552 0.016478986 15 1 0.001117566 0.001196470 -0.005618941 16 1 -0.000885298 -0.000800343 -0.005423219 ------------------------------------------------------------------- Cartesian Forces: Max 0.024198218 RMS 0.008611189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006576316 RMS 0.002315727 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 --- -0.06360 0.01179 0.01300 0.01418 0.01465 Eigenvalues --- 0.01861 0.01959 0.02070 0.02430 0.03049 Eigenvalues --- 0.03201 0.03399 0.03712 0.04745 0.05472 Eigenvalues --- 0.06958 0.07075 0.07320 0.07403 0.07609 Eigenvalues --- 0.08502 0.08847 0.10726 0.12111 0.14295 Eigenvalues --- 0.14419 0.14755 0.16602 0.33322 0.35093 Eigenvalues --- 0.38208 0.39043 0.39116 0.39701 0.39780 Eigenvalues --- 0.39864 0.39910 0.40421 0.40423 0.43861 Eigenvalues --- 0.48180 0.53672 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D39 D36 1 0.45904 -0.45904 0.26715 0.26715 0.23912 D9 R11 R7 R14 R3 1 0.23912 -0.15268 0.15268 -0.14493 0.14493 RFO step: Lambda0=0.000000000D+00 Lambda=-1.19551516D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03393912 RMS(Int)= 0.00247296 Iteration 2 RMS(Cart)= 0.00179040 RMS(Int)= 0.00203560 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00203560 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00203560 ClnCor: largest displacement from symmetrization is 1.00D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 -0.00007 0.00000 0.00072 0.00072 2.03129 R2 2.60966 0.00012 0.00000 0.00474 0.00474 2.61440 R3 2.60414 0.00100 0.00000 0.01142 0.01142 2.61555 R4 2.02817 0.00037 0.00000 0.00195 0.00195 2.03012 R5 2.02397 0.00018 0.00000 0.00237 0.00237 2.02633 R6 4.05389 0.00035 0.00000 -0.11382 -0.11376 3.94013 R7 4.69723 0.00466 0.00000 0.04572 0.04546 4.74268 R8 2.02054 0.00072 0.00000 0.00780 0.00830 2.02883 R9 2.02521 0.00016 0.00000 0.00163 0.00163 2.02684 R10 4.05389 0.00035 0.00000 -0.11382 -0.11376 3.94013 R11 4.69723 0.00466 0.00000 0.04572 0.04546 4.74268 R12 2.03057 -0.00007 0.00000 0.00072 0.00072 2.03129 R13 2.60966 0.00012 0.00000 0.00474 0.00474 2.61440 R14 2.60414 0.00100 0.00000 0.01142 0.01142 2.61555 R15 2.02817 0.00037 0.00000 0.00195 0.00195 2.03012 R16 2.02397 0.00018 0.00000 0.00237 0.00237 2.02633 R17 2.02054 0.00072 0.00000 0.00780 0.00830 2.02883 R18 2.02521 0.00016 0.00000 0.00163 0.00163 2.02684 A1 2.07867 -0.00022 0.00000 -0.00286 -0.00290 2.07576 A2 2.08779 -0.00081 0.00000 -0.00999 -0.00980 2.07799 A3 2.10031 0.00036 0.00000 -0.00360 -0.00799 2.09232 A4 2.09866 0.00074 0.00000 -0.00226 -0.00700 2.09166 A5 2.10414 -0.00129 0.00000 -0.02476 -0.02970 2.07444 A6 1.67125 0.00336 0.00000 0.07543 0.07566 1.74692 A7 2.11366 0.00296 0.00000 0.06912 0.06771 2.18137 A8 2.03644 -0.00120 0.00000 -0.02251 -0.02650 2.00994 A9 1.68949 0.00148 0.00000 0.04566 0.04497 1.73446 A10 1.44734 0.00120 0.00000 0.04524 0.04495 1.49229 A11 1.62806 0.00061 0.00000 0.03446 0.03506 1.66312 A12 1.40896 0.00083 0.00000 0.03164 0.03318 1.44214 A13 2.12383 -0.00002 0.00000 -0.02407 -0.02909 2.09474 A14 2.09744 -0.00109 0.00000 -0.02059 -0.02481 2.07263 A15 1.69698 0.00159 0.00000 0.04560 0.04540 1.74238 A16 2.01602 -0.00036 0.00000 -0.00695 -0.01257 2.00345 A17 1.63056 0.00064 0.00000 0.03145 0.03193 1.66249 A18 2.07867 -0.00022 0.00000 -0.00286 -0.00290 2.07576 A19 2.08779 -0.00081 0.00000 -0.00999 -0.00980 2.07799 A20 2.10031 0.00036 0.00000 -0.00360 -0.00799 2.09232 A21 1.67125 0.00336 0.00000 0.07543 0.07566 1.74692 A22 1.68949 0.00148 0.00000 0.04566 0.04497 1.73446 A23 1.62806 0.00061 0.00000 0.03446 0.03506 1.66312 A24 2.11366 0.00296 0.00000 0.06912 0.06771 2.18137 A25 1.44734 0.00120 0.00000 0.04524 0.04495 1.49229 A26 1.40896 0.00083 0.00000 0.03164 0.03318 1.44214 A27 2.09866 0.00074 0.00000 -0.00226 -0.00700 2.09166 A28 2.10414 -0.00129 0.00000 -0.02476 -0.02970 2.07444 A29 2.03644 -0.00120 0.00000 -0.02251 -0.02650 2.00994 A30 1.69698 0.00159 0.00000 0.04560 0.04540 1.74238 A31 1.63056 0.00064 0.00000 0.03145 0.03193 1.66249 A32 2.12383 -0.00002 0.00000 -0.02407 -0.02909 2.09474 A33 2.09744 -0.00109 0.00000 -0.02059 -0.02481 2.07263 A34 2.01602 -0.00036 0.00000 -0.00695 -0.01257 2.00345 D1 -0.18520 -0.00396 0.00000 -0.09738 -0.09689 -0.28209 D2 -3.00232 0.00255 0.00000 0.08427 0.08234 -2.91998 D3 1.58342 0.00001 0.00000 0.00231 0.00254 1.58596 D4 1.57196 0.00031 0.00000 0.01163 0.01213 1.58410 D5 -3.13240 0.00007 0.00000 0.00004 0.00062 -3.13177 D6 0.33368 0.00658 0.00000 0.18169 0.17984 0.51352 D7 -1.36377 0.00404 0.00000 0.09973 0.10005 -1.26372 D8 -1.37523 0.00434 0.00000 0.10905 0.10964 -1.26559 D9 0.19421 0.00272 0.00000 0.10423 0.10289 0.29710 D10 3.00055 -0.00255 0.00000 -0.07987 -0.07871 2.92184 D11 -1.56795 -0.00107 0.00000 -0.01962 -0.02014 -1.58809 D12 3.14039 -0.00127 0.00000 0.00710 0.00603 -3.13677 D13 -0.33646 -0.00654 0.00000 -0.17700 -0.17557 -0.51203 D14 1.37823 -0.00505 0.00000 -0.11675 -0.11701 1.26122 D15 1.01863 -0.00139 0.00000 -0.02119 -0.02352 0.99511 D16 -1.09336 -0.00064 0.00000 -0.01266 -0.01310 -1.10645 D17 3.13845 0.00033 0.00000 0.00042 -0.00010 3.13835 D18 1.02646 0.00108 0.00000 0.00895 0.01033 1.03678 D19 -1.09622 -0.00061 0.00000 -0.01101 -0.01323 -1.10945 D20 3.07498 0.00015 0.00000 -0.00249 -0.00281 3.07217 D21 -1.01863 0.00139 0.00000 0.02119 0.02352 -0.99511 D22 -3.13845 -0.00033 0.00000 -0.00042 0.00010 -3.13835 D23 1.09622 0.00061 0.00000 0.01101 0.01323 1.10945 D24 1.09336 0.00064 0.00000 0.01266 0.01310 1.10645 D25 -1.02646 -0.00108 0.00000 -0.00895 -0.01033 -1.03678 D26 -3.07498 -0.00015 0.00000 0.00249 0.00281 -3.07217 D27 -1.58342 -0.00001 0.00000 -0.00231 -0.00254 -1.58596 D28 -1.57196 -0.00031 0.00000 -0.01163 -0.01213 -1.58410 D29 0.18520 0.00396 0.00000 0.09738 0.09689 0.28209 D30 3.00232 -0.00255 0.00000 -0.08427 -0.08234 2.91998 D31 1.36377 -0.00404 0.00000 -0.09973 -0.10005 1.26372 D32 1.37523 -0.00434 0.00000 -0.10905 -0.10964 1.26559 D33 3.13240 -0.00007 0.00000 -0.00004 -0.00062 3.13177 D34 -0.33368 -0.00658 0.00000 -0.18169 -0.17984 -0.51352 D35 1.56795 0.00107 0.00000 0.01962 0.02014 1.58809 D36 -0.19421 -0.00272 0.00000 -0.10423 -0.10289 -0.29710 D37 -3.00055 0.00255 0.00000 0.07987 0.07871 -2.92184 D38 -1.37823 0.00505 0.00000 0.11675 0.11701 -1.26122 D39 -3.14039 0.00127 0.00000 -0.00710 -0.00603 3.13677 D40 0.33646 0.00654 0.00000 0.17700 0.17557 0.51203 Item Value Threshold Converged? Maximum Force 0.006576 0.000450 NO RMS Force 0.002316 0.000300 NO Maximum Displacement 0.126325 0.001800 NO RMS Displacement 0.033890 0.001200 NO Predicted change in Energy=-8.071212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255250 -0.438479 1.344965 2 1 0 0.274724 -1.477378 1.620188 3 6 0 1.381257 0.122655 0.769420 4 1 0 2.325938 -0.384228 0.838362 5 1 0 1.441651 1.189833 0.684050 6 6 0 -0.964529 0.208180 1.246569 7 1 0 -1.838900 -0.223063 1.696178 8 1 0 -0.976890 1.278283 1.175085 9 6 0 -0.255250 0.438479 -1.344965 10 1 0 -0.274724 1.477378 -1.620188 11 6 0 -1.381257 -0.122655 -0.769420 12 1 0 -2.325938 0.384228 -0.838362 13 1 0 -1.441651 -1.189833 -0.684050 14 6 0 0.964529 -0.208180 -1.246569 15 1 0 1.838900 0.223063 -1.696178 16 1 0 0.976890 -1.278283 -1.175085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074913 0.000000 3 C 1.383480 2.123282 0.000000 4 H 2.132449 2.452286 1.074292 0.000000 5 H 2.120320 3.058119 1.072290 1.812027 0.000000 6 C 1.384092 2.125193 2.395349 3.368197 2.658904 7 H 2.134296 2.458961 3.368652 4.255314 3.712505 8 H 2.119977 3.059138 2.657236 3.712950 2.469470 9 C 2.874959 3.569806 2.692309 3.479410 2.749711 10 H 3.569806 4.419561 3.207457 4.034041 2.887584 11 C 2.692309 3.207457 3.171702 4.049282 3.435697 12 H 3.479410 4.034041 4.049282 5.004186 4.142640 13 H 2.749711 2.887584 3.435697 4.142640 3.980947 14 C 2.696695 3.210139 2.085025 2.496270 2.430921 15 H 3.492011 4.041835 2.509720 2.651396 2.599603 16 H 2.752579 2.888984 2.430482 2.583261 3.124738 6 7 8 9 10 6 C 0.000000 7 H 1.073613 0.000000 8 H 1.072559 1.807938 0.000000 9 C 2.696695 3.492011 2.752579 0.000000 10 H 3.210139 4.041835 2.888984 1.074913 0.000000 11 C 2.085025 2.509720 2.430482 1.383480 2.123282 12 H 2.496270 2.651396 2.583261 2.132449 2.452286 13 H 2.430921 2.599603 3.124738 2.120320 3.058119 14 C 3.179679 4.064382 3.441379 1.384092 2.125193 15 H 4.064382 5.023278 4.157682 2.134296 2.458961 16 H 3.441379 4.157682 3.984544 2.119977 3.059138 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.072290 1.812027 0.000000 14 C 2.395349 3.368197 2.658904 0.000000 15 H 3.368652 4.255314 3.712505 1.073613 0.000000 16 H 2.657236 3.712950 2.469470 1.072559 1.807938 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 0.255250 -0.438479 1.344965 2 1 0 0.274724 -1.477378 1.620188 3 6 0 1.381257 0.122655 0.769420 4 1 0 2.325938 -0.384228 0.838362 5 1 0 1.441651 1.189833 0.684050 6 6 0 -0.964529 0.208180 1.246569 7 1 0 -1.838900 -0.223063 1.696178 8 1 0 -0.976890 1.278283 1.175085 9 6 0 -0.255250 0.438479 -1.344965 10 1 0 -0.274724 1.477378 -1.620188 11 6 0 -1.381257 -0.122655 -0.769420 12 1 0 -2.325938 0.384228 -0.838362 13 1 0 -1.441651 -1.189833 -0.684050 14 6 0 0.964529 -0.208180 -1.246569 15 1 0 1.838900 0.223063 -1.696178 16 1 0 0.976890 -1.278283 -1.175085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178033 3.9319405 2.4583212 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 231.2068418008 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= 7.42D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000632 0.000961 0.000688 Ang= -0.15 deg. 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) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617999853 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.001155808 0.004300298 0.005950167 2 1 -0.000171819 -0.000132508 0.000112659 3 6 -0.000088242 -0.004652720 -0.006709156 4 1 0.000785548 0.000533314 0.000507116 5 1 0.001785586 0.000559493 0.001112677 6 6 -0.001086457 -0.003576853 -0.005691881 7 1 -0.000986601 -0.000513992 0.000029926 8 1 -0.000861438 0.000639959 0.001487388 9 6 -0.001155808 -0.004300298 -0.005950167 10 1 0.000171819 0.000132508 -0.000112659 11 6 0.000088242 0.004652720 0.006709156 12 1 -0.000785548 -0.000533314 -0.000507116 13 1 -0.001785586 -0.000559493 -0.001112677 14 6 0.001086457 0.003576853 0.005691881 15 1 0.000986601 0.000513992 -0.000029926 16 1 0.000861438 -0.000639959 -0.001487388 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709156 RMS 0.002729723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388220 RMS 0.000860366 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 --- -0.06275 0.01177 0.01291 0.01366 0.01416 Eigenvalues --- 0.01832 0.01867 0.02062 0.02710 0.03016 Eigenvalues --- 0.03285 0.03381 0.03642 0.04672 0.05439 Eigenvalues --- 0.06897 0.06937 0.07140 0.07312 0.07504 Eigenvalues --- 0.08383 0.08824 0.10528 0.11929 0.13985 Eigenvalues --- 0.14036 0.14330 0.16177 0.33097 0.34927 Eigenvalues --- 0.37957 0.39040 0.39088 0.39698 0.39776 Eigenvalues --- 0.39862 0.39904 0.40419 0.40425 0.43694 Eigenvalues --- 0.48157 0.53817 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D39 D9 1 0.46421 -0.46421 -0.26299 -0.26299 -0.23366 D36 R7 R11 R14 R3 1 -0.23366 -0.15422 0.15422 0.14520 -0.14520 RFO step: Lambda0=0.000000000D+00 Lambda=-2.02879281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01858215 RMS(Int)= 0.00052206 Iteration 2 RMS(Cart)= 0.00047227 RMS(Int)= 0.00033924 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033924 ClnCor: largest displacement from symmetrization is 8.76D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03129 0.00015 0.00000 0.00117 0.00117 2.03246 R2 2.61440 0.00239 0.00000 0.00830 0.00830 2.62269 R3 2.61555 0.00206 0.00000 0.00766 0.00766 2.62322 R4 2.03012 0.00047 0.00000 0.00250 0.00250 2.03262 R5 2.02633 0.00057 0.00000 0.00268 0.00268 2.02901 R6 3.94013 -0.00122 0.00000 -0.09289 -0.09309 3.84703 R7 4.74268 -0.00051 0.00000 -0.06870 -0.06850 4.67418 R8 2.02883 0.00124 0.00000 0.00506 0.00500 2.03383 R9 2.02684 0.00055 0.00000 0.00228 0.00228 2.02913 R10 3.94013 -0.00122 0.00000 -0.09289 -0.09309 3.84703 R11 4.74268 -0.00051 0.00000 -0.06870 -0.06850 4.67418 R12 2.03129 0.00015 0.00000 0.00117 0.00117 2.03246 R13 2.61440 0.00239 0.00000 0.00830 0.00830 2.62269 R14 2.61555 0.00206 0.00000 0.00766 0.00766 2.62322 R15 2.03012 0.00047 0.00000 0.00250 0.00250 2.03262 R16 2.02633 0.00057 0.00000 0.00268 0.00268 2.02901 R17 2.02883 0.00124 0.00000 0.00506 0.00500 2.03383 R18 2.02684 0.00055 0.00000 0.00228 0.00228 2.02913 A1 2.07576 -0.00030 0.00000 -0.00701 -0.00697 2.06879 A2 2.07799 -0.00074 0.00000 -0.00989 -0.00983 2.06815 A3 2.09232 0.00079 0.00000 0.00438 0.00319 2.09551 A4 2.09166 0.00063 0.00000 -0.00980 -0.01060 2.08106 A5 2.07444 -0.00025 0.00000 -0.00119 -0.00201 2.07243 A6 1.74692 0.00022 0.00000 0.02851 0.02827 1.77518 A7 2.18137 0.00056 0.00000 0.03579 0.03545 2.21682 A8 2.00994 -0.00090 0.00000 -0.02132 -0.02198 1.98796 A9 1.73446 0.00055 0.00000 0.02502 0.02509 1.75955 A10 1.49229 0.00015 0.00000 0.02571 0.02562 1.51791 A11 1.66312 0.00028 0.00000 0.01230 0.01239 1.67551 A12 1.44214 0.00000 0.00000 -0.00406 -0.00401 1.43812 A13 2.09474 0.00049 0.00000 -0.01252 -0.01251 2.08223 A14 2.07263 -0.00041 0.00000 0.00097 0.00023 2.07286 A15 1.74238 0.00068 0.00000 0.02788 0.02747 1.76985 A16 2.00345 -0.00051 0.00000 -0.01331 -0.01381 1.98964 A17 1.66249 0.00020 0.00000 0.01423 0.01424 1.67673 A18 2.07576 -0.00030 0.00000 -0.00701 -0.00697 2.06879 A19 2.07799 -0.00074 0.00000 -0.00989 -0.00983 2.06815 A20 2.09232 0.00079 0.00000 0.00438 0.00319 2.09551 A21 1.74692 0.00022 0.00000 0.02851 0.02827 1.77518 A22 1.73446 0.00055 0.00000 0.02502 0.02509 1.75955 A23 1.66312 0.00028 0.00000 0.01230 0.01239 1.67551 A24 2.18137 0.00056 0.00000 0.03579 0.03545 2.21682 A25 1.49229 0.00015 0.00000 0.02571 0.02562 1.51791 A26 1.44214 0.00000 0.00000 -0.00406 -0.00401 1.43812 A27 2.09166 0.00063 0.00000 -0.00980 -0.01060 2.08106 A28 2.07444 -0.00025 0.00000 -0.00119 -0.00201 2.07243 A29 2.00994 -0.00090 0.00000 -0.02132 -0.02198 1.98796 A30 1.74238 0.00068 0.00000 0.02788 0.02747 1.76985 A31 1.66249 0.00020 0.00000 0.01423 0.01424 1.67673 A32 2.09474 0.00049 0.00000 -0.01252 -0.01251 2.08223 A33 2.07263 -0.00041 0.00000 0.00097 0.00023 2.07286 A34 2.00345 -0.00051 0.00000 -0.01331 -0.01381 1.98964 D1 -0.28209 -0.00085 0.00000 -0.04088 -0.04073 -0.32282 D2 -2.91998 0.00056 0.00000 0.03575 0.03547 -2.88451 D3 1.58596 0.00017 0.00000 0.00447 0.00426 1.59023 D4 1.58410 0.00038 0.00000 0.01702 0.01731 1.60141 D5 -3.13177 0.00023 0.00000 0.00882 0.00904 -3.12273 D6 0.51352 0.00165 0.00000 0.08545 0.08524 0.59876 D7 -1.26372 0.00126 0.00000 0.05417 0.05404 -1.20968 D8 -1.26559 0.00146 0.00000 0.06672 0.06708 -1.19850 D9 0.29710 0.00056 0.00000 0.01795 0.01772 0.31482 D10 2.92184 -0.00051 0.00000 -0.03882 -0.03866 2.88318 D11 -1.58809 0.00001 0.00000 -0.00518 -0.00513 -1.59323 D12 -3.13677 -0.00045 0.00000 -0.03133 -0.03156 3.11485 D13 -0.51203 -0.00152 0.00000 -0.08810 -0.08794 -0.59997 D14 1.26122 -0.00100 0.00000 -0.05446 -0.05441 1.20681 D15 0.99511 -0.00113 0.00000 -0.02290 -0.02321 0.97190 D16 -1.10645 -0.00090 0.00000 -0.03334 -0.03363 -1.14008 D17 3.13835 -0.00023 0.00000 -0.01648 -0.01639 3.12196 D18 1.03678 0.00001 0.00000 -0.02692 -0.02681 1.00998 D19 -1.10945 -0.00099 0.00000 -0.03094 -0.03112 -1.14057 D20 3.07217 -0.00076 0.00000 -0.04139 -0.04153 3.03063 D21 -0.99511 0.00113 0.00000 0.02290 0.02321 -0.97190 D22 -3.13835 0.00023 0.00000 0.01648 0.01639 -3.12196 D23 1.10945 0.00099 0.00000 0.03094 0.03112 1.14057 D24 1.10645 0.00090 0.00000 0.03334 0.03363 1.14008 D25 -1.03678 -0.00001 0.00000 0.02692 0.02681 -1.00998 D26 -3.07217 0.00076 0.00000 0.04139 0.04153 -3.03063 D27 -1.58596 -0.00017 0.00000 -0.00447 -0.00426 -1.59023 D28 -1.58410 -0.00038 0.00000 -0.01702 -0.01731 -1.60141 D29 0.28209 0.00085 0.00000 0.04088 0.04073 0.32282 D30 2.91998 -0.00056 0.00000 -0.03575 -0.03547 2.88451 D31 1.26372 -0.00126 0.00000 -0.05417 -0.05404 1.20968 D32 1.26559 -0.00146 0.00000 -0.06672 -0.06708 1.19850 D33 3.13177 -0.00023 0.00000 -0.00882 -0.00904 3.12273 D34 -0.51352 -0.00165 0.00000 -0.08545 -0.08524 -0.59876 D35 1.58809 -0.00001 0.00000 0.00518 0.00513 1.59323 D36 -0.29710 -0.00056 0.00000 -0.01795 -0.01772 -0.31482 D37 -2.92184 0.00051 0.00000 0.03882 0.03866 -2.88318 D38 -1.26122 0.00100 0.00000 0.05446 0.05441 -1.20681 D39 3.13677 0.00045 0.00000 0.03133 0.03156 -3.11485 D40 0.51203 0.00152 0.00000 0.08810 0.08794 0.59997 Item Value Threshold Converged? Maximum Force 0.002388 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.049776 0.001800 NO RMS Displacement 0.018429 0.001200 NO Predicted change in Energy=-1.128814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258500 -0.428953 1.353550 2 1 0 0.277615 -1.465504 1.639851 3 6 0 1.381951 0.111074 0.743293 4 1 0 2.325483 -0.396972 0.835956 5 1 0 1.467991 1.178984 0.672505 6 6 0 -0.972218 0.200410 1.226333 7 1 0 -1.840006 -0.242255 1.683852 8 1 0 -1.001908 1.272779 1.180273 9 6 0 -0.258500 0.428953 -1.353550 10 1 0 -0.277615 1.465504 -1.639851 11 6 0 -1.381951 -0.111074 -0.743293 12 1 0 -2.325483 0.396972 -0.835956 13 1 0 -1.467991 -1.178984 -0.672505 14 6 0 0.972218 -0.200410 -1.226333 15 1 0 1.840006 0.242255 -1.683852 16 1 0 1.001908 -1.272779 -1.180273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075533 0.000000 3 C 1.387870 2.123434 0.000000 4 H 2.131043 2.445766 1.075616 0.000000 5 H 2.124183 3.057135 1.073707 1.801567 0.000000 6 C 1.388146 2.123287 2.404874 3.374032 2.686811 7 H 2.132530 2.445934 3.374981 4.253723 3.739731 8 H 2.124746 3.057218 2.687618 3.738736 2.523297 9 C 2.886465 3.582853 2.681208 3.486123 2.765541 10 H 3.582853 4.433456 3.204374 4.046548 2.911395 11 C 2.681208 3.204374 3.146179 4.039905 3.433789 12 H 3.486123 4.046548 4.039905 5.005709 4.156614 13 H 2.765541 2.911395 3.433789 4.156614 3.998632 14 C 2.686526 3.209041 2.035763 2.474470 2.398772 15 H 3.489626 4.050248 2.473471 2.644567 2.562865 16 H 2.772175 2.918020 2.399914 2.565944 3.108241 6 7 8 9 10 6 C 0.000000 7 H 1.076258 0.000000 8 H 1.073768 1.803143 0.000000 9 C 2.686526 3.489626 2.772175 0.000000 10 H 3.209041 4.050248 2.918020 1.075533 0.000000 11 C 2.035763 2.473471 2.399914 1.387870 2.123434 12 H 2.474470 2.644567 2.565944 2.131043 2.445766 13 H 2.398772 2.562865 3.108241 2.124183 3.057135 14 C 3.155481 4.047163 3.443721 1.388146 2.123287 15 H 4.047163 5.011853 4.164333 2.132530 2.445934 16 H 3.443721 4.164333 4.008406 2.124746 3.057218 11 12 13 14 15 11 C 0.000000 12 H 1.075616 0.000000 13 H 1.073707 1.801567 0.000000 14 C 2.404874 3.374032 2.686811 0.000000 15 H 3.374981 4.253723 3.739731 1.076258 0.000000 16 H 2.687618 3.738736 2.523297 1.073768 1.803143 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 0.258500 -0.428953 1.353550 2 1 0 0.277615 -1.465504 1.639851 3 6 0 1.381951 0.111074 0.743293 4 1 0 2.325483 -0.396972 0.835956 5 1 0 1.467991 1.178984 0.672505 6 6 0 -0.972218 0.200410 1.226333 7 1 0 -1.840006 -0.242255 1.683852 8 1 0 -1.001908 1.272779 1.180273 9 6 0 -0.258500 0.428953 -1.353550 10 1 0 -0.277615 1.465504 -1.639851 11 6 0 -1.381951 -0.111074 -0.743293 12 1 0 -2.325483 0.396972 -0.835956 13 1 0 -1.467991 -1.178984 -0.672505 14 6 0 0.972218 -0.200410 -1.226333 15 1 0 1.840006 0.242255 -1.683852 16 1 0 1.001908 -1.272779 -1.180273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076838 3.9977693 2.4672601 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 231.5936493917 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= 7.81D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000367 -0.000414 0.000244 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619207807 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 -0.000170904 0.001467616 0.000130529 2 1 0.000064764 0.000007479 0.000102817 3 6 0.000973105 -0.000452005 -0.000853713 4 1 0.000071075 -0.000365020 -0.000583597 5 1 0.000335431 0.000242087 0.000321816 6 6 -0.001109995 -0.000770617 -0.001149666 7 1 0.000196868 -0.000022788 -0.000481914 8 1 -0.000238104 0.000173609 0.000428992 9 6 0.000170904 -0.001467616 -0.000130529 10 1 -0.000064764 -0.000007479 -0.000102817 11 6 -0.000973105 0.000452005 0.000853713 12 1 -0.000071075 0.000365020 0.000583597 13 1 -0.000335431 -0.000242087 -0.000321816 14 6 0.001109995 0.000770617 0.001149666 15 1 -0.000196868 0.000022788 0.000481914 16 1 0.000238104 -0.000173609 -0.000428992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467616 RMS 0.000596471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821188 RMS 0.000329979 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 --- -0.06239 0.01176 0.01204 0.01318 0.01415 Eigenvalues --- 0.01805 0.01821 0.02058 0.02648 0.03000 Eigenvalues --- 0.03270 0.03417 0.03604 0.04637 0.05419 Eigenvalues --- 0.06855 0.06868 0.07054 0.07275 0.07459 Eigenvalues --- 0.08313 0.08799 0.10436 0.11855 0.13731 Eigenvalues --- 0.13818 0.14071 0.15941 0.32987 0.34883 Eigenvalues --- 0.37906 0.39038 0.39079 0.39697 0.39774 Eigenvalues --- 0.39859 0.39902 0.40418 0.40422 0.43664 Eigenvalues --- 0.48143 0.53742 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D39 D9 1 -0.46782 0.46782 -0.26059 -0.26059 -0.23075 D36 R7 R11 R14 R3 1 -0.23075 -0.15356 0.15356 0.14592 -0.14592 RFO step: Lambda0=0.000000000D+00 Lambda=-2.25842347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00956498 RMS(Int)= 0.00007167 Iteration 2 RMS(Cart)= 0.00007024 RMS(Int)= 0.00003265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003265 ClnCor: largest displacement from symmetrization is 9.38D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 0.00002 0.00000 0.00067 0.00067 2.03313 R2 2.62269 0.00082 0.00000 0.00216 0.00216 2.62486 R3 2.62322 0.00074 0.00000 0.00179 0.00179 2.62500 R4 2.03262 0.00018 0.00000 0.00076 0.00076 2.03338 R5 2.02901 0.00025 0.00000 0.00123 0.00123 2.03024 R6 3.84703 -0.00052 0.00000 -0.02761 -0.02765 3.81938 R7 4.67418 -0.00052 0.00000 -0.02793 -0.02790 4.64628 R8 2.03383 -0.00002 0.00000 -0.00061 -0.00061 2.03323 R9 2.02913 0.00016 0.00000 0.00085 0.00085 2.02998 R10 3.84703 -0.00052 0.00000 -0.02761 -0.02765 3.81938 R11 4.67418 -0.00052 0.00000 -0.02793 -0.02790 4.64628 R12 2.03246 0.00002 0.00000 0.00067 0.00067 2.03313 R13 2.62269 0.00082 0.00000 0.00216 0.00216 2.62486 R14 2.62322 0.00074 0.00000 0.00179 0.00179 2.62500 R15 2.03262 0.00018 0.00000 0.00076 0.00076 2.03338 R16 2.02901 0.00025 0.00000 0.00123 0.00123 2.03024 R17 2.03383 -0.00002 0.00000 -0.00061 -0.00061 2.03323 R18 2.02913 0.00016 0.00000 0.00085 0.00085 2.02998 A1 2.06879 -0.00034 0.00000 -0.00620 -0.00620 2.06258 A2 2.06815 -0.00037 0.00000 -0.00637 -0.00636 2.06179 A3 2.09551 0.00071 0.00000 0.00883 0.00877 2.10428 A4 2.08106 0.00043 0.00000 -0.00164 -0.00164 2.07942 A5 2.07243 -0.00024 0.00000 0.00119 0.00117 2.07360 A6 1.77518 -0.00025 0.00000 0.00229 0.00226 1.77745 A7 2.21682 -0.00021 0.00000 0.00492 0.00482 2.22163 A8 1.98796 -0.00006 0.00000 -0.00299 -0.00299 1.98496 A9 1.75955 -0.00032 0.00000 -0.00492 -0.00494 1.75461 A10 1.51791 -0.00019 0.00000 0.00134 0.00140 1.51931 A11 1.67551 0.00034 0.00000 0.00899 0.00900 1.68451 A12 1.43812 0.00014 0.00000 -0.00137 -0.00136 1.43677 A13 2.08223 0.00005 0.00000 -0.00641 -0.00637 2.07586 A14 2.07286 -0.00026 0.00000 0.00136 0.00129 2.07416 A15 1.76985 -0.00011 0.00000 0.00512 0.00505 1.77489 A16 1.98964 0.00008 0.00000 -0.00218 -0.00224 1.98740 A17 1.67673 0.00037 0.00000 0.00998 0.00996 1.68669 A18 2.06879 -0.00034 0.00000 -0.00620 -0.00620 2.06258 A19 2.06815 -0.00037 0.00000 -0.00637 -0.00636 2.06179 A20 2.09551 0.00071 0.00000 0.00883 0.00877 2.10428 A21 1.77518 -0.00025 0.00000 0.00229 0.00226 1.77745 A22 1.75955 -0.00032 0.00000 -0.00492 -0.00494 1.75461 A23 1.67551 0.00034 0.00000 0.00899 0.00900 1.68451 A24 2.21682 -0.00021 0.00000 0.00492 0.00482 2.22163 A25 1.51791 -0.00019 0.00000 0.00134 0.00140 1.51931 A26 1.43812 0.00014 0.00000 -0.00137 -0.00136 1.43677 A27 2.08106 0.00043 0.00000 -0.00164 -0.00164 2.07942 A28 2.07243 -0.00024 0.00000 0.00119 0.00117 2.07360 A29 1.98796 -0.00006 0.00000 -0.00299 -0.00299 1.98496 A30 1.76985 -0.00011 0.00000 0.00512 0.00505 1.77489 A31 1.67673 0.00037 0.00000 0.00998 0.00996 1.68669 A32 2.08223 0.00005 0.00000 -0.00641 -0.00637 2.07586 A33 2.07286 -0.00026 0.00000 0.00136 0.00129 2.07416 A34 1.98964 0.00008 0.00000 -0.00218 -0.00224 1.98740 D1 -0.32282 0.00027 0.00000 0.00351 0.00351 -0.31931 D2 -2.88451 0.00006 0.00000 0.01089 0.01087 -2.87364 D3 1.59023 -0.00010 0.00000 -0.00165 -0.00168 1.58854 D4 1.60141 0.00023 0.00000 0.00820 0.00822 1.60963 D5 -3.12273 0.00037 0.00000 0.01697 0.01700 -3.10574 D6 0.59876 0.00016 0.00000 0.02435 0.02435 0.62311 D7 -1.20968 0.00000 0.00000 0.01181 0.01180 -1.19789 D8 -1.19850 0.00033 0.00000 0.02166 0.02170 -1.17680 D9 0.31482 0.00009 0.00000 0.00202 0.00199 0.31681 D10 2.88318 -0.00011 0.00000 -0.01229 -0.01228 2.87090 D11 -1.59323 0.00018 0.00000 0.00318 0.00317 -1.59006 D12 3.11485 0.00000 0.00000 -0.01141 -0.01146 3.10340 D13 -0.59997 -0.00021 0.00000 -0.02572 -0.02572 -0.62569 D14 1.20681 0.00008 0.00000 -0.01025 -0.01028 1.19653 D15 0.97190 -0.00063 0.00000 -0.01251 -0.01248 0.95942 D16 -1.14008 -0.00045 0.00000 -0.01818 -0.01817 -1.15825 D17 3.12196 -0.00037 0.00000 -0.01530 -0.01527 3.10669 D18 1.00998 -0.00019 0.00000 -0.02096 -0.02096 0.98902 D19 -1.14057 -0.00041 0.00000 -0.01707 -0.01707 -1.15764 D20 3.03063 -0.00023 0.00000 -0.02274 -0.02276 3.00787 D21 -0.97190 0.00063 0.00000 0.01251 0.01248 -0.95942 D22 -3.12196 0.00037 0.00000 0.01530 0.01527 -3.10669 D23 1.14057 0.00041 0.00000 0.01707 0.01707 1.15764 D24 1.14008 0.00045 0.00000 0.01818 0.01817 1.15825 D25 -1.00998 0.00019 0.00000 0.02096 0.02096 -0.98902 D26 -3.03063 0.00023 0.00000 0.02274 0.02276 -3.00787 D27 -1.59023 0.00010 0.00000 0.00165 0.00168 -1.58854 D28 -1.60141 -0.00023 0.00000 -0.00820 -0.00822 -1.60963 D29 0.32282 -0.00027 0.00000 -0.00351 -0.00351 0.31931 D30 2.88451 -0.00006 0.00000 -0.01089 -0.01087 2.87364 D31 1.20968 0.00000 0.00000 -0.01181 -0.01180 1.19789 D32 1.19850 -0.00033 0.00000 -0.02166 -0.02170 1.17680 D33 3.12273 -0.00037 0.00000 -0.01697 -0.01700 3.10574 D34 -0.59876 -0.00016 0.00000 -0.02435 -0.02435 -0.62311 D35 1.59323 -0.00018 0.00000 -0.00318 -0.00317 1.59006 D36 -0.31482 -0.00009 0.00000 -0.00202 -0.00199 -0.31681 D37 -2.88318 0.00011 0.00000 0.01229 0.01228 -2.87090 D38 -1.20681 -0.00008 0.00000 0.01025 0.01028 -1.19653 D39 -3.11485 0.00000 0.00000 0.01141 0.01146 -3.10340 D40 0.59997 0.00021 0.00000 0.02572 0.02572 0.62569 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.030840 0.001800 NO RMS Displacement 0.009568 0.001200 NO Predicted change in Energy=-1.145513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258117 -0.419287 1.351105 2 1 0 0.276807 -1.456048 1.638002 3 6 0 1.384975 0.111611 0.736530 4 1 0 2.324027 -0.405897 0.826986 5 1 0 1.484311 1.179353 0.670924 6 6 0 -0.977498 0.201336 1.218208 7 1 0 -1.839521 -0.251689 1.675730 8 1 0 -1.017371 1.274242 1.183189 9 6 0 -0.258117 0.419287 -1.351105 10 1 0 -0.276807 1.456048 -1.638002 11 6 0 -1.384975 -0.111611 -0.736530 12 1 0 -2.324027 0.405897 -0.826986 13 1 0 -1.484311 -1.179353 -0.670924 14 6 0 0.977498 -0.201336 -1.218208 15 1 0 1.839521 0.251689 -1.675730 16 1 0 1.017371 -1.274242 -1.183189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 C 1.389016 2.120906 0.000000 4 H 2.131400 2.439605 1.076018 0.000000 5 H 2.126464 3.055920 1.074359 1.800694 0.000000 6 C 1.389092 2.120479 2.412746 3.379623 2.704911 7 H 2.129214 2.435313 3.378085 4.251973 3.755713 8 H 2.126759 3.055526 2.706009 3.756953 2.555355 9 C 2.876047 3.569004 2.674441 3.477424 2.775312 10 H 3.569004 4.418031 3.194908 4.038236 2.917060 11 C 2.674441 3.194908 3.145212 4.035825 3.446784 12 H 3.477424 4.038236 4.035825 4.999904 4.164782 13 H 2.775312 2.917060 3.446784 4.164782 4.022036 14 C 2.677010 3.197374 2.021131 2.457194 2.394155 15 H 3.480342 4.042185 2.458705 2.632632 2.548238 16 H 2.780300 2.922432 2.396047 2.549937 3.110610 6 7 8 9 10 6 C 0.000000 7 H 1.075937 0.000000 8 H 1.074218 1.801941 0.000000 9 C 2.677010 3.480342 2.780300 0.000000 10 H 3.197374 4.042185 2.922432 1.075887 0.000000 11 C 2.021131 2.458705 2.396047 1.389016 2.120906 12 H 2.457194 2.632632 2.549937 2.131400 2.439605 13 H 2.394155 2.548238 3.110610 2.126464 3.055920 14 C 3.149647 4.038936 3.453048 1.389092 2.120479 15 H 4.038936 5.002101 4.169037 2.129214 2.435313 16 H 3.453048 4.169037 4.029230 2.126759 3.055526 11 12 13 14 15 11 C 0.000000 12 H 1.076018 0.000000 13 H 1.074359 1.800694 0.000000 14 C 2.412746 3.379623 2.704911 0.000000 15 H 3.378085 4.251973 3.755713 1.075937 0.000000 16 H 2.706009 3.756953 2.555355 1.074218 1.801941 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 0.258117 -0.419287 1.351105 2 1 0 0.276807 -1.456048 1.638002 3 6 0 1.384975 0.111611 0.736530 4 1 0 2.324027 -0.405897 0.826986 5 1 0 1.484311 1.179353 0.670924 6 6 0 -0.977498 0.201336 1.218208 7 1 0 -1.839521 -0.251689 1.675730 8 1 0 -1.017371 1.274242 1.183189 9 6 0 -0.258117 0.419287 -1.351105 10 1 0 -0.276807 1.456048 -1.638002 11 6 0 -1.384975 -0.111611 -0.736530 12 1 0 -2.324027 0.405897 -0.826986 13 1 0 -1.484311 -1.179353 -0.670924 14 6 0 0.977498 -0.201336 -1.218208 15 1 0 1.839521 0.251689 -1.675730 16 1 0 1.017371 -1.274242 -1.183189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888265 4.0358290 2.4724521 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 231.7712323898 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: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001044 0.000094 -0.000200 Ang= 0.12 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315118 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000240277 -0.000494753 0.000391825 2 1 0.000067221 0.000011488 0.000081287 3 6 0.000224703 0.000247646 -0.000100822 4 1 -0.000171215 -0.000211477 0.000075591 5 1 -0.000034785 -0.000024999 -0.000140840 6 6 0.000306811 -0.000197942 -0.000044638 7 1 -0.000122705 0.000056116 -0.000102488 8 1 -0.000146942 0.000019457 -0.000242585 9 6 -0.000240277 0.000494753 -0.000391825 10 1 -0.000067221 -0.000011488 -0.000081287 11 6 -0.000224703 -0.000247646 0.000100822 12 1 0.000171215 0.000211477 -0.000075591 13 1 0.000034785 0.000024999 0.000140840 14 6 -0.000306811 0.000197942 0.000044638 15 1 0.000122705 -0.000056116 0.000102488 16 1 0.000146942 -0.000019457 0.000242585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494753 RMS 0.000197436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317585 RMS 0.000136061 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06231 0.00863 0.01176 0.01331 0.01415 Eigenvalues --- 0.01818 0.01868 0.02057 0.02644 0.02999 Eigenvalues --- 0.03265 0.03402 0.03600 0.04630 0.05526 Eigenvalues --- 0.06851 0.06865 0.07053 0.07282 0.07452 Eigenvalues --- 0.08352 0.08795 0.10424 0.11880 0.13678 Eigenvalues --- 0.13832 0.14118 0.15906 0.32979 0.34879 Eigenvalues --- 0.37905 0.39038 0.39078 0.39697 0.39774 Eigenvalues --- 0.39858 0.39902 0.40418 0.40423 0.43669 Eigenvalues --- 0.48144 0.53733 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D39 D9 1 0.46914 -0.46914 -0.25974 -0.25974 -0.22977 D36 R11 R7 R14 R3 1 -0.22977 0.15313 -0.15313 0.14630 -0.14630 RFO step: Lambda0=0.000000000D+00 Lambda=-2.54838145D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00359360 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00001 0.00000 -0.00009 -0.00009 2.03304 R2 2.62486 0.00004 0.00000 0.00113 0.00113 2.62599 R3 2.62500 0.00024 0.00000 0.00095 0.00095 2.62596 R4 2.03338 -0.00004 0.00000 0.00009 0.00009 2.03347 R5 2.03024 -0.00002 0.00000 -0.00023 -0.00023 2.03002 R6 3.81938 0.00008 0.00000 -0.00810 -0.00809 3.81129 R7 4.64628 -0.00013 0.00000 -0.01179 -0.01180 4.63448 R8 2.03323 0.00009 0.00000 0.00034 0.00034 2.03357 R9 2.02998 0.00003 0.00000 0.00006 0.00006 2.03004 R10 3.81938 0.00008 0.00000 -0.00810 -0.00809 3.81129 R11 4.64628 -0.00013 0.00000 -0.01179 -0.01180 4.63448 R12 2.03313 0.00001 0.00000 -0.00009 -0.00009 2.03304 R13 2.62486 0.00004 0.00000 0.00113 0.00113 2.62599 R14 2.62500 0.00024 0.00000 0.00095 0.00095 2.62596 R15 2.03338 -0.00004 0.00000 0.00009 0.00009 2.03347 R16 2.03024 -0.00002 0.00000 -0.00023 -0.00023 2.03002 R17 2.03323 0.00009 0.00000 0.00034 0.00034 2.03357 R18 2.02998 0.00003 0.00000 0.00006 0.00006 2.03004 A1 2.06258 0.00012 0.00000 0.00136 0.00137 2.06395 A2 2.06179 0.00014 0.00000 0.00161 0.00161 2.06340 A3 2.10428 -0.00029 0.00000 -0.00332 -0.00333 2.10094 A4 2.07942 -0.00025 0.00000 -0.00317 -0.00317 2.07625 A5 2.07360 0.00015 0.00000 0.00116 0.00116 2.07476 A6 1.77745 0.00000 0.00000 0.00207 0.00208 1.77952 A7 2.22163 0.00006 0.00000 0.00368 0.00369 2.22532 A8 1.98496 0.00012 0.00000 0.00103 0.00103 1.98599 A9 1.75461 0.00016 0.00000 0.00182 0.00182 1.75643 A10 1.51931 0.00006 0.00000 0.00037 0.00037 1.51968 A11 1.68451 -0.00019 0.00000 -0.00209 -0.00209 1.68241 A12 1.43677 -0.00010 0.00000 -0.00198 -0.00198 1.43479 A13 2.07586 0.00014 0.00000 0.00170 0.00170 2.07755 A14 2.07416 0.00011 0.00000 0.00168 0.00168 2.07584 A15 1.77489 0.00029 0.00000 0.00507 0.00507 1.77996 A16 1.98740 -0.00016 0.00000 -0.00207 -0.00208 1.98533 A17 1.68669 -0.00032 0.00000 -0.00504 -0.00505 1.68165 A18 2.06258 0.00012 0.00000 0.00136 0.00137 2.06395 A19 2.06179 0.00014 0.00000 0.00161 0.00161 2.06340 A20 2.10428 -0.00029 0.00000 -0.00332 -0.00333 2.10094 A21 1.77745 0.00000 0.00000 0.00207 0.00208 1.77952 A22 1.75461 0.00016 0.00000 0.00182 0.00182 1.75643 A23 1.68451 -0.00019 0.00000 -0.00209 -0.00209 1.68241 A24 2.22163 0.00006 0.00000 0.00368 0.00369 2.22532 A25 1.51931 0.00006 0.00000 0.00037 0.00037 1.51968 A26 1.43677 -0.00010 0.00000 -0.00198 -0.00198 1.43479 A27 2.07942 -0.00025 0.00000 -0.00317 -0.00317 2.07625 A28 2.07360 0.00015 0.00000 0.00116 0.00116 2.07476 A29 1.98496 0.00012 0.00000 0.00103 0.00103 1.98599 A30 1.77489 0.00029 0.00000 0.00507 0.00507 1.77996 A31 1.68669 -0.00032 0.00000 -0.00504 -0.00505 1.68165 A32 2.07586 0.00014 0.00000 0.00170 0.00170 2.07755 A33 2.07416 0.00011 0.00000 0.00168 0.00168 2.07584 A34 1.98740 -0.00016 0.00000 -0.00207 -0.00208 1.98533 D1 -0.31931 0.00009 0.00000 0.00327 0.00327 -0.31604 D2 -2.87364 0.00001 0.00000 0.00473 0.00473 -2.86891 D3 1.58854 0.00018 0.00000 0.00553 0.00553 1.59407 D4 1.60963 -0.00002 0.00000 0.00383 0.00383 1.61346 D5 -3.10574 0.00014 0.00000 0.00402 0.00402 -3.10172 D6 0.62311 0.00006 0.00000 0.00549 0.00549 0.62860 D7 -1.19789 0.00023 0.00000 0.00629 0.00629 -1.19160 D8 -1.17680 0.00002 0.00000 0.00459 0.00458 -1.17222 D9 0.31681 0.00003 0.00000 -0.00332 -0.00332 0.31349 D10 2.87090 0.00013 0.00000 -0.00161 -0.00161 2.86929 D11 -1.59006 -0.00003 0.00000 -0.00390 -0.00389 -1.59395 D12 3.10340 -0.00002 0.00000 -0.00412 -0.00412 3.09928 D13 -0.62569 0.00008 0.00000 -0.00242 -0.00242 -0.62811 D14 1.19653 -0.00008 0.00000 -0.00470 -0.00469 1.19184 D15 0.95942 0.00020 0.00000 0.00079 0.00077 0.96020 D16 -1.15825 0.00010 0.00000 -0.00073 -0.00074 -1.15898 D17 3.10669 -0.00001 0.00000 -0.00123 -0.00124 3.10545 D18 0.98902 -0.00010 0.00000 -0.00275 -0.00275 0.98627 D19 -1.15764 0.00010 0.00000 -0.00032 -0.00033 -1.15797 D20 3.00787 0.00000 0.00000 -0.00184 -0.00184 3.00603 D21 -0.95942 -0.00020 0.00000 -0.00079 -0.00077 -0.96020 D22 -3.10669 0.00001 0.00000 0.00123 0.00124 -3.10545 D23 1.15764 -0.00010 0.00000 0.00032 0.00033 1.15797 D24 1.15825 -0.00010 0.00000 0.00073 0.00074 1.15898 D25 -0.98902 0.00010 0.00000 0.00275 0.00275 -0.98627 D26 -3.00787 0.00000 0.00000 0.00184 0.00184 -3.00603 D27 -1.58854 -0.00018 0.00000 -0.00553 -0.00553 -1.59407 D28 -1.60963 0.00002 0.00000 -0.00383 -0.00383 -1.61346 D29 0.31931 -0.00009 0.00000 -0.00327 -0.00327 0.31604 D30 2.87364 -0.00001 0.00000 -0.00473 -0.00473 2.86891 D31 1.19789 -0.00023 0.00000 -0.00629 -0.00629 1.19160 D32 1.17680 -0.00002 0.00000 -0.00459 -0.00458 1.17222 D33 3.10574 -0.00014 0.00000 -0.00402 -0.00402 3.10172 D34 -0.62311 -0.00006 0.00000 -0.00549 -0.00549 -0.62860 D35 1.59006 0.00003 0.00000 0.00390 0.00389 1.59395 D36 -0.31681 -0.00003 0.00000 0.00332 0.00332 -0.31349 D37 -2.87090 -0.00013 0.00000 0.00161 0.00161 -2.86929 D38 -1.19653 0.00008 0.00000 0.00470 0.00469 -1.19184 D39 -3.10340 0.00002 0.00000 0.00412 0.00412 -3.09928 D40 0.62569 -0.00008 0.00000 0.00242 0.00242 0.62811 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.011292 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-1.276790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260041 -0.421521 1.352870 2 1 0 0.280204 -1.457031 1.643978 3 6 0 1.385363 0.110104 0.734768 4 1 0 2.323662 -0.408848 0.825306 5 1 0 1.485247 1.177637 0.668547 6 6 0 -0.975915 0.198643 1.215799 7 1 0 -1.840191 -0.252941 1.670912 8 1 0 -1.017797 1.271399 1.177662 9 6 0 -0.260041 0.421521 -1.352870 10 1 0 -0.280204 1.457031 -1.643978 11 6 0 -1.385363 -0.110104 -0.734768 12 1 0 -2.323662 0.408848 -0.825306 13 1 0 -1.485247 -1.177637 -0.668547 14 6 0 0.975915 -0.198643 -1.215799 15 1 0 1.840191 0.252941 -1.670912 16 1 0 1.017797 -1.271399 -1.177662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.389613 2.122251 0.000000 4 H 2.130027 2.438162 1.076064 0.000000 5 H 2.127612 3.056971 1.074238 1.801234 0.000000 6 C 1.389597 2.121893 2.411403 3.377683 2.704669 7 H 2.130855 2.438572 3.378219 4.251709 3.756305 8 H 2.128273 3.057219 2.705539 3.756692 2.556016 9 C 2.881359 3.577977 2.676298 3.479869 2.775585 10 H 3.577977 4.429048 3.201056 4.044625 2.922782 11 C 2.676298 3.201056 3.144035 4.034842 3.444993 12 H 3.479869 4.044625 4.034842 4.999078 4.162983 13 H 2.775585 2.922782 3.444993 4.162983 4.019823 14 C 2.675857 3.200918 2.016850 2.454938 2.388373 15 H 3.477790 4.043025 2.452462 2.627321 2.540495 16 H 2.774902 2.922354 2.387687 2.541882 3.102383 6 7 8 9 10 6 C 0.000000 7 H 1.076117 0.000000 8 H 1.074251 1.800900 0.000000 9 C 2.675857 3.477790 2.774902 0.000000 10 H 3.200918 4.043025 2.922354 1.075840 0.000000 11 C 2.016850 2.452462 2.387687 1.389613 2.122251 12 H 2.454938 2.627321 2.541882 2.130027 2.438162 13 H 2.388373 2.540495 3.102383 2.127612 3.056971 14 C 3.143270 4.033175 3.444498 1.389597 2.121893 15 H 4.033175 4.996890 4.161697 2.130855 2.438572 16 H 3.444498 4.161697 4.019580 2.128273 3.057219 11 12 13 14 15 11 C 0.000000 12 H 1.076064 0.000000 13 H 1.074238 1.801234 0.000000 14 C 2.411403 3.377683 2.704669 0.000000 15 H 3.378219 4.251709 3.756305 1.076117 0.000000 16 H 2.705539 3.756692 2.556016 1.074251 1.800900 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 0.260041 -0.421521 1.352870 2 1 0 0.280204 -1.457031 1.643978 3 6 0 1.385363 0.110104 0.734768 4 1 0 2.323662 -0.408848 0.825306 5 1 0 1.485247 1.177637 0.668547 6 6 0 -0.975915 0.198643 1.215799 7 1 0 -1.840191 -0.252941 1.670912 8 1 0 -1.017797 1.271399 1.177662 9 6 0 -0.260041 0.421521 -1.352870 10 1 0 -0.280204 1.457031 -1.643978 11 6 0 -1.385363 -0.110104 -0.734768 12 1 0 -2.323662 0.408848 -0.825306 13 1 0 -1.485247 -1.177637 -0.668547 14 6 0 0.975915 -0.198643 -1.215799 15 1 0 1.840191 0.252941 -1.670912 16 1 0 1.017797 -1.271399 -1.177662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938316 4.0376192 2.4735002 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 231.8198990930 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= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000389 -0.000173 -0.000019 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (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) = -231.619315268 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 -0.000224506 0.000448889 -0.000431169 2 1 0.000019313 0.000016750 -0.000091471 3 6 0.000140300 0.000017359 0.000393897 4 1 0.000015728 0.000029988 -0.000043808 5 1 -0.000018805 0.000007363 0.000123675 6 6 -0.000369546 0.000032290 0.000164187 7 1 0.000145710 0.000008333 0.000168600 8 1 0.000188933 -0.000003999 0.000168164 9 6 0.000224506 -0.000448889 0.000431169 10 1 -0.000019313 -0.000016750 0.000091471 11 6 -0.000140300 -0.000017359 -0.000393897 12 1 -0.000015728 -0.000029988 0.000043808 13 1 0.000018805 -0.000007363 -0.000123675 14 6 0.000369546 -0.000032290 -0.000164187 15 1 -0.000145710 -0.000008333 -0.000168600 16 1 -0.000188933 0.000003999 -0.000168164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448889 RMS 0.000195685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282716 RMS 0.000116483 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06232 0.00487 0.01176 0.01344 0.01415 Eigenvalues --- 0.01818 0.02045 0.02057 0.02641 0.02998 Eigenvalues --- 0.03254 0.03386 0.03599 0.04630 0.06303 Eigenvalues --- 0.06827 0.06861 0.07049 0.07264 0.07449 Eigenvalues --- 0.08689 0.08946 0.10412 0.12003 0.13665 Eigenvalues --- 0.13853 0.15245 0.15875 0.32964 0.34880 Eigenvalues --- 0.37932 0.39047 0.39078 0.39697 0.39774 Eigenvalues --- 0.39865 0.39901 0.40418 0.40422 0.43674 Eigenvalues --- 0.48176 0.53758 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D39 D9 1 -0.46922 0.46922 -0.25983 -0.25983 -0.22983 D36 R7 R11 R14 R3 1 -0.22983 -0.15305 0.15305 0.14637 -0.14637 RFO step: Lambda0=0.000000000D+00 Lambda=-1.41117261D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193329 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 ClnCor: largest displacement from symmetrization is 4.97D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 -0.00004 0.00000 0.00001 0.00001 2.03306 R2 2.62599 -0.00004 0.00000 -0.00061 -0.00061 2.62537 R3 2.62596 -0.00015 0.00000 -0.00052 -0.00052 2.62543 R4 2.03347 0.00000 0.00000 -0.00011 -0.00011 2.03335 R5 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R6 3.81129 0.00008 0.00000 0.00662 0.00662 3.81791 R7 4.63448 0.00017 0.00000 0.00887 0.00887 4.64335 R8 2.03357 -0.00011 0.00000 -0.00019 -0.00019 2.03338 R9 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03001 R10 3.81129 0.00008 0.00000 0.00662 0.00662 3.81791 R11 4.63448 0.00017 0.00000 0.00887 0.00887 4.64335 R12 2.03304 -0.00004 0.00000 0.00001 0.00001 2.03306 R13 2.62599 -0.00004 0.00000 -0.00061 -0.00061 2.62537 R14 2.62596 -0.00015 0.00000 -0.00052 -0.00052 2.62543 R15 2.03347 0.00000 0.00000 -0.00011 -0.00011 2.03335 R16 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R17 2.03357 -0.00011 0.00000 -0.00019 -0.00019 2.03338 R18 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03001 A1 2.06395 -0.00017 0.00000 -0.00078 -0.00078 2.06317 A2 2.06340 -0.00009 0.00000 -0.00052 -0.00052 2.06288 A3 2.10094 0.00028 0.00000 0.00180 0.00180 2.10274 A4 2.07625 0.00014 0.00000 0.00102 0.00102 2.07727 A5 2.07476 -0.00012 0.00000 -0.00012 -0.00013 2.07463 A6 1.77952 -0.00008 0.00000 -0.00182 -0.00182 1.77770 A7 2.22532 -0.00014 0.00000 -0.00296 -0.00296 2.22237 A8 1.98599 -0.00002 0.00000 0.00037 0.00037 1.98636 A9 1.75643 -0.00010 0.00000 -0.00093 -0.00093 1.75550 A10 1.51968 0.00001 0.00000 0.00000 0.00000 1.51968 A11 1.68241 0.00017 0.00000 0.00055 0.00055 1.68296 A12 1.43479 0.00011 0.00000 0.00099 0.00099 1.43577 A13 2.07755 -0.00006 0.00000 -0.00036 -0.00036 2.07719 A14 2.07584 -0.00018 0.00000 -0.00098 -0.00099 2.07486 A15 1.77996 -0.00020 0.00000 -0.00265 -0.00264 1.77732 A16 1.98533 0.00015 0.00000 0.00104 0.00104 1.98637 A17 1.68165 0.00028 0.00000 0.00159 0.00159 1.68323 A18 2.06395 -0.00017 0.00000 -0.00078 -0.00078 2.06317 A19 2.06340 -0.00009 0.00000 -0.00052 -0.00052 2.06288 A20 2.10094 0.00028 0.00000 0.00180 0.00180 2.10274 A21 1.77952 -0.00008 0.00000 -0.00182 -0.00182 1.77770 A22 1.75643 -0.00010 0.00000 -0.00093 -0.00093 1.75550 A23 1.68241 0.00017 0.00000 0.00055 0.00055 1.68296 A24 2.22532 -0.00014 0.00000 -0.00296 -0.00296 2.22237 A25 1.51968 0.00001 0.00000 0.00000 0.00000 1.51968 A26 1.43479 0.00011 0.00000 0.00099 0.00099 1.43577 A27 2.07625 0.00014 0.00000 0.00102 0.00102 2.07727 A28 2.07476 -0.00012 0.00000 -0.00012 -0.00013 2.07463 A29 1.98599 -0.00002 0.00000 0.00037 0.00037 1.98636 A30 1.77996 -0.00020 0.00000 -0.00265 -0.00264 1.77732 A31 1.68165 0.00028 0.00000 0.00159 0.00159 1.68323 A32 2.07755 -0.00006 0.00000 -0.00036 -0.00036 2.07719 A33 2.07584 -0.00018 0.00000 -0.00098 -0.00099 2.07486 A34 1.98533 0.00015 0.00000 0.00104 0.00104 1.98637 D1 -0.31604 0.00000 0.00000 -0.00043 -0.00043 -0.31647 D2 -2.86891 0.00000 0.00000 -0.00286 -0.00286 -2.87177 D3 1.59407 -0.00012 0.00000 -0.00234 -0.00234 1.59173 D4 1.61346 0.00004 0.00000 -0.00199 -0.00199 1.61147 D5 -3.10172 -0.00006 0.00000 -0.00186 -0.00186 -3.10358 D6 0.62860 -0.00006 0.00000 -0.00430 -0.00430 0.62430 D7 -1.19160 -0.00017 0.00000 -0.00377 -0.00378 -1.19538 D8 -1.17222 -0.00002 0.00000 -0.00342 -0.00342 -1.17563 D9 0.31349 0.00003 0.00000 0.00228 0.00228 0.31578 D10 2.86929 -0.00008 0.00000 0.00206 0.00206 2.87135 D11 -1.59395 0.00007 0.00000 0.00196 0.00196 -1.59199 D12 3.09928 0.00007 0.00000 0.00366 0.00366 3.10294 D13 -0.62811 -0.00003 0.00000 0.00344 0.00344 -0.62467 D14 1.19184 0.00011 0.00000 0.00334 0.00334 1.19518 D15 0.96020 -0.00020 0.00000 -0.00016 -0.00017 0.96003 D16 -1.15898 -0.00005 0.00000 0.00106 0.00106 -1.15792 D17 3.10545 -0.00011 0.00000 -0.00006 -0.00007 3.10538 D18 0.98627 0.00004 0.00000 0.00116 0.00116 0.98743 D19 -1.15797 -0.00011 0.00000 0.00027 0.00027 -1.15770 D20 3.00603 0.00004 0.00000 0.00149 0.00149 3.00753 D21 -0.96020 0.00020 0.00000 0.00016 0.00017 -0.96003 D22 -3.10545 0.00011 0.00000 0.00006 0.00007 -3.10538 D23 1.15797 0.00011 0.00000 -0.00027 -0.00027 1.15770 D24 1.15898 0.00005 0.00000 -0.00106 -0.00106 1.15792 D25 -0.98627 -0.00004 0.00000 -0.00116 -0.00116 -0.98743 D26 -3.00603 -0.00004 0.00000 -0.00149 -0.00149 -3.00753 D27 -1.59407 0.00012 0.00000 0.00234 0.00234 -1.59173 D28 -1.61346 -0.00004 0.00000 0.00199 0.00199 -1.61147 D29 0.31604 0.00000 0.00000 0.00043 0.00043 0.31647 D30 2.86891 0.00000 0.00000 0.00286 0.00286 2.87177 D31 1.19160 0.00017 0.00000 0.00377 0.00378 1.19538 D32 1.17222 0.00002 0.00000 0.00342 0.00342 1.17563 D33 3.10172 0.00006 0.00000 0.00186 0.00186 3.10358 D34 -0.62860 0.00006 0.00000 0.00430 0.00430 -0.62430 D35 1.59395 -0.00007 0.00000 -0.00196 -0.00196 1.59199 D36 -0.31349 -0.00003 0.00000 -0.00228 -0.00228 -0.31578 D37 -2.86929 0.00008 0.00000 -0.00206 -0.00206 -2.87135 D38 -1.19184 -0.00011 0.00000 -0.00334 -0.00334 -1.19518 D39 -3.09928 -0.00007 0.00000 -0.00366 -0.00366 -3.10294 D40 0.62811 0.00003 0.00000 -0.00344 -0.00344 0.62467 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.006166 0.001800 NO RMS Displacement 0.001934 0.001200 NO Predicted change in Energy=-7.056417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259279 -0.420655 1.352022 2 1 0 0.279077 -1.456810 1.640875 3 6 0 1.385528 0.111182 0.736527 4 1 0 2.323839 -0.407634 0.827000 5 1 0 1.484893 1.178762 0.670172 6 6 0 -0.976514 0.199751 1.217405 7 1 0 -1.839752 -0.251906 1.674174 8 1 0 -1.017133 1.272559 1.179816 9 6 0 -0.259279 0.420655 -1.352022 10 1 0 -0.279077 1.456810 -1.640875 11 6 0 -1.385528 -0.111182 -0.736527 12 1 0 -2.323839 0.407634 -0.827000 13 1 0 -1.484893 -1.178762 -0.670172 14 6 0 0.976514 -0.199751 -1.217405 15 1 0 1.839752 0.251906 -1.674174 16 1 0 1.017133 -1.272559 -1.179816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389288 2.121480 0.000000 4 H 2.130311 2.438076 1.076004 0.000000 5 H 2.127248 3.056550 1.074246 1.801410 0.000000 6 C 1.389320 2.121328 2.412121 3.378411 2.704894 7 H 2.130303 2.437692 3.378380 4.251759 3.756075 8 H 2.127406 3.056500 2.705195 3.756277 2.555125 9 C 2.878986 3.573813 2.676416 3.479469 2.775993 10 H 3.573813 4.423868 3.199010 4.042491 2.920589 11 C 2.676416 3.199010 3.146122 4.036323 3.447039 12 H 3.479469 4.042491 4.036323 5.000130 4.164446 13 H 2.775993 2.920589 3.447039 4.164446 4.021701 14 C 2.676786 3.199435 2.020352 2.457254 2.392007 15 H 3.479669 4.042891 2.457154 2.631579 2.545771 16 H 2.776740 2.921467 2.392242 2.546152 3.106482 6 7 8 9 10 6 C 0.000000 7 H 1.076017 0.000000 8 H 1.074235 1.801412 0.000000 9 C 2.676786 3.479669 2.776740 0.000000 10 H 3.199435 4.042891 2.921467 1.075847 0.000000 11 C 2.020352 2.457154 2.392242 1.389288 2.121480 12 H 2.457254 2.631579 2.546152 2.130311 2.438076 13 H 2.392007 2.545771 3.106482 2.127248 3.056550 14 C 3.146779 4.036745 3.448041 1.389320 2.121328 15 H 4.036745 5.000402 4.165187 2.130303 2.437692 16 H 3.448041 4.165187 4.022899 2.127406 3.056500 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074246 1.801410 0.000000 14 C 2.412121 3.378411 2.704894 0.000000 15 H 3.378380 4.251759 3.756075 1.076017 0.000000 16 H 2.705195 3.756277 2.555125 1.074235 1.801412 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 0.259279 -0.420655 1.352022 2 1 0 0.279077 -1.456810 1.640875 3 6 0 1.385528 0.111182 0.736527 4 1 0 2.323839 -0.407634 0.827000 5 1 0 1.484893 1.178762 0.670172 6 6 0 -0.976514 0.199751 1.217405 7 1 0 -1.839752 -0.251906 1.674174 8 1 0 -1.017133 1.272559 1.179816 9 6 0 -0.259279 0.420655 -1.352022 10 1 0 -0.279077 1.456810 -1.640875 11 6 0 -1.385528 -0.111182 -0.736527 12 1 0 -2.323839 0.407634 -0.827000 13 1 0 -1.484893 -1.178762 -0.670172 14 6 0 0.976514 -0.199751 -1.217405 15 1 0 1.839752 0.251906 -1.674174 16 1 0 1.017133 -1.272559 -1.179816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910426 4.0339865 2.4720391 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 231.7658067754 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: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000092 -0.000034 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) = -231.619322305 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 -0.000030720 0.000105453 -0.000001579 2 1 0.000022507 0.000011223 0.000009524 3 6 0.000041595 -0.000021178 0.000022954 4 1 -0.000017993 -0.000021603 -0.000018208 5 1 0.000002219 -0.000003679 0.000028447 6 6 -0.000011371 -0.000054018 -0.000003794 7 1 0.000017784 -0.000010217 -0.000013692 8 1 0.000021338 0.000001867 0.000008968 9 6 0.000030720 -0.000105453 0.000001579 10 1 -0.000022507 -0.000011223 -0.000009524 11 6 -0.000041595 0.000021178 -0.000022954 12 1 0.000017993 0.000021603 0.000018208 13 1 -0.000002219 0.000003679 -0.000028447 14 6 0.000011371 0.000054018 0.000003794 15 1 -0.000017784 0.000010217 0.000013692 16 1 -0.000021338 -0.000001867 -0.000008968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105453 RMS 0.000030037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031707 RMS 0.000014245 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06232 0.00919 0.01176 0.01249 0.01415 Eigenvalues --- 0.01818 0.02051 0.02057 0.02609 0.02999 Eigenvalues --- 0.03156 0.03362 0.03600 0.04631 0.06400 Eigenvalues --- 0.06710 0.06863 0.07054 0.07146 0.07451 Eigenvalues --- 0.08729 0.09090 0.10419 0.11900 0.13678 Eigenvalues --- 0.13868 0.15896 0.15933 0.32973 0.34880 Eigenvalues --- 0.37936 0.39055 0.39078 0.39697 0.39774 Eigenvalues --- 0.39869 0.39902 0.40418 0.40421 0.43672 Eigenvalues --- 0.48187 0.53769 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D39 D9 1 -0.46909 0.46909 -0.25986 -0.25986 -0.22986 D36 R7 R11 R14 R3 1 -0.22986 -0.15316 0.15316 0.14637 -0.14637 RFO step: Lambda0=0.000000000D+00 Lambda=-3.15785282D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033562 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.20D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62537 -0.00002 0.00000 -0.00001 -0.00001 2.62536 R3 2.62543 -0.00003 0.00000 -0.00007 -0.00007 2.62537 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03334 R5 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R6 3.81791 0.00003 0.00000 -0.00013 -0.00013 3.81779 R7 4.64335 -0.00001 0.00000 -0.00034 -0.00034 4.64301 R8 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 3.81791 0.00003 0.00000 -0.00013 -0.00013 3.81779 R11 4.64335 -0.00001 0.00000 -0.00034 -0.00034 4.64301 R12 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03306 R13 2.62537 -0.00002 0.00000 -0.00001 -0.00001 2.62536 R14 2.62543 -0.00003 0.00000 -0.00007 -0.00007 2.62537 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03334 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R17 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06317 -0.00003 0.00000 -0.00025 -0.00025 2.06293 A2 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 A3 2.10274 0.00002 0.00000 0.00032 0.00032 2.10306 A4 2.07727 0.00000 0.00000 -0.00019 -0.00019 2.07708 A5 2.07463 -0.00001 0.00000 0.00002 0.00002 2.07465 A6 1.77770 -0.00001 0.00000 -0.00012 -0.00012 1.77758 A7 2.22237 -0.00002 0.00000 -0.00009 -0.00009 2.22227 A8 1.98636 0.00001 0.00000 0.00016 0.00016 1.98653 A9 1.75550 0.00000 0.00000 -0.00020 -0.00020 1.75529 A10 1.51968 0.00000 0.00000 0.00007 0.00007 1.51975 A11 1.68296 0.00002 0.00000 0.00035 0.00035 1.68331 A12 1.43577 0.00001 0.00000 0.00011 0.00011 1.43588 A13 2.07719 0.00000 0.00000 -0.00007 -0.00007 2.07712 A14 2.07486 -0.00002 0.00000 -0.00018 -0.00018 2.07468 A15 1.77732 0.00001 0.00000 0.00025 0.00025 1.77757 A16 1.98637 0.00002 0.00000 0.00014 0.00014 1.98650 A17 1.68323 0.00001 0.00000 0.00006 0.00006 1.68329 A18 2.06317 -0.00003 0.00000 -0.00025 -0.00025 2.06293 A19 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 A20 2.10274 0.00002 0.00000 0.00032 0.00032 2.10306 A21 1.77770 -0.00001 0.00000 -0.00012 -0.00012 1.77758 A22 1.75550 0.00000 0.00000 -0.00020 -0.00020 1.75529 A23 1.68296 0.00002 0.00000 0.00035 0.00035 1.68331 A24 2.22237 -0.00002 0.00000 -0.00009 -0.00009 2.22227 A25 1.51968 0.00000 0.00000 0.00007 0.00007 1.51975 A26 1.43577 0.00001 0.00000 0.00011 0.00011 1.43588 A27 2.07727 0.00000 0.00000 -0.00019 -0.00019 2.07708 A28 2.07463 -0.00001 0.00000 0.00002 0.00002 2.07465 A29 1.98636 0.00001 0.00000 0.00016 0.00016 1.98653 A30 1.77732 0.00001 0.00000 0.00025 0.00025 1.77757 A31 1.68323 0.00001 0.00000 0.00006 0.00006 1.68329 A32 2.07719 0.00000 0.00000 -0.00007 -0.00007 2.07712 A33 2.07486 -0.00002 0.00000 -0.00018 -0.00018 2.07468 A34 1.98637 0.00002 0.00000 0.00014 0.00014 1.98650 D1 -0.31647 0.00002 0.00000 0.00102 0.00102 -0.31545 D2 -2.87177 0.00001 0.00000 0.00097 0.00097 -2.87081 D3 1.59173 0.00001 0.00000 0.00062 0.00062 1.59235 D4 1.61147 0.00002 0.00000 0.00085 0.00085 1.61233 D5 -3.10358 0.00002 0.00000 0.00078 0.00078 -3.10280 D6 0.62430 0.00002 0.00000 0.00073 0.00073 0.62503 D7 -1.19538 0.00001 0.00000 0.00038 0.00038 -1.19500 D8 -1.17563 0.00002 0.00000 0.00061 0.00061 -1.17502 D9 0.31578 0.00000 0.00000 -0.00038 -0.00038 0.31540 D10 2.87135 0.00000 0.00000 -0.00053 -0.00053 2.87082 D11 -1.59199 0.00001 0.00000 -0.00037 -0.00037 -1.59236 D12 3.10294 -0.00001 0.00000 -0.00019 -0.00019 3.10275 D13 -0.62467 -0.00001 0.00000 -0.00034 -0.00034 -0.62501 D14 1.19518 0.00000 0.00000 -0.00018 -0.00018 1.19500 D15 0.96003 -0.00002 0.00000 -0.00041 -0.00041 0.95962 D16 -1.15792 0.00000 0.00000 -0.00031 -0.00031 -1.15823 D17 3.10538 -0.00002 0.00000 -0.00073 -0.00073 3.10466 D18 0.98743 0.00000 0.00000 -0.00063 -0.00063 0.98680 D19 -1.15770 -0.00001 0.00000 -0.00051 -0.00051 -1.15821 D20 3.00753 0.00001 0.00000 -0.00041 -0.00041 3.00712 D21 -0.96003 0.00002 0.00000 0.00041 0.00041 -0.95962 D22 -3.10538 0.00002 0.00000 0.00073 0.00073 -3.10466 D23 1.15770 0.00001 0.00000 0.00051 0.00051 1.15821 D24 1.15792 0.00000 0.00000 0.00031 0.00031 1.15823 D25 -0.98743 0.00000 0.00000 0.00063 0.00063 -0.98680 D26 -3.00753 -0.00001 0.00000 0.00041 0.00041 -3.00712 D27 -1.59173 -0.00001 0.00000 -0.00062 -0.00062 -1.59235 D28 -1.61147 -0.00002 0.00000 -0.00085 -0.00085 -1.61233 D29 0.31647 -0.00002 0.00000 -0.00102 -0.00102 0.31545 D30 2.87177 -0.00001 0.00000 -0.00097 -0.00097 2.87081 D31 1.19538 -0.00001 0.00000 -0.00038 -0.00038 1.19500 D32 1.17563 -0.00002 0.00000 -0.00061 -0.00061 1.17502 D33 3.10358 -0.00002 0.00000 -0.00078 -0.00078 3.10280 D34 -0.62430 -0.00002 0.00000 -0.00073 -0.00073 -0.62503 D35 1.59199 -0.00001 0.00000 0.00037 0.00037 1.59236 D36 -0.31578 0.00000 0.00000 0.00038 0.00038 -0.31540 D37 -2.87135 0.00000 0.00000 0.00053 0.00053 -2.87082 D38 -1.19518 0.00000 0.00000 0.00018 0.00018 -1.19500 D39 -3.10294 0.00001 0.00000 0.00019 0.00019 -3.10275 D40 0.62467 0.00001 0.00000 0.00034 0.00034 0.62501 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.578913D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -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) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,15) 2.4572 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R11 R(7,11) 2.4572 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.211 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1943 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4782 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0188 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8676 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8548 -DE/DX = 0.0 ! ! A7 A(1,3,15) 127.3322 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8103 -DE/DX = 0.0 ! ! A9 A(4,3,14) 100.5826 -DE/DX = 0.0 ! ! A10 A(4,3,15) 87.0712 -DE/DX = 0.0 ! ! A11 A(5,3,14) 96.4268 -DE/DX = 0.0 ! ! A12 A(5,3,15) 82.2636 -DE/DX = 0.0 ! ! A13 A(1,6,7) 119.0144 -DE/DX = 0.0 ! ! A14 A(1,6,8) 118.8805 -DE/DX = 0.0 ! ! A15 A(1,6,11) 101.833 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8104 -DE/DX = 0.0 ! ! A17 A(8,6,11) 96.4421 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.211 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1943 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4782 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8548 -DE/DX = 0.0 ! ! A22 A(6,11,12) 100.5826 -DE/DX = 0.0 ! ! A23 A(6,11,13) 96.4268 -DE/DX = 0.0 ! ! A24 A(7,11,9) 127.3322 -DE/DX = 0.0 ! ! A25 A(7,11,12) 87.0712 -DE/DX = 0.0 ! ! A26 A(7,11,13) 82.2636 -DE/DX = 0.0 ! ! A27 A(9,11,12) 119.0188 -DE/DX = 0.0 ! ! A28 A(9,11,13) 118.8676 -DE/DX = 0.0 ! ! A29 A(12,11,13) 113.8103 -DE/DX = 0.0 ! ! A30 A(3,14,9) 101.833 -DE/DX = 0.0 ! ! A31 A(3,14,16) 96.4421 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0144 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8805 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8104 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1325 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5405 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.1995 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 92.3307 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.8221 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.7699 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) -68.4902 -DE/DX = 0.0 ! ! D8 D(6,1,3,15) -67.3589 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 18.0926 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 164.5162 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -91.2144 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 177.7855 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) -35.7908 -DE/DX = 0.0 ! ! D14 D(3,1,6,11) 68.4786 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 55.0057 -DE/DX = 0.0 ! ! D16 D(1,3,14,16) -66.3442 -DE/DX = 0.0 ! ! D17 D(4,3,14,9) 177.9254 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.5755 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3315 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) 172.3186 -DE/DX = 0.0 ! ! D21 D(1,6,11,9) -55.0057 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) -177.9254 -DE/DX = 0.0 ! ! D23 D(1,6,11,13) 66.3315 -DE/DX = 0.0 ! ! D24 D(8,6,11,9) 66.3442 -DE/DX = 0.0 ! ! D25 D(8,6,11,12) -56.5755 -DE/DX = 0.0 ! ! D26 D(8,6,11,13) -172.3186 -DE/DX = 0.0 ! ! D27 D(10,9,11,6) -91.1995 -DE/DX = 0.0 ! ! D28 D(10,9,11,7) -92.3307 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) 18.1325 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 164.5405 -DE/DX = 0.0 ! ! D31 D(14,9,11,6) 68.4902 -DE/DX = 0.0 ! ! D32 D(14,9,11,7) 67.3589 -DE/DX = 0.0 ! ! D33 D(14,9,11,12) 177.8221 -DE/DX = 0.0 ! ! D34 D(14,9,11,13) -35.7699 -DE/DX = 0.0 ! ! D35 D(10,9,14,3) 91.2144 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -18.0926 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -164.5162 -DE/DX = 0.0 ! ! D38 D(11,9,14,3) -68.4786 -DE/DX = 0.0 ! ! D39 D(11,9,14,15) -177.7855 -DE/DX = 0.0 ! ! D40 D(11,9,14,16) 35.7908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259279 -0.420655 1.352022 2 1 0 0.279077 -1.456810 1.640875 3 6 0 1.385528 0.111182 0.736527 4 1 0 2.323839 -0.407634 0.827000 5 1 0 1.484893 1.178762 0.670172 6 6 0 -0.976514 0.199751 1.217405 7 1 0 -1.839752 -0.251906 1.674174 8 1 0 -1.017133 1.272559 1.179816 9 6 0 -0.259279 0.420655 -1.352022 10 1 0 -0.279077 1.456810 -1.640875 11 6 0 -1.385528 -0.111182 -0.736527 12 1 0 -2.323839 0.407634 -0.827000 13 1 0 -1.484893 -1.178762 -0.670172 14 6 0 0.976514 -0.199751 -1.217405 15 1 0 1.839752 0.251906 -1.674174 16 1 0 1.017133 -1.272559 -1.179816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389288 2.121480 0.000000 4 H 2.130311 2.438076 1.076004 0.000000 5 H 2.127248 3.056550 1.074246 1.801410 0.000000 6 C 1.389320 2.121328 2.412121 3.378411 2.704894 7 H 2.130303 2.437692 3.378380 4.251759 3.756075 8 H 2.127406 3.056500 2.705195 3.756277 2.555125 9 C 2.878986 3.573813 2.676416 3.479469 2.775993 10 H 3.573813 4.423868 3.199010 4.042491 2.920589 11 C 2.676416 3.199010 3.146122 4.036323 3.447039 12 H 3.479469 4.042491 4.036323 5.000130 4.164446 13 H 2.775993 2.920589 3.447039 4.164446 4.021701 14 C 2.676786 3.199435 2.020352 2.457254 2.392007 15 H 3.479669 4.042891 2.457154 2.631579 2.545771 16 H 2.776740 2.921467 2.392242 2.546152 3.106482 6 7 8 9 10 6 C 0.000000 7 H 1.076017 0.000000 8 H 1.074235 1.801412 0.000000 9 C 2.676786 3.479669 2.776740 0.000000 10 H 3.199435 4.042891 2.921467 1.075847 0.000000 11 C 2.020352 2.457154 2.392242 1.389288 2.121480 12 H 2.457254 2.631579 2.546152 2.130311 2.438076 13 H 2.392007 2.545771 3.106482 2.127248 3.056550 14 C 3.146779 4.036745 3.448041 1.389320 2.121328 15 H 4.036745 5.000402 4.165187 2.130303 2.437692 16 H 3.448041 4.165187 4.022899 2.127406 3.056500 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074246 1.801410 0.000000 14 C 2.412121 3.378411 2.704894 0.000000 15 H 3.378380 4.251759 3.756075 1.076017 0.000000 16 H 2.705195 3.756277 2.555125 1.074235 1.801412 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 0.259279 -0.420655 1.352022 2 1 0 0.279077 -1.456810 1.640875 3 6 0 1.385528 0.111182 0.736527 4 1 0 2.323839 -0.407634 0.827000 5 1 0 1.484893 1.178762 0.670172 6 6 0 -0.976514 0.199751 1.217405 7 1 0 -1.839752 -0.251906 1.674174 8 1 0 -1.017133 1.272559 1.179816 9 6 0 -0.259279 0.420655 -1.352022 10 1 0 -0.279077 1.456810 -1.640875 11 6 0 -1.385528 -0.111182 -0.736527 12 1 0 -2.323839 0.407634 -0.827000 13 1 0 -1.484893 -1.178762 -0.670172 14 6 0 0.976514 -0.199751 -1.217405 15 1 0 1.839752 0.251906 -1.674174 16 1 0 1.017133 -1.272559 -1.179816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910426 4.0339865 2.4720391 ********************************************************************** 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 -1.10056 -1.03224 -0.95521 -0.87199 Alpha occ. eigenvalues -- -0.76460 -0.74770 -0.65471 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57219 -0.52885 -0.50795 -0.50751 -0.50294 Alpha occ. eigenvalues -- -0.47909 -0.33711 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20682 0.28006 0.28803 0.30973 Alpha virt. eigenvalues -- 0.32779 0.33092 0.34105 0.37760 0.38017 Alpha virt. eigenvalues -- 0.38453 0.38827 0.41864 0.53028 0.53979 Alpha virt. eigenvalues -- 0.57314 0.57348 0.88002 0.88850 0.89365 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98265 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09161 1.12127 1.14700 1.20022 Alpha virt. eigenvalues -- 1.26124 1.28944 1.29571 1.31548 1.33180 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40634 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45984 1.48882 1.61250 1.62745 1.67676 Alpha virt. eigenvalues -- 1.77703 1.95845 2.00072 2.28217 2.30832 Alpha virt. eigenvalues -- 2.75453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303801 0.407680 0.438469 -0.044454 -0.049742 0.438472 2 H 0.407680 0.468667 -0.042337 -0.002374 0.002273 -0.042363 3 C 0.438469 -0.042337 5.373239 0.387644 0.397099 -0.112939 4 H -0.044454 -0.002374 0.387644 0.471731 -0.024082 0.003386 5 H -0.049742 0.002273 0.397099 -0.024082 0.474421 0.000551 6 C 0.438472 -0.042363 -0.112939 0.003386 0.000551 5.373216 7 H -0.044468 -0.002375 0.003387 -0.000062 -0.000041 0.387638 8 H -0.049711 0.002272 0.000551 -0.000042 0.001856 0.397086 9 C -0.052664 0.000011 -0.055871 0.001082 -0.006398 -0.055810 10 H 0.000011 0.000004 0.000217 -0.000016 0.000399 0.000214 11 C -0.055871 0.000217 -0.018453 0.000187 0.000462 0.093281 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010545 13 H -0.006398 0.000399 0.000462 -0.000011 -0.000005 -0.021024 14 C -0.055810 0.000214 0.093281 -0.010545 -0.021024 -0.018431 15 H 0.001083 -0.000016 -0.010545 -0.000292 -0.000563 0.000187 16 H -0.006389 0.000398 -0.021004 -0.000563 0.000960 0.000460 7 8 9 10 11 12 1 C -0.044468 -0.049711 -0.052664 0.000011 -0.055871 0.001082 2 H -0.002375 0.002272 0.000011 0.000004 0.000217 -0.000016 3 C 0.003387 0.000551 -0.055871 0.000217 -0.018453 0.000187 4 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 0.000000 5 H -0.000041 0.001856 -0.006398 0.000399 0.000462 -0.000011 6 C 0.387638 0.397086 -0.055810 0.000214 0.093281 -0.010545 7 H 0.471758 -0.024085 0.001083 -0.000016 -0.010545 -0.000292 8 H -0.024085 0.474376 -0.006389 0.000398 -0.021004 -0.000563 9 C 0.001083 -0.006389 5.303801 0.407680 0.438469 -0.044454 10 H -0.000016 0.000398 0.407680 0.468667 -0.042337 -0.002374 11 C -0.010545 -0.021004 0.438469 -0.042337 5.373239 0.387644 12 H -0.000292 -0.000563 -0.044454 -0.002374 0.387644 0.471731 13 H -0.000563 0.000960 -0.049742 0.002273 0.397099 -0.024082 14 C 0.000187 0.000460 0.438472 -0.042363 -0.112939 0.003386 15 H 0.000000 -0.000011 -0.044468 -0.002375 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049711 0.002272 0.000551 -0.000042 13 14 15 16 1 C -0.006398 -0.055810 0.001083 -0.006389 2 H 0.000399 0.000214 -0.000016 0.000398 3 C 0.000462 0.093281 -0.010545 -0.021004 4 H -0.000011 -0.010545 -0.000292 -0.000563 5 H -0.000005 -0.021024 -0.000563 0.000960 6 C -0.021024 -0.018431 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000960 0.000460 -0.000011 -0.000005 9 C -0.049742 0.438472 -0.044468 -0.049711 10 H 0.002273 -0.042363 -0.002375 0.002272 11 C 0.397099 -0.112939 0.003387 0.000551 12 H -0.024082 0.003386 -0.000062 -0.000042 13 H 0.474421 0.000551 -0.000041 0.001856 14 C 0.000551 5.373216 0.387638 0.397086 15 H -0.000041 0.387638 0.471758 -0.024085 16 H 0.001856 0.397086 -0.024085 0.474376 Mulliken charges: 1 1 C -0.225091 2 H 0.207347 3 C -0.433388 4 H 0.218411 5 H 0.223844 6 C -0.433379 7 H 0.218407 8 H 0.223850 9 C -0.225091 10 H 0.207347 11 C -0.433388 12 H 0.218411 13 H 0.223844 14 C -0.433379 15 H 0.218407 16 H 0.223850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017745 3 C 0.008867 6 C 0.008878 9 C -0.017745 11 C 0.008867 14 C 0.008878 Electronic spatial extent (au): = 569.8360 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= -36.0217 YY= -36.5411 ZZ= -44.3321 XY= -0.2753 XZ= -1.8138 YZ= -1.1880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9433 YY= 2.4238 ZZ= -5.3671 XY= -0.2753 XZ= -1.8138 YZ= -1.1880 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= -310.0694 YYYY= -88.5092 ZZZZ= -400.7256 XXXY= 4.0053 XXXZ= -5.6139 YYYX= 6.3485 YYYZ= 9.6525 ZZZX= -13.2787 ZZZY= 4.8810 XXYY= -68.4344 XXZZ= -113.3667 YYZZ= -71.9344 XXYZ= 0.4207 YYXZ= -0.3435 ZZXY= 2.4160 N-N= 2.317658067754D+02 E-N=-1.001872224271D+03 KE= 2.312265114767D+02 Symmetry AG KE= 1.142142640777D+02 Symmetry AU KE= 1.170122473990D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RHF|3-21G|C6H10|RW1813|09-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,0.2592793337,-0.4206550245,1.3520221374|H,0.2790771 964,-1.4568103705,1.6408749691|C,1.3855278377,0.1111821681,0.736527114 1|H,2.3238393669,-0.4076336636,0.8270004312|H,1.4848931399,1.178762275 3,0.6701724822|C,-0.9765137364,0.199750946,1.2174053456|H,-1.839752478 4,-0.251905658,1.6741744129|H,-1.0171325121,1.2725589347,1.1798155254| C,-0.2592793337,0.4206550245,-1.3520221374|H,-0.2790771964,1.456810370 5,-1.6408749691|C,-1.3855278377,-0.1111821681,-0.7365271141|H,-2.32383 93669,0.4076336636,-0.8270004312|H,-1.4848931399,-1.1787622753,-0.6701 724822|C,0.9765137364,-0.199750946,-1.2174053456|H,1.8397524784,0.2519 05658,-1.6741744129|H,1.0171325121,-1.2725589347,-1.1798155254||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-231.6193223|RMSD=6.768e-009|RMSF=3.0 04e-005|Dipole=0.,0.,0.|Quadrupole=2.1882518,1.8020596,-3.9903114,-0.2 046943,-1.3485355,-0.8832548|PG=CI [X(C6H10)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 17:46:18 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=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2592793337,-0.4206550245,1.3520221374 H,0,0.2790771964,-1.4568103705,1.6408749691 C,0,1.3855278377,0.1111821681,0.7365271141 H,0,2.3238393669,-0.4076336636,0.8270004312 H,0,1.4848931399,1.1787622753,0.6701724822 C,0,-0.9765137364,0.199750946,1.2174053456 H,0,-1.8397524784,-0.251905658,1.6741744129 H,0,-1.0171325121,1.2725589347,1.1798155254 C,0,-0.2592793337,0.4206550245,-1.3520221374 H,0,-0.2790771964,1.4568103705,-1.6408749691 C,0,-1.3855278377,-0.1111821681,-0.7365271141 H,0,-2.3238393669,0.4076336636,-0.8270004312 H,0,-1.4848931399,-1.1787622753,-0.6701724822 C,0,0.9765137364,-0.199750946,-1.2174053456 H,0,1.8397524784,0.251905658,-1.6741744129 H,0,1.0171325121,-1.2725589347,-1.1798155254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 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) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.4572 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.0204 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.4572 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.211 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1943 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4782 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0188 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8676 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8548 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 127.3322 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8103 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 100.5826 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 87.0712 calculate D2E/DX2 analytically ! ! A11 A(5,3,14) 96.4268 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 82.2636 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 119.0144 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 118.8805 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 101.833 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.8104 calculate D2E/DX2 analytically ! ! A17 A(8,6,11) 96.4421 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.211 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.1943 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.4782 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 101.8548 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 100.5826 calculate D2E/DX2 analytically ! ! A23 A(6,11,13) 96.4268 calculate D2E/DX2 analytically ! ! A24 A(7,11,9) 127.3322 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 87.0712 calculate D2E/DX2 analytically ! ! A26 A(7,11,13) 82.2636 calculate D2E/DX2 analytically ! ! A27 A(9,11,12) 119.0188 calculate D2E/DX2 analytically ! ! A28 A(9,11,13) 118.8676 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 113.8103 calculate D2E/DX2 analytically ! ! A30 A(3,14,9) 101.833 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 96.4421 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.0144 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 118.8805 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8104 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1325 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5405 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.1995 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 92.3307 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.8221 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.7699 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) -68.4902 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) -67.3589 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 18.0926 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 164.5162 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -91.2144 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 177.7855 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) -35.7908 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,11) 68.4786 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 55.0057 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,16) -66.3442 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,9) 177.9254 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.5755 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3315 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) 172.3186 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,9) -55.0057 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,12) -177.9254 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,13) 66.3315 calculate D2E/DX2 analytically ! ! D24 D(8,6,11,9) 66.3442 calculate D2E/DX2 analytically ! ! D25 D(8,6,11,12) -56.5755 calculate D2E/DX2 analytically ! ! D26 D(8,6,11,13) -172.3186 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,6) -91.1995 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,7) -92.3307 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 18.1325 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 164.5405 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,6) 68.4902 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,7) 67.3589 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,12) 177.8221 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,13) -35.7699 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,3) 91.2144 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -18.0926 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -164.5162 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,3) -68.4786 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,15) -177.7855 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,16) 35.7908 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 0.259279 -0.420655 1.352022 2 1 0 0.279077 -1.456810 1.640875 3 6 0 1.385528 0.111182 0.736527 4 1 0 2.323839 -0.407634 0.827000 5 1 0 1.484893 1.178762 0.670172 6 6 0 -0.976514 0.199751 1.217405 7 1 0 -1.839752 -0.251906 1.674174 8 1 0 -1.017133 1.272559 1.179816 9 6 0 -0.259279 0.420655 -1.352022 10 1 0 -0.279077 1.456810 -1.640875 11 6 0 -1.385528 -0.111182 -0.736527 12 1 0 -2.323839 0.407634 -0.827000 13 1 0 -1.484893 -1.178762 -0.670172 14 6 0 0.976514 -0.199751 -1.217405 15 1 0 1.839752 0.251906 -1.674174 16 1 0 1.017133 -1.272559 -1.179816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389288 2.121480 0.000000 4 H 2.130311 2.438076 1.076004 0.000000 5 H 2.127248 3.056550 1.074246 1.801410 0.000000 6 C 1.389320 2.121328 2.412121 3.378411 2.704894 7 H 2.130303 2.437692 3.378380 4.251759 3.756075 8 H 2.127406 3.056500 2.705195 3.756277 2.555125 9 C 2.878986 3.573813 2.676416 3.479469 2.775993 10 H 3.573813 4.423868 3.199010 4.042491 2.920589 11 C 2.676416 3.199010 3.146122 4.036323 3.447039 12 H 3.479469 4.042491 4.036323 5.000130 4.164446 13 H 2.775993 2.920589 3.447039 4.164446 4.021701 14 C 2.676786 3.199435 2.020352 2.457254 2.392007 15 H 3.479669 4.042891 2.457154 2.631579 2.545771 16 H 2.776740 2.921467 2.392242 2.546152 3.106482 6 7 8 9 10 6 C 0.000000 7 H 1.076017 0.000000 8 H 1.074235 1.801412 0.000000 9 C 2.676786 3.479669 2.776740 0.000000 10 H 3.199435 4.042891 2.921467 1.075847 0.000000 11 C 2.020352 2.457154 2.392242 1.389288 2.121480 12 H 2.457254 2.631579 2.546152 2.130311 2.438076 13 H 2.392007 2.545771 3.106482 2.127248 3.056550 14 C 3.146779 4.036745 3.448041 1.389320 2.121328 15 H 4.036745 5.000402 4.165187 2.130303 2.437692 16 H 3.448041 4.165187 4.022899 2.127406 3.056500 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074246 1.801410 0.000000 14 C 2.412121 3.378411 2.704894 0.000000 15 H 3.378380 4.251759 3.756075 1.076017 0.000000 16 H 2.705195 3.756277 2.555125 1.074235 1.801412 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 0.259279 -0.420655 1.352022 2 1 0 0.279077 -1.456810 1.640875 3 6 0 1.385528 0.111182 0.736527 4 1 0 2.323839 -0.407634 0.827000 5 1 0 1.484893 1.178762 0.670172 6 6 0 -0.976514 0.199751 1.217405 7 1 0 -1.839752 -0.251906 1.674174 8 1 0 -1.017133 1.272559 1.179816 9 6 0 -0.259279 0.420655 -1.352022 10 1 0 -0.279077 1.456810 -1.640875 11 6 0 -1.385528 -0.111182 -0.736527 12 1 0 -2.323839 0.407634 -0.827000 13 1 0 -1.484893 -1.178762 -0.670172 14 6 0 0.976514 -0.199751 -1.217405 15 1 0 1.839752 0.251906 -1.674174 16 1 0 1.017133 -1.272559 -1.179816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910426 4.0339865 2.4720391 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 231.7658067754 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: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chairopt_321G.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) = -231.619322305 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -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= 2.59D+01 3.46D+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= 2.58D+00 5.35D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.31D-03 2.76D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-04 3.19D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-06 8.42D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-08 6.51D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.87D-10 5.36D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.54D-12 6.66D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.76D-14 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 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= 1.46D+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= 6.83D-02 1.22D-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= 4.51D-03 2.94D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.50D-05 2.25D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.82D-07 1.63D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.63D-09 1.72D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.06D-11 1.34D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.36D-13 1.18D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.57D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 172 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 -1.10056 -1.03224 -0.95521 -0.87199 Alpha occ. eigenvalues -- -0.76460 -0.74770 -0.65471 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57219 -0.52885 -0.50795 -0.50751 -0.50294 Alpha occ. eigenvalues -- -0.47909 -0.33711 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20682 0.28006 0.28803 0.30973 Alpha virt. eigenvalues -- 0.32779 0.33092 0.34105 0.37760 0.38017 Alpha virt. eigenvalues -- 0.38453 0.38827 0.41864 0.53028 0.53979 Alpha virt. eigenvalues -- 0.57314 0.57348 0.88002 0.88850 0.89365 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98265 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09161 1.12127 1.14700 1.20022 Alpha virt. eigenvalues -- 1.26124 1.28944 1.29571 1.31548 1.33180 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40634 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45984 1.48882 1.61250 1.62745 1.67676 Alpha virt. eigenvalues -- 1.77703 1.95845 2.00072 2.28217 2.30832 Alpha virt. eigenvalues -- 2.75453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303801 0.407680 0.438469 -0.044454 -0.049742 0.438472 2 H 0.407680 0.468667 -0.042337 -0.002374 0.002273 -0.042363 3 C 0.438469 -0.042337 5.373239 0.387644 0.397099 -0.112939 4 H -0.044454 -0.002374 0.387644 0.471731 -0.024082 0.003386 5 H -0.049742 0.002273 0.397099 -0.024082 0.474421 0.000551 6 C 0.438472 -0.042363 -0.112939 0.003386 0.000551 5.373216 7 H -0.044468 -0.002375 0.003387 -0.000062 -0.000041 0.387638 8 H -0.049711 0.002272 0.000551 -0.000042 0.001856 0.397086 9 C -0.052664 0.000011 -0.055871 0.001082 -0.006398 -0.055810 10 H 0.000011 0.000004 0.000217 -0.000016 0.000399 0.000214 11 C -0.055871 0.000217 -0.018453 0.000187 0.000462 0.093281 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010545 13 H -0.006398 0.000399 0.000462 -0.000011 -0.000005 -0.021024 14 C -0.055810 0.000214 0.093281 -0.010545 -0.021024 -0.018431 15 H 0.001083 -0.000016 -0.010545 -0.000292 -0.000563 0.000187 16 H -0.006389 0.000398 -0.021004 -0.000563 0.000960 0.000460 7 8 9 10 11 12 1 C -0.044468 -0.049711 -0.052664 0.000011 -0.055871 0.001082 2 H -0.002375 0.002272 0.000011 0.000004 0.000217 -0.000016 3 C 0.003387 0.000551 -0.055871 0.000217 -0.018453 0.000187 4 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 0.000000 5 H -0.000041 0.001856 -0.006398 0.000399 0.000462 -0.000011 6 C 0.387638 0.397086 -0.055810 0.000214 0.093281 -0.010545 7 H 0.471758 -0.024085 0.001083 -0.000016 -0.010545 -0.000292 8 H -0.024085 0.474376 -0.006389 0.000398 -0.021004 -0.000563 9 C 0.001083 -0.006389 5.303801 0.407680 0.438469 -0.044454 10 H -0.000016 0.000398 0.407680 0.468667 -0.042337 -0.002374 11 C -0.010545 -0.021004 0.438469 -0.042337 5.373239 0.387644 12 H -0.000292 -0.000563 -0.044454 -0.002374 0.387644 0.471731 13 H -0.000563 0.000960 -0.049742 0.002273 0.397099 -0.024082 14 C 0.000187 0.000460 0.438472 -0.042363 -0.112939 0.003386 15 H 0.000000 -0.000011 -0.044468 -0.002375 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049711 0.002272 0.000551 -0.000042 13 14 15 16 1 C -0.006398 -0.055810 0.001083 -0.006389 2 H 0.000399 0.000214 -0.000016 0.000398 3 C 0.000462 0.093281 -0.010545 -0.021004 4 H -0.000011 -0.010545 -0.000292 -0.000563 5 H -0.000005 -0.021024 -0.000563 0.000960 6 C -0.021024 -0.018431 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000960 0.000460 -0.000011 -0.000005 9 C -0.049742 0.438472 -0.044468 -0.049711 10 H 0.002273 -0.042363 -0.002375 0.002272 11 C 0.397099 -0.112939 0.003387 0.000551 12 H -0.024082 0.003386 -0.000062 -0.000042 13 H 0.474421 0.000551 -0.000041 0.001856 14 C 0.000551 5.373216 0.387638 0.397086 15 H -0.000041 0.387638 0.471758 -0.024085 16 H 0.001856 0.397086 -0.024085 0.474376 Mulliken charges: 1 1 C -0.225091 2 H 0.207347 3 C -0.433388 4 H 0.218411 5 H 0.223844 6 C -0.433379 7 H 0.218407 8 H 0.223850 9 C -0.225091 10 H 0.207347 11 C -0.433388 12 H 0.218411 13 H 0.223844 14 C -0.433379 15 H 0.218407 16 H 0.223850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017745 3 C 0.008867 6 C 0.008878 9 C -0.017745 11 C 0.008867 14 C 0.008878 APT charges: 1 1 C -0.212485 2 H 0.027514 3 C 0.084119 4 H 0.018067 5 H -0.009737 6 C 0.084204 7 H 0.018035 8 H -0.009717 9 C -0.212485 10 H 0.027514 11 C 0.084119 12 H 0.018067 13 H -0.009737 14 C 0.084204 15 H 0.018035 16 H -0.009717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184971 3 C 0.092449 6 C 0.092522 9 C -0.184971 11 C 0.092449 14 C 0.092522 Electronic spatial extent (au): = 569.8360 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= -36.0217 YY= -36.5411 ZZ= -44.3321 XY= -0.2753 XZ= -1.8138 YZ= -1.1880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9433 YY= 2.4238 ZZ= -5.3671 XY= -0.2753 XZ= -1.8138 YZ= -1.1880 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= -310.0694 YYYY= -88.5092 ZZZZ= -400.7256 XXXY= 4.0053 XXXZ= -5.6139 YYYX= 6.3485 YYYZ= 9.6525 ZZZX= -13.2787 ZZZY= 4.8810 XXYY= -68.4344 XXZZ= -113.3667 YYZZ= -71.9344 XXYZ= 0.4207 YYXZ= -0.3435 ZZXY= 2.4160 N-N= 2.317658067754D+02 E-N=-1.001872224243D+03 KE= 2.312265114644D+02 Symmetry AG KE= 1.142142640741D+02 Symmetry AU KE= 1.170122473903D+02 Exact polarizability: 70.483 -2.138 51.126 -1.828 -6.855 63.254 Approx polarizability: 68.745 -2.587 47.606 -1.679 -8.733 62.585 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 --- -818.0134 -1.4400 -0.0004 -0.0003 -0.0001 1.8415 Low frequencies --- 5.7195 209.6968 396.0693 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.7565905 0.5671452 7.7371390 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 -- -818.0134 209.6968 396.0693 Red. masses -- 9.8894 2.2190 6.7620 Frc consts -- 3.8989 0.0575 0.6250 IR Inten -- 5.8738 1.5776 0.0000 Raman Activ -- 0.0000 0.0000 16.9123 Depolar (P) -- 0.0000 0.0000 0.3845 Depolar (U) -- 0.0000 0.0000 0.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.03 0.06 0.00 -0.01 0.04 -0.01 0.19 2 1 0.05 0.00 -0.01 0.21 -0.01 -0.04 0.05 0.01 0.25 3 6 0.02 0.02 0.44 -0.03 0.16 -0.02 0.07 0.01 0.33 4 1 0.02 -0.04 -0.01 0.07 0.33 0.00 0.06 -0.01 0.24 5 1 -0.09 -0.03 -0.19 -0.22 0.17 -0.11 0.01 0.00 0.16 6 6 -0.15 -0.01 -0.41 -0.03 -0.16 0.03 0.06 0.01 0.33 7 1 0.02 0.04 0.00 0.04 -0.33 -0.03 0.04 -0.01 0.24 8 1 0.00 0.03 0.21 -0.17 -0.16 0.19 0.05 0.00 0.15 9 6 0.13 0.00 -0.03 0.06 0.00 -0.01 -0.04 0.01 -0.19 10 1 0.05 0.00 -0.01 0.21 -0.01 -0.04 -0.05 -0.01 -0.25 11 6 0.02 0.02 0.44 -0.03 0.16 -0.02 -0.07 -0.01 -0.33 12 1 0.02 -0.04 -0.01 0.07 0.33 0.00 -0.06 0.01 -0.24 13 1 -0.09 -0.03 -0.19 -0.22 0.17 -0.11 -0.01 0.00 -0.16 14 6 -0.15 -0.01 -0.41 -0.03 -0.16 0.03 -0.06 -0.01 -0.33 15 1 0.02 0.04 0.00 0.04 -0.33 -0.03 -0.04 0.01 -0.24 16 1 0.00 0.03 0.21 -0.17 -0.16 0.19 -0.05 0.00 -0.15 4 5 6 AG AU AG Frequencies -- 419.2169 422.2117 497.2827 Red. masses -- 4.3761 1.9979 1.8038 Frc consts -- 0.4531 0.2098 0.2628 IR Inten -- 0.0000 6.3465 0.0000 Raman Activ -- 17.2142 0.0000 3.8757 Depolar (P) -- 0.7500 0.0000 0.5426 Depolar (U) -- 0.8571 0.0000 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.02 0.03 0.13 0.10 -0.01 -0.11 -0.01 2 1 0.10 0.00 -0.02 0.09 0.21 0.39 -0.03 -0.14 -0.11 3 6 0.21 0.01 0.16 0.04 -0.06 -0.06 -0.08 0.06 0.02 4 1 0.17 -0.07 0.13 -0.02 -0.16 0.01 0.04 0.28 -0.03 5 1 0.28 0.01 0.21 0.20 -0.08 -0.23 -0.35 0.09 0.05 6 6 0.13 -0.03 -0.23 -0.06 -0.05 -0.04 0.09 0.06 -0.01 7 1 0.11 0.06 -0.18 0.01 -0.16 0.00 -0.03 0.29 -0.02 8 1 0.17 -0.03 -0.30 -0.28 -0.07 -0.14 0.35 0.06 -0.09 9 6 -0.12 0.00 0.02 0.03 0.13 0.10 0.01 0.11 0.01 10 1 -0.10 0.00 0.02 0.09 0.21 0.39 0.03 0.14 0.11 11 6 -0.21 -0.01 -0.16 0.04 -0.06 -0.06 0.08 -0.06 -0.02 12 1 -0.17 0.07 -0.13 -0.02 -0.16 0.01 -0.04 -0.28 0.03 13 1 -0.28 -0.01 -0.21 0.20 -0.08 -0.23 0.35 -0.09 -0.05 14 6 -0.13 0.03 0.23 -0.06 -0.05 -0.04 -0.09 -0.06 0.01 15 1 -0.11 -0.06 0.18 0.01 -0.16 0.00 0.03 -0.29 0.02 16 1 -0.17 0.03 0.30 -0.28 -0.07 -0.14 -0.35 -0.06 0.09 7 8 9 AU AG AU Frequencies -- 528.2620 574.9710 876.1818 Red. masses -- 1.5775 2.6379 1.6031 Frc consts -- 0.2594 0.5138 0.7251 IR Inten -- 1.2919 0.0000 171.9816 Raman Activ -- 0.0000 36.2280 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 -0.02 0.06 -0.09 0.04 -0.04 0.21 0.03 0.00 0.15 2 1 -0.07 -0.02 -0.36 0.12 0.07 0.58 -0.07 -0.14 -0.34 3 6 0.08 -0.01 0.03 -0.06 -0.08 -0.06 -0.03 0.01 -0.04 4 1 -0.05 -0.24 -0.01 0.00 0.02 -0.06 -0.05 -0.08 -0.37 5 1 0.30 -0.02 0.13 -0.13 -0.07 -0.10 0.06 0.02 0.13 6 6 -0.06 0.00 0.06 0.03 -0.08 -0.08 0.02 0.01 -0.04 7 1 0.02 -0.24 -0.03 -0.02 0.03 -0.05 -0.10 -0.07 -0.36 8 1 -0.23 0.00 0.24 0.08 -0.08 -0.14 0.00 0.02 0.15 9 6 -0.02 0.06 -0.09 -0.04 0.04 -0.21 0.03 0.00 0.15 10 1 -0.07 -0.02 -0.36 -0.12 -0.07 -0.58 -0.07 -0.14 -0.34 11 6 0.08 -0.01 0.03 0.06 0.08 0.06 -0.03 0.01 -0.04 12 1 -0.05 -0.24 -0.01 0.00 -0.02 0.06 -0.05 -0.08 -0.37 13 1 0.30 -0.02 0.13 0.13 0.07 0.10 0.06 0.02 0.13 14 6 -0.06 0.00 0.06 -0.03 0.08 0.08 0.02 0.01 -0.04 15 1 0.02 -0.24 -0.03 0.02 -0.03 0.05 -0.10 -0.07 -0.36 16 1 -0.23 0.00 0.24 -0.08 0.08 0.14 0.00 0.02 0.15 10 11 12 AG AU AG Frequencies -- 876.7115 905.2073 909.6827 Red. masses -- 1.3912 1.1816 1.1448 Frc consts -- 0.6300 0.5704 0.5581 IR Inten -- 0.0000 30.2617 0.0000 Raman Activ -- 9.7404 0.0000 0.7441 Depolar (P) -- 0.7220 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 -0.02 -0.04 -0.11 0.06 0.00 -0.01 -0.02 0.00 0.00 2 1 0.09 0.12 0.42 0.11 0.00 -0.02 0.06 0.00 -0.01 3 6 0.03 -0.02 0.00 -0.04 -0.01 -0.02 -0.03 0.05 -0.01 4 1 0.09 0.12 0.31 -0.07 -0.12 -0.43 -0.16 -0.23 -0.20 5 1 -0.08 -0.02 -0.12 -0.01 -0.03 -0.18 0.25 0.04 0.25 6 6 -0.03 -0.02 0.01 -0.03 0.01 0.03 -0.02 -0.04 0.02 7 1 0.05 0.12 0.32 0.11 0.12 0.42 -0.05 0.24 0.25 8 1 0.03 -0.02 -0.15 0.07 0.03 0.17 0.13 -0.05 -0.33 9 6 0.02 0.04 0.11 0.06 0.00 -0.01 0.02 0.00 0.00 10 1 -0.09 -0.12 -0.42 0.11 0.00 -0.02 -0.06 0.00 0.01 11 6 -0.03 0.02 0.00 -0.04 -0.01 -0.02 0.03 -0.05 0.01 12 1 -0.09 -0.12 -0.31 -0.07 -0.12 -0.43 0.16 0.23 0.20 13 1 0.08 0.02 0.12 -0.01 -0.03 -0.18 -0.25 -0.04 -0.25 14 6 0.03 0.02 -0.01 -0.03 0.01 0.03 0.02 0.04 -0.02 15 1 -0.05 -0.12 -0.32 0.11 0.12 0.42 0.05 -0.24 -0.25 16 1 -0.03 0.02 0.15 0.07 0.03 0.17 -0.13 0.05 0.33 13 14 15 AU AG AU Frequencies -- 1019.2058 1087.0701 1097.0679 Red. masses -- 1.2973 1.9466 1.2731 Frc consts -- 0.7940 1.3553 0.9028 IR Inten -- 3.4541 0.0000 38.3478 Raman Activ -- 0.0000 36.4656 0.0000 Depolar (P) -- 0.0000 0.1284 0.0000 Depolar (U) -- 0.0000 0.2275 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.01 -0.10 -0.01 -0.03 -0.04 2 1 0.19 -0.01 -0.04 0.07 0.15 0.34 0.09 0.11 0.43 3 6 -0.01 0.08 0.01 -0.11 0.02 0.05 -0.06 0.03 0.01 4 1 -0.16 -0.22 0.00 -0.26 -0.26 -0.12 -0.17 -0.19 -0.10 5 1 0.34 0.06 0.18 0.08 -0.01 -0.04 0.13 0.02 0.23 6 6 -0.02 -0.08 0.00 0.13 0.01 0.01 0.06 0.02 -0.02 7 1 -0.13 0.23 0.07 0.17 -0.27 -0.21 0.10 -0.20 -0.16 8 1 0.23 -0.08 -0.30 -0.09 -0.01 -0.01 -0.03 0.03 0.26 9 6 -0.02 0.00 0.00 0.02 -0.01 0.10 -0.01 -0.03 -0.04 10 1 0.19 -0.01 -0.04 -0.07 -0.15 -0.34 0.09 0.11 0.43 11 6 -0.01 0.08 0.01 0.11 -0.02 -0.05 -0.06 0.03 0.01 12 1 -0.16 -0.22 0.00 0.26 0.26 0.12 -0.17 -0.19 -0.10 13 1 0.34 0.06 0.18 -0.08 0.01 0.04 0.13 0.02 0.23 14 6 -0.02 -0.08 0.00 -0.13 -0.01 -0.01 0.06 0.02 -0.02 15 1 -0.13 0.23 0.07 -0.17 0.27 0.21 0.10 -0.20 -0.16 16 1 0.23 -0.08 -0.30 0.09 0.01 0.01 -0.03 0.03 0.26 16 17 18 AG AU AU Frequencies -- 1107.3628 1135.3393 1137.3621 Red. masses -- 1.0523 1.7031 1.0262 Frc consts -- 0.7603 1.2934 0.7821 IR Inten -- 0.0000 4.2857 2.7813 Raman Activ -- 3.5635 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 -0.01 -0.07 -0.02 0.00 0.00 0.00 2 1 -0.25 0.01 0.05 0.07 0.02 0.32 0.16 -0.01 -0.04 3 6 0.01 -0.03 0.01 0.11 0.02 0.00 -0.02 0.00 -0.01 4 1 0.11 0.12 -0.27 0.20 0.12 -0.35 -0.08 -0.08 0.25 5 1 -0.20 0.01 0.27 -0.01 0.04 0.04 0.10 -0.05 -0.39 6 6 0.01 0.03 -0.01 -0.10 0.02 0.04 -0.01 0.01 0.02 7 1 0.20 -0.13 0.21 -0.32 0.14 -0.25 -0.16 0.08 -0.20 8 1 -0.29 0.01 -0.17 0.03 0.04 0.04 0.25 0.03 0.32 9 6 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 10 1 0.25 -0.01 -0.05 0.07 0.02 0.32 0.16 -0.01 -0.04 11 6 -0.01 0.03 -0.01 0.11 0.02 0.00 -0.02 0.00 -0.01 12 1 -0.11 -0.12 0.27 0.20 0.12 -0.35 -0.08 -0.08 0.25 13 1 0.20 -0.01 -0.27 -0.01 0.04 0.04 0.10 -0.05 -0.39 14 6 -0.01 -0.03 0.01 -0.10 0.02 0.04 -0.01 0.01 0.02 15 1 -0.20 0.13 -0.21 -0.32 0.14 -0.25 -0.16 0.08 -0.20 16 1 0.29 -0.01 0.17 0.03 0.04 0.04 0.25 0.03 0.32 19 20 21 AG AG AG Frequencies -- 1164.9515 1222.0802 1247.4173 Red. masses -- 1.2575 1.1708 1.2330 Frc consts -- 1.0055 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9965 12.6067 7.7138 Depolar (P) -- 0.6645 0.0864 0.7500 Depolar (U) -- 0.7984 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.00 0.04 0.00 0.02 0.00 0.00 2 1 -0.04 -0.02 -0.19 -0.06 -0.04 -0.28 -0.01 0.00 0.00 3 6 -0.06 -0.01 -0.02 -0.02 -0.04 0.03 0.00 -0.01 -0.07 4 1 -0.12 -0.04 0.43 -0.01 -0.01 0.04 0.01 0.06 0.36 5 1 0.03 -0.01 0.16 -0.12 -0.07 -0.43 0.02 0.02 0.34 6 6 0.05 -0.02 -0.04 0.03 -0.04 0.02 0.03 0.01 0.06 7 1 0.27 -0.05 0.35 0.03 -0.01 0.03 -0.14 -0.05 -0.33 8 1 0.04 -0.01 0.16 -0.07 -0.07 -0.44 -0.11 -0.01 -0.32 9 6 -0.01 -0.04 -0.03 0.00 -0.04 0.00 -0.02 0.00 0.00 10 1 0.04 0.02 0.19 0.06 0.04 0.28 0.01 0.00 0.00 11 6 0.06 0.01 0.02 0.02 0.04 -0.03 0.00 0.01 0.07 12 1 0.12 0.04 -0.43 0.01 0.01 -0.04 -0.01 -0.06 -0.36 13 1 -0.03 0.01 -0.16 0.12 0.07 0.43 -0.02 -0.02 -0.34 14 6 -0.05 0.02 0.04 -0.03 0.04 -0.02 -0.03 -0.01 -0.06 15 1 -0.27 0.05 -0.35 -0.03 0.01 -0.03 0.14 0.05 0.33 16 1 -0.04 0.01 -0.16 0.07 0.07 0.44 0.11 0.01 0.32 22 23 24 AU AU AG Frequencies -- 1267.2065 1367.6223 1391.5165 Red. masses -- 1.3421 1.4595 1.8724 Frc consts -- 1.2698 1.6084 2.1361 IR Inten -- 6.2092 2.9368 0.0000 Raman Activ -- 0.0000 0.0000 23.9208 Depolar (P) -- 0.0000 0.0000 0.2106 Depolar (U) -- 0.0000 0.0000 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.10 0.00 -0.02 0.01 -0.15 0.05 2 1 0.00 0.00 0.02 0.51 -0.02 -0.10 -0.01 -0.17 0.00 3 6 0.03 -0.02 -0.08 -0.05 -0.05 -0.01 0.01 0.08 -0.02 4 1 0.08 0.11 0.23 -0.06 -0.03 0.15 -0.08 -0.07 0.13 5 1 0.01 0.03 0.41 -0.15 -0.03 0.23 0.34 0.03 -0.26 6 6 -0.06 -0.01 -0.06 -0.04 0.06 0.03 -0.01 0.08 -0.02 7 1 0.03 0.11 0.24 -0.11 0.04 -0.12 0.12 -0.08 0.09 8 1 0.16 0.02 0.38 -0.23 0.05 -0.15 -0.42 0.06 -0.11 9 6 0.01 0.01 0.03 0.10 0.00 -0.02 -0.01 0.15 -0.05 10 1 0.00 0.00 0.02 0.51 -0.02 -0.10 0.01 0.17 0.00 11 6 0.03 -0.02 -0.08 -0.05 -0.05 -0.01 -0.01 -0.08 0.02 12 1 0.08 0.11 0.23 -0.06 -0.03 0.15 0.08 0.07 -0.13 13 1 0.01 0.03 0.41 -0.15 -0.03 0.23 -0.34 -0.03 0.26 14 6 -0.06 -0.01 -0.06 -0.04 0.06 0.03 0.01 -0.08 0.02 15 1 0.03 0.11 0.24 -0.11 0.04 -0.12 -0.12 0.08 -0.09 16 1 0.16 0.02 0.38 -0.23 0.05 -0.15 0.42 -0.06 0.11 25 26 27 AG AU AU Frequencies -- 1411.6294 1414.3737 1575.0919 Red. masses -- 1.3658 1.9625 1.4014 Frc consts -- 1.6036 2.3131 2.0484 IR Inten -- 0.0000 1.1695 4.9037 Raman Activ -- 26.1301 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 0.00 0.01 -0.01 0.15 -0.06 0.12 0.00 -0.02 2 1 -0.60 0.02 0.12 0.00 0.18 -0.01 -0.49 0.02 0.10 3 6 0.04 0.05 -0.03 -0.02 -0.08 0.04 -0.02 0.03 -0.02 4 1 0.04 0.05 0.04 0.05 0.03 -0.22 -0.17 -0.22 0.13 5 1 0.18 0.04 -0.11 -0.35 -0.04 0.19 -0.14 0.03 0.03 6 6 0.05 -0.06 0.01 0.03 -0.08 0.03 -0.01 -0.03 0.02 7 1 0.02 -0.05 -0.05 -0.13 0.03 -0.19 -0.20 0.23 -0.06 8 1 0.20 -0.06 0.03 0.39 -0.07 0.04 -0.14 -0.02 0.02 9 6 0.07 0.00 -0.01 -0.01 0.15 -0.06 0.12 0.00 -0.02 10 1 0.60 -0.02 -0.12 0.00 0.18 -0.01 -0.49 0.02 0.10 11 6 -0.04 -0.05 0.03 -0.02 -0.08 0.04 -0.02 0.03 -0.02 12 1 -0.04 -0.05 -0.04 0.05 0.03 -0.22 -0.17 -0.22 0.13 13 1 -0.18 -0.04 0.11 -0.35 -0.04 0.19 -0.14 0.03 0.03 14 6 -0.05 0.06 -0.01 0.03 -0.08 0.03 -0.01 -0.03 0.02 15 1 -0.02 0.05 0.05 -0.13 0.03 -0.19 -0.20 0.23 -0.06 16 1 -0.20 0.06 -0.03 0.39 -0.07 0.04 -0.14 -0.02 0.02 28 29 30 AG AU AU Frequencies -- 1605.9160 1677.6938 1679.5134 Red. masses -- 1.2448 1.4313 1.2230 Frc consts -- 1.8914 2.3736 2.0326 IR Inten -- 0.0000 0.1998 11.5611 Raman Activ -- 18.3294 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 0.00 0.02 -0.09 0.00 0.02 0.00 0.02 -0.02 2 1 0.29 -0.01 -0.06 0.21 -0.01 -0.04 0.00 0.03 0.00 3 6 0.00 -0.02 -0.01 0.07 0.02 0.00 -0.06 -0.03 0.02 4 1 0.19 0.29 -0.08 -0.10 -0.28 -0.02 0.15 0.32 -0.07 5 1 0.27 -0.03 0.03 -0.35 0.05 -0.03 0.33 -0.06 0.00 6 6 0.00 0.02 0.01 0.07 -0.03 -0.03 0.06 -0.04 0.00 7 1 0.18 -0.31 0.00 -0.06 0.29 0.05 -0.14 0.33 -0.01 8 1 0.24 0.01 -0.13 -0.32 -0.03 0.17 -0.31 -0.04 0.13 9 6 0.10 0.00 -0.02 -0.09 0.00 0.02 0.00 0.02 -0.02 10 1 -0.29 0.01 0.06 0.21 -0.01 -0.04 0.00 0.03 0.00 11 6 0.00 0.02 0.01 0.07 0.02 0.00 -0.06 -0.03 0.02 12 1 -0.19 -0.29 0.08 -0.10 -0.28 -0.02 0.15 0.32 -0.07 13 1 -0.27 0.03 -0.03 -0.35 0.05 -0.03 0.33 -0.06 0.00 14 6 0.00 -0.02 -0.01 0.07 -0.03 -0.03 0.06 -0.04 0.00 15 1 -0.18 0.31 0.00 -0.06 0.29 0.05 -0.14 0.33 -0.01 16 1 -0.24 -0.01 0.13 -0.32 -0.03 0.17 -0.31 -0.04 0.13 31 32 33 AG AG AU Frequencies -- 1680.7424 1731.8652 3299.1373 Red. masses -- 1.2184 2.5129 1.0604 Frc consts -- 2.0280 4.4407 6.8003 IR Inten -- 0.0000 0.0000 18.9720 Raman Activ -- 18.7397 3.3248 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 -0.19 0.01 0.04 0.00 0.02 -0.01 2 1 0.00 -0.03 0.01 0.33 -0.01 -0.07 0.01 -0.27 0.08 3 6 0.05 0.03 -0.02 0.11 0.03 -0.04 0.03 0.01 0.00 4 1 -0.15 -0.33 0.05 -0.03 -0.22 0.01 -0.33 0.19 -0.03 5 1 -0.33 0.06 0.00 -0.32 0.08 0.03 -0.02 -0.26 0.02 6 6 -0.05 0.04 0.00 0.12 -0.04 0.00 -0.03 0.01 0.01 7 1 0.14 -0.34 -0.01 -0.01 0.22 0.00 0.30 0.16 -0.16 8 1 0.30 0.04 -0.13 -0.31 -0.05 0.09 0.00 -0.26 0.02 9 6 0.00 0.02 -0.02 0.19 -0.01 -0.04 0.00 0.02 -0.01 10 1 0.00 0.03 -0.01 -0.33 0.01 0.07 0.01 -0.27 0.08 11 6 -0.05 -0.03 0.02 -0.11 -0.03 0.04 0.03 0.01 0.00 12 1 0.15 0.33 -0.05 0.03 0.22 -0.01 -0.33 0.19 -0.03 13 1 0.33 -0.06 0.00 0.32 -0.08 -0.03 -0.02 -0.26 0.02 14 6 0.05 -0.04 0.00 -0.12 0.04 0.00 -0.03 0.01 0.01 15 1 -0.14 0.34 0.01 0.01 -0.22 0.00 0.30 0.16 -0.16 16 1 -0.30 -0.04 0.13 0.31 0.05 -0.09 0.00 -0.26 0.02 34 35 36 AG AG AU Frequencies -- 3299.6152 3303.9572 3305.9823 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7924 6.8389 6.8071 IR Inten -- 0.0000 0.0000 42.1830 Raman Activ -- 48.8333 149.9464 0.0000 Depolar (P) -- 0.7500 0.2664 0.0000 Depolar (U) -- 0.8571 0.4207 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 -0.37 0.11 0.00 0.00 0.00 3 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 4 1 -0.32 0.19 -0.03 -0.30 0.17 -0.03 0.32 -0.18 0.03 5 1 -0.02 -0.32 0.02 -0.01 -0.23 0.02 0.02 0.34 -0.03 6 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.03 0.02 0.01 7 1 -0.30 -0.17 0.16 0.28 0.15 -0.14 0.29 0.16 -0.15 8 1 -0.01 0.32 -0.02 0.00 -0.23 0.02 0.01 -0.34 0.02 9 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.37 -0.11 0.00 0.00 0.00 11 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 12 1 0.32 -0.19 0.03 0.30 -0.17 0.03 0.32 -0.18 0.03 13 1 0.02 0.32 -0.02 0.01 0.23 -0.02 0.02 0.34 -0.03 14 6 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.03 0.02 0.01 15 1 0.30 0.17 -0.16 -0.28 -0.15 0.14 0.29 0.16 -0.15 16 1 0.01 -0.32 0.02 0.00 0.23 -0.02 0.01 -0.34 0.02 37 38 39 AU AG AU Frequencies -- 3316.9489 3319.5149 3372.3980 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0513 7.0358 7.4688 IR Inten -- 26.5106 0.0000 6.2121 Raman Activ -- 0.0000 319.3443 0.0000 Depolar (P) -- 0.0000 0.1421 0.0000 Depolar (U) -- 0.0000 0.2489 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.02 0.00 0.05 -0.02 0.00 0.00 0.00 2 1 -0.01 0.60 -0.17 0.01 -0.54 0.16 0.00 0.00 0.00 3 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.02 -0.04 0.00 4 1 -0.07 0.04 0.00 0.12 -0.07 0.01 -0.30 0.16 -0.03 5 1 -0.02 -0.22 0.02 0.02 0.26 -0.02 0.03 0.36 -0.03 6 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.02 0.04 -0.01 7 1 0.07 0.04 -0.03 -0.11 -0.06 0.06 -0.27 -0.14 0.14 8 1 0.01 -0.22 0.01 -0.01 0.26 -0.01 0.02 -0.37 0.02 9 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 0.00 0.00 10 1 -0.01 0.60 -0.17 -0.01 0.54 -0.16 0.00 0.00 0.00 11 6 0.01 0.02 0.00 0.01 0.02 0.00 0.02 -0.04 0.00 12 1 -0.07 0.04 0.00 -0.12 0.07 -0.01 -0.30 0.16 -0.03 13 1 -0.02 -0.22 0.02 -0.02 -0.26 0.02 0.03 0.36 -0.03 14 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.02 0.04 -0.01 15 1 0.07 0.04 -0.03 0.11 0.06 -0.06 -0.27 -0.14 0.14 16 1 0.01 -0.22 0.01 0.01 -0.26 0.01 0.02 -0.37 0.02 40 41 42 AG AG AU Frequencies -- 3378.0404 3378.3820 3382.9122 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4934 7.4883 7.4989 IR Inten -- 0.0000 0.0000 43.3200 Raman Activ -- 124.7050 93.0033 0.0000 Depolar (P) -- 0.6442 0.7500 0.0000 Depolar (U) -- 0.7836 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.16 -0.05 0.00 0.00 0.00 0.00 -0.17 0.05 3 6 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 4 1 -0.29 0.16 -0.02 0.28 -0.15 0.02 0.27 -0.15 0.02 5 1 0.04 0.36 -0.03 -0.04 -0.37 0.02 -0.04 -0.37 0.03 6 6 -0.02 -0.04 0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 7 1 0.26 0.13 -0.13 0.26 0.13 -0.14 -0.25 -0.13 0.13 8 1 -0.02 0.35 -0.02 -0.02 0.38 -0.02 0.02 -0.37 0.02 9 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.16 0.05 0.00 0.00 0.00 0.00 -0.17 0.05 11 6 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 12 1 0.29 -0.16 0.02 -0.28 0.15 -0.02 0.27 -0.15 0.02 13 1 -0.04 -0.36 0.03 0.04 0.37 -0.02 -0.04 -0.37 0.03 14 6 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 15 1 -0.26 -0.13 0.13 -0.26 -0.13 0.14 -0.25 -0.13 0.13 16 1 0.02 -0.35 0.02 0.02 -0.38 0.02 0.02 -0.37 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 393.10051 447.38404 730.06174 X 0.19429 0.97948 0.05351 Y -0.08846 -0.03683 0.99540 Z 0.97695 -0.19813 0.07949 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19360 0.11864 Rotational constants (GHZ): 4.59104 4.03399 2.47204 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.6 (Joules/Mol) 95.77189 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.71 569.85 603.16 607.47 715.48 (Kelvin) 760.05 827.25 1260.63 1261.39 1302.39 1308.83 1466.41 1564.05 1578.43 1593.25 1633.50 1636.41 1676.10 1758.30 1794.75 1823.23 1967.70 2002.08 2031.02 2034.97 2266.20 2310.55 2413.82 2416.44 2418.21 2491.76 4746.72 4747.40 4753.65 4756.57 4772.34 4776.04 4852.12 4860.24 4860.73 4867.25 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.847 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.885 7.775 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.785 1.422 0.884 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813096D-57 -57.089858 -131.454256 Total V=0 0.129223D+14 13.111339 30.189974 Vib (Bot) 0.216883D-69 -69.663774 -160.406767 Vib (Bot) 1 0.947274D+00 -0.023524 -0.054166 Vib (Bot) 2 0.451304D+00 -0.345531 -0.795614 Vib (Bot) 3 0.419102D+00 -0.377681 -0.869642 Vib (Bot) 4 0.415176D+00 -0.381768 -0.879053 Vib (Bot) 5 0.331299D+00 -0.479780 -1.104735 Vib (Bot) 6 0.303235D+00 -0.518220 -1.193246 Vib (Bot) 7 0.266359D+00 -0.574532 -1.322909 Vib (V=0) 0.344686D+01 0.537423 1.237463 Vib (V=0) 1 0.157113D+01 0.196213 0.451798 Vib (V=0) 2 0.117355D+01 0.069503 0.160037 Vib (V=0) 3 0.115242D+01 0.061609 0.141860 Vib (V=0) 4 0.114990D+01 0.060660 0.139676 Vib (V=0) 5 0.109980D+01 0.041313 0.095127 Vib (V=0) 6 0.108477D+01 0.035336 0.081365 Vib (V=0) 7 0.106652D+01 0.027970 0.064403 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128268D+06 5.108118 11.761877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030721 0.000105451 -0.000001581 2 1 0.000022508 0.000011224 0.000009525 3 6 0.000041594 -0.000021178 0.000022953 4 1 -0.000017991 -0.000021604 -0.000018208 5 1 0.000002219 -0.000003680 0.000028447 6 6 -0.000011372 -0.000054016 -0.000003792 7 1 0.000017783 -0.000010217 -0.000013691 8 1 0.000021338 0.000001866 0.000008968 9 6 0.000030721 -0.000105451 0.000001581 10 1 -0.000022508 -0.000011224 -0.000009525 11 6 -0.000041594 0.000021178 -0.000022953 12 1 0.000017991 0.000021604 0.000018208 13 1 -0.000002219 0.000003680 -0.000028447 14 6 0.000011372 0.000054016 0.000003792 15 1 -0.000017783 0.000010217 0.000013691 16 1 -0.000021338 -0.000001866 -0.000008968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105451 RMS 0.000030037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031707 RMS 0.000014245 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 --- -0.05781 0.00585 0.01079 0.01263 0.01328 Eigenvalues --- 0.02096 0.02597 0.02783 0.02820 0.03424 Eigenvalues --- 0.03590 0.04629 0.05253 0.05371 0.06333 Eigenvalues --- 0.06489 0.06615 0.07090 0.07423 0.08218 Eigenvalues --- 0.08406 0.10503 0.10799 0.12422 0.13970 Eigenvalues --- 0.14687 0.15964 0.16937 0.34256 0.35954 Eigenvalues --- 0.36663 0.38870 0.38933 0.39140 0.39204 Eigenvalues --- 0.39584 0.39662 0.39743 0.39753 0.46211 Eigenvalues --- 0.51528 0.54425 Eigenvectors required to have negative eigenvalues: R6 R10 R7 R11 D12 1 -0.46047 0.46047 -0.23085 0.23085 -0.17963 D39 D9 D36 R14 R3 1 -0.17963 -0.17112 -0.17112 0.14339 -0.14339 Angle between quadratic step and forces= 52.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037804 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.35D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62537 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R3 2.62543 -0.00003 0.00000 -0.00010 -0.00010 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R6 3.81791 0.00003 0.00000 0.00015 0.00015 3.81806 R7 4.64335 -0.00001 0.00000 -0.00004 -0.00004 4.64331 R8 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 3.81791 0.00003 0.00000 0.00015 0.00015 3.81806 R11 4.64335 -0.00001 0.00000 -0.00004 -0.00004 4.64331 R12 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03306 R13 2.62537 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R14 2.62543 -0.00003 0.00000 -0.00010 -0.00010 2.62534 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R17 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06317 -0.00003 0.00000 -0.00034 -0.00034 2.06283 A2 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A3 2.10274 0.00002 0.00000 0.00040 0.00040 2.10314 A4 2.07727 0.00000 0.00000 -0.00019 -0.00019 2.07708 A5 2.07463 -0.00001 0.00000 0.00011 0.00011 2.07474 A6 1.77770 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A7 2.22237 -0.00002 0.00000 -0.00009 -0.00009 2.22228 A8 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 A9 1.75550 0.00000 0.00000 -0.00021 -0.00021 1.75528 A10 1.51968 0.00000 0.00000 0.00013 0.00013 1.51981 A11 1.68296 0.00002 0.00000 0.00020 0.00020 1.68316 A12 1.43577 0.00001 0.00000 -0.00009 -0.00009 1.43568 A13 2.07719 0.00000 0.00000 -0.00012 -0.00012 2.07708 A14 2.07486 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A15 1.77732 0.00001 0.00000 0.00030 0.00030 1.77762 A16 1.98637 0.00002 0.00000 0.00015 0.00015 1.98651 A17 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A18 2.06317 -0.00003 0.00000 -0.00034 -0.00034 2.06283 A19 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A20 2.10274 0.00002 0.00000 0.00040 0.00040 2.10314 A21 1.77770 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A22 1.75550 0.00000 0.00000 -0.00021 -0.00021 1.75528 A23 1.68296 0.00002 0.00000 0.00020 0.00020 1.68316 A24 2.22237 -0.00002 0.00000 -0.00009 -0.00009 2.22228 A25 1.51968 0.00000 0.00000 0.00013 0.00013 1.51981 A26 1.43577 0.00001 0.00000 -0.00009 -0.00009 1.43568 A27 2.07727 0.00000 0.00000 -0.00019 -0.00019 2.07708 A28 2.07463 -0.00001 0.00000 0.00011 0.00011 2.07474 A29 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 A30 1.77732 0.00001 0.00000 0.00030 0.00030 1.77762 A31 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A32 2.07719 0.00000 0.00000 -0.00012 -0.00012 2.07708 A33 2.07486 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A34 1.98637 0.00002 0.00000 0.00015 0.00015 1.98651 D1 -0.31647 0.00002 0.00000 0.00091 0.00091 -0.31556 D2 -2.87177 0.00001 0.00000 0.00074 0.00074 -2.87103 D3 1.59173 0.00001 0.00000 0.00051 0.00051 1.59224 D4 1.61147 0.00002 0.00000 0.00083 0.00083 1.61230 D5 -3.10358 0.00002 0.00000 0.00090 0.00090 -3.10268 D6 0.62430 0.00002 0.00000 0.00073 0.00073 0.62503 D7 -1.19538 0.00001 0.00000 0.00050 0.00050 -1.19487 D8 -1.17563 0.00002 0.00000 0.00082 0.00082 -1.17482 D9 0.31578 0.00000 0.00000 -0.00021 -0.00021 0.31556 D10 2.87135 0.00000 0.00000 -0.00031 -0.00031 2.87103 D11 -1.59199 0.00001 0.00000 -0.00025 -0.00025 -1.59224 D12 3.10294 -0.00001 0.00000 -0.00026 -0.00026 3.10268 D13 -0.62467 -0.00001 0.00000 -0.00036 -0.00036 -0.62503 D14 1.19518 0.00000 0.00000 -0.00030 -0.00030 1.19488 D15 0.96003 -0.00002 0.00000 -0.00053 -0.00053 0.95950 D16 -1.15792 0.00000 0.00000 -0.00047 -0.00047 -1.15839 D17 3.10538 -0.00002 0.00000 -0.00085 -0.00085 3.10453 D18 0.98743 0.00000 0.00000 -0.00079 -0.00079 0.98664 D19 -1.15770 -0.00001 0.00000 -0.00069 -0.00069 -1.15839 D20 3.00753 0.00001 0.00000 -0.00063 -0.00063 3.00690 D21 -0.96003 0.00002 0.00000 0.00053 0.00053 -0.95950 D22 -3.10538 0.00002 0.00000 0.00085 0.00085 -3.10453 D23 1.15770 0.00001 0.00000 0.00069 0.00069 1.15839 D24 1.15792 0.00000 0.00000 0.00047 0.00047 1.15839 D25 -0.98743 0.00000 0.00000 0.00079 0.00079 -0.98664 D26 -3.00753 -0.00001 0.00000 0.00063 0.00063 -3.00690 D27 -1.59173 -0.00001 0.00000 -0.00051 -0.00051 -1.59224 D28 -1.61147 -0.00002 0.00000 -0.00083 -0.00083 -1.61230 D29 0.31647 -0.00002 0.00000 -0.00091 -0.00091 0.31556 D30 2.87177 -0.00001 0.00000 -0.00074 -0.00074 2.87103 D31 1.19538 -0.00001 0.00000 -0.00050 -0.00050 1.19487 D32 1.17563 -0.00002 0.00000 -0.00082 -0.00082 1.17482 D33 3.10358 -0.00002 0.00000 -0.00090 -0.00090 3.10268 D34 -0.62430 -0.00002 0.00000 -0.00073 -0.00073 -0.62503 D35 1.59199 -0.00001 0.00000 0.00025 0.00025 1.59224 D36 -0.31578 0.00000 0.00000 0.00021 0.00021 -0.31556 D37 -2.87135 0.00000 0.00000 0.00031 0.00031 -2.87103 D38 -1.19518 0.00000 0.00000 0.00030 0.00030 -1.19488 D39 -3.10294 0.00001 0.00000 0.00026 0.00026 -3.10268 D40 0.62467 0.00001 0.00000 0.00036 0.00036 0.62503 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001344 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.721667D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -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) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,15) 2.4572 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R11 R(7,11) 2.4572 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.211 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1943 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4782 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0188 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8676 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8548 -DE/DX = 0.0 ! ! A7 A(1,3,15) 127.3322 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8103 -DE/DX = 0.0 ! ! A9 A(4,3,14) 100.5826 -DE/DX = 0.0 ! ! A10 A(4,3,15) 87.0712 -DE/DX = 0.0 ! ! A11 A(5,3,14) 96.4268 -DE/DX = 0.0 ! ! A12 A(5,3,15) 82.2636 -DE/DX = 0.0 ! ! A13 A(1,6,7) 119.0144 -DE/DX = 0.0 ! ! A14 A(1,6,8) 118.8805 -DE/DX = 0.0 ! ! A15 A(1,6,11) 101.833 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8104 -DE/DX = 0.0 ! ! A17 A(8,6,11) 96.4421 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.211 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1943 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4782 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8548 -DE/DX = 0.0 ! ! A22 A(6,11,12) 100.5826 -DE/DX = 0.0 ! ! A23 A(6,11,13) 96.4268 -DE/DX = 0.0 ! ! A24 A(7,11,9) 127.3322 -DE/DX = 0.0 ! ! A25 A(7,11,12) 87.0712 -DE/DX = 0.0 ! ! A26 A(7,11,13) 82.2636 -DE/DX = 0.0 ! ! A27 A(9,11,12) 119.0188 -DE/DX = 0.0 ! ! A28 A(9,11,13) 118.8676 -DE/DX = 0.0 ! ! A29 A(12,11,13) 113.8103 -DE/DX = 0.0 ! ! A30 A(3,14,9) 101.833 -DE/DX = 0.0 ! ! A31 A(3,14,16) 96.4421 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0144 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8805 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8104 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1325 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5405 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.1995 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 92.3307 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.8221 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.7699 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) -68.4902 -DE/DX = 0.0 ! ! D8 D(6,1,3,15) -67.3589 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 18.0926 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 164.5162 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -91.2144 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 177.7855 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) -35.7908 -DE/DX = 0.0 ! ! D14 D(3,1,6,11) 68.4786 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 55.0057 -DE/DX = 0.0 ! ! D16 D(1,3,14,16) -66.3442 -DE/DX = 0.0 ! ! D17 D(4,3,14,9) 177.9254 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.5755 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3315 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) 172.3186 -DE/DX = 0.0 ! ! D21 D(1,6,11,9) -55.0057 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) -177.9254 -DE/DX = 0.0 ! ! D23 D(1,6,11,13) 66.3315 -DE/DX = 0.0 ! ! D24 D(8,6,11,9) 66.3442 -DE/DX = 0.0 ! ! D25 D(8,6,11,12) -56.5755 -DE/DX = 0.0 ! ! D26 D(8,6,11,13) -172.3186 -DE/DX = 0.0 ! ! D27 D(10,9,11,6) -91.1995 -DE/DX = 0.0 ! ! D28 D(10,9,11,7) -92.3307 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) 18.1325 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 164.5405 -DE/DX = 0.0 ! ! D31 D(14,9,11,6) 68.4902 -DE/DX = 0.0 ! ! D32 D(14,9,11,7) 67.3589 -DE/DX = 0.0 ! ! D33 D(14,9,11,12) 177.8221 -DE/DX = 0.0 ! ! D34 D(14,9,11,13) -35.7699 -DE/DX = 0.0 ! ! D35 D(10,9,14,3) 91.2144 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -18.0926 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -164.5162 -DE/DX = 0.0 ! ! D38 D(11,9,14,3) -68.4786 -DE/DX = 0.0 ! ! D39 D(11,9,14,15) -177.7855 -DE/DX = 0.0 ! ! D40 D(11,9,14,16) 35.7908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RHF|3-21G|C6H10|RW1813|09-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.2592793337,-0.4206550245,1.3520221374|H,0.2 790771964,-1.4568103705,1.6408749691|C,1.3855278377,0.1111821681,0.736 5271141|H,2.3238393669,-0.4076336636,0.8270004312|H,1.4848931399,1.178 7622753,0.6701724822|C,-0.9765137364,0.199750946,1.2174053456|H,-1.839 7524784,-0.251905658,1.6741744129|H,-1.0171325121,1.2725589347,1.17981 55254|C,-0.2592793337,0.4206550245,-1.3520221374|H,-0.2790771964,1.456 8103705,-1.6408749691|C,-1.3855278377,-0.1111821681,-0.7365271141|H,-2 .3238393669,0.4076336636,-0.8270004312|H,-1.4848931399,-1.1787622753,- 0.6701724822|C,0.9765137364,-0.199750946,-1.2174053456|H,1.8397524784, 0.251905658,-1.6741744129|H,1.0171325121,-1.2725589347,-1.1798155254|| Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193223|RMSD=1.108e-009|RM SF=3.004e-005|ZeroPoint=0.1526222|Thermal=0.1579808|Dipole=0.,0.,0.|Di poleDeriv=-0.0063784,0.0192073,-0.1542873,-0.0528721,0.053807,-0.26519 75,-0.1409309,0.0887831,-0.6848824,0.0374918,-0.0035388,0.0301116,0.01 98682,-0.1114286,0.1239241,0.025803,0.0090993,0.1564777,0.065069,-0.10 75521,0.1261046,0.1080086,0.093075,0.0635286,0.1474545,-0.0447806,0.09 42135,-0.0919436,0.0398596,-0.0238219,0.0522883,0.0253258,0.0137288,-0 .0845686,-0.0089276,0.1208192,0.0172381,0.0214512,-0.0208561,-0.047340 3,-0.0917836,-0.0270092,-0.0070654,0.0126187,0.0453339,-0.0276389,0.08 91529,-0.06765,-0.0672083,0.0924598,0.1071161,-0.0999544,-0.0747718,0. 1877908,-0.0261128,-0.0352214,0.0865133,-0.0370256,0.0313128,0.02728,0 .1452425,-0.0027819,0.0489052,0.0322749,-0.0233587,0.0238858,0.0242812 ,-0.0927683,-0.043371,0.0140193,0.0207608,0.0313419,-0.0063784,0.01920 73,-0.1542873,-0.0528721,0.053807,-0.2651975,-0.1409309,0.0887831,-0.6 848824,0.0374918,-0.0035388,0.0301116,0.0198682,-0.1114286,0.1239241,0 .025803,0.0090993,0.1564777,0.065069,-0.1075521,0.1261046,0.1080086,0. 093075,0.0635286,0.1474545,-0.0447806,0.0942135,-0.0919436,0.0398596,- 0.0238219,0.0522883,0.0253258,0.0137288,-0.0845686,-0.0089276,0.120819 2,0.0172381,0.0214512,-0.0208561,-0.0473403,-0.0917836,-0.0270092,-0.0 070654,0.0126187,0.0453339,-0.0276389,0.0891529,-0.06765,-0.0672083,0. 0924598,0.1071161,-0.0999544,-0.0747718,0.1877908,-0.0261128,-0.035221 4,0.0865133,-0.0370256,0.0313128,0.02728,0.1452425,-0.0027819,0.048905 2,0.0322749,-0.0233587,0.0238858,0.0242812,-0.0927683,-0.043371,0.0140 193,0.0207608,0.0313419|Polar=70.4827546,-2.1383413,51.1257313,-1.8282 797,-6.8545112,63.2541359|PolarDeriv=-0.997573,-3.9517376,0.3431536,-0 .6885126,-0.027394,2.6652276,-1.6396414,0.5189661,3.2645682,-0.1852118 ,0.9143438,-2.9532773,-0.5805673,-0.0796726,-0.3827308,2.5865203,-4.51 19341,11.0507662,0.3262507,-1.3724868,-0.0708743,0.8132349,0.0180513,- 0.1646521,-0.2670539,0.5030768,-7.653767,-0.2130962,3.5892473,-1.78746 69,0.4307059,-0.0812047,0.559889,-0.0861183,-1.7845203,1.2500586,0.565 5885,3.3751944,0.558107,2.5320101,-0.7050518,2.3347732,3.5092268,-0.50 95448,-2.4772008,1.3872919,0.5811962,0.9915649,4.2799302,1.2155067,-0. 3725905,-0.568538,7.0702203,-4.0622488,8.7618478,-2.0062275,0.8364672, 1.5709897,-0.406243,0.20252,-2.700715,2.622585,-0.9769239,-0.5680006,0 .3009058,-0.2094659,0.5599016,-0.4342864,-0.09076,1.7219043,-1.3544307 ,0.87478,2.0122896,1.6089118,0.5382851,0.4934906,0.0916429,-0.1615529, 1.3625582,2.4488041,6.231438,0.386625,0.8023188,0.4939353,-0.4279013,- 0.0886961,0.5488981,0.6773388,0.7705724,0.3838306,2.9101289,3.5287012, -1.3005568,-0.0223569,2.085336,-4.7085464,2.0397093,0.0789482,-2.44823 21,-1.8827552,0.4903641,2.6829838,2.7364456,-0.0526913,0.0991513,-2.33 05396,6.8473124,-1.6473923,-6.4110634,-1.3149199,-0.6383742,3.5532518, 0.3365292,-1.7021158,-1.7506818,-2.0906555,-0.5723328,1.1212153,1.1582 874,-0.8720463,1.9851402,0.4076949,0.1382562,-2.7676869,-1.5399919,2.9 910231,-1.2573028,1.4520736,-0.0428288,0.8796564,-0.3369655,-0.1170848 ,0.7897178,-1.6596841,6.5628136,-0.5079469,1.696074,0.8806787,-0.24622 27,-0.1278937,0.6735718,-0.527564,0.9183154,0.8551957,0.997573,3.95173 76,-0.3431536,0.6885126,0.027394,-2.6652276,1.6396414,-0.5189661,-3.26 45682,0.1852118,-0.9143438,2.9532773,0.5805673,0.0796726,0.3827308,-2. 5865203,4.5119341,-11.0507662,-0.3262507,1.3724868,0.0708743,-0.813234 9,-0.0180513,0.1646521,0.2670539,-0.5030768,7.653767,0.2130962,-3.5892 473,1.7874669,-0.4307059,0.0812047,-0.559889,0.0861183,1.7845203,-1.25 00586,-0.5655885,-3.3751944,-0.558107,-2.5320101,0.7050518,-2.3347732, -3.5092268,0.5095448,2.4772008,-1.3872919,-0.5811962,-0.9915649,-4.279 9302,-1.2155067,0.3725905,0.568538,-7.0702203,4.0622488,-8.7618478,2.0 062275,-0.8364672,-1.5709897,0.406243,-0.20252,2.700715,-2.622585,0.97 69239,0.5680006,-0.3009058,0.2094659,-0.5599016,0.4342864,0.09076,-1.7 219043,1.3544307,-0.87478,-2.0122896,-1.6089118,-0.5382851,-0.4934906, -0.0916429,0.1615529,-1.3625582,-2.4488041,-6.231438,-0.386625,-0.8023 188,-0.4939353,0.4279013,0.0886961,-0.5488981,-0.6773388,-0.7705724,-0 .3838306,-2.9101289,-3.5287012,1.3005568,0.0223569,-2.085336,4.7085464 ,-2.0397093,-0.0789482,2.4482321,1.8827552,-0.4903641,-2.6829838,-2.73 64456,0.0526913,-0.0991513,2.3305396,-6.8473124,1.6473923,6.4110634,1. 3149199,0.6383742,-3.5532518,-0.3365292,1.7021158,1.7506818,2.0906555, 0.5723328,-1.1212153,-1.1582874,0.8720463,-1.9851402,-0.4076949,-0.138 2562,2.7676869,1.5399919,-2.9910231,1.2573028,-1.4520736,0.0428288,-0. 8796564,0.3369655,0.1170848,-0.7897178,1.6596841,-6.5628136,0.5079469, -1.696074,-0.8806787,0.2462227,0.1278937,-0.6735718,0.527564,-0.918315 4,-0.8551957|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=CI [X(C6H10)] |NImag=1||0.70032948,-0.03758994,0.70678600,-0.09241726,-0.18252190,0. 30034100,-0.06985300,0.00562600,0.00402865,0.07178216,0.00758195,-0.33 906338,0.08681863,-0.00863131,0.36102701,0.00365685,0.07724344,-0.0671 4219,-0.00653685,-0.09552543,0.05896703,-0.29026693,-0.09861122,0.1042 0239,0.00228198,0.00303212,0.00075878,0.75596822,-0.08289221,-0.176713 30,0.06143303,-0.03389662,-0.01169605,0.01698940,-0.00228013,0.7139648 7,0.00999698,0.06351845,-0.09120596,0.00749861,0.00249533,0.00069891,- 0.07552062,-0.09485701,0.10055110,-0.01895405,0.01855686,-0.00726232,0 .00093665,-0.00074958,-0.00075266,-0.29406043,0.12623059,-0.01299851,0 .31337375,-0.01257253,0.00975935,-0.00369493,-0.00001059,0.00078610,-0 .00178765,0.12972814,-0.13989673,0.01967666,-0.13963913,0.14006031,0.0 2808813,-0.01184871,0.00365902,-0.00192368,-0.00176488,-0.00433075,-0. 02881173,0.01910158,-0.03780343,0.01821000,-0.01840181,0.04624061,0.00 436260,-0.03192095,0.00085518,-0.00364532,-0.00152796,0.00253907,-0.07 005154,-0.02182485,0.01066419,0.00568438,0.03170210,-0.00091243,0.0663 7664,0.00433931,-0.01139186,0.00030881,-0.00148982,0.00091532,0.001062 12,-0.02628481,-0.36893860,0.02870057,-0.00296094,-0.01331907,0.000885 78,0.02779118,0.39059063,0.01582539,0.02407694,-0.00469523,0.00495898, 0.00314392,0.00512389,-0.00053179,0.01523410,-0.02805129,0.00075804,0. 00394368,0.00054190,-0.00670412,-0.02722494,0.05054093,-0.28475909,0.1 2316671,-0.01502467,0.00158728,-0.00276449,0.00015954,-0.06742272,0.00 669483,0.07254260,-0.00391878,-0.00414390,-0.00084809,-0.00060140,-0.0 0086395,-0.00937963,0.70496143,0.10921852,-0.19222558,0.02673319,0.036 79273,-0.01414164,0.00263033,-0.00674920,0.01962770,-0.01753915,-0.003 12965,0.00009856,0.00537369,-0.00034697,0.00130597,0.00105613,-0.03711 249,0.71677936,0.07885378,0.01573048,-0.08115297,-0.00707224,0.0042348 7,0.00383424,-0.00901689,-0.01720613,0.08546624,0.00329299,0.00055611, -0.00241958,-0.00235996,-0.00228299,-0.01135532,-0.18887530,-0.0829737 9,0.14869815,-0.02364903,-0.01904960,0.01822114,0.00104280,-0.00004389 ,-0.00166580,-0.00390097,0.00523289,-0.00252710,-0.00117354,-0.0006002 5,0.00082779,0.00034001,0.00016999,0.00005278,-0.25502920,-0.09892460, 0.10494097,0.27610512,0.01229616,0.01024303,-0.00966867,-0.00071356,0. 00078773,-0.00161040,0.00434665,-0.00053619,-0.00094850,0.00093210,0.0 0075459,0.00027177,0.00056102,0.00045392,0.00005938,-0.10170740,-0.122 93056,0.06202328,0.10988669,0.12151261,-0.01713434,-0.00246955,0.00786 780,-0.00051064,-0.00196360,-0.00443785,0.00196413,0.00356196,-0.00179 399,-0.00010877,0.00061945,0.00042895,0.00048834,0.00075715,0.00027550 ,0.12059806,0.05900206,-0.09379652,-0.11522225,-0.06386879,0.10204672, -0.00056604,0.03797970,-0.00196264,-0.00465411,0.00306440,0.00174505,0 .00202192,0.00063083,-0.00348605,0.00011103,-0.00047432,-0.00036651,-0 .00037658,-0.00092887,0.00037663,-0.06442626,0.00427976,0.00709021,0.0 0310398,-0.02882338,-0.00056871,0.06524005,-0.00487949,-0.01364675,0.0 0232479,0.00218050,0.00060581,0.00034908,-0.00009463,0.00123582,-0.002 40999,0.00016477,0.00049310,0.00079118,0.00065962,0.00038767,-0.000976 28,0.01378965,-0.37146000,0.02054845,0.00187009,-0.01123912,-0.0000923 9,-0.01287877,0.39367164,-0.01573582,0.01106960,0.00251117,-0.00051832 ,0.00242352,0.00643971,0.00376600,0.00034451,-0.01391975,0.00002410,0. 00027416,0.00046695,0.00056873,-0.00065955,0.00200262,0.01735843,0.009 11962,-0.03117964,-0.00150391,0.01635770,0.00104377,-0.00188254,-0.019 03310,0.04859127,-0.10235465,0.00468495,0.01678249,-0.00084358,-0.0000 1081,0.00025515,0.01971857,0.01521320,-0.12797023,0.00089916,0.0024851 0,0.00577087,0.00253242,0.00280341,0.01238460,0.06674733,-0.01563589,0 .10062010,-0.00160083,-0.00273688,-0.00631055,-0.00174238,-0.00230485, -0.01266614,0.70032948,0.00468495,0.00437761,0.00268196,0.00010661,0.0 0049512,0.00026724,-0.00595529,-0.00070221,0.01222297,-0.00118716,-0.0 0060763,-0.00237143,-0.00231131,0.00155413,-0.00335792,0.00517475,-0.0 0002668,0.00102228,0.00024114,-0.00046071,-0.00219039,0.00108874,0.001 62287,-0.00307346,-0.03758994,0.70678600,0.01678249,0.00268196,-0.0239 8112,0.00023926,-0.00030350,0.00033591,-0.01182205,0.00450570,0.001466 99,-0.00071549,-0.00111021,-0.00239418,-0.00260302,0.00055626,-0.00177 257,-0.01545868,0.01057250,-0.04624261,0.00029466,-0.00006561,-0.00003 935,0.00264236,0.00142996,0.00244428,-0.09241726,-0.18252190,0.3003410 0,-0.00084358,0.00010661,0.00023926,-0.00009523,-0.00002768,-0.0000937 0,0.00062429,0.00010205,-0.00044985,0.00007449,-0.00007313,0.00026271, 0.00004346,-0.00024131,-0.00028228,0.00067897,0.00020526,0.00041607,-0 .00003265,0.00006123,-0.00027250,0.00007181,0.00000965,0.00025576,-0.0 6985300,0.00562600,0.00402865,0.07178216,-0.00001081,0.00049512,-0.000 30350,-0.00002768,0.00000426,-0.00015071,-0.00000826,-0.00024839,-0.00 028122,0.00003235,0.00019953,0.00009136,0.00025139,0.00018922,0.000452 45,-0.00017116,-0.00024574,-0.00027755,0.00002256,0.00019465,0.0001137 9,-0.00004963,0.00019046,0.00049302,0.00758195,-0.33906338,0.08681863, -0.00863131,0.36102701,0.00025515,0.00026724,0.00033591,-0.00009370,-0 .00015071,-0.00050698,0.00032949,0.00092137,0.00063965,-0.00001492,-0. 00004832,-0.00007645,0.00014409,-0.00057411,-0.00007135,-0.00026675,0. 00091961,0.00059500,-0.00000717,-0.00007554,0.00003449,-0.00025018,-0. 00061042,-0.00010324,0.00365685,0.07724344,-0.06714219,-0.00653685,-0. 09552543,0.05896703,0.01971857,-0.00595529,-0.01182205,0.00062429,-0.0 0000826,0.00032949,-0.01191286,-0.00229850,0.03330698,0.00002835,-0.00 077650,-0.00264798,-0.00061363,-0.00104788,-0.00392143,-0.04505474,0.0 0297762,-0.02744813,0.00266231,0.00343383,0.01187609,-0.00002180,0.000 58806,0.00351676,-0.29026693,-0.09861122,0.10420239,0.00228198,0.00303 212,0.00075878,0.75596822,0.01521320,-0.00070221,0.00450570,0.00010205 ,-0.00024839,0.00092137,-0.00229850,-0.00260926,0.01334822,0.00002558, -0.00024642,-0.00032230,-0.00017218,0.00000195,-0.00081446,-0.00818160 ,-0.03228704,-0.01295612,0.00090865,0.00150380,0.00676586,-0.00349253, -0.00245997,-0.01604971,-0.08289221,-0.17671330,0.06143303,-0.03389662 ,-0.01169605,0.01698940,-0.00228013,0.71396487,-0.12797023,0.01222297, 0.00146699,-0.00044985,-0.00028122,0.00063965,0.03330698,0.01334822,-0 .10577737,0.00124245,0.00317358,0.00642525,0.00233047,0.00234854,0.010 15160,0.09413032,-0.01979706,0.11520954,-0.00520561,-0.00582925,-0.017 73302,-0.00355462,-0.00382213,-0.02432446,0.00999698,0.06351845,-0.091 20596,0.00749861,0.00249533,0.00069891,-0.07552062,-0.09485701,0.10055 110,0.00089916,-0.00118716,-0.00071549,0.00007449,0.00003235,-0.000014 92,0.00002835,0.00002558,0.00124245,-0.00004470,-0.00003950,-0.0001223 2,-0.00005712,0.00000311,-0.00012718,-0.00309724,0.00212007,-0.0014342 5,0.00039058,0.00021776,-0.00012949,-0.00019253,-0.00057723,0.00013833 ,-0.01895405,0.01855686,-0.00726232,0.00093665,-0.00074958,-0.00075266 ,-0.29406043,0.12623059,-0.01299851,0.31337375,0.00248510,-0.00060763, -0.00111021,-0.00007313,0.00019953,-0.00004832,-0.00077650,-0.00024642 ,0.00317358,-0.00003950,-0.00004955,-0.00012454,-0.00008041,-0.0000857 0,-0.00034194,-0.00537518,0.00179882,-0.00414374,0.00009838,-0.0001141 7,0.00088571,-0.00022827,0.00036890,0.00052379,-0.01257253,0.00975935, -0.00369493,-0.00001059,0.00078610,-0.00178765,0.12972814,-0.13989673, 0.01967666,-0.13963913,0.14006031,0.00577087,-0.00237143,-0.00239418,0 .00026271,0.00009136,-0.00007645,-0.00264798,-0.00032230,0.00642525,-0 .00012232,-0.00012454,-0.00066488,-0.00011143,-0.00019459,-0.00073827, -0.01760381,0.00766480,-0.01227289,0.00042678,0.00084006,0.00092604,-0 .00023831,0.00000804,0.00201170,0.02808813,-0.01184871,0.00365902,-0.0 0192368,-0.00176488,-0.00433075,-0.02881173,0.01910158,-0.03780343,0.0 1821000,-0.01840181,0.04624061,0.00253242,-0.00231131,-0.00260302,0.00 004346,0.00025139,0.00014409,-0.00061363,-0.00017218,0.00233047,-0.000 05712,-0.00008041,-0.00011143,-0.00000352,0.00002452,-0.00019347,-0.00 408435,-0.00302773,-0.00537955,0.00024965,0.00043801,0.00099253,-0.000 15569,-0.00021549,-0.00031863,0.00436260,-0.03192095,0.00085518,-0.003 64532,-0.00152796,0.00253907,-0.07005154,-0.02182485,0.01066419,0.0056 8438,0.03170210,-0.00091243,0.06637664,0.00280341,0.00155413,0.0005562 6,-0.00024131,0.00018922,-0.00057411,-0.00104788,0.00000195,0.00234854 ,0.00000311,-0.00008570,-0.00019459,0.00002452,-0.00003964,-0.00017371 ,-0.00211886,-0.00237501,-0.00318114,0.00055298,0.00030159,-0.00027054 ,0.00025194,0.00044948,-0.00005767,0.00433931,-0.01139186,0.00030881,- 0.00148982,0.00091532,0.00106212,-0.02628481,-0.36893860,0.02870057,-0 .00296094,-0.01331907,0.00088578,0.02779118,0.39059063,0.01238460,-0.0 0335792,-0.00177257,-0.00028228,0.00045245,-0.00007135,-0.00392143,-0. 00081446,0.01015160,-0.00012718,-0.00034194,-0.00073827,-0.00019347,-0 .00017371,-0.00113008,-0.01336434,-0.01548587,-0.02035057,0.00065823,0 .00036352,0.00163651,-0.00051040,0.00004501,-0.00210826,0.01582539,0.0 2407694,-0.00469523,0.00495898,0.00314392,0.00512389,-0.00053179,0.015 23410,-0.02805129,0.00075804,0.00394368,0.00054190,-0.00670412,-0.0272 2494,0.05054093,0.06674733,0.00517475,-0.01545868,0.00067897,-0.000171 16,-0.00026675,-0.04505474,-0.00818160,0.09413032,-0.00309724,-0.00537 518,-0.01760381,-0.00408435,-0.00211886,-0.01336434,-0.04893317,0.0098 6553,-0.05608886,0.00163015,0.00188420,0.00466624,0.00172178,0.0018633 4,0.00745494,-0.28475909,0.12316671,-0.01502467,0.00158728,-0.00276449 ,0.00015954,-0.06742272,0.00669483,0.07254260,-0.00391878,-0.00414390, -0.00084809,-0.00060140,-0.00086395,-0.00937963,0.70496143,-0.01563589 ,-0.00002668,0.01057250,0.00020526,-0.00024574,0.00091961,0.00297762,- 0.03228704,-0.01979706,0.00212007,0.00179882,0.00766480,-0.00302773,-0 .00237501,-0.01548587,0.00986553,-0.00347439,0.01451658,-0.00026959,-0 .00033725,-0.00054914,-0.00026337,-0.00010653,-0.00124348,0.10921852,- 0.19222558,0.02673319,0.03679273,-0.01414164,0.00263033,-0.00674920,0. 01962770,-0.01753915,-0.00312965,0.00009856,0.00537369,-0.00034697,0.0 0130597,0.00105613,-0.03711249,0.71677936,0.10062010,0.00102228,-0.046 24261,0.00041607,-0.00027755,0.00059500,-0.02744813,-0.01295612,0.1152 0954,-0.00143425,-0.00414374,-0.01227289,-0.00537955,-0.00318114,-0.02 035057,-0.05608886,0.01451658,-0.06787008,0.00103367,0.00262204,0.0049 0551,0.00142739,0.00176737,0.00793151,0.07885378,0.01573048,-0.0811529 7,-0.00707224,0.00423487,0.00383424,-0.00901689,-0.01720613,0.08546624 ,0.00329299,0.00055611,-0.00241958,-0.00235996,-0.00228299,-0.01135532 ,-0.18887530,-0.08297379,0.14869815,-0.00160083,0.00024114,0.00029466, -0.00003265,0.00002256,-0.00000717,0.00266231,0.00090865,-0.00520561,0 .00039058,0.00009838,0.00042678,0.00024965,0.00055298,0.00065823,0.001 63015,-0.00026959,0.00103367,-0.00005298,-0.00001405,-0.00014652,-0.00 008539,-0.00008138,-0.00017766,-0.02364903,-0.01904960,0.01822114,0.00 104280,-0.00004389,-0.00166580,-0.00390097,0.00523289,-0.00252710,-0.0 0117354,-0.00060025,0.00082779,0.00034001,0.00016999,0.00005278,-0.255 02920,-0.09892460,0.10494097,0.27610512,-0.00273688,-0.00046071,-0.000 06561,0.00006123,0.00019465,-0.00007554,0.00343383,0.00150380,-0.00582 925,0.00021776,-0.00011417,0.00084006,0.00043801,0.00030159,0.00036352 ,0.00188420,-0.00033725,0.00262204,-0.00001405,-0.00005112,-0.00012777 ,-0.00006238,-0.00008282,-0.00034321,0.01229616,0.01024303,-0.00966867 ,-0.00071356,0.00078773,-0.00161040,0.00434665,-0.00053619,-0.00094850 ,0.00093210,0.00075459,0.00027177,0.00056102,0.00045392,0.00005938,-0. 10170740,-0.12293056,0.06202328,0.10988669,0.12151261,-0.00631055,-0.0 0219039,-0.00003935,-0.00027250,0.00011379,0.00003449,0.01187609,0.006 76586,-0.01773302,-0.00012949,0.00088571,0.00092604,0.00099253,-0.0002 7054,0.00163651,0.00466624,-0.00054914,0.00490551,-0.00014652,-0.00012 777,-0.00065201,-0.00018162,-0.00017382,-0.00071255,-0.01713434,-0.002 46955,0.00786780,-0.00051064,-0.00196360,-0.00443785,0.00196413,0.0035 6196,-0.00179399,-0.00010877,0.00061945,0.00042895,0.00048834,0.000757 15,0.00027550,0.12059806,0.05900206,-0.09379652,-0.11522225,-0.0638687 9,0.10204672,-0.00174238,0.00108874,0.00264236,0.00007181,-0.00004963, -0.00025018,-0.00002180,-0.00349253,-0.00355462,-0.00019253,-0.0002282 7,-0.00023831,-0.00015569,0.00025194,-0.00051040,0.00172178,-0.0002633 7,0.00142739,-0.00008539,-0.00006238,-0.00018162,-0.00004980,-0.000093 85,-0.00028005,-0.00056604,0.03797970,-0.00196264,-0.00465411,0.003064 40,0.00174505,0.00202192,0.00063083,-0.00348605,0.00011103,-0.00047432 ,-0.00036651,-0.00037658,-0.00092887,0.00037663,-0.06442626,0.00427976 ,0.00709021,0.00310398,-0.02882338,-0.00056871,0.06524005,-0.00230485, 0.00162287,0.00142996,0.00000965,0.00019046,-0.00061042,0.00058806,-0. 00245997,-0.00382213,-0.00057723,0.00036890,0.00000804,-0.00021549,0.0 0044948,0.00004501,0.00186334,-0.00010653,0.00176737,-0.00008138,-0.00 008282,-0.00017382,-0.00009385,-0.00003056,-0.00014575,-0.00487949,-0. 01364675,0.00232479,0.00218050,0.00060581,0.00034908,-0.00009463,0.001 23582,-0.00240999,0.00016477,0.00049310,0.00079118,0.00065962,0.000387 67,-0.00097628,0.01378965,-0.37146000,0.02054845,0.00187009,-0.0112391 2,-0.00009239,-0.01287877,0.39367164,-0.01266614,-0.00307346,0.0024442 8,0.00025576,0.00049302,-0.00010324,0.00351676,-0.01604971,-0.02432446 ,0.00013833,0.00052379,0.00201170,-0.00031863,-0.00005767,-0.00210826, 0.00745494,-0.00124348,0.00793151,-0.00017766,-0.00034321,-0.00071255, -0.00028005,-0.00014575,-0.00109507,-0.01573582,0.01106960,0.00251117, -0.00051832,0.00242352,0.00643971,0.00376600,0.00034451,-0.01391975,0. 00002410,0.00027416,0.00046695,0.00056873,-0.00065955,0.00200262,0.017 35843,0.00911962,-0.03117964,-0.00150391,0.01635770,0.00104377,-0.0018 8254,-0.01903310,0.04859127||0.00003072,-0.00010545,0.00000158,-0.0000 2251,-0.00001122,-0.00000953,-0.00004159,0.00002118,-0.00002295,0.0000 1799,0.00002160,0.00001821,-0.00000222,0.00000368,-0.00002845,0.000011 37,0.00005402,0.00000379,-0.00001778,0.00001022,0.00001369,-0.00002134 ,-0.00000187,-0.00000897,-0.00003072,0.00010545,-0.00000158,0.00002251 ,0.00001122,0.00000953,0.00004159,-0.00002118,0.00002295,-0.00001799,- 0.00002160,-0.00001821,0.00000222,-0.00000368,0.00002845,-0.00001137,- 0.00005402,-0.00000379,0.00001778,-0.00001022,-0.00001369,0.00002134,0 .00000187,0.00000897|||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG 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 Wed Dec 09 17:46:26 2015.