Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5856. 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 22-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\b optimization.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts) freq rhf/3-21g* geom=connectivity genchk ---------------------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 -1.17767 -1.08589 -0.32108 H -2.09028 -1.428 0.13069 H -1.24988 -0.84802 -1.36487 C 1.23735 -1.01812 -0.31891 H 2.16691 -1.30839 0.13458 H 1.298 -0.77643 -1.36254 C -1.23735 1.01812 0.31891 H -2.16691 1.30839 -0.13458 H -1.298 0.77643 1.36254 C 1.17767 1.08589 0.32108 H 2.09028 1.428 -0.13069 H 1.24988 0.84802 1.36487 C -0.04071 1.45583 -0.21482 H -0.0517 1.88019 -1.20346 C 0.04071 -1.45583 0.21482 H 0.0517 -1.88019 1.20346 Add virtual bond connecting atoms C7 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and C4 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.073 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.073 calculate D2E/DX2 analytically ! ! R7 R(4,10) 2.2 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.3815 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.073 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.073 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9947 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 99.1596 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 120.0547 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 93.9646 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 119.7408 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 99.624 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.9965 calculate D2E/DX2 analytically ! ! A8 A(5,4,10) 99.1543 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 120.0559 calculate D2E/DX2 analytically ! ! A10 A(6,4,10) 93.96 calculate D2E/DX2 analytically ! ! A11 A(6,4,15) 119.7434 calculate D2E/DX2 analytically ! ! A12 A(10,4,15) 99.6213 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 99.1543 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 93.96 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 99.6213 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.9965 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 120.0559 calculate D2E/DX2 analytically ! ! A18 A(9,7,13) 119.7434 calculate D2E/DX2 analytically ! ! A19 A(4,10,11) 99.1596 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 93.9646 calculate D2E/DX2 analytically ! ! A21 A(4,10,13) 99.624 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 114.9947 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 120.0547 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 119.7408 calculate D2E/DX2 analytically ! ! A25 A(7,13,10) 121.9539 calculate D2E/DX2 analytically ! ! A26 A(7,13,14) 118.1076 calculate D2E/DX2 analytically ! ! A27 A(10,13,14) 118.1038 calculate D2E/DX2 analytically ! ! A28 A(1,15,4) 121.9539 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 118.1038 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 118.1076 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -59.3513 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 56.765 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,13) 177.8383 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 56.765 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,9) 172.8813 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,13) -66.0455 calculate D2E/DX2 analytically ! ! D7 D(15,1,7,8) 177.8371 calculate D2E/DX2 analytically ! ! D8 D(15,1,7,9) -66.0466 calculate D2E/DX2 analytically ! ! D9 D(15,1,7,13) 55.0267 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,4) -178.746 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -14.4675 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,4) 28.0247 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,16) -167.6967 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,4) -72.2079 calculate D2E/DX2 analytically ! ! D15 D(7,1,15,16) 92.0706 calculate D2E/DX2 analytically ! ! D16 D(5,4,10,11) 59.3513 calculate D2E/DX2 analytically ! ! D17 D(5,4,10,12) -56.765 calculate D2E/DX2 analytically ! ! D18 D(5,4,10,13) -177.8371 calculate D2E/DX2 analytically ! ! D19 D(6,4,10,11) -56.765 calculate D2E/DX2 analytically ! ! D20 D(6,4,10,12) -172.8813 calculate D2E/DX2 analytically ! ! D21 D(6,4,10,13) 66.0466 calculate D2E/DX2 analytically ! ! D22 D(15,4,10,11) -177.8383 calculate D2E/DX2 analytically ! ! D23 D(15,4,10,12) 66.0455 calculate D2E/DX2 analytically ! ! D24 D(15,4,10,13) -55.0267 calculate D2E/DX2 analytically ! ! D25 D(5,4,15,1) 178.7369 calculate D2E/DX2 analytically ! ! D26 D(5,4,15,16) 14.459 calculate D2E/DX2 analytically ! ! D27 D(6,4,15,1) -28.0198 calculate D2E/DX2 analytically ! ! D28 D(6,4,15,16) 167.7023 calculate D2E/DX2 analytically ! ! D29 D(10,4,15,1) 72.2065 calculate D2E/DX2 analytically ! ! D30 D(10,4,15,16) -92.0714 calculate D2E/DX2 analytically ! ! D31 D(1,7,13,10) -72.2065 calculate D2E/DX2 analytically ! ! D32 D(1,7,13,14) 92.0714 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,10) -178.7369 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,14) -14.459 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,10) 28.0198 calculate D2E/DX2 analytically ! ! D36 D(9,7,13,14) -167.7023 calculate D2E/DX2 analytically ! ! D37 D(4,10,13,7) 72.2079 calculate D2E/DX2 analytically ! ! D38 D(4,10,13,14) -92.0706 calculate D2E/DX2 analytically ! ! D39 D(11,10,13,7) 178.746 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,14) 14.4675 calculate D2E/DX2 analytically ! ! D41 D(12,10,13,7) -28.0247 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 167.6967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.177669 -1.085894 -0.321076 2 1 0 -2.090278 -1.428002 0.130694 3 1 0 -1.249880 -0.848019 -1.364871 4 6 0 1.237354 -1.018117 -0.318908 5 1 0 2.166911 -1.308387 0.134577 6 1 0 1.297997 -0.776431 -1.362543 7 6 0 -1.237354 1.018117 0.318908 8 1 0 -2.166911 1.308387 -0.134577 9 1 0 -1.297997 0.776431 1.362543 10 6 0 1.177669 1.085894 0.321076 11 1 0 2.090278 1.428002 -0.130694 12 1 0 1.249880 0.848019 1.364871 13 6 0 -0.040711 1.455831 -0.214817 14 1 0 -0.051702 1.880188 -1.203460 15 6 0 0.040711 -1.455831 0.214817 16 1 0 0.051702 -1.880188 1.203460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.072990 1.810901 0.000000 4 C 2.415975 3.382792 2.703573 0.000000 5 H 3.382800 4.258871 3.759620 1.074235 0.000000 6 H 2.703580 3.759616 2.548884 1.072970 1.810900 7 C 2.200001 2.597384 2.513510 3.267604 4.127423 8 H 2.597299 2.750285 2.646631 4.127423 5.069710 9 H 2.513425 2.646637 3.174892 3.532094 4.226104 10 C 3.267513 4.127396 3.532058 2.200001 2.597299 11 H 4.127396 5.069727 4.226124 2.597384 2.750285 12 H 3.532058 4.226124 4.071466 2.513510 2.646631 13 C 2.786455 3.554799 2.844721 2.786522 3.554796 14 H 3.293030 4.108513 2.984091 3.293064 4.108479 15 C 1.381479 2.132830 2.128491 1.381452 2.132816 16 H 2.113402 2.437904 3.058727 2.113419 2.437945 6 7 8 9 10 6 H 0.000000 7 C 3.532094 0.000000 8 H 4.226104 1.074235 0.000000 9 H 4.071444 1.072970 1.810900 0.000000 10 C 2.513425 2.415975 3.382800 2.703580 0.000000 11 H 2.646637 3.382792 4.258871 3.759616 1.074239 12 H 3.174892 2.703573 3.759620 2.548884 1.072990 13 C 2.844716 1.381452 2.132816 2.128478 1.381479 14 H 2.984061 2.113419 2.437945 3.058742 2.113402 15 C 2.128478 2.786522 3.554796 2.844716 2.786455 16 H 3.058742 3.293064 4.108479 2.984061 3.293030 11 12 13 14 15 11 H 0.000000 12 H 1.810901 0.000000 13 C 2.132830 2.128491 0.000000 14 H 2.437904 3.058727 1.075925 0.000000 15 C 3.554799 2.844721 2.944315 3.626165 0.000000 16 H 4.108513 2.984091 3.626165 4.465914 1.075925 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 -1.177669 -1.085894 -0.321076 2 1 0 -2.090278 -1.428002 0.130694 3 1 0 -1.249880 -0.848019 -1.364871 4 6 0 1.237354 -1.018117 -0.318908 5 1 0 2.166911 -1.308387 0.134577 6 1 0 1.297997 -0.776431 -1.362543 7 6 0 -1.237354 1.018117 0.318908 8 1 0 -2.166911 1.308387 -0.134577 9 1 0 -1.297997 0.776431 1.362543 10 6 0 1.177669 1.085894 0.321076 11 1 0 2.090278 1.428002 -0.130694 12 1 0 1.249880 0.848019 1.364871 13 6 0 -0.040711 1.455831 -0.214817 14 1 0 -0.051702 1.880188 -1.203460 15 6 0 0.040711 -1.455831 0.214817 16 1 0 0.051702 -1.880188 1.203460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612062 3.6641239 2.3303486 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 227.7167570705 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= 7.76D-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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615184819 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 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= 6.54D-02 8.18D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.14D-03 1.91D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.80D-05 1.79D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.04D-06 1.98D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.18D-08 2.60D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.94D-11 1.61D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 7.67D-13 1.56D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 6.32D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 170 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17056 -11.16990 -11.16965 -11.16941 -11.15291 Alpha occ. eigenvalues -- -11.15290 -1.08953 -1.03940 -0.94001 -0.87940 Alpha occ. eigenvalues -- -0.75810 -0.74725 -0.65312 -0.63690 -0.60326 Alpha occ. eigenvalues -- -0.57874 -0.52964 -0.51244 -0.50418 -0.49624 Alpha occ. eigenvalues -- -0.47973 -0.30266 -0.30062 Alpha virt. eigenvalues -- 0.15810 0.16891 0.28186 0.28803 0.31320 Alpha virt. eigenvalues -- 0.31954 0.32708 0.32981 0.37702 0.38166 Alpha virt. eigenvalues -- 0.38741 0.38750 0.41744 0.53953 0.53988 Alpha virt. eigenvalues -- 0.58237 0.58615 0.87537 0.88076 0.88563 Alpha virt. eigenvalues -- 0.93225 0.98205 0.99644 1.06224 1.07145 Alpha virt. eigenvalues -- 1.07234 1.08344 1.11645 1.13216 1.18322 Alpha virt. eigenvalues -- 1.24307 1.29993 1.30314 1.31634 1.33882 Alpha virt. eigenvalues -- 1.34729 1.38119 1.40398 1.41083 1.43295 Alpha virt. eigenvalues -- 1.46203 1.51076 1.60765 1.64774 1.65643 Alpha virt. eigenvalues -- 1.75737 1.86337 1.97295 2.23391 2.26168 Alpha virt. eigenvalues -- 2.66260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304094 0.389690 0.397077 -0.106045 0.003063 0.000582 2 H 0.389690 0.470897 -0.023629 0.003063 -0.000058 -0.000016 3 H 0.397077 -0.023629 0.469838 0.000582 -0.000016 0.001818 4 C -0.106045 0.003063 0.000582 5.304070 0.389692 0.397081 5 H 0.003063 -0.000058 -0.000016 0.389692 0.470885 -0.023626 6 H 0.000582 -0.000016 0.001818 0.397081 -0.023626 0.469816 7 C 0.096424 -0.006586 -0.011832 -0.016850 0.000124 0.000322 8 H -0.006586 -0.000047 -0.000245 0.000124 0.000000 -0.000005 9 H -0.011834 -0.000245 0.000522 0.000322 -0.000005 0.000002 10 C -0.016855 0.000124 0.000322 0.096424 -0.006586 -0.011834 11 H 0.000124 0.000000 -0.000005 -0.006586 -0.000047 -0.000245 12 H 0.000322 -0.000005 0.000002 -0.011832 -0.000245 0.000522 13 C -0.036325 0.000511 -0.003736 -0.036317 0.000511 -0.003736 14 H 0.000131 -0.000007 0.000267 0.000131 -0.000007 0.000267 15 C 0.441348 -0.046055 -0.051697 0.441349 -0.046056 -0.051695 16 H -0.040891 -0.002134 0.002196 -0.040887 -0.002134 0.002196 7 8 9 10 11 12 1 C 0.096424 -0.006586 -0.011834 -0.016855 0.000124 0.000322 2 H -0.006586 -0.000047 -0.000245 0.000124 0.000000 -0.000005 3 H -0.011832 -0.000245 0.000522 0.000322 -0.000005 0.000002 4 C -0.016850 0.000124 0.000322 0.096424 -0.006586 -0.011832 5 H 0.000124 0.000000 -0.000005 -0.006586 -0.000047 -0.000245 6 H 0.000322 -0.000005 0.000002 -0.011834 -0.000245 0.000522 7 C 5.304070 0.389692 0.397081 -0.106045 0.003063 0.000582 8 H 0.389692 0.470885 -0.023626 0.003063 -0.000058 -0.000016 9 H 0.397081 -0.023626 0.469816 0.000582 -0.000016 0.001818 10 C -0.106045 0.003063 0.000582 5.304094 0.389690 0.397077 11 H 0.003063 -0.000058 -0.000016 0.389690 0.470897 -0.023629 12 H 0.000582 -0.000016 0.001818 0.397077 -0.023629 0.469838 13 C 0.441349 -0.046056 -0.051695 0.441348 -0.046055 -0.051697 14 H -0.040887 -0.002134 0.002196 -0.040891 -0.002134 0.002196 15 C -0.036317 0.000511 -0.003736 -0.036325 0.000511 -0.003736 16 H 0.000131 -0.000007 0.000267 0.000131 -0.000007 0.000267 13 14 15 16 1 C -0.036325 0.000131 0.441348 -0.040891 2 H 0.000511 -0.000007 -0.046055 -0.002134 3 H -0.003736 0.000267 -0.051697 0.002196 4 C -0.036317 0.000131 0.441349 -0.040887 5 H 0.000511 -0.000007 -0.046056 -0.002134 6 H -0.003736 0.000267 -0.051695 0.002196 7 C 0.441349 -0.040887 -0.036317 0.000131 8 H -0.046056 -0.002134 0.000511 -0.000007 9 H -0.051695 0.002196 -0.003736 0.000267 10 C 0.441348 -0.040891 -0.036325 0.000131 11 H -0.046055 -0.002134 0.000511 -0.000007 12 H -0.051697 0.002196 -0.003736 0.000267 13 C 5.272735 0.405860 -0.038517 0.000027 14 H 0.405860 0.464230 0.000027 0.000003 15 C -0.038517 0.000027 5.272735 0.405860 16 H 0.000027 0.000003 0.405860 0.464230 Mulliken charges: 1 1 C -0.414319 2 H 0.214499 3 H 0.218536 4 C -0.414321 5 H 0.214507 6 H 0.218551 7 C -0.414321 8 H 0.214507 9 H 0.218551 10 C -0.414319 11 H 0.214499 12 H 0.218536 13 C -0.248206 14 H 0.210754 15 C -0.248206 16 H 0.210754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018715 4 C 0.018737 7 C 0.018737 10 C 0.018715 13 C -0.037452 15 C -0.037452 APT charges: 1 1 C -0.961089 2 H 0.534695 3 H 0.392915 4 C -0.961031 5 H 0.534676 6 H 0.392903 7 C -0.961031 8 H 0.534676 9 H 0.392903 10 C -0.961089 11 H 0.534695 12 H 0.392915 13 C -0.403820 14 H 0.470751 15 C -0.403820 16 H 0.470751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033479 4 C -0.033453 7 C -0.033453 10 C -0.033479 13 C 0.066932 15 C 0.066932 Electronic spatial extent (au): = 594.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6260 YY= -43.7110 ZZ= -36.8717 XY= 0.2295 XZ= 0.0668 YZ= -2.3411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1102 YY= -4.9748 ZZ= 1.8645 XY= 0.2295 XZ= 0.0668 YZ= -2.3411 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= -307.7765 YYYY= -436.7957 ZZZZ= -88.9411 XXXY= 1.1279 XXXZ= 0.5053 YYYX= 2.5482 YYYZ= -26.0761 ZZZX= 0.2288 ZZZY= -11.9969 XXYY= -115.7355 XXZZ= -69.4868 YYZZ= -80.3056 XXYZ= -7.0567 YYXZ= 0.3045 ZZXY= 0.3032 N-N= 2.277167570705D+02 E-N=-9.937049703056D+02 KE= 2.311142133392D+02 Symmetry AG KE= 1.142062397383D+02 Symmetry AU KE= 1.169079736009D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.054 0.265 64.714 0.129 -3.685 45.813 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 -0.000139685 0.010743987 0.003299965 2 1 0.000011511 -0.000008176 0.000032345 3 1 -0.000019585 0.000039302 0.000060559 4 6 -0.000453446 0.010758931 0.003317606 5 1 -0.000009526 -0.000016347 0.000028751 6 1 0.000017244 0.000036044 0.000045838 7 6 0.000453446 -0.010758931 -0.003317606 8 1 0.000009526 0.000016347 -0.000028751 9 1 -0.000017244 -0.000036044 -0.000045838 10 6 0.000139685 -0.010743987 -0.003299965 11 1 -0.000011511 0.000008176 -0.000032345 12 1 0.000019585 -0.000039302 -0.000060559 13 6 0.000027132 -0.000108838 0.000105574 14 1 -0.000005976 0.000051335 -0.000024995 15 6 -0.000027132 0.000108838 -0.000105574 16 1 0.000005976 -0.000051335 0.000024995 ------------------------------------------------------------------- Cartesian Forces: Max 0.010758931 RMS 0.003249026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011317664 RMS 0.001706682 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06988 0.00470 0.01135 0.01434 0.01572 Eigenvalues --- 0.01821 0.02833 0.02873 0.03949 0.03952 Eigenvalues --- 0.04472 0.04517 0.05500 0.05833 0.05841 Eigenvalues --- 0.06363 0.06461 0.06559 0.06600 0.06694 Eigenvalues --- 0.07500 0.07892 0.08030 0.11849 0.14374 Eigenvalues --- 0.15298 0.15374 0.17342 0.36852 0.38854 Eigenvalues --- 0.38902 0.39497 0.39563 0.39699 0.39702 Eigenvalues --- 0.40029 0.40125 0.40201 0.40202 0.48928 Eigenvalues --- 0.52215 0.56759 Eigenvectors required to have negative eigenvalues: R3 R7 R4 R14 R8 1 0.57028 -0.57028 -0.13509 0.13509 0.13508 R11 D25 D33 D10 D39 1 -0.13508 0.10587 0.10587 0.10587 0.10587 RFO step: Lambda0=0.000000000D+00 Lambda=-7.08845336D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.03152813 RMS(Int)= 0.00099926 Iteration 2 RMS(Cart)= 0.00128987 RMS(Int)= 0.00021369 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021369 ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00001 0.00000 0.00153 0.00153 2.03154 R2 2.02766 -0.00005 0.00000 0.00083 0.00083 2.02849 R3 4.15740 -0.01132 0.00000 -0.20625 -0.20625 3.95115 R4 2.61062 -0.00016 0.00000 0.00603 0.00603 2.61664 R5 2.03001 0.00001 0.00000 0.00153 0.00153 2.03154 R6 2.02762 -0.00004 0.00000 0.00086 0.00086 2.02847 R7 4.15740 -0.01132 0.00000 -0.20625 -0.20625 3.95115 R8 2.61057 -0.00014 0.00000 0.00606 0.00606 2.61663 R9 2.03001 0.00001 0.00000 0.00153 0.00153 2.03154 R10 2.02762 -0.00004 0.00000 0.00086 0.00086 2.02847 R11 2.61057 -0.00014 0.00000 0.00606 0.00606 2.61663 R12 2.03002 0.00001 0.00000 0.00153 0.00153 2.03154 R13 2.02766 -0.00005 0.00000 0.00083 0.00083 2.02849 R14 2.61062 -0.00016 0.00000 0.00603 0.00603 2.61664 R15 2.03320 0.00004 0.00000 -0.00015 -0.00015 2.03306 R16 2.03320 0.00004 0.00000 -0.00015 -0.00015 2.03306 A1 2.00704 0.00001 0.00000 -0.00836 -0.00877 1.99827 A2 1.73066 0.00002 0.00000 0.01102 0.01098 1.74164 A3 2.09535 -0.00002 0.00000 -0.00751 -0.00783 2.08752 A4 1.63999 -0.00006 0.00000 0.01963 0.01966 1.65965 A5 2.08987 0.00003 0.00000 -0.00639 -0.00704 2.08283 A6 1.73877 0.00002 0.00000 0.01879 0.01898 1.75774 A7 2.00707 0.00001 0.00000 -0.00837 -0.00878 1.99829 A8 1.73057 0.00002 0.00000 0.01108 0.01104 1.74160 A9 2.09537 -0.00002 0.00000 -0.00752 -0.00785 2.08752 A10 1.63991 -0.00006 0.00000 0.01969 0.01971 1.65962 A11 2.08992 0.00002 0.00000 -0.00641 -0.00707 2.08285 A12 1.73872 0.00002 0.00000 0.01882 0.01901 1.75773 A13 1.73057 0.00002 0.00000 0.01108 0.01104 1.74160 A14 1.63991 -0.00006 0.00000 0.01969 0.01971 1.65962 A15 1.73872 0.00002 0.00000 0.01882 0.01901 1.75773 A16 2.00707 0.00001 0.00000 -0.00837 -0.00878 1.99829 A17 2.09537 -0.00002 0.00000 -0.00752 -0.00785 2.08752 A18 2.08992 0.00002 0.00000 -0.00641 -0.00707 2.08285 A19 1.73066 0.00002 0.00000 0.01102 0.01098 1.74164 A20 1.63999 -0.00006 0.00000 0.01963 0.01966 1.65965 A21 1.73877 0.00002 0.00000 0.01879 0.01898 1.75774 A22 2.00704 0.00001 0.00000 -0.00836 -0.00877 1.99827 A23 2.09535 -0.00002 0.00000 -0.00751 -0.00783 2.08752 A24 2.08987 0.00003 0.00000 -0.00639 -0.00704 2.08283 A25 2.12850 -0.00003 0.00000 -0.01330 -0.01387 2.11463 A26 2.06137 0.00001 0.00000 0.00202 0.00196 2.06332 A27 2.06130 0.00002 0.00000 0.00207 0.00200 2.06330 A28 2.12850 -0.00003 0.00000 -0.01330 -0.01387 2.11463 A29 2.06130 0.00002 0.00000 0.00207 0.00200 2.06330 A30 2.06137 0.00001 0.00000 0.00202 0.00196 2.06332 D1 -1.03588 -0.00001 0.00000 0.00411 0.00415 -1.03173 D2 0.99074 -0.00002 0.00000 0.00146 0.00141 0.99215 D3 3.10386 0.00000 0.00000 0.00301 0.00297 3.10684 D4 0.99074 -0.00002 0.00000 0.00146 0.00141 0.99215 D5 3.01735 -0.00002 0.00000 -0.00119 -0.00132 3.01602 D6 -1.15271 0.00000 0.00000 0.00036 0.00024 -1.15247 D7 3.10384 0.00000 0.00000 0.00302 0.00298 3.10683 D8 -1.15273 0.00000 0.00000 0.00038 0.00025 -1.15248 D9 0.96040 0.00001 0.00000 0.00193 0.00181 0.96221 D10 -3.11971 0.00001 0.00000 0.00862 0.00864 -3.11107 D11 -0.25251 0.00001 0.00000 -0.02959 -0.02949 -0.28199 D12 0.48912 -0.00002 0.00000 0.06456 0.06439 0.55351 D13 -2.92686 -0.00002 0.00000 0.02636 0.02627 -2.90059 D14 -1.26027 0.00003 0.00000 0.03159 0.03150 -1.22877 D15 1.60694 0.00004 0.00000 -0.00662 -0.00662 1.60031 D16 1.03588 0.00001 0.00000 -0.00411 -0.00415 1.03173 D17 -0.99074 0.00002 0.00000 -0.00146 -0.00141 -0.99215 D18 -3.10384 0.00000 0.00000 -0.00302 -0.00298 -3.10683 D19 -0.99074 0.00002 0.00000 -0.00146 -0.00141 -0.99215 D20 -3.01735 0.00002 0.00000 0.00119 0.00132 -3.01602 D21 1.15273 0.00000 0.00000 -0.00038 -0.00025 1.15248 D22 -3.10386 0.00000 0.00000 -0.00301 -0.00297 -3.10684 D23 1.15271 0.00000 0.00000 -0.00036 -0.00024 1.15247 D24 -0.96040 -0.00001 0.00000 -0.00193 -0.00181 -0.96221 D25 3.11955 0.00000 0.00000 -0.00852 -0.00854 3.11101 D26 0.25236 -0.00001 0.00000 0.02968 0.02958 0.28193 D27 -0.48904 0.00001 0.00000 -0.06462 -0.06445 -0.55348 D28 2.92696 0.00001 0.00000 -0.02642 -0.02633 2.90063 D29 1.26024 -0.00003 0.00000 -0.03157 -0.03149 1.22876 D30 -1.60695 -0.00004 0.00000 0.00663 0.00663 -1.60032 D31 -1.26024 0.00003 0.00000 0.03157 0.03149 -1.22876 D32 1.60695 0.00004 0.00000 -0.00663 -0.00663 1.60032 D33 -3.11955 0.00000 0.00000 0.00852 0.00854 -3.11101 D34 -0.25236 0.00001 0.00000 -0.02968 -0.02958 -0.28193 D35 0.48904 -0.00001 0.00000 0.06462 0.06445 0.55348 D36 -2.92696 -0.00001 0.00000 0.02642 0.02633 -2.90063 D37 1.26027 -0.00003 0.00000 -0.03159 -0.03150 1.22877 D38 -1.60694 -0.00004 0.00000 0.00662 0.00662 -1.60031 D39 3.11971 -0.00001 0.00000 -0.00862 -0.00864 3.11107 D40 0.25251 -0.00001 0.00000 0.02959 0.02949 0.28199 D41 -0.48912 0.00002 0.00000 -0.06456 -0.06439 -0.55351 D42 2.92686 0.00002 0.00000 -0.02636 -0.02627 2.90059 Item Value Threshold Converged? Maximum Force 0.011318 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.099651 0.001800 NO RMS Displacement 0.032779 0.001200 NO Predicted change in Energy=-3.543538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177272 -1.033161 -0.306879 2 1 0 -2.089648 -1.386555 0.138550 3 1 0 -1.249582 -0.814070 -1.355221 4 6 0 1.233971 -0.965451 -0.304695 5 1 0 2.163936 -1.267058 0.142429 6 1 0 1.295776 -0.742566 -1.352902 7 6 0 -1.233971 0.965451 0.304695 8 1 0 -2.163936 1.267058 -0.142429 9 1 0 -1.295776 0.742566 1.352902 10 6 0 1.177272 1.033161 0.306879 11 1 0 2.089648 1.386555 -0.138550 12 1 0 1.249582 0.814070 1.355221 13 6 0 -0.039955 1.429396 -0.221006 14 1 0 -0.051103 1.858605 -1.207466 15 6 0 0.039955 -1.429396 0.221006 16 1 0 0.051103 -1.858605 1.207466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075046 0.000000 3 H 1.073430 1.806876 0.000000 4 C 2.412194 3.379384 2.700844 0.000000 5 H 3.379386 4.255264 3.755031 1.075045 0.000000 6 H 2.700847 3.755030 2.546363 1.073423 1.806878 7 C 2.090858 2.508330 2.433570 3.192253 4.068931 8 H 2.508297 2.669481 2.576432 4.068931 5.023282 9 H 2.433541 2.576439 3.123969 3.473409 4.180124 10 C 3.192218 4.068922 3.473393 2.090858 2.508297 11 H 4.068922 5.023289 4.180131 2.508330 2.669481 12 H 3.473393 4.180131 4.030281 2.433570 2.576432 13 C 2.713862 3.501442 2.789763 2.713887 3.501440 14 H 3.231350 4.061833 2.932810 3.231363 4.061820 15 C 1.384668 2.131629 2.127446 1.384658 2.131624 16 H 2.117428 2.438899 3.057810 2.117435 2.438913 6 7 8 9 10 6 H 0.000000 7 C 3.473409 0.000000 8 H 4.180124 1.075045 0.000000 9 H 4.030277 1.073423 1.806878 0.000000 10 C 2.433541 2.412194 3.379386 2.700847 0.000000 11 H 2.576439 3.379384 4.255264 3.755030 1.075046 12 H 3.123969 2.700844 3.755031 2.546363 1.073430 13 C 2.789764 1.384658 2.131624 2.127442 1.384668 14 H 2.932801 2.117435 2.438913 3.057816 2.117428 15 C 2.127442 2.713887 3.501440 2.789764 2.713862 16 H 3.057816 3.231363 4.061820 2.932801 3.231350 11 12 13 14 15 11 H 0.000000 12 H 1.806876 0.000000 13 C 2.131629 2.127446 0.000000 14 H 2.438899 3.057810 1.075848 0.000000 15 C 3.501442 2.789763 2.893864 3.586053 0.000000 16 H 4.061833 2.932810 3.586053 4.433959 1.075848 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 -1.177272 -1.033161 -0.306879 2 1 0 -2.089648 -1.386555 0.138550 3 1 0 -1.249582 -0.814070 -1.355221 4 6 0 1.233971 -0.965451 -0.304695 5 1 0 2.163936 -1.267058 0.142429 6 1 0 1.295776 -0.742566 -1.352902 7 6 0 -1.233971 0.965451 0.304695 8 1 0 -2.163936 1.267058 -0.142429 9 1 0 -1.295776 0.742566 1.352902 10 6 0 1.177272 1.033161 0.306879 11 1 0 2.089648 1.386555 -0.138550 12 1 0 1.249582 0.814070 1.355221 13 6 0 -0.039955 1.429396 -0.221006 14 1 0 -0.051103 1.858605 -1.207466 15 6 0 0.039955 -1.429396 0.221006 16 1 0 0.051103 -1.858605 1.207466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817556 3.8985875 2.4233633 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3797126853 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= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\b optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000676 0.000021 -0.000001 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (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) = -231.618584497 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316795 0.005713517 0.001716047 2 1 -0.000011262 -0.000254924 -0.000120506 3 1 -0.000131626 -0.000627709 -0.000170385 4 6 -0.000002042 0.005731847 0.001723593 5 1 0.000026503 -0.000256929 -0.000122189 6 1 0.000167142 -0.000621139 -0.000175496 7 6 0.000002042 -0.005731847 -0.001723593 8 1 -0.000026503 0.000256929 0.000122189 9 1 -0.000167142 0.000621139 0.000175496 10 6 0.000316795 -0.005713517 -0.001716047 11 1 0.000011262 0.000254924 0.000120506 12 1 0.000131626 0.000627709 0.000170385 13 6 -0.000051855 0.002141401 0.000447762 14 1 -0.000000040 -0.000056709 -0.000042752 15 6 0.000051855 -0.002141401 -0.000447762 16 1 0.000000040 0.000056709 0.000042752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005731847 RMS 0.001795299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003993000 RMS 0.000643154 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.06987 0.00470 0.01137 0.01508 0.01572 Eigenvalues --- 0.01842 0.02833 0.02872 0.03948 0.03951 Eigenvalues --- 0.04470 0.04515 0.05498 0.05832 0.05877 Eigenvalues --- 0.06361 0.06459 0.06556 0.06613 0.06693 Eigenvalues --- 0.07872 0.07889 0.08028 0.11844 0.14359 Eigenvalues --- 0.15321 0.15362 0.17323 0.36846 0.38853 Eigenvalues --- 0.38902 0.39496 0.39563 0.39699 0.39702 Eigenvalues --- 0.40029 0.40125 0.40202 0.40202 0.48921 Eigenvalues --- 0.52215 0.56844 Eigenvectors required to have negative eigenvalues: R7 R3 R4 R14 R8 1 -0.57096 0.57096 -0.13485 0.13485 0.13484 R11 D25 D33 D10 D39 1 -0.13484 0.10508 0.10508 0.10508 0.10508 RFO step: Lambda0=0.000000000D+00 Lambda=-1.61066906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02054998 RMS(Int)= 0.00041617 Iteration 2 RMS(Cart)= 0.00030537 RMS(Int)= 0.00029351 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029351 ClnCor: largest displacement from symmetrization is 1.78D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03154 0.00004 0.00000 0.00170 0.00170 2.03324 R2 2.02849 0.00005 0.00000 0.00135 0.00135 2.02984 R3 3.95115 -0.00399 0.00000 -0.15221 -0.15221 3.79894 R4 2.61664 0.00053 0.00000 0.00770 0.00770 2.62434 R5 2.03154 0.00004 0.00000 0.00170 0.00170 2.03324 R6 2.02847 0.00005 0.00000 0.00136 0.00136 2.02984 R7 3.95115 -0.00399 0.00000 -0.15221 -0.15221 3.79894 R8 2.61663 0.00053 0.00000 0.00771 0.00771 2.62434 R9 2.03154 0.00004 0.00000 0.00170 0.00170 2.03324 R10 2.02847 0.00005 0.00000 0.00136 0.00136 2.02984 R11 2.61663 0.00053 0.00000 0.00771 0.00771 2.62434 R12 2.03154 0.00004 0.00000 0.00170 0.00170 2.03324 R13 2.02849 0.00005 0.00000 0.00135 0.00135 2.02984 R14 2.61664 0.00053 0.00000 0.00770 0.00770 2.62434 R15 2.03306 0.00002 0.00000 -0.00007 -0.00007 2.03299 R16 2.03306 0.00002 0.00000 -0.00007 -0.00007 2.03299 A1 1.99827 -0.00009 0.00000 -0.01147 -0.01206 1.98621 A2 1.74164 0.00016 0.00000 0.01334 0.01332 1.75496 A3 2.08752 -0.00014 0.00000 -0.00964 -0.01008 2.07743 A4 1.65965 0.00023 0.00000 0.02428 0.02432 1.68397 A5 2.08283 -0.00006 0.00000 -0.00845 -0.00934 2.07349 A6 1.75774 0.00018 0.00000 0.02126 0.02146 1.77921 A7 1.99829 -0.00009 0.00000 -0.01148 -0.01208 1.98621 A8 1.74160 0.00016 0.00000 0.01338 0.01336 1.75496 A9 2.08752 -0.00014 0.00000 -0.00965 -0.01010 2.07743 A10 1.65962 0.00023 0.00000 0.02431 0.02436 1.68398 A11 2.08285 -0.00006 0.00000 -0.00847 -0.00936 2.07348 A12 1.75773 0.00018 0.00000 0.02128 0.02148 1.77921 A13 1.74160 0.00016 0.00000 0.01338 0.01336 1.75496 A14 1.65962 0.00023 0.00000 0.02431 0.02436 1.68398 A15 1.75773 0.00018 0.00000 0.02128 0.02148 1.77921 A16 1.99829 -0.00009 0.00000 -0.01148 -0.01208 1.98621 A17 2.08752 -0.00014 0.00000 -0.00965 -0.01010 2.07743 A18 2.08285 -0.00006 0.00000 -0.00847 -0.00936 2.07348 A19 1.74164 0.00016 0.00000 0.01334 0.01332 1.75496 A20 1.65965 0.00023 0.00000 0.02428 0.02432 1.68397 A21 1.75774 0.00018 0.00000 0.02126 0.02146 1.77921 A22 1.99827 -0.00009 0.00000 -0.01147 -0.01206 1.98621 A23 2.08752 -0.00014 0.00000 -0.00964 -0.01008 2.07743 A24 2.08283 -0.00006 0.00000 -0.00845 -0.00934 2.07349 A25 2.11463 -0.00018 0.00000 -0.01297 -0.01372 2.10091 A26 2.06332 0.00004 0.00000 0.00025 0.00014 2.06346 A27 2.06330 0.00004 0.00000 0.00028 0.00016 2.06346 A28 2.11463 -0.00018 0.00000 -0.01297 -0.01372 2.10091 A29 2.06330 0.00004 0.00000 0.00028 0.00016 2.06346 A30 2.06332 0.00004 0.00000 0.00025 0.00014 2.06346 D1 -1.03173 0.00000 0.00000 0.00090 0.00095 -1.03078 D2 0.99215 -0.00001 0.00000 -0.00277 -0.00284 0.98930 D3 3.10684 0.00003 0.00000 -0.00026 -0.00030 3.10654 D4 0.99215 -0.00001 0.00000 -0.00277 -0.00284 0.98930 D5 3.01602 -0.00001 0.00000 -0.00645 -0.00664 3.00939 D6 -1.15247 0.00002 0.00000 -0.00393 -0.00409 -1.15656 D7 3.10683 0.00003 0.00000 -0.00025 -0.00029 3.10654 D8 -1.15248 0.00002 0.00000 -0.00392 -0.00408 -1.15656 D9 0.96221 0.00006 0.00000 -0.00141 -0.00154 0.96067 D10 -3.11107 0.00001 0.00000 0.00961 0.00967 -3.10140 D11 -0.28199 -0.00032 0.00000 -0.03533 -0.03515 -0.31715 D12 0.55351 0.00064 0.00000 0.07538 0.07511 0.62863 D13 -2.90059 0.00031 0.00000 0.03045 0.03029 -2.87031 D14 -1.22877 0.00027 0.00000 0.03608 0.03598 -1.19279 D15 1.60031 -0.00006 0.00000 -0.00886 -0.00885 1.59146 D16 1.03173 0.00000 0.00000 -0.00090 -0.00095 1.03078 D17 -0.99215 0.00001 0.00000 0.00277 0.00284 -0.98930 D18 -3.10683 -0.00003 0.00000 0.00025 0.00029 -3.10654 D19 -0.99215 0.00001 0.00000 0.00277 0.00284 -0.98930 D20 -3.01602 0.00001 0.00000 0.00645 0.00664 -3.00939 D21 1.15248 -0.00002 0.00000 0.00392 0.00408 1.15656 D22 -3.10684 -0.00003 0.00000 0.00026 0.00030 -3.10654 D23 1.15247 -0.00002 0.00000 0.00393 0.00409 1.15656 D24 -0.96221 -0.00006 0.00000 0.00141 0.00154 -0.96067 D25 3.11101 -0.00001 0.00000 -0.00954 -0.00961 3.10140 D26 0.28193 0.00032 0.00000 0.03539 0.03522 0.31715 D27 -0.55348 -0.00064 0.00000 -0.07541 -0.07515 -0.62863 D28 2.90063 -0.00031 0.00000 -0.03048 -0.03032 2.87030 D29 1.22876 -0.00027 0.00000 -0.03607 -0.03597 1.19279 D30 -1.60032 0.00006 0.00000 0.00886 0.00886 -1.59146 D31 -1.22876 0.00027 0.00000 0.03607 0.03597 -1.19279 D32 1.60032 -0.00006 0.00000 -0.00886 -0.00886 1.59146 D33 -3.11101 0.00001 0.00000 0.00954 0.00961 -3.10140 D34 -0.28193 -0.00032 0.00000 -0.03539 -0.03522 -0.31715 D35 0.55348 0.00064 0.00000 0.07541 0.07515 0.62863 D36 -2.90063 0.00031 0.00000 0.03048 0.03032 -2.87030 D37 1.22877 -0.00027 0.00000 -0.03608 -0.03598 1.19279 D38 -1.60031 0.00006 0.00000 0.00886 0.00885 -1.59146 D39 3.11107 -0.00001 0.00000 -0.00961 -0.00967 3.10140 D40 0.28199 0.00032 0.00000 0.03533 0.03515 0.31715 D41 -0.55351 -0.00064 0.00000 -0.07538 -0.07511 -0.62863 D42 2.90059 -0.00031 0.00000 -0.03045 -0.03029 2.87031 Item Value Threshold Converged? Maximum Force 0.003993 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.073205 0.001800 NO RMS Displacement 0.020543 0.001200 NO Predicted change in Energy=-8.783994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177212 -0.994423 -0.295834 2 1 0 -2.088020 -1.361380 0.143977 3 1 0 -1.252236 -0.800163 -1.349598 4 6 0 1.231717 -0.926752 -0.293638 5 1 0 2.160885 -1.242027 0.147847 6 1 0 1.297634 -0.728538 -1.347275 7 6 0 -1.231717 0.926752 0.293638 8 1 0 -2.160885 1.242027 -0.147847 9 1 0 -1.297634 0.728538 1.347275 10 6 0 1.177212 0.994423 0.295834 11 1 0 2.088020 1.361380 -0.143977 12 1 0 1.252236 0.800163 1.349598 13 6 0 -0.039666 1.419220 -0.221231 14 1 0 -0.050909 1.851386 -1.206360 15 6 0 0.039666 -1.419220 0.221231 16 1 0 0.050909 -1.851386 1.206360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 H 1.074143 1.801184 0.000000 4 C 2.409880 3.376545 2.702054 0.000000 5 H 3.376544 4.250582 3.753263 1.075947 0.000000 6 H 2.702052 3.753262 2.550878 1.074143 1.801183 7 C 2.010314 2.447693 2.383880 3.138291 4.029218 8 H 2.447696 2.620724 2.537791 4.029218 4.993560 9 H 2.383884 2.537793 3.100340 3.439505 4.157295 10 C 3.138294 4.029219 3.439506 2.010314 2.447696 11 H 4.029219 4.993560 4.157295 2.447693 2.620724 12 H 3.439506 4.157295 4.014858 2.383880 2.537791 13 C 2.669317 3.472876 2.769333 2.669315 3.472877 14 H 3.193156 4.036718 2.914519 3.193155 4.036720 15 C 1.388741 2.129873 2.125969 1.388740 2.129871 16 H 2.121144 2.437986 3.055515 2.121144 2.437984 6 7 8 9 10 6 H 0.000000 7 C 3.439505 0.000000 8 H 4.157295 1.075947 0.000000 9 H 4.014858 1.074143 1.801183 0.000000 10 C 2.383884 2.409880 3.376544 2.702052 0.000000 11 H 2.537793 3.376545 4.250582 3.753262 1.075947 12 H 3.100340 2.702054 3.753263 2.550878 1.074143 13 C 2.769335 1.388740 2.129871 2.125967 1.388741 14 H 2.914521 2.121144 2.437984 3.055513 2.121144 15 C 2.125967 2.669315 3.472877 2.769335 2.669317 16 H 3.055513 3.193155 4.036720 2.914521 3.193156 11 12 13 14 15 11 H 0.000000 12 H 1.801184 0.000000 13 C 2.129873 2.125969 0.000000 14 H 2.437986 3.055515 1.075813 0.000000 15 C 3.472876 2.769333 2.873815 3.569746 0.000000 16 H 4.036718 2.914519 3.569746 4.420645 1.075813 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 -1.177212 -0.994423 -0.295834 2 1 0 -2.088020 -1.361380 0.143977 3 1 0 -1.252236 -0.800163 -1.349598 4 6 0 1.231717 -0.926752 -0.293638 5 1 0 2.160885 -1.242027 0.147847 6 1 0 1.297634 -0.728538 -1.347275 7 6 0 -1.231717 0.926752 0.293638 8 1 0 -2.160885 1.242027 -0.147847 9 1 0 -1.297634 0.728538 1.347275 10 6 0 1.177212 0.994423 0.295834 11 1 0 2.088020 1.361380 -0.143977 12 1 0 1.252236 0.800163 1.349598 13 6 0 -0.039666 1.419220 -0.221231 14 1 0 -0.050909 1.851386 -1.206360 15 6 0 0.039666 -1.419220 0.221231 16 1 0 0.050909 -1.851386 1.206360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990028 4.0590744 2.4830553 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 232.1246740128 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= 7.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\b optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000003 -0.000001 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (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) = -231.619298203 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000704894 -0.000370831 -0.000459066 2 1 -0.000035509 -0.000178641 -0.000038027 3 1 -0.000121407 -0.000188787 -0.000154634 4 6 0.000725331 -0.000331755 -0.000458132 5 1 0.000045829 -0.000175920 -0.000037849 6 1 0.000132299 -0.000181138 -0.000154501 7 6 -0.000725331 0.000331755 0.000458132 8 1 -0.000045829 0.000175920 0.000037849 9 1 -0.000132299 0.000181138 0.000154501 10 6 0.000704894 0.000370831 0.000459066 11 1 0.000035509 0.000178641 0.000038027 12 1 0.000121407 0.000188787 0.000154634 13 6 -0.000023231 0.000858479 -0.000492238 14 1 0.000000041 0.000000747 -0.000029253 15 6 0.000023231 -0.000858479 0.000492238 16 1 -0.000000041 -0.000000747 0.000029253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858479 RMS 0.000346978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207803 RMS 0.000290266 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06982 0.00470 0.01129 0.01572 0.01650 Eigenvalues --- 0.01946 0.02831 0.02871 0.03943 0.03946 Eigenvalues --- 0.04465 0.04506 0.05490 0.05829 0.05895 Eigenvalues --- 0.06353 0.06452 0.06544 0.06617 0.06688 Eigenvalues --- 0.07880 0.08021 0.08139 0.11823 0.14307 Eigenvalues --- 0.15314 0.15318 0.17268 0.36827 0.38852 Eigenvalues --- 0.38902 0.39496 0.39563 0.39699 0.39701 Eigenvalues --- 0.40029 0.40124 0.40202 0.40204 0.48905 Eigenvalues --- 0.52212 0.57058 Eigenvectors required to have negative eigenvalues: R3 R7 R4 R14 R8 1 0.57184 -0.57184 -0.13469 0.13469 0.13468 R11 D10 D39 D25 D33 1 -0.13468 0.10392 0.10392 0.10392 0.10392 RFO step: Lambda0=0.000000000D+00 Lambda=-5.64134899D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00454871 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 8.72D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00008 0.00000 0.00008 0.00008 2.03333 R2 2.02984 0.00013 0.00000 0.00020 0.00020 2.03003 R3 3.79894 0.00121 0.00000 0.02170 0.02170 3.82064 R4 2.62434 0.00100 0.00000 0.00097 0.00097 2.62531 R5 2.03324 0.00008 0.00000 0.00009 0.00009 2.03333 R6 2.02984 0.00013 0.00000 0.00020 0.00020 2.03003 R7 3.79894 0.00121 0.00000 0.02170 0.02170 3.82064 R8 2.62434 0.00101 0.00000 0.00097 0.00097 2.62531 R9 2.03324 0.00008 0.00000 0.00009 0.00009 2.03333 R10 2.02984 0.00013 0.00000 0.00020 0.00020 2.03003 R11 2.62434 0.00101 0.00000 0.00097 0.00097 2.62531 R12 2.03324 0.00008 0.00000 0.00008 0.00008 2.03333 R13 2.02984 0.00013 0.00000 0.00020 0.00020 2.03003 R14 2.62434 0.00100 0.00000 0.00097 0.00097 2.62531 R15 2.03299 0.00003 0.00000 0.00007 0.00007 2.03307 R16 2.03299 0.00003 0.00000 0.00007 0.00007 2.03307 A1 1.98621 -0.00006 0.00000 0.00014 0.00014 1.98635 A2 1.75496 0.00010 0.00000 0.00073 0.00073 1.75568 A3 2.07743 -0.00003 0.00000 -0.00056 -0.00056 2.07687 A4 1.68397 0.00012 0.00000 -0.00038 -0.00038 1.68359 A5 2.07349 -0.00003 0.00000 0.00116 0.00116 2.07465 A6 1.77921 0.00000 0.00000 -0.00157 -0.00156 1.77764 A7 1.98621 -0.00006 0.00000 0.00014 0.00014 1.98635 A8 1.75496 0.00010 0.00000 0.00072 0.00072 1.75568 A9 2.07743 -0.00003 0.00000 -0.00056 -0.00056 2.07687 A10 1.68398 0.00012 0.00000 -0.00039 -0.00039 1.68359 A11 2.07348 -0.00003 0.00000 0.00117 0.00116 2.07465 A12 1.77921 0.00000 0.00000 -0.00157 -0.00157 1.77764 A13 1.75496 0.00010 0.00000 0.00072 0.00072 1.75568 A14 1.68398 0.00012 0.00000 -0.00039 -0.00039 1.68359 A15 1.77921 0.00000 0.00000 -0.00157 -0.00157 1.77764 A16 1.98621 -0.00006 0.00000 0.00014 0.00014 1.98635 A17 2.07743 -0.00003 0.00000 -0.00056 -0.00056 2.07687 A18 2.07348 -0.00003 0.00000 0.00117 0.00116 2.07465 A19 1.75496 0.00010 0.00000 0.00073 0.00073 1.75568 A20 1.68397 0.00012 0.00000 -0.00038 -0.00038 1.68359 A21 1.77921 0.00000 0.00000 -0.00157 -0.00156 1.77764 A22 1.98621 -0.00006 0.00000 0.00014 0.00014 1.98635 A23 2.07743 -0.00003 0.00000 -0.00056 -0.00056 2.07687 A24 2.07349 -0.00003 0.00000 0.00116 0.00116 2.07465 A25 2.10091 0.00003 0.00000 0.00237 0.00237 2.10328 A26 2.06346 -0.00002 0.00000 -0.00075 -0.00075 2.06271 A27 2.06346 -0.00002 0.00000 -0.00075 -0.00075 2.06271 A28 2.10091 0.00003 0.00000 0.00237 0.00237 2.10328 A29 2.06346 -0.00002 0.00000 -0.00075 -0.00075 2.06271 A30 2.06346 -0.00002 0.00000 -0.00075 -0.00075 2.06271 D1 -1.03078 -0.00003 0.00000 -0.00313 -0.00313 -1.03391 D2 0.98930 -0.00004 0.00000 -0.00293 -0.00293 0.98637 D3 3.10654 -0.00003 0.00000 -0.00223 -0.00223 3.10430 D4 0.98930 -0.00004 0.00000 -0.00293 -0.00293 0.98637 D5 3.00939 -0.00005 0.00000 -0.00272 -0.00272 3.00666 D6 -1.15656 -0.00004 0.00000 -0.00203 -0.00203 -1.15859 D7 3.10654 -0.00003 0.00000 -0.00223 -0.00223 3.10430 D8 -1.15656 -0.00004 0.00000 -0.00203 -0.00203 -1.15859 D9 0.96067 -0.00003 0.00000 -0.00133 -0.00133 0.95934 D10 -3.10140 -0.00009 0.00000 -0.00160 -0.00160 -3.10300 D11 -0.31715 -0.00012 0.00000 0.00094 0.00094 -0.31620 D12 0.62863 0.00014 0.00000 -0.00300 -0.00300 0.62562 D13 -2.87031 0.00012 0.00000 -0.00046 -0.00046 -2.87077 D14 -1.19279 0.00001 0.00000 -0.00199 -0.00199 -1.19477 D15 1.59146 -0.00001 0.00000 0.00055 0.00056 1.59202 D16 1.03078 0.00003 0.00000 0.00313 0.00313 1.03391 D17 -0.98930 0.00004 0.00000 0.00293 0.00293 -0.98637 D18 -3.10654 0.00003 0.00000 0.00223 0.00223 -3.10430 D19 -0.98930 0.00004 0.00000 0.00293 0.00293 -0.98637 D20 -3.00939 0.00005 0.00000 0.00272 0.00272 -3.00666 D21 1.15656 0.00004 0.00000 0.00203 0.00203 1.15859 D22 -3.10654 0.00003 0.00000 0.00223 0.00223 -3.10430 D23 1.15656 0.00004 0.00000 0.00203 0.00203 1.15859 D24 -0.96067 0.00003 0.00000 0.00133 0.00133 -0.95934 D25 3.10140 0.00009 0.00000 0.00159 0.00160 3.10300 D26 0.31715 0.00011 0.00000 -0.00095 -0.00095 0.31621 D27 -0.62863 -0.00014 0.00000 0.00301 0.00301 -0.62562 D28 2.87030 -0.00012 0.00000 0.00047 0.00047 2.87077 D29 1.19279 -0.00001 0.00000 0.00199 0.00199 1.19477 D30 -1.59146 0.00001 0.00000 -0.00056 -0.00056 -1.59202 D31 -1.19279 0.00001 0.00000 -0.00199 -0.00199 -1.19477 D32 1.59146 -0.00001 0.00000 0.00056 0.00056 1.59202 D33 -3.10140 -0.00009 0.00000 -0.00159 -0.00160 -3.10300 D34 -0.31715 -0.00011 0.00000 0.00095 0.00095 -0.31621 D35 0.62863 0.00014 0.00000 -0.00301 -0.00301 0.62562 D36 -2.87030 0.00012 0.00000 -0.00047 -0.00047 -2.87077 D37 1.19279 -0.00001 0.00000 0.00199 0.00199 1.19477 D38 -1.59146 0.00001 0.00000 -0.00055 -0.00056 -1.59202 D39 3.10140 0.00009 0.00000 0.00160 0.00160 3.10300 D40 0.31715 0.00012 0.00000 -0.00094 -0.00094 0.31620 D41 -0.62863 -0.00014 0.00000 0.00300 0.00300 -0.62562 D42 2.87031 -0.00012 0.00000 0.00046 0.00046 2.87077 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.012540 0.001800 NO RMS Displacement 0.004549 0.001200 NO Predicted change in Energy=-2.823939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178316 -0.999961 -0.297460 2 1 0 -2.088189 -1.368015 0.143476 3 1 0 -1.254809 -0.805410 -1.351169 4 6 0 1.233132 -0.932221 -0.295263 5 1 0 2.161428 -1.248641 0.147347 6 1 0 1.300501 -0.733629 -1.348841 7 6 0 -1.233132 0.932221 0.295263 8 1 0 -2.161428 1.248641 -0.147347 9 1 0 -1.300501 0.733629 1.348841 10 6 0 1.178316 0.999961 0.297460 11 1 0 2.088189 1.368015 -0.143476 12 1 0 1.254809 0.805410 1.351169 13 6 0 -0.039763 1.422653 -0.219876 14 1 0 -0.050994 1.854410 -1.205228 15 6 0 0.039763 -1.422653 0.219876 16 1 0 0.050994 -1.854410 1.205228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074246 1.801392 0.000000 4 C 2.412400 3.378400 2.705711 0.000000 5 H 3.378400 4.251295 3.756685 1.075992 0.000000 6 H 2.705711 3.756685 2.556320 1.074246 1.801392 7 C 2.021794 2.458709 2.393861 3.147590 4.037459 8 H 2.458710 2.633787 2.547601 4.037459 5.001034 9 H 2.393861 2.547601 3.108181 3.449266 4.166286 10 C 3.147591 4.037459 3.449267 2.021794 2.458710 11 H 4.037459 5.001034 4.166287 2.458709 2.633787 12 H 3.449267 4.166287 4.024371 2.393861 2.547601 13 C 2.677943 3.480791 2.778566 2.677943 3.480791 14 H 3.200364 4.043908 2.923203 3.200364 4.043908 15 C 1.389252 2.130024 2.127226 1.389252 2.130024 16 H 2.121168 2.437212 3.056254 2.121168 2.437212 6 7 8 9 10 6 H 0.000000 7 C 3.449266 0.000000 8 H 4.166286 1.075992 0.000000 9 H 4.024370 1.074246 1.801392 0.000000 10 C 2.393861 2.412400 3.378400 2.705711 0.000000 11 H 2.547601 3.378400 4.251295 3.756685 1.075992 12 H 3.108181 2.705711 3.756685 2.556320 1.074246 13 C 2.778565 1.389252 2.130024 2.127226 1.389252 14 H 2.923202 2.121168 2.437212 3.056254 2.121168 15 C 2.127226 2.677943 3.480791 2.778565 2.677943 16 H 3.056254 3.200364 4.043908 2.923202 3.200364 11 12 13 14 15 11 H 0.000000 12 H 1.801392 0.000000 13 C 2.130024 2.127226 0.000000 14 H 2.437212 3.056254 1.075852 0.000000 15 C 3.480791 2.778566 2.880186 3.574675 0.000000 16 H 4.043908 2.923203 3.574675 4.424483 1.075852 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 -1.178316 -0.999961 -0.297460 2 1 0 -2.088189 -1.368015 0.143476 3 1 0 -1.254809 -0.805410 -1.351169 4 6 0 1.233132 -0.932221 -0.295263 5 1 0 2.161428 -1.248641 0.147347 6 1 0 1.300501 -0.733629 -1.348841 7 6 0 -1.233132 0.932221 0.295263 8 1 0 -2.161428 1.248641 -0.147347 9 1 0 -1.300501 0.733629 1.348841 10 6 0 1.178316 0.999961 0.297460 11 1 0 2.088189 1.368015 -0.143476 12 1 0 1.254809 0.805410 1.351169 13 6 0 -0.039763 1.422653 -0.219876 14 1 0 -0.050994 1.854410 -1.205228 15 6 0 0.039763 -1.422653 0.219876 16 1 0 0.050994 -1.854410 1.205228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905410 4.0295965 2.4700919 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 231.7134734050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\b optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000169 -0.000005 0.000000 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) (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) = -231.619321557 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 -0.000015140 -0.000005546 0.000006399 2 1 -0.000014397 0.000054080 0.000024312 3 1 0.000007223 0.000093900 0.000015103 4 6 0.000015531 -0.000004678 0.000006343 5 1 0.000011317 0.000054830 0.000024352 6 1 -0.000012488 0.000093333 0.000015060 7 6 -0.000015531 0.000004678 -0.000006343 8 1 -0.000011317 -0.000054830 -0.000024352 9 1 0.000012488 -0.000093333 -0.000015060 10 6 0.000015140 0.000005546 -0.000006399 11 1 0.000014397 -0.000054080 -0.000024312 12 1 -0.000007223 -0.000093900 -0.000015103 13 6 0.000005587 -0.000191301 -0.000080259 14 1 -0.000000410 0.000014726 0.000002052 15 6 -0.000005587 0.000191301 0.000080259 16 1 0.000000410 -0.000014726 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191301 RMS 0.000053827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246062 RMS 0.000046235 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06982 0.00470 0.01126 0.01527 0.01572 Eigenvalues --- 0.01857 0.02831 0.02871 0.03944 0.03946 Eigenvalues --- 0.04490 0.04506 0.05490 0.05829 0.05905 Eigenvalues --- 0.06354 0.06453 0.06545 0.06628 0.06689 Eigenvalues --- 0.07881 0.08021 0.09667 0.11825 0.14311 Eigenvalues --- 0.15321 0.15393 0.17274 0.36830 0.38852 Eigenvalues --- 0.38902 0.39496 0.39563 0.39699 0.39701 Eigenvalues --- 0.40029 0.40124 0.40202 0.40203 0.48907 Eigenvalues --- 0.52213 0.57049 Eigenvectors required to have negative eigenvalues: R3 R7 R4 R14 R8 1 0.57189 -0.57189 -0.13476 0.13476 0.13475 R11 D10 D39 D25 D33 1 -0.13475 0.10388 0.10388 0.10388 0.10388 RFO step: Lambda0=0.000000000D+00 Lambda=-1.94233725D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075316 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.91D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R3 3.82064 -0.00025 0.00000 -0.00219 -0.00219 3.81845 R4 2.62531 0.00000 0.00000 -0.00001 -0.00001 2.62529 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R7 3.82064 -0.00025 0.00000 -0.00219 -0.00219 3.81845 R8 2.62531 0.00000 0.00000 -0.00001 -0.00001 2.62529 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R11 2.62531 0.00000 0.00000 -0.00001 -0.00001 2.62529 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R14 2.62531 0.00000 0.00000 -0.00001 -0.00001 2.62529 R15 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R16 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 A1 1.98635 0.00001 0.00000 0.00023 0.00023 1.98658 A2 1.75568 -0.00003 0.00000 -0.00048 -0.00048 1.75520 A3 2.07687 0.00002 0.00000 0.00023 0.00023 2.07710 A4 1.68359 -0.00005 0.00000 -0.00062 -0.00062 1.68297 A5 2.07465 0.00002 0.00000 0.00022 0.00022 2.07487 A6 1.77764 -0.00001 0.00000 -0.00013 -0.00013 1.77751 A7 1.98635 0.00001 0.00000 0.00023 0.00023 1.98658 A8 1.75568 -0.00003 0.00000 -0.00048 -0.00048 1.75520 A9 2.07687 0.00002 0.00000 0.00023 0.00023 2.07710 A10 1.68359 -0.00005 0.00000 -0.00062 -0.00062 1.68297 A11 2.07465 0.00002 0.00000 0.00022 0.00022 2.07487 A12 1.77764 -0.00001 0.00000 -0.00013 -0.00013 1.77751 A13 1.75568 -0.00003 0.00000 -0.00048 -0.00048 1.75520 A14 1.68359 -0.00005 0.00000 -0.00062 -0.00062 1.68297 A15 1.77764 -0.00001 0.00000 -0.00013 -0.00013 1.77751 A16 1.98635 0.00001 0.00000 0.00023 0.00023 1.98658 A17 2.07687 0.00002 0.00000 0.00023 0.00023 2.07710 A18 2.07465 0.00002 0.00000 0.00022 0.00022 2.07487 A19 1.75568 -0.00003 0.00000 -0.00048 -0.00048 1.75520 A20 1.68359 -0.00005 0.00000 -0.00062 -0.00062 1.68297 A21 1.77764 -0.00001 0.00000 -0.00013 -0.00013 1.77751 A22 1.98635 0.00001 0.00000 0.00023 0.00023 1.98658 A23 2.07687 0.00002 0.00000 0.00023 0.00023 2.07710 A24 2.07465 0.00002 0.00000 0.00022 0.00022 2.07487 A25 2.10328 0.00002 0.00000 0.00000 0.00000 2.10328 A26 2.06271 0.00000 0.00000 0.00009 0.00009 2.06280 A27 2.06271 0.00000 0.00000 0.00009 0.00009 2.06280 A28 2.10328 0.00002 0.00000 0.00000 0.00000 2.10328 A29 2.06271 0.00000 0.00000 0.00009 0.00009 2.06280 A30 2.06271 0.00000 0.00000 0.00009 0.00009 2.06280 D1 -1.03391 0.00001 0.00000 0.00015 0.00015 -1.03377 D2 0.98637 0.00000 0.00000 0.00012 0.00012 0.98649 D3 3.10430 0.00000 0.00000 0.00012 0.00012 3.10443 D4 0.98637 0.00000 0.00000 0.00012 0.00012 0.98649 D5 3.00666 -0.00001 0.00000 0.00009 0.00009 3.00675 D6 -1.15859 -0.00001 0.00000 0.00010 0.00010 -1.15850 D7 3.10430 0.00000 0.00000 0.00012 0.00012 3.10443 D8 -1.15859 -0.00001 0.00000 0.00010 0.00010 -1.15850 D9 0.95934 -0.00001 0.00000 0.00010 0.00010 0.95944 D10 -3.10300 0.00002 0.00000 0.00031 0.00031 -3.10268 D11 -0.31620 0.00005 0.00000 0.00088 0.00088 -0.31532 D12 0.62562 -0.00008 0.00000 -0.00100 -0.00100 0.62462 D13 -2.87077 -0.00005 0.00000 -0.00043 -0.00043 -2.87120 D14 -1.19477 -0.00002 0.00000 -0.00026 -0.00026 -1.19504 D15 1.59202 0.00001 0.00000 0.00031 0.00031 1.59232 D16 1.03391 -0.00001 0.00000 -0.00015 -0.00015 1.03377 D17 -0.98637 0.00000 0.00000 -0.00012 -0.00012 -0.98649 D18 -3.10430 0.00000 0.00000 -0.00012 -0.00012 -3.10443 D19 -0.98637 0.00000 0.00000 -0.00012 -0.00012 -0.98649 D20 -3.00666 0.00001 0.00000 -0.00009 -0.00009 -3.00675 D21 1.15859 0.00001 0.00000 -0.00010 -0.00010 1.15850 D22 -3.10430 0.00000 0.00000 -0.00012 -0.00012 -3.10443 D23 1.15859 0.00001 0.00000 -0.00010 -0.00010 1.15850 D24 -0.95934 0.00001 0.00000 -0.00010 -0.00010 -0.95944 D25 3.10300 -0.00002 0.00000 -0.00032 -0.00032 3.10268 D26 0.31621 -0.00005 0.00000 -0.00088 -0.00088 0.31532 D27 -0.62562 0.00008 0.00000 0.00100 0.00100 -0.62462 D28 2.87077 0.00005 0.00000 0.00043 0.00043 2.87120 D29 1.19477 0.00002 0.00000 0.00026 0.00026 1.19504 D30 -1.59202 -0.00001 0.00000 -0.00031 -0.00031 -1.59232 D31 -1.19477 -0.00002 0.00000 -0.00026 -0.00026 -1.19504 D32 1.59202 0.00001 0.00000 0.00031 0.00031 1.59232 D33 -3.10300 0.00002 0.00000 0.00032 0.00032 -3.10268 D34 -0.31621 0.00005 0.00000 0.00088 0.00088 -0.31532 D35 0.62562 -0.00008 0.00000 -0.00100 -0.00100 0.62462 D36 -2.87077 -0.00005 0.00000 -0.00043 -0.00043 -2.87120 D37 1.19477 0.00002 0.00000 0.00026 0.00026 1.19504 D38 -1.59202 -0.00001 0.00000 -0.00031 -0.00031 -1.59232 D39 3.10300 -0.00002 0.00000 -0.00031 -0.00031 3.10268 D40 0.31620 -0.00005 0.00000 -0.00088 -0.00088 0.31532 D41 -0.62562 0.00008 0.00000 0.00100 0.00100 -0.62462 D42 2.87077 0.00005 0.00000 0.00043 0.00043 2.87120 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002250 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-9.711608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931671 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931671 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.074236 1.801515 0.000000 4 C 2.412391 3.378475 2.705659 0.000000 5 H 3.378475 4.251524 3.756767 1.075990 0.000000 6 H 2.705659 3.756767 2.556223 1.074236 1.801515 7 C 2.020637 2.457247 2.392266 3.146841 4.036633 8 H 2.457247 2.631778 2.545541 4.036633 5.000171 9 H 2.392266 2.545541 3.106473 3.448122 4.165048 10 C 3.146840 4.036633 3.448122 2.020637 2.457247 11 H 4.036633 5.000171 4.165048 2.457247 2.631778 12 H 3.448122 4.165048 4.022990 2.392266 2.545541 13 C 2.676804 3.479550 2.776796 2.676804 3.479550 14 H 3.199549 4.042936 2.921638 3.199549 4.042936 15 C 1.389245 2.130156 2.127348 1.389245 2.130156 16 H 2.121215 2.437394 3.056406 2.121215 2.437394 6 7 8 9 10 6 H 0.000000 7 C 3.448122 0.000000 8 H 4.165048 1.075990 0.000000 9 H 4.022990 1.074236 1.801515 0.000000 10 C 2.392266 2.412391 3.378475 2.705659 0.000000 11 H 2.545541 3.378475 4.251524 3.756767 1.075990 12 H 3.106473 2.705659 3.756767 2.556223 1.074236 13 C 2.776796 1.389245 2.130156 2.127348 1.389245 14 H 2.921638 2.121215 2.437394 3.056406 2.121215 15 C 2.127348 2.676804 3.479550 2.776796 2.676804 16 H 3.056406 3.199549 4.042936 2.921638 3.199549 11 12 13 14 15 11 H 0.000000 12 H 1.801515 0.000000 13 C 2.130156 2.127348 0.000000 14 H 2.437394 3.056406 1.075852 0.000000 15 C 3.479550 2.776796 2.878882 3.573777 0.000000 16 H 4.042936 2.921638 3.573777 4.423881 1.075852 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 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931671 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931671 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905304 4.0336250 2.4715856 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 231.7578136392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\b optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000001 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) (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) = -231.619322452 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 0.000001472 0.000031767 0.000007767 2 1 0.000001052 -0.000003455 -0.000004360 3 1 0.000004353 -0.000015465 -0.000002005 4 6 -0.000003241 0.000031696 0.000007776 5 1 -0.000000858 -0.000003531 -0.000004367 6 1 -0.000003482 -0.000015706 -0.000002013 7 6 0.000003241 -0.000031696 -0.000007776 8 1 0.000000858 0.000003531 0.000004367 9 1 0.000003482 0.000015706 0.000002013 10 6 -0.000001472 -0.000031767 -0.000007767 11 1 -0.000001052 0.000003455 0.000004360 12 1 -0.000004353 0.000015465 0.000002005 13 6 -0.000001081 0.000038491 0.000009184 14 1 0.000000011 -0.000000531 0.000001010 15 6 0.000001081 -0.000038491 -0.000009184 16 1 -0.000000011 0.000000531 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038491 RMS 0.000013393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014081 RMS 0.000004922 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06982 0.00470 0.01057 0.01572 0.01696 Eigenvalues --- 0.02018 0.02831 0.02871 0.03944 0.03947 Eigenvalues --- 0.04427 0.04506 0.05490 0.05829 0.05885 Eigenvalues --- 0.06354 0.06453 0.06545 0.06623 0.06689 Eigenvalues --- 0.07881 0.08021 0.10253 0.11825 0.14312 Eigenvalues --- 0.15322 0.15496 0.17274 0.36830 0.38852 Eigenvalues --- 0.38902 0.39496 0.39563 0.39700 0.39701 Eigenvalues --- 0.40029 0.40124 0.40202 0.40204 0.48907 Eigenvalues --- 0.52213 0.57048 Eigenvectors required to have negative eigenvalues: R7 R3 R4 R14 R11 1 -0.57188 0.57188 -0.13476 0.13476 -0.13475 R8 D10 D39 D33 D25 1 0.13475 0.10390 0.10390 0.10390 0.10390 RFO step: Lambda0=0.000000000D+00 Lambda=-5.23546658D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009834 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.04D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 3.81845 0.00001 0.00000 -0.00038 -0.00038 3.81807 R4 2.62529 0.00000 0.00000 0.00004 0.00004 2.62533 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R7 3.81845 0.00001 0.00000 -0.00038 -0.00038 3.81807 R8 2.62529 0.00000 0.00000 0.00004 0.00004 2.62533 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.62529 0.00000 0.00000 0.00004 0.00004 2.62533 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.62529 0.00000 0.00000 0.00004 0.00004 2.62533 R15 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 A1 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98652 A2 1.75520 0.00000 0.00000 0.00007 0.00007 1.75527 A3 2.07710 0.00000 0.00000 -0.00001 -0.00001 2.07709 A4 1.68297 0.00001 0.00000 0.00018 0.00018 1.68316 A5 2.07487 0.00000 0.00000 -0.00014 -0.00014 2.07473 A6 1.77751 0.00000 0.00000 0.00012 0.00012 1.77763 A7 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98652 A8 1.75520 0.00000 0.00000 0.00007 0.00007 1.75527 A9 2.07710 0.00000 0.00000 -0.00001 -0.00001 2.07709 A10 1.68297 0.00001 0.00000 0.00018 0.00018 1.68316 A11 2.07487 0.00000 0.00000 -0.00014 -0.00014 2.07473 A12 1.77751 0.00000 0.00000 0.00012 0.00012 1.77763 A13 1.75520 0.00000 0.00000 0.00007 0.00007 1.75527 A14 1.68297 0.00001 0.00000 0.00018 0.00018 1.68316 A15 1.77751 0.00000 0.00000 0.00012 0.00012 1.77763 A16 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98652 A17 2.07710 0.00000 0.00000 -0.00001 -0.00001 2.07709 A18 2.07487 0.00000 0.00000 -0.00014 -0.00014 2.07473 A19 1.75520 0.00000 0.00000 0.00007 0.00007 1.75527 A20 1.68297 0.00001 0.00000 0.00018 0.00018 1.68316 A21 1.77751 0.00000 0.00000 0.00012 0.00012 1.77763 A22 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98652 A23 2.07710 0.00000 0.00000 -0.00001 -0.00001 2.07709 A24 2.07487 0.00000 0.00000 -0.00014 -0.00014 2.07473 A25 2.10328 -0.00001 0.00000 -0.00016 -0.00016 2.10312 A26 2.06280 0.00000 0.00000 0.00004 0.00004 2.06284 A27 2.06280 0.00000 0.00000 0.00004 0.00004 2.06284 A28 2.10328 -0.00001 0.00000 -0.00016 -0.00016 2.10312 A29 2.06280 0.00000 0.00000 0.00004 0.00004 2.06284 A30 2.06280 0.00000 0.00000 0.00004 0.00004 2.06284 D1 -1.03377 0.00000 0.00000 0.00020 0.00020 -1.03356 D2 0.98649 0.00000 0.00000 0.00020 0.00020 0.98670 D3 3.10443 0.00000 0.00000 0.00014 0.00014 3.10457 D4 0.98649 0.00000 0.00000 0.00020 0.00020 0.98670 D5 3.00675 0.00000 0.00000 0.00021 0.00021 3.00696 D6 -1.15850 0.00000 0.00000 0.00015 0.00015 -1.15835 D7 3.10443 0.00000 0.00000 0.00014 0.00014 3.10457 D8 -1.15850 0.00000 0.00000 0.00015 0.00015 -1.15835 D9 0.95944 0.00000 0.00000 0.00008 0.00008 0.95952 D10 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D11 -0.31532 -0.00001 0.00000 -0.00023 -0.00023 -0.31555 D12 0.62462 0.00001 0.00000 0.00040 0.00040 0.62502 D13 -2.87120 0.00001 0.00000 0.00017 0.00017 -2.87103 D14 -1.19504 0.00000 0.00000 0.00016 0.00016 -1.19488 D15 1.59232 0.00000 0.00000 -0.00007 -0.00007 1.59226 D16 1.03377 0.00000 0.00000 -0.00020 -0.00020 1.03356 D17 -0.98649 0.00000 0.00000 -0.00020 -0.00020 -0.98670 D18 -3.10443 0.00000 0.00000 -0.00014 -0.00014 -3.10457 D19 -0.98649 0.00000 0.00000 -0.00020 -0.00020 -0.98670 D20 -3.00675 0.00000 0.00000 -0.00021 -0.00021 -3.00696 D21 1.15850 0.00000 0.00000 -0.00015 -0.00015 1.15835 D22 -3.10443 0.00000 0.00000 -0.00014 -0.00014 -3.10457 D23 1.15850 0.00000 0.00000 -0.00015 -0.00015 1.15835 D24 -0.95944 0.00000 0.00000 -0.00008 -0.00008 -0.95952 D25 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D26 0.31532 0.00001 0.00000 0.00023 0.00023 0.31555 D27 -0.62462 -0.00001 0.00000 -0.00040 -0.00040 -0.62502 D28 2.87120 -0.00001 0.00000 -0.00017 -0.00017 2.87103 D29 1.19504 0.00000 0.00000 -0.00016 -0.00016 1.19488 D30 -1.59232 0.00000 0.00000 0.00007 0.00007 -1.59226 D31 -1.19504 0.00000 0.00000 0.00016 0.00016 -1.19488 D32 1.59232 0.00000 0.00000 -0.00007 -0.00007 1.59226 D33 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D34 -0.31532 -0.00001 0.00000 -0.00023 -0.00023 -0.31555 D35 0.62462 0.00001 0.00000 0.00040 0.00040 0.62502 D36 -2.87120 0.00001 0.00000 0.00017 0.00017 -2.87103 D37 1.19504 0.00000 0.00000 -0.00016 -0.00016 1.19488 D38 -1.59232 0.00000 0.00000 0.00007 0.00007 -1.59226 D39 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D40 0.31532 0.00001 0.00000 0.00023 0.00023 0.31555 D41 -0.62462 -0.00001 0.00000 -0.00040 -0.00040 -0.62502 D42 2.87120 -0.00001 0.00000 -0.00017 -0.00017 2.87103 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-2.617745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0206 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3892 -DE/DX = 0.0 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,10) 2.0206 -DE/DX = 0.0 ! ! R8 R(4,15) 1.3892 -DE/DX = 0.0 ! ! R9 R(7,8) 1.076 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0742 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3892 -DE/DX = 0.0 ! ! R12 R(10,11) 1.076 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0759 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8225 -DE/DX = 0.0 ! ! A2 A(2,1,7) 100.5658 -DE/DX = 0.0 ! ! A3 A(2,1,15) 119.009 -DE/DX = 0.0 ! ! A4 A(3,1,7) 96.4273 -DE/DX = 0.0 ! ! A5 A(3,1,15) 118.8812 -DE/DX = 0.0 ! ! A6 A(7,1,15) 101.8438 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.8225 -DE/DX = 0.0 ! ! A8 A(5,4,10) 100.5658 -DE/DX = 0.0 ! ! A9 A(5,4,15) 119.009 -DE/DX = 0.0 ! ! A10 A(6,4,10) 96.4273 -DE/DX = 0.0 ! ! A11 A(6,4,15) 118.8812 -DE/DX = 0.0 ! ! A12 A(10,4,15) 101.8438 -DE/DX = 0.0 ! ! A13 A(1,7,8) 100.5658 -DE/DX = 0.0 ! ! A14 A(1,7,9) 96.4273 -DE/DX = 0.0 ! ! A15 A(1,7,13) 101.8438 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.8225 -DE/DX = 0.0 ! ! A17 A(8,7,13) 119.009 -DE/DX = 0.0 ! ! A18 A(9,7,13) 118.8812 -DE/DX = 0.0 ! ! A19 A(4,10,11) 100.5658 -DE/DX = 0.0 ! ! A20 A(4,10,12) 96.4273 -DE/DX = 0.0 ! ! A21 A(4,10,13) 101.8438 -DE/DX = 0.0 ! ! A22 A(11,10,12) 113.8225 -DE/DX = 0.0 ! ! A23 A(11,10,13) 119.009 -DE/DX = 0.0 ! ! A24 A(12,10,13) 118.8812 -DE/DX = 0.0 ! ! A25 A(7,13,10) 120.5091 -DE/DX = 0.0 ! ! A26 A(7,13,14) 118.1896 -DE/DX = 0.0 ! ! A27 A(10,13,14) 118.1896 -DE/DX = 0.0 ! ! A28 A(1,15,4) 120.5091 -DE/DX = 0.0 ! ! A29 A(1,15,16) 118.1896 -DE/DX = 0.0 ! ! A30 A(4,15,16) 118.1896 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -59.2305 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 56.5219 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) 177.8707 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 56.5219 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 172.2742 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -66.377 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) 177.8707 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -66.377 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 54.9719 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -177.7705 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -18.0666 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 35.7882 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -164.5078 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -68.4705 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 91.2335 -DE/DX = 0.0 ! ! D16 D(5,4,10,11) 59.2305 -DE/DX = 0.0 ! ! D17 D(5,4,10,12) -56.5219 -DE/DX = 0.0 ! ! D18 D(5,4,10,13) -177.8707 -DE/DX = 0.0 ! ! D19 D(6,4,10,11) -56.5219 -DE/DX = 0.0 ! ! D20 D(6,4,10,12) -172.2742 -DE/DX = 0.0 ! ! D21 D(6,4,10,13) 66.377 -DE/DX = 0.0 ! ! D22 D(15,4,10,11) -177.8707 -DE/DX = 0.0 ! ! D23 D(15,4,10,12) 66.377 -DE/DX = 0.0 ! ! D24 D(15,4,10,13) -54.9719 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 177.7705 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) 18.0666 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -35.7882 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) 164.5078 -DE/DX = 0.0 ! ! D29 D(10,4,15,1) 68.4705 -DE/DX = 0.0 ! ! D30 D(10,4,15,16) -91.2335 -DE/DX = 0.0 ! ! D31 D(1,7,13,10) -68.4705 -DE/DX = 0.0 ! ! D32 D(1,7,13,14) 91.2335 -DE/DX = 0.0 ! ! D33 D(8,7,13,10) -177.7705 -DE/DX = 0.0 ! ! D34 D(8,7,13,14) -18.0666 -DE/DX = 0.0 ! ! D35 D(9,7,13,10) 35.7882 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -164.5078 -DE/DX = 0.0 ! ! D37 D(4,10,13,7) 68.4705 -DE/DX = 0.0 ! ! D38 D(4,10,13,14) -91.2335 -DE/DX = 0.0 ! ! D39 D(11,10,13,7) 177.7705 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 18.0666 -DE/DX = 0.0 ! ! D41 D(12,10,13,7) -35.7882 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 164.5078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931671 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931671 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.074236 1.801515 0.000000 4 C 2.412391 3.378475 2.705659 0.000000 5 H 3.378475 4.251524 3.756767 1.075990 0.000000 6 H 2.705659 3.756767 2.556223 1.074236 1.801515 7 C 2.020637 2.457247 2.392266 3.146841 4.036633 8 H 2.457247 2.631778 2.545541 4.036633 5.000171 9 H 2.392266 2.545541 3.106473 3.448122 4.165048 10 C 3.146840 4.036633 3.448122 2.020637 2.457247 11 H 4.036633 5.000171 4.165048 2.457247 2.631778 12 H 3.448122 4.165048 4.022990 2.392266 2.545541 13 C 2.676804 3.479550 2.776796 2.676804 3.479550 14 H 3.199549 4.042936 2.921638 3.199549 4.042936 15 C 1.389245 2.130156 2.127348 1.389245 2.130156 16 H 2.121215 2.437394 3.056406 2.121215 2.437394 6 7 8 9 10 6 H 0.000000 7 C 3.448122 0.000000 8 H 4.165048 1.075990 0.000000 9 H 4.022990 1.074236 1.801515 0.000000 10 C 2.392266 2.412391 3.378475 2.705659 0.000000 11 H 2.545541 3.378475 4.251524 3.756767 1.075990 12 H 3.106473 2.705659 3.756767 2.556223 1.074236 13 C 2.776796 1.389245 2.130156 2.127348 1.389245 14 H 2.921638 2.121215 2.437394 3.056406 2.121215 15 C 2.127348 2.676804 3.479550 2.776796 2.676804 16 H 3.056406 3.199549 4.042936 2.921638 3.199549 11 12 13 14 15 11 H 0.000000 12 H 1.801515 0.000000 13 C 2.130156 2.127348 0.000000 14 H 2.437394 3.056406 1.075852 0.000000 15 C 3.479550 2.776796 2.878882 3.573777 0.000000 16 H 4.042936 2.921638 3.573777 4.423881 1.075852 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 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931671 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931671 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905304 4.0336250 2.4715856 ********************************************************************** 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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50792 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47902 -0.33705 -0.28108 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57360 0.88003 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98265 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09161 1.12136 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29578 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48856 1.61267 1.62755 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95828 2.00063 2.28241 2.30805 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373070 0.387648 0.397087 -0.112825 0.003385 0.000556 2 H 0.387648 0.471749 -0.024072 0.003385 -0.000062 -0.000042 3 H 0.397087 -0.024072 0.474366 0.000556 -0.000042 0.001854 4 C -0.112825 0.003385 0.000556 5.373070 0.387648 0.397087 5 H 0.003385 -0.000062 -0.000042 0.387648 0.471749 -0.024072 6 H 0.000556 -0.000042 0.001854 0.397087 -0.024072 0.474366 7 C 0.093301 -0.010544 -0.020996 -0.018447 0.000187 0.000461 8 H -0.010544 -0.000292 -0.000563 0.000187 0.000000 -0.000011 9 H -0.020996 -0.000563 0.000959 0.000461 -0.000011 -0.000005 10 C -0.018447 0.000187 0.000461 0.093301 -0.010544 -0.020996 11 H 0.000187 0.000000 -0.000011 -0.010544 -0.000292 -0.000563 12 H 0.000461 -0.000011 -0.000005 -0.020996 -0.000563 0.000959 13 C -0.055795 0.001083 -0.006386 -0.055795 0.001083 -0.006386 14 H 0.000217 -0.000016 0.000398 0.000217 -0.000016 0.000398 15 C 0.438465 -0.044487 -0.049723 0.438465 -0.044487 -0.049723 16 H -0.042376 -0.002378 0.002274 -0.042376 -0.002378 0.002274 7 8 9 10 11 12 1 C 0.093301 -0.010544 -0.020996 -0.018447 0.000187 0.000461 2 H -0.010544 -0.000292 -0.000563 0.000187 0.000000 -0.000011 3 H -0.020996 -0.000563 0.000959 0.000461 -0.000011 -0.000005 4 C -0.018447 0.000187 0.000461 0.093301 -0.010544 -0.020996 5 H 0.000187 0.000000 -0.000011 -0.010544 -0.000292 -0.000563 6 H 0.000461 -0.000011 -0.000005 -0.020996 -0.000563 0.000959 7 C 5.373070 0.387648 0.397087 -0.112825 0.003385 0.000556 8 H 0.387648 0.471749 -0.024072 0.003385 -0.000062 -0.000042 9 H 0.397087 -0.024072 0.474366 0.000556 -0.000042 0.001854 10 C -0.112825 0.003385 0.000556 5.373070 0.387648 0.397087 11 H 0.003385 -0.000062 -0.000042 0.387648 0.471749 -0.024072 12 H 0.000556 -0.000042 0.001854 0.397087 -0.024072 0.474366 13 C 0.438465 -0.044487 -0.049723 0.438465 -0.044487 -0.049723 14 H -0.042376 -0.002378 0.002274 -0.042376 -0.002378 0.002274 15 C -0.055795 0.001083 -0.006386 -0.055795 0.001083 -0.006386 16 H 0.000217 -0.000016 0.000398 0.000217 -0.000016 0.000398 13 14 15 16 1 C -0.055795 0.000217 0.438465 -0.042376 2 H 0.001083 -0.000016 -0.044487 -0.002378 3 H -0.006386 0.000398 -0.049723 0.002274 4 C -0.055795 0.000217 0.438465 -0.042376 5 H 0.001083 -0.000016 -0.044487 -0.002378 6 H -0.006386 0.000398 -0.049723 0.002274 7 C 0.438465 -0.042376 -0.055795 0.000217 8 H -0.044487 -0.002378 0.001083 -0.000016 9 H -0.049723 0.002274 -0.006386 0.000398 10 C 0.438465 -0.042376 -0.055795 0.000217 11 H -0.044487 -0.002378 0.001083 -0.000016 12 H -0.049723 0.002274 -0.006386 0.000398 13 C 5.303728 0.407692 -0.052673 0.000010 14 H 0.407692 0.468719 0.000010 0.000004 15 C -0.052673 0.000010 5.303728 0.407692 16 H 0.000010 0.000004 0.407692 0.468719 Mulliken charges: 1 1 C -0.433394 2 H 0.218416 3 H 0.223844 4 C -0.433394 5 H 0.218416 6 H 0.223844 7 C -0.433394 8 H 0.218416 9 H 0.223844 10 C -0.433394 11 H 0.218416 12 H 0.223844 13 C -0.225069 14 H 0.207337 15 C -0.225069 16 H 0.207337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008866 4 C 0.008866 7 C 0.008866 10 C 0.008866 13 C -0.017733 15 C -0.017733 Electronic spatial extent (au): = 569.8972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6479 YY= -44.1924 ZZ= -37.0526 XY= 0.2423 XZ= 0.0665 YZ= -2.3224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3164 YY= -5.2281 ZZ= 1.9118 XY= 0.2423 XZ= 0.0665 YZ= -2.3224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.2665 YYYY= -401.7946 ZZZZ= -87.3711 XXXY= 0.7195 XXXZ= 0.3923 YYYX= 1.9444 YYYZ= -20.5965 ZZZX= 0.1187 ZZZY= -8.1279 XXYY= -111.1232 XXZZ= -69.2249 YYZZ= -74.3991 XXYZ= -5.7438 YYXZ= 0.2226 ZZXY= 0.1424 N-N= 2.317578136392D+02 E-N=-1.001856502929D+03 KE= 2.312267448498D+02 Symmetry AG KE= 1.142144445890D+02 Symmetry AU KE= 1.170123002608D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RHF|3-21G*|C6H10|YC8512|22-Jan-2016 |0||# opt=(calcfc,ts) freq rhf/3-21g* geom=connectivity genchk||Title Card Required||0,1|C,-1.1783270167,-0.999410069,-0.2972810036|H,-2.088 3333023,-1.3669737665,0.1437861174|H,-1.2547945989,-0.8042197785,-1.35 08640075|C,1.233111771,-0.9316714973,-0.295084508|H,2.161512563,-1.247 5930595,0.1476572416|H,1.3004192061,-0.732442271,-1.348536506|C,-1.233 111771,0.9316714973,0.295084508|H,-2.161512563,1.2475930595,-0.1476572 416|H,-1.3004192061,0.732442271,1.348536506|C,1.1783270167,0.999410069 ,0.2972810036|H,2.0883333023,1.3669737665,-0.1437861174|H,1.2547945989 ,0.8042197785,1.3508640075|C,-0.0397426885,1.4219453092,-0.2201858601| H,-0.0509793384,1.8539096678,-1.2054467459|C,0.0397426885,-1.421945309 2,0.2201858601|H,0.0509793384,-1.8539096678,1.2054467459||Version=EM64 W-G09RevD.01|State=1-AG|HF=-231.6193225|RMSD=6.197e-009|RMSF=1.339e-00 5|Dipole=0.,0.,0.|Quadrupole=2.465639,-3.8869877,1.4213487,0.1801654,0 .0494581,-1.7266408|PG=CI [X(C6H10)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 14:35:19 2016. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq --------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,7=1,11=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\b optimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1783270167,-0.999410069,-0.2972810036 H,0,-2.0883333023,-1.3669737665,0.1437861174 H,0,-1.2547945989,-0.8042197785,-1.3508640075 C,0,1.233111771,-0.9316714973,-0.295084508 H,0,2.161512563,-1.2475930595,0.1476572416 H,0,1.3004192061,-0.732442271,-1.348536506 C,0,-1.233111771,0.9316714973,0.295084508 H,0,-2.161512563,1.2475930595,-0.1476572416 H,0,-1.3004192061,0.732442271,1.348536506 C,0,1.1783270167,0.999410069,0.2972810036 H,0,2.0883333023,1.3669737665,-0.1437861174 H,0,1.2547945989,0.8042197785,1.3508640075 C,0,-0.0397426885,1.4219453092,-0.2201858601 H,0,-0.0509793384,1.8539096678,-1.2054467459 C,0,0.0397426885,-1.4219453092,0.2201858601 H,0,0.0509793384,-1.8539096678,1.2054467459 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.0206 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3892 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,10) 2.0206 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.3892 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.076 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8225 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 100.5658 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 119.009 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 96.4273 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 118.8812 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 101.8438 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.8225 calculate D2E/DX2 analytically ! ! A8 A(5,4,10) 100.5658 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 119.009 calculate D2E/DX2 analytically ! ! A10 A(6,4,10) 96.4273 calculate D2E/DX2 analytically ! ! A11 A(6,4,15) 118.8812 calculate D2E/DX2 analytically ! ! A12 A(10,4,15) 101.8438 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 100.5658 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 96.4273 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 101.8438 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.8225 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 119.009 calculate D2E/DX2 analytically ! ! A18 A(9,7,13) 118.8812 calculate D2E/DX2 analytically ! ! A19 A(4,10,11) 100.5658 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 96.4273 calculate D2E/DX2 analytically ! ! A21 A(4,10,13) 101.8438 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 113.8225 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 119.009 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 118.8812 calculate D2E/DX2 analytically ! ! A25 A(7,13,10) 120.5091 calculate D2E/DX2 analytically ! ! A26 A(7,13,14) 118.1896 calculate D2E/DX2 analytically ! ! A27 A(10,13,14) 118.1896 calculate D2E/DX2 analytically ! ! A28 A(1,15,4) 120.5091 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 118.1896 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 118.1896 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -59.2305 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 56.5219 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,13) 177.8707 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 56.5219 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,9) 172.2742 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,13) -66.377 calculate D2E/DX2 analytically ! ! D7 D(15,1,7,8) 177.8707 calculate D2E/DX2 analytically ! ! D8 D(15,1,7,9) -66.377 calculate D2E/DX2 analytically ! ! D9 D(15,1,7,13) 54.9719 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,4) -177.7705 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -18.0666 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,4) 35.7882 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,16) -164.5078 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,4) -68.4705 calculate D2E/DX2 analytically ! ! D15 D(7,1,15,16) 91.2335 calculate D2E/DX2 analytically ! ! D16 D(5,4,10,11) 59.2305 calculate D2E/DX2 analytically ! ! D17 D(5,4,10,12) -56.5219 calculate D2E/DX2 analytically ! ! D18 D(5,4,10,13) -177.8707 calculate D2E/DX2 analytically ! ! D19 D(6,4,10,11) -56.5219 calculate D2E/DX2 analytically ! ! D20 D(6,4,10,12) -172.2742 calculate D2E/DX2 analytically ! ! D21 D(6,4,10,13) 66.377 calculate D2E/DX2 analytically ! ! D22 D(15,4,10,11) -177.8707 calculate D2E/DX2 analytically ! ! D23 D(15,4,10,12) 66.377 calculate D2E/DX2 analytically ! ! D24 D(15,4,10,13) -54.9719 calculate D2E/DX2 analytically ! ! D25 D(5,4,15,1) 177.7705 calculate D2E/DX2 analytically ! ! D26 D(5,4,15,16) 18.0666 calculate D2E/DX2 analytically ! ! D27 D(6,4,15,1) -35.7882 calculate D2E/DX2 analytically ! ! D28 D(6,4,15,16) 164.5078 calculate D2E/DX2 analytically ! ! D29 D(10,4,15,1) 68.4705 calculate D2E/DX2 analytically ! ! D30 D(10,4,15,16) -91.2335 calculate D2E/DX2 analytically ! ! D31 D(1,7,13,10) -68.4705 calculate D2E/DX2 analytically ! ! D32 D(1,7,13,14) 91.2335 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,10) -177.7705 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,14) -18.0666 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,10) 35.7882 calculate D2E/DX2 analytically ! ! D36 D(9,7,13,14) -164.5078 calculate D2E/DX2 analytically ! ! D37 D(4,10,13,7) 68.4705 calculate D2E/DX2 analytically ! ! D38 D(4,10,13,14) -91.2335 calculate D2E/DX2 analytically ! ! D39 D(11,10,13,7) 177.7705 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,14) 18.0666 calculate D2E/DX2 analytically ! ! D41 D(12,10,13,7) -35.7882 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 164.5078 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 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931671 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931671 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.074236 1.801515 0.000000 4 C 2.412391 3.378475 2.705659 0.000000 5 H 3.378475 4.251524 3.756767 1.075990 0.000000 6 H 2.705659 3.756767 2.556223 1.074236 1.801515 7 C 2.020637 2.457247 2.392266 3.146841 4.036633 8 H 2.457247 2.631778 2.545541 4.036633 5.000171 9 H 2.392266 2.545541 3.106473 3.448122 4.165048 10 C 3.146840 4.036633 3.448122 2.020637 2.457247 11 H 4.036633 5.000171 4.165048 2.457247 2.631778 12 H 3.448122 4.165048 4.022990 2.392266 2.545541 13 C 2.676804 3.479550 2.776796 2.676804 3.479550 14 H 3.199549 4.042936 2.921638 3.199549 4.042936 15 C 1.389245 2.130156 2.127348 1.389245 2.130156 16 H 2.121215 2.437394 3.056406 2.121215 2.437394 6 7 8 9 10 6 H 0.000000 7 C 3.448122 0.000000 8 H 4.165048 1.075990 0.000000 9 H 4.022990 1.074236 1.801515 0.000000 10 C 2.392266 2.412391 3.378475 2.705659 0.000000 11 H 2.545541 3.378475 4.251524 3.756767 1.075990 12 H 3.106473 2.705659 3.756767 2.556223 1.074236 13 C 2.776796 1.389245 2.130156 2.127348 1.389245 14 H 2.921638 2.121215 2.437394 3.056406 2.121215 15 C 2.127348 2.676804 3.479550 2.776796 2.676804 16 H 3.056406 3.199549 4.042936 2.921638 3.199549 11 12 13 14 15 11 H 0.000000 12 H 1.801515 0.000000 13 C 2.130156 2.127348 0.000000 14 H 2.437394 3.056406 1.075852 0.000000 15 C 3.479550 2.776796 2.878882 3.573777 0.000000 16 H 4.042936 2.921638 3.573777 4.423881 1.075852 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 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931671 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931671 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905304 4.0336250 2.4715856 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 231.7578136392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\b optimization.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) = -231.619322452 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.80D+01 3.39D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.13D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.78D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-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= 1.44D+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= 6.10D-02 9.32D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.39D-03 1.59D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.67D-05 2.07D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.93D-07 2.29D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.31D-09 1.70D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 7.35D-11 1.64D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.88D-13 1.18D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 4.07D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50792 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47902 -0.33705 -0.28108 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57360 0.88003 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93600 0.97942 0.98265 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09161 1.12136 1.14689 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29578 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48856 1.61267 1.62755 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95828 2.00063 2.28241 2.30805 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373070 0.387648 0.397087 -0.112825 0.003385 0.000556 2 H 0.387648 0.471749 -0.024072 0.003385 -0.000062 -0.000042 3 H 0.397087 -0.024072 0.474366 0.000556 -0.000042 0.001854 4 C -0.112825 0.003385 0.000556 5.373070 0.387648 0.397087 5 H 0.003385 -0.000062 -0.000042 0.387648 0.471749 -0.024072 6 H 0.000556 -0.000042 0.001854 0.397087 -0.024072 0.474366 7 C 0.093301 -0.010544 -0.020996 -0.018447 0.000187 0.000461 8 H -0.010544 -0.000292 -0.000563 0.000187 0.000000 -0.000011 9 H -0.020996 -0.000563 0.000959 0.000461 -0.000011 -0.000005 10 C -0.018447 0.000187 0.000461 0.093301 -0.010544 -0.020996 11 H 0.000187 0.000000 -0.000011 -0.010544 -0.000292 -0.000563 12 H 0.000461 -0.000011 -0.000005 -0.020996 -0.000563 0.000959 13 C -0.055795 0.001083 -0.006386 -0.055795 0.001083 -0.006386 14 H 0.000217 -0.000016 0.000398 0.000217 -0.000016 0.000398 15 C 0.438465 -0.044487 -0.049723 0.438465 -0.044487 -0.049723 16 H -0.042376 -0.002378 0.002274 -0.042376 -0.002378 0.002274 7 8 9 10 11 12 1 C 0.093301 -0.010544 -0.020996 -0.018447 0.000187 0.000461 2 H -0.010544 -0.000292 -0.000563 0.000187 0.000000 -0.000011 3 H -0.020996 -0.000563 0.000959 0.000461 -0.000011 -0.000005 4 C -0.018447 0.000187 0.000461 0.093301 -0.010544 -0.020996 5 H 0.000187 0.000000 -0.000011 -0.010544 -0.000292 -0.000563 6 H 0.000461 -0.000011 -0.000005 -0.020996 -0.000563 0.000959 7 C 5.373070 0.387648 0.397087 -0.112825 0.003385 0.000556 8 H 0.387648 0.471749 -0.024072 0.003385 -0.000062 -0.000042 9 H 0.397087 -0.024072 0.474366 0.000556 -0.000042 0.001854 10 C -0.112825 0.003385 0.000556 5.373070 0.387648 0.397087 11 H 0.003385 -0.000062 -0.000042 0.387648 0.471749 -0.024072 12 H 0.000556 -0.000042 0.001854 0.397087 -0.024072 0.474366 13 C 0.438465 -0.044487 -0.049723 0.438465 -0.044487 -0.049723 14 H -0.042376 -0.002378 0.002274 -0.042376 -0.002378 0.002274 15 C -0.055795 0.001083 -0.006386 -0.055795 0.001083 -0.006386 16 H 0.000217 -0.000016 0.000398 0.000217 -0.000016 0.000398 13 14 15 16 1 C -0.055795 0.000217 0.438465 -0.042376 2 H 0.001083 -0.000016 -0.044487 -0.002378 3 H -0.006386 0.000398 -0.049723 0.002274 4 C -0.055795 0.000217 0.438465 -0.042376 5 H 0.001083 -0.000016 -0.044487 -0.002378 6 H -0.006386 0.000398 -0.049723 0.002274 7 C 0.438465 -0.042376 -0.055795 0.000217 8 H -0.044487 -0.002378 0.001083 -0.000016 9 H -0.049723 0.002274 -0.006386 0.000398 10 C 0.438465 -0.042376 -0.055795 0.000217 11 H -0.044487 -0.002378 0.001083 -0.000016 12 H -0.049723 0.002274 -0.006386 0.000398 13 C 5.303728 0.407692 -0.052673 0.000010 14 H 0.407692 0.468719 0.000010 0.000004 15 C -0.052673 0.000010 5.303728 0.407692 16 H 0.000010 0.000004 0.407692 0.468719 Mulliken charges: 1 1 C -0.433394 2 H 0.218416 3 H 0.223844 4 C -0.433394 5 H 0.218416 6 H 0.223844 7 C -0.433394 8 H 0.218416 9 H 0.223844 10 C -0.433394 11 H 0.218416 12 H 0.223844 13 C -0.225069 14 H 0.207337 15 C -0.225069 16 H 0.207337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008866 4 C 0.008866 7 C 0.008866 10 C 0.008866 13 C -0.017733 15 C -0.017733 APT charges: 1 1 C 0.084155 2 H 0.018021 3 H -0.009705 4 C 0.084155 5 H 0.018021 6 H -0.009705 7 C 0.084155 8 H 0.018021 9 H -0.009705 10 C 0.084155 11 H 0.018021 12 H -0.009705 13 C -0.212373 14 H 0.027431 15 C -0.212373 16 H 0.027431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092471 4 C 0.092471 7 C 0.092471 10 C 0.092471 13 C -0.184942 15 C -0.184942 Electronic spatial extent (au): = 569.8972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6479 YY= -44.1924 ZZ= -37.0526 XY= 0.2423 XZ= 0.0665 YZ= -2.3224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3164 YY= -5.2281 ZZ= 1.9118 XY= 0.2423 XZ= 0.0665 YZ= -2.3224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.2665 YYYY= -401.7946 ZZZZ= -87.3711 XXXY= 0.7195 XXXZ= 0.3923 YYYX= 1.9444 YYYZ= -20.5965 ZZZX= 0.1187 ZZZY= -8.1279 XXYY= -111.1232 XXZZ= -69.2249 YYZZ= -74.3991 XXYZ= -5.7438 YYXZ= 0.2226 ZZXY= 0.1424 N-N= 2.317578136392D+02 E-N=-1.001856502960D+03 KE= 2.312267448520D+02 Symmetry AG KE= 1.142144445917D+02 Symmetry AU KE= 1.170123002602D+02 Exact polarizability: 70.940 0.183 64.606 0.166 -5.193 49.319 Approx polarizability: 69.194 0.140 64.430 0.208 -6.639 45.307 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 --- -817.9609 -2.2125 -1.3150 0.0007 0.0010 0.0010 Low frequencies --- 2.6573 209.5522 395.9552 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.5602367 8.0346774 0.4529518 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 -- -817.9609 209.5522 395.9552 Red. masses -- 9.8849 2.2192 6.7655 Frc consts -- 3.8966 0.0574 0.6249 IR Inten -- 5.8419 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9514 Depolar (P) -- 0.0000 0.0000 0.3829 Depolar (U) -- 0.0000 0.0000 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.43 0.08 -0.03 -0.05 0.15 -0.01 0.33 0.06 2 1 0.02 0.00 -0.04 0.05 -0.03 0.33 0.01 0.24 0.03 3 1 -0.04 -0.20 -0.06 -0.19 -0.18 0.14 -0.02 0.15 0.02 4 6 -0.05 -0.43 -0.08 -0.03 0.05 -0.15 -0.01 0.33 0.06 5 1 0.02 0.00 0.04 0.05 0.03 -0.33 -0.02 0.24 0.03 6 1 -0.05 0.20 0.06 -0.20 0.16 -0.14 0.01 0.16 0.02 7 6 -0.05 -0.43 -0.08 -0.03 0.05 -0.15 0.01 -0.33 -0.06 8 1 0.02 0.00 0.04 0.05 0.03 -0.33 0.02 -0.24 -0.03 9 1 -0.05 0.20 0.06 -0.20 0.16 -0.14 -0.01 -0.16 -0.02 10 6 -0.08 0.43 0.08 -0.03 -0.05 0.15 0.01 -0.33 -0.06 11 1 0.02 0.00 -0.04 0.05 -0.03 0.33 -0.01 -0.24 -0.03 12 1 -0.04 -0.20 -0.06 -0.19 -0.18 0.14 0.02 -0.15 -0.02 13 6 0.13 0.00 0.00 0.06 0.00 0.00 0.01 -0.20 -0.02 14 1 0.05 0.00 0.00 0.21 0.01 0.00 0.01 -0.26 -0.05 15 6 0.13 0.00 0.00 0.06 0.00 0.00 -0.01 0.20 0.02 16 1 0.05 0.00 0.00 0.21 0.01 0.00 -0.01 0.26 0.05 4 5 6 AG AU AG Frequencies -- 419.1645 422.0159 497.0757 Red. masses -- 4.3767 1.9979 1.8039 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3574 0.0000 Raman Activ -- 17.2305 0.0000 3.8817 Depolar (P) -- 0.7500 0.0000 0.5429 Depolar (U) -- 0.8571 0.0000 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.20 0.05 -0.05 0.04 0.06 0.09 0.00 -0.06 2 1 0.14 0.17 -0.04 0.02 -0.03 0.16 -0.04 0.06 -0.28 3 1 0.22 0.26 0.05 -0.25 0.17 0.10 0.35 0.04 -0.07 4 6 0.18 -0.19 -0.05 0.05 0.05 0.06 -0.09 0.00 -0.06 5 1 0.15 -0.16 0.04 -0.02 -0.03 0.16 0.03 0.07 -0.28 6 1 0.24 -0.25 -0.05 0.24 0.18 0.10 -0.36 0.02 -0.08 7 6 -0.18 0.19 0.05 0.05 0.05 0.06 0.09 0.00 0.06 8 1 -0.15 0.16 -0.04 -0.02 -0.03 0.16 -0.03 -0.07 0.28 9 1 -0.24 0.25 0.05 0.24 0.18 0.10 0.36 -0.02 0.08 10 6 -0.16 -0.20 -0.05 -0.05 0.04 0.06 -0.09 0.00 0.06 11 1 -0.14 -0.17 0.04 0.02 -0.03 0.16 0.04 -0.06 0.28 12 1 -0.22 -0.26 -0.05 -0.25 0.17 0.10 -0.35 -0.04 0.07 13 6 -0.12 0.00 0.00 0.00 -0.08 -0.15 0.00 0.00 -0.11 14 1 -0.11 0.00 0.00 0.01 -0.36 -0.27 0.00 -0.09 -0.15 15 6 0.12 0.00 0.00 0.00 -0.08 -0.15 0.00 0.00 0.11 16 1 0.11 0.00 0.00 0.01 -0.36 -0.27 0.00 0.09 0.15 7 8 9 AU AG AU Frequencies -- 528.0675 574.7943 876.1855 Red. masses -- 1.5776 2.6370 1.6028 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2909 0.0000 171.5804 Raman Activ -- 0.0000 36.1802 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 0.07 0.05 0.00 0.04 0.06 0.09 0.02 0.04 0.00 2 1 -0.03 0.01 -0.24 -0.01 0.06 -0.02 -0.04 0.36 0.13 3 1 0.27 0.20 0.01 0.10 0.11 0.09 -0.03 -0.14 -0.04 4 6 -0.07 0.05 0.00 -0.05 0.06 0.09 -0.02 0.04 -0.01 5 1 0.03 0.01 -0.24 0.01 0.06 -0.02 0.02 0.36 0.13 6 1 -0.28 0.18 0.01 -0.11 0.11 0.09 0.04 -0.14 -0.04 7 6 -0.07 0.05 0.00 0.05 -0.06 -0.09 -0.02 0.04 -0.01 8 1 0.03 0.01 -0.24 -0.01 -0.06 0.02 0.02 0.36 0.13 9 1 -0.28 0.18 0.01 0.11 -0.11 -0.09 0.04 -0.14 -0.04 10 6 0.07 0.05 0.00 -0.04 -0.06 -0.09 0.02 0.04 0.00 11 1 -0.03 0.01 -0.24 0.01 -0.06 0.02 -0.04 0.36 0.13 12 1 0.27 0.20 0.01 -0.10 -0.11 -0.09 -0.03 -0.14 -0.04 13 6 0.00 -0.10 0.04 -0.01 0.22 -0.01 0.00 -0.15 -0.02 14 1 0.01 -0.36 -0.08 -0.02 0.58 0.15 -0.01 0.32 0.19 15 6 0.00 -0.10 0.04 0.01 -0.22 0.01 0.00 -0.15 -0.02 16 1 0.01 -0.36 -0.08 0.02 -0.58 -0.15 -0.01 0.32 0.19 10 11 12 AG AU AG Frequencies -- 876.6393 905.1925 909.6715 Red. masses -- 1.3912 1.1814 1.1446 Frc consts -- 0.6299 0.5704 0.5581 IR Inten -- 0.0000 30.1852 0.0000 Raman Activ -- 9.7550 0.0000 0.7398 Depolar (P) -- 0.7225 0.0000 0.7500 Depolar (U) -- 0.8389 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 0.04 0.02 0.01 -0.03 -0.02 0.04 2 1 0.01 0.30 0.17 -0.03 0.41 0.18 -0.10 -0.20 -0.26 3 1 -0.05 -0.14 -0.04 -0.03 0.18 0.06 0.19 0.29 0.09 4 6 -0.04 0.01 -0.02 0.04 -0.02 -0.01 -0.03 0.02 -0.04 5 1 -0.03 0.30 0.17 -0.01 -0.41 -0.18 -0.11 0.19 0.26 6 1 0.06 -0.13 -0.04 -0.02 -0.18 -0.06 0.20 -0.28 -0.09 7 6 0.04 -0.01 0.02 0.04 -0.02 -0.01 0.03 -0.02 0.04 8 1 0.03 -0.30 -0.17 -0.01 -0.41 -0.18 0.11 -0.19 -0.26 9 1 -0.06 0.13 0.04 -0.02 -0.18 -0.06 -0.20 0.28 0.09 10 6 -0.04 -0.01 0.02 0.04 0.02 0.01 0.03 0.02 -0.04 11 1 -0.01 -0.30 -0.17 -0.03 0.41 0.18 0.10 0.20 0.26 12 1 0.05 0.14 0.04 -0.03 0.18 0.06 -0.19 -0.29 -0.09 13 6 0.00 0.11 0.05 -0.06 0.00 0.00 0.02 0.00 0.00 14 1 0.01 -0.41 -0.18 -0.11 0.00 0.00 -0.06 0.00 0.00 15 6 0.00 -0.11 -0.05 -0.06 0.00 0.00 -0.02 0.00 0.00 16 1 -0.01 0.41 0.18 -0.11 0.00 0.00 0.06 0.00 0.00 13 14 15 AU AG AU Frequencies -- 1019.1696 1087.2001 1097.1651 Red. masses -- 1.2972 1.9464 1.2733 Frc consts -- 0.7939 1.3555 0.9031 IR Inten -- 3.4844 0.0000 38.4206 Raman Activ -- 0.0000 36.3219 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 -0.12 0.02 0.02 -0.06 -0.01 0.02 2 1 -0.15 -0.01 -0.23 -0.22 -0.14 -0.29 -0.14 -0.11 -0.21 3 1 0.28 0.24 0.11 0.09 -0.02 -0.01 0.07 0.25 0.06 4 6 -0.01 0.00 -0.08 0.12 0.03 0.02 0.06 -0.01 0.02 5 1 -0.15 0.00 0.23 0.23 -0.12 -0.29 0.14 -0.10 -0.21 6 1 0.30 -0.22 -0.10 -0.09 -0.03 -0.01 -0.09 0.24 0.06 7 6 -0.01 0.00 -0.08 -0.12 -0.03 -0.02 0.06 -0.01 0.02 8 1 -0.15 0.00 0.23 -0.23 0.12 0.29 0.14 -0.10 -0.21 9 1 0.30 -0.22 -0.10 0.09 0.03 0.01 -0.09 0.24 0.06 10 6 -0.01 0.00 0.08 0.12 -0.02 -0.02 -0.06 -0.01 0.02 11 1 -0.15 -0.01 -0.23 0.22 0.14 0.29 -0.14 -0.11 -0.21 12 1 0.28 0.24 0.11 -0.09 0.02 0.01 0.07 0.25 0.06 13 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.00 -0.04 -0.03 14 1 0.20 0.01 0.00 0.01 -0.32 -0.20 -0.01 0.41 0.17 15 6 -0.02 0.00 0.00 0.00 -0.10 0.00 0.00 -0.04 -0.03 16 1 0.20 0.01 0.00 -0.01 0.32 0.20 -0.01 0.41 0.17 16 17 18 AG AU AU Frequencies -- 1107.3919 1135.3583 1137.2298 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7604 1.2930 0.7819 IR Inten -- 0.0000 4.2900 2.7756 Raman Activ -- 3.5553 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 0.01 0.01 -0.03 -0.11 -0.02 -0.02 -0.01 -0.01 -0.01 2 1 0.17 -0.25 0.09 -0.27 0.31 -0.08 -0.13 0.24 -0.05 3 1 -0.26 0.22 0.03 0.02 -0.04 -0.04 0.19 -0.35 -0.09 4 6 0.01 -0.01 0.03 0.11 -0.01 -0.02 -0.01 0.01 0.01 5 1 0.15 0.26 -0.09 0.26 0.32 -0.08 -0.11 -0.24 0.05 6 1 -0.24 -0.23 -0.03 -0.02 -0.04 -0.04 0.17 0.36 0.09 7 6 -0.01 0.01 -0.03 0.11 -0.01 -0.02 -0.01 0.01 0.01 8 1 -0.15 -0.26 0.09 0.26 0.32 -0.08 -0.11 -0.24 0.05 9 1 0.24 0.23 0.03 -0.02 -0.04 -0.04 0.17 0.36 0.09 10 6 -0.01 -0.01 0.03 -0.11 -0.02 -0.02 -0.01 -0.01 -0.01 11 1 -0.17 0.25 -0.09 -0.27 0.31 -0.08 -0.13 0.24 -0.05 12 1 0.26 -0.22 -0.03 0.02 -0.04 -0.04 0.19 -0.35 -0.09 13 6 0.00 0.00 0.00 0.00 0.01 0.07 0.00 0.00 0.00 14 1 0.26 0.01 0.00 0.01 -0.32 -0.07 0.16 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.07 0.00 0.00 0.00 16 1 -0.26 -0.01 0.00 0.01 -0.32 -0.07 0.16 0.00 0.00 19 20 21 AG AG AG Frequencies -- 1164.8754 1221.9366 1247.2710 Red. masses -- 1.2574 1.1708 1.2330 Frc consts -- 1.0052 1.0300 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9646 12.5495 7.7140 Depolar (P) -- 0.6638 0.0860 0.7500 Depolar (U) -- 0.7979 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.02 0.03 -0.03 0.04 0.02 -0.06 -0.02 2 1 -0.21 0.39 0.01 0.02 -0.04 0.01 -0.07 0.34 0.11 3 1 -0.01 0.16 0.02 0.01 0.43 0.14 -0.06 0.33 0.06 4 6 0.06 -0.03 -0.02 -0.02 -0.03 0.04 0.01 0.06 0.02 5 1 0.19 0.40 0.01 -0.02 -0.04 0.01 -0.06 -0.34 -0.11 6 1 0.00 0.16 0.02 -0.04 0.43 0.14 -0.04 -0.33 -0.06 7 6 -0.06 0.03 0.02 0.02 0.03 -0.04 -0.01 -0.06 -0.02 8 1 -0.19 -0.40 -0.01 0.02 0.04 -0.01 0.06 0.34 0.11 9 1 0.00 -0.16 -0.02 0.04 -0.43 -0.14 0.04 0.33 0.06 10 6 0.06 0.03 0.02 -0.03 0.03 -0.04 -0.02 0.06 0.02 11 1 0.21 -0.39 -0.01 -0.02 0.04 -0.01 0.07 -0.34 -0.11 12 1 0.01 -0.16 -0.02 -0.01 -0.43 -0.14 0.06 -0.33 -0.06 13 6 0.00 -0.03 -0.04 0.00 0.00 0.04 -0.02 0.00 0.00 14 1 -0.01 0.19 0.05 0.01 -0.28 -0.09 0.01 0.00 0.00 15 6 0.00 0.03 0.04 0.00 0.00 -0.04 0.02 0.00 0.00 16 1 0.01 -0.19 -0.05 -0.01 0.28 0.09 -0.01 0.00 0.00 22 23 24 AU AU AG Frequencies -- 1267.0659 1367.8759 1391.5246 Red. masses -- 1.3422 1.4596 1.8724 Frc consts -- 1.2696 1.6091 2.1361 IR Inten -- 6.2174 2.9349 0.0000 Raman Activ -- 0.0000 0.0000 23.8705 Depolar (P) -- 0.0000 0.0000 0.2105 Depolar (U) -- 0.0000 0.0000 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.03 0.05 0.01 0.06 0.01 -0.03 0.08 2 1 0.02 0.23 0.14 0.09 -0.14 0.01 -0.10 0.12 -0.06 3 1 -0.09 0.39 0.08 0.20 -0.19 0.01 0.39 -0.18 0.02 4 6 -0.04 -0.07 -0.03 0.05 -0.01 -0.06 -0.01 -0.03 0.08 5 1 -0.03 0.23 0.14 0.08 0.15 -0.01 0.09 0.13 -0.06 6 1 0.07 0.40 0.08 0.19 0.20 -0.01 -0.38 -0.20 0.02 7 6 -0.04 -0.07 -0.03 0.05 -0.01 -0.06 0.01 0.03 -0.08 8 1 -0.03 0.23 0.14 0.08 0.15 -0.01 -0.09 -0.13 0.06 9 1 0.07 0.40 0.08 0.19 0.20 -0.01 0.38 0.20 -0.02 10 6 0.05 -0.07 -0.03 0.05 0.01 0.06 -0.01 0.03 -0.08 11 1 0.02 0.23 0.14 0.09 -0.14 0.01 0.10 -0.12 0.06 12 1 -0.09 0.39 0.08 0.20 -0.19 0.01 -0.39 0.18 -0.02 13 6 0.00 0.03 0.01 -0.10 0.00 0.00 0.00 -0.07 0.14 14 1 0.00 0.02 0.01 -0.52 -0.01 0.00 0.00 -0.03 0.17 15 6 0.00 0.03 0.01 -0.10 0.00 0.00 0.00 0.07 -0.14 16 1 0.00 0.02 0.01 -0.52 -0.01 0.00 0.00 0.03 -0.17 25 26 27 AG AU AU Frequencies -- 1411.9235 1414.3831 1575.2517 Red. masses -- 1.3653 1.9622 1.4005 Frc consts -- 1.6036 2.3127 2.0476 IR Inten -- 0.0000 1.1735 4.9107 Raman Activ -- 26.1216 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 -0.05 0.03 -0.05 0.03 -0.05 0.08 -0.01 -0.02 0.02 2 1 -0.03 -0.04 -0.06 -0.09 0.21 0.00 -0.19 0.12 -0.21 3 1 -0.20 0.07 -0.04 0.38 -0.11 0.04 -0.14 0.00 0.03 4 6 -0.05 -0.03 0.05 -0.02 -0.05 0.08 -0.01 0.02 -0.02 5 1 -0.03 0.04 0.06 0.08 0.21 0.00 -0.19 -0.13 0.21 6 1 -0.19 -0.08 0.04 -0.38 -0.13 0.04 -0.14 0.00 -0.03 7 6 0.05 0.03 -0.05 -0.02 -0.05 0.08 -0.01 0.02 -0.02 8 1 0.03 -0.04 -0.06 0.08 0.21 0.00 -0.19 -0.13 0.21 9 1 0.19 0.08 -0.04 -0.38 -0.13 0.04 -0.14 0.00 -0.03 10 6 0.05 -0.03 0.05 0.03 -0.05 0.08 -0.01 -0.02 0.02 11 1 0.03 0.04 0.06 -0.09 0.21 0.00 -0.19 0.12 -0.21 12 1 0.20 -0.07 0.04 0.38 -0.11 0.04 -0.14 0.00 0.03 13 6 -0.07 0.00 0.00 0.00 0.08 -0.14 0.12 0.00 0.00 14 1 -0.62 -0.02 0.00 0.00 0.04 -0.17 -0.50 -0.01 0.00 15 6 0.07 0.00 0.00 0.00 0.08 -0.14 0.12 0.00 0.00 16 1 0.62 0.02 0.00 0.00 0.04 -0.17 -0.50 -0.01 0.00 28 29 30 AG AU AU Frequencies -- 1605.9614 1677.7206 1679.4477 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8902 2.3756 2.0327 IR Inten -- 0.0000 0.1979 11.5165 Raman Activ -- 18.3229 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 0.02 0.07 0.01 0.03 -0.06 0.01 -0.03 2 1 -0.19 0.08 -0.29 -0.08 0.00 -0.29 0.15 -0.08 0.32 3 1 -0.25 -0.09 0.01 -0.34 -0.12 0.03 0.32 0.08 -0.04 4 6 0.00 0.00 -0.02 0.07 -0.01 -0.03 0.06 0.01 -0.03 5 1 -0.19 -0.09 0.29 -0.08 0.00 0.29 -0.15 -0.09 0.32 6 1 -0.26 0.08 -0.01 -0.34 0.10 -0.03 -0.33 0.07 -0.04 7 6 0.00 0.00 0.02 0.07 -0.01 -0.03 0.06 0.01 -0.03 8 1 0.19 0.09 -0.29 -0.08 0.00 0.29 -0.15 -0.09 0.32 9 1 0.26 -0.08 0.01 -0.34 0.10 -0.03 -0.33 0.07 -0.04 10 6 0.00 0.00 -0.02 0.07 0.01 0.03 -0.06 0.01 -0.03 11 1 0.19 -0.08 0.29 -0.08 0.00 -0.29 0.15 -0.08 0.32 12 1 0.25 0.09 -0.01 -0.34 -0.12 0.03 0.32 0.08 -0.04 13 6 -0.10 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.02 14 1 0.30 0.01 0.00 0.21 0.01 0.00 0.00 -0.01 0.03 15 6 0.10 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.02 16 1 -0.30 -0.01 0.00 0.21 0.01 0.00 0.00 -0.01 0.03 31 32 33 AG AG AU Frequencies -- 1680.6959 1732.0568 3299.2139 Red. masses -- 1.2186 2.5178 1.0605 Frc consts -- 2.0281 4.4504 6.8008 IR Inten -- 0.0000 0.0000 18.9953 Raman Activ -- 18.7497 3.3463 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 0.06 -0.01 0.03 -0.12 0.02 -0.03 0.03 0.01 0.01 2 1 -0.15 0.07 -0.32 0.02 -0.03 0.22 -0.32 -0.12 0.16 3 1 -0.32 -0.08 0.04 0.32 0.05 -0.06 -0.01 0.05 -0.25 4 6 -0.06 -0.01 0.03 -0.11 -0.03 0.03 -0.03 0.00 0.01 5 1 0.15 0.07 -0.32 0.02 0.04 -0.22 0.32 -0.11 0.16 6 1 0.32 -0.07 0.04 0.32 -0.03 0.06 0.01 0.05 -0.25 7 6 0.06 0.01 -0.03 0.11 0.03 -0.03 -0.03 0.00 0.01 8 1 -0.15 -0.07 0.32 -0.02 -0.04 0.22 0.32 -0.11 0.16 9 1 -0.32 0.07 -0.04 -0.32 0.03 -0.06 0.01 0.05 -0.25 10 6 -0.06 0.01 -0.03 0.12 -0.02 0.03 0.03 0.01 0.01 11 1 0.15 -0.07 0.32 -0.02 0.03 -0.22 -0.32 -0.12 0.16 12 1 0.32 0.08 -0.04 -0.32 -0.05 0.06 -0.01 0.05 -0.25 13 6 0.00 -0.02 0.02 -0.20 -0.01 0.00 0.00 -0.01 0.02 14 1 0.00 -0.02 0.03 0.34 0.01 0.00 0.00 0.12 -0.26 15 6 0.00 0.02 -0.02 0.20 0.01 0.00 0.00 -0.01 0.02 16 1 0.00 0.02 -0.03 -0.34 -0.01 0.00 0.00 0.12 -0.26 34 35 36 AG AG AU Frequencies -- 3299.7125 3304.0035 3306.0761 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8398 6.8074 IR Inten -- 0.0000 0.0000 42.1373 Raman Activ -- 48.6634 148.6620 0.0000 Depolar (P) -- 0.7500 0.2700 0.0000 Depolar (U) -- 0.8571 0.4252 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 0.00 -0.01 -0.03 0.00 -0.02 2 1 -0.32 -0.12 0.16 0.29 0.12 -0.15 0.31 0.12 -0.16 3 1 -0.02 0.07 -0.32 0.01 -0.05 0.23 0.02 -0.07 0.33 4 6 0.03 0.00 -0.01 0.03 0.00 -0.01 -0.03 0.00 0.02 5 1 -0.32 0.11 -0.16 -0.30 0.10 -0.15 0.31 -0.11 0.16 6 1 -0.01 -0.07 0.32 -0.01 -0.05 0.23 0.01 0.07 -0.33 7 6 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 8 1 0.32 -0.11 0.16 0.30 -0.10 0.15 0.31 -0.11 0.16 9 1 0.01 0.07 -0.32 0.01 0.05 -0.23 0.01 0.07 -0.33 10 6 -0.03 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 11 1 0.32 0.12 -0.16 -0.29 -0.12 0.15 0.31 0.12 -0.16 12 1 0.02 -0.07 0.32 -0.01 0.05 -0.23 0.02 -0.07 0.33 13 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.16 -0.35 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.16 0.35 0.00 0.00 0.00 37 38 39 AU AG AU Frequencies -- 3316.8741 3319.4637 3372.5430 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4695 IR Inten -- 26.5923 0.0000 6.2310 Raman Activ -- 0.0000 320.4303 0.0000 Depolar (P) -- 0.0000 0.1410 0.0000 Depolar (U) -- 0.0000 0.2472 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.02 0.02 0.02 -0.04 2 1 -0.07 -0.03 0.04 -0.12 -0.05 0.06 -0.29 -0.11 0.14 3 1 -0.01 0.04 -0.21 -0.02 0.05 -0.26 0.03 -0.07 0.36 4 6 -0.01 0.00 0.02 -0.01 0.00 0.02 0.02 -0.01 0.04 5 1 0.08 -0.02 0.04 0.12 -0.04 0.06 -0.29 0.10 -0.14 6 1 0.01 0.05 -0.21 0.01 0.05 -0.26 0.02 0.07 -0.36 7 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.02 -0.01 0.04 8 1 0.08 -0.02 0.04 -0.12 0.04 -0.06 -0.29 0.10 -0.14 9 1 0.01 0.05 -0.21 -0.01 -0.05 0.26 0.02 0.07 -0.36 10 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 0.02 -0.04 11 1 -0.07 -0.03 0.04 0.12 0.05 -0.06 -0.29 -0.11 0.14 12 1 -0.01 0.04 -0.21 0.02 -0.05 0.26 0.03 -0.07 0.36 13 6 0.00 0.02 -0.05 0.00 -0.02 0.04 0.00 0.00 0.00 14 1 0.01 -0.25 0.57 -0.01 0.23 -0.51 0.00 0.00 0.00 15 6 0.00 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 0.00 16 1 0.01 -0.25 0.57 0.01 -0.23 0.51 0.00 0.00 0.00 40 41 42 AG AG AU Frequencies -- 3378.1674 3378.5331 3383.0461 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4891 7.4997 IR Inten -- 0.0000 0.0000 43.2753 Raman Activ -- 124.7719 93.2336 0.0000 Depolar (P) -- 0.6438 0.7500 0.0000 Depolar (U) -- 0.7833 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 0.02 0.02 -0.04 0.02 0.01 -0.04 2 1 -0.28 -0.11 0.13 -0.28 -0.11 0.13 -0.27 -0.10 0.13 3 1 0.03 -0.07 0.34 0.03 -0.07 0.37 0.03 -0.07 0.36 4 6 -0.02 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 -0.04 5 1 0.29 -0.09 0.13 -0.28 0.09 -0.13 0.27 -0.09 0.13 6 1 -0.03 -0.07 0.34 0.02 0.07 -0.37 -0.03 -0.07 0.36 7 6 0.02 -0.01 0.04 -0.02 0.01 -0.04 -0.02 0.01 -0.04 8 1 -0.29 0.09 -0.13 0.28 -0.09 0.13 0.27 -0.09 0.13 9 1 0.03 0.07 -0.34 -0.02 -0.07 0.37 -0.03 -0.07 0.36 10 6 -0.02 -0.01 0.04 -0.02 -0.02 0.04 0.02 0.01 -0.04 11 1 0.28 0.11 -0.13 0.28 0.11 -0.13 -0.27 -0.10 0.13 12 1 -0.03 0.07 -0.34 -0.03 0.07 -0.37 0.03 -0.07 0.36 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 0.00 0.07 -0.16 0.00 0.00 0.00 0.00 -0.07 0.16 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.00 -0.07 0.16 0.00 0.00 0.00 0.00 -0.07 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 393.14437 447.42415 730.19570 X -0.02809 0.99961 0.00062 Y 0.99813 0.02808 -0.05436 Z 0.05436 0.00091 0.99852 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11862 Rotational constants (GHZ): 4.59053 4.03362 2.47159 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.8 (Joules/Mol) 95.77195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.69 603.08 607.19 715.18 (Kelvin) 759.77 827.00 1260.63 1261.29 1302.37 1308.81 1466.36 1564.24 1578.57 1593.29 1633.53 1636.22 1675.99 1758.09 1794.54 1823.02 1968.07 2002.09 2031.44 2034.98 2266.43 2310.62 2413.86 2416.35 2418.14 2492.04 4746.83 4747.54 4753.72 4756.70 4772.24 4775.96 4852.33 4860.42 4860.95 4867.44 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813916D-57 -57.089421 -131.453249 Total V=0 0.129366D+14 13.111821 30.191083 Vib (Bot) 0.217060D-69 -69.663420 -160.405952 Vib (Bot) 1 0.947983D+00 -0.023200 -0.053419 Vib (Bot) 2 0.451471D+00 -0.345370 -0.795243 Vib (Bot) 3 0.419171D+00 -0.377609 -0.869477 Vib (Bot) 4 0.415431D+00 -0.381501 -0.878438 Vib (Bot) 5 0.331497D+00 -0.479520 -1.104136 Vib (Bot) 6 0.303402D+00 -0.517982 -1.192697 Vib (Bot) 7 0.266488D+00 -0.574322 -1.322425 Vib (V=0) 0.345002D+01 0.537822 1.238380 Vib (V=0) 1 0.157176D+01 0.196386 0.452196 Vib (V=0) 2 0.117367D+01 0.069545 0.160133 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115006D+01 0.060722 0.139817 Vib (V=0) 5 0.109991D+01 0.041357 0.095227 Vib (V=0) 6 0.108485D+01 0.035371 0.081444 Vib (V=0) 7 0.106658D+01 0.027995 0.064460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128293D+06 5.108202 11.762069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001471 0.000031767 0.000007766 2 1 0.000001052 -0.000003456 -0.000004359 3 1 0.000004353 -0.000015465 -0.000002003 4 6 -0.000003241 0.000031695 0.000007775 5 1 -0.000000858 -0.000003531 -0.000004366 6 1 -0.000003482 -0.000015706 -0.000002012 7 6 0.000003241 -0.000031695 -0.000007775 8 1 0.000000858 0.000003531 0.000004366 9 1 0.000003482 0.000015706 0.000002012 10 6 -0.000001471 -0.000031767 -0.000007766 11 1 -0.000001052 0.000003456 0.000004359 12 1 -0.000004353 0.000015465 0.000002003 13 6 -0.000001081 0.000038490 0.000009185 14 1 0.000000011 -0.000000531 0.000001010 15 6 0.000001081 -0.000038490 -0.000009185 16 1 -0.000000011 0.000000531 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038490 RMS 0.000013393 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014081 RMS 0.000004922 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 --- -0.07447 0.00547 0.01089 0.01453 0.01663 Eigenvalues --- 0.02071 0.02899 0.03080 0.04509 0.04661 Eigenvalues --- 0.04987 0.05228 0.06163 0.06299 0.06414 Eigenvalues --- 0.06665 0.06713 0.06839 0.07155 0.08320 Eigenvalues --- 0.08361 0.08700 0.10408 0.12714 0.13933 Eigenvalues --- 0.16253 0.17252 0.18085 0.36656 0.38833 Eigenvalues --- 0.38928 0.39060 0.39134 0.39257 0.39261 Eigenvalues --- 0.39641 0.39718 0.39823 0.39824 0.47166 Eigenvalues --- 0.51478 0.54406 Eigenvectors required to have negative eigenvalues: R7 R3 R14 R4 R8 1 -0.55168 0.55168 0.14746 -0.14746 0.14746 R11 D33 D25 D10 D39 1 -0.14746 0.11265 0.11265 0.11265 0.11265 Angle between quadratic step and forces= 40.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008220 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.74D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 3.81845 0.00001 0.00000 -0.00039 -0.00039 3.81806 R4 2.62529 0.00000 0.00000 0.00004 0.00004 2.62534 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R7 3.81845 0.00001 0.00000 -0.00039 -0.00039 3.81806 R8 2.62529 0.00000 0.00000 0.00004 0.00004 2.62534 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.62529 0.00000 0.00000 0.00004 0.00004 2.62534 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.62529 0.00000 0.00000 0.00004 0.00004 2.62534 R15 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 A1 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98651 A2 1.75520 0.00000 0.00000 0.00008 0.00008 1.75528 A3 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A4 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A5 2.07487 0.00000 0.00000 -0.00012 -0.00012 2.07474 A6 1.77751 0.00000 0.00000 0.00011 0.00011 1.77762 A7 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98651 A8 1.75520 0.00000 0.00000 0.00008 0.00008 1.75528 A9 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A10 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A11 2.07487 0.00000 0.00000 -0.00012 -0.00012 2.07474 A12 1.77751 0.00000 0.00000 0.00011 0.00011 1.77762 A13 1.75520 0.00000 0.00000 0.00008 0.00008 1.75528 A14 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A15 1.77751 0.00000 0.00000 0.00011 0.00011 1.77762 A16 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98651 A17 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A18 2.07487 0.00000 0.00000 -0.00012 -0.00012 2.07474 A19 1.75520 0.00000 0.00000 0.00008 0.00008 1.75528 A20 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A21 1.77751 0.00000 0.00000 0.00011 0.00011 1.77762 A22 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98651 A23 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A24 2.07487 0.00000 0.00000 -0.00012 -0.00012 2.07474 A25 2.10328 -0.00001 0.00000 -0.00014 -0.00014 2.10314 A26 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A27 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A28 2.10328 -0.00001 0.00000 -0.00014 -0.00014 2.10314 A29 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A30 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 D1 -1.03377 0.00000 0.00000 0.00015 0.00015 -1.03362 D2 0.98649 0.00000 0.00000 0.00015 0.00015 0.98664 D3 3.10443 0.00000 0.00000 0.00010 0.00010 3.10453 D4 0.98649 0.00000 0.00000 0.00015 0.00015 0.98664 D5 3.00675 0.00000 0.00000 0.00015 0.00015 3.00690 D6 -1.15850 0.00000 0.00000 0.00010 0.00010 -1.15839 D7 3.10443 0.00000 0.00000 0.00010 0.00010 3.10453 D8 -1.15850 0.00000 0.00000 0.00010 0.00010 -1.15839 D9 0.95944 0.00000 0.00000 0.00006 0.00006 0.95950 D10 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D11 -0.31532 -0.00001 0.00000 -0.00024 -0.00024 -0.31556 D12 0.62462 0.00001 0.00000 0.00041 0.00041 0.62503 D13 -2.87120 0.00001 0.00000 0.00017 0.00017 -2.87103 D14 -1.19504 0.00000 0.00000 0.00016 0.00016 -1.19487 D15 1.59232 0.00000 0.00000 -0.00008 -0.00008 1.59224 D16 1.03377 0.00000 0.00000 -0.00015 -0.00015 1.03362 D17 -0.98649 0.00000 0.00000 -0.00015 -0.00015 -0.98664 D18 -3.10443 0.00000 0.00000 -0.00010 -0.00010 -3.10453 D19 -0.98649 0.00000 0.00000 -0.00015 -0.00015 -0.98664 D20 -3.00675 0.00000 0.00000 -0.00015 -0.00015 -3.00690 D21 1.15850 0.00000 0.00000 -0.00010 -0.00010 1.15839 D22 -3.10443 0.00000 0.00000 -0.00010 -0.00010 -3.10453 D23 1.15850 0.00000 0.00000 -0.00010 -0.00010 1.15839 D24 -0.95944 0.00000 0.00000 -0.00006 -0.00006 -0.95950 D25 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D26 0.31532 0.00001 0.00000 0.00024 0.00024 0.31556 D27 -0.62462 -0.00001 0.00000 -0.00041 -0.00041 -0.62503 D28 2.87120 -0.00001 0.00000 -0.00017 -0.00017 2.87103 D29 1.19504 0.00000 0.00000 -0.00016 -0.00016 1.19487 D30 -1.59232 0.00000 0.00000 0.00008 0.00008 -1.59224 D31 -1.19504 0.00000 0.00000 0.00016 0.00016 -1.19487 D32 1.59232 0.00000 0.00000 -0.00008 -0.00008 1.59224 D33 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D34 -0.31532 -0.00001 0.00000 -0.00024 -0.00024 -0.31556 D35 0.62462 0.00001 0.00000 0.00041 0.00041 0.62503 D36 -2.87120 0.00001 0.00000 0.00017 0.00017 -2.87103 D37 1.19504 0.00000 0.00000 -0.00016 -0.00016 1.19487 D38 -1.59232 0.00000 0.00000 0.00008 0.00008 -1.59224 D39 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D40 0.31532 0.00001 0.00000 0.00024 0.00024 0.31556 D41 -0.62462 -0.00001 0.00000 -0.00041 -0.00041 -0.62503 D42 2.87120 -0.00001 0.00000 -0.00017 -0.00017 2.87103 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.515465D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0206 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3892 -DE/DX = 0.0 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,10) 2.0206 -DE/DX = 0.0 ! ! R8 R(4,15) 1.3892 -DE/DX = 0.0 ! ! R9 R(7,8) 1.076 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0742 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3892 -DE/DX = 0.0 ! ! R12 R(10,11) 1.076 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0759 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8225 -DE/DX = 0.0 ! ! A2 A(2,1,7) 100.5658 -DE/DX = 0.0 ! ! A3 A(2,1,15) 119.009 -DE/DX = 0.0 ! ! A4 A(3,1,7) 96.4273 -DE/DX = 0.0 ! ! A5 A(3,1,15) 118.8812 -DE/DX = 0.0 ! ! A6 A(7,1,15) 101.8438 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.8225 -DE/DX = 0.0 ! ! A8 A(5,4,10) 100.5658 -DE/DX = 0.0 ! ! A9 A(5,4,15) 119.009 -DE/DX = 0.0 ! ! A10 A(6,4,10) 96.4273 -DE/DX = 0.0 ! ! A11 A(6,4,15) 118.8812 -DE/DX = 0.0 ! ! A12 A(10,4,15) 101.8438 -DE/DX = 0.0 ! ! A13 A(1,7,8) 100.5658 -DE/DX = 0.0 ! ! A14 A(1,7,9) 96.4273 -DE/DX = 0.0 ! ! A15 A(1,7,13) 101.8438 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.8225 -DE/DX = 0.0 ! ! A17 A(8,7,13) 119.009 -DE/DX = 0.0 ! ! A18 A(9,7,13) 118.8812 -DE/DX = 0.0 ! ! A19 A(4,10,11) 100.5658 -DE/DX = 0.0 ! ! A20 A(4,10,12) 96.4273 -DE/DX = 0.0 ! ! A21 A(4,10,13) 101.8438 -DE/DX = 0.0 ! ! A22 A(11,10,12) 113.8225 -DE/DX = 0.0 ! ! A23 A(11,10,13) 119.009 -DE/DX = 0.0 ! ! A24 A(12,10,13) 118.8812 -DE/DX = 0.0 ! ! A25 A(7,13,10) 120.5091 -DE/DX = 0.0 ! ! A26 A(7,13,14) 118.1896 -DE/DX = 0.0 ! ! A27 A(10,13,14) 118.1896 -DE/DX = 0.0 ! ! A28 A(1,15,4) 120.5091 -DE/DX = 0.0 ! ! A29 A(1,15,16) 118.1896 -DE/DX = 0.0 ! ! A30 A(4,15,16) 118.1896 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -59.2305 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 56.5219 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) 177.8707 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 56.5219 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 172.2742 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -66.377 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) 177.8707 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -66.377 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 54.9719 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -177.7705 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -18.0666 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 35.7882 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -164.5078 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -68.4705 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 91.2335 -DE/DX = 0.0 ! ! D16 D(5,4,10,11) 59.2305 -DE/DX = 0.0 ! ! D17 D(5,4,10,12) -56.5219 -DE/DX = 0.0 ! ! D18 D(5,4,10,13) -177.8707 -DE/DX = 0.0 ! ! D19 D(6,4,10,11) -56.5219 -DE/DX = 0.0 ! ! D20 D(6,4,10,12) -172.2742 -DE/DX = 0.0 ! ! D21 D(6,4,10,13) 66.377 -DE/DX = 0.0 ! ! D22 D(15,4,10,11) -177.8707 -DE/DX = 0.0 ! ! D23 D(15,4,10,12) 66.377 -DE/DX = 0.0 ! ! D24 D(15,4,10,13) -54.9719 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 177.7705 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) 18.0666 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -35.7882 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) 164.5078 -DE/DX = 0.0 ! ! D29 D(10,4,15,1) 68.4705 -DE/DX = 0.0 ! ! D30 D(10,4,15,16) -91.2335 -DE/DX = 0.0 ! ! D31 D(1,7,13,10) -68.4705 -DE/DX = 0.0 ! ! D32 D(1,7,13,14) 91.2335 -DE/DX = 0.0 ! ! D33 D(8,7,13,10) -177.7705 -DE/DX = 0.0 ! ! D34 D(8,7,13,14) -18.0666 -DE/DX = 0.0 ! ! D35 D(9,7,13,10) 35.7882 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -164.5078 -DE/DX = 0.0 ! ! D37 D(4,10,13,7) 68.4705 -DE/DX = 0.0 ! ! D38 D(4,10,13,14) -91.2335 -DE/DX = 0.0 ! ! D39 D(11,10,13,7) 177.7705 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 18.0666 -DE/DX = 0.0 ! ! D41 D(12,10,13,7) -35.7882 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 164.5078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RHF|3-21G*|C6H10|YC8512|22-Jan-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq|| Title Card Required||0,1|C,-1.1783270167,-0.999410069,-0.2972810036|H, -2.0883333023,-1.3669737665,0.1437861174|H,-1.2547945989,-0.8042197785 ,-1.3508640075|C,1.233111771,-0.9316714973,-0.295084508|H,2.161512563, -1.2475930595,0.1476572416|H,1.3004192061,-0.732442271,-1.348536506|C, -1.233111771,0.9316714973,0.295084508|H,-2.161512563,1.2475930595,-0.1 476572416|H,-1.3004192061,0.732442271,1.348536506|C,1.1783270167,0.999 410069,0.2972810036|H,2.0883333023,1.3669737665,-0.1437861174|H,1.2547 945989,0.8042197785,1.3508640075|C,-0.0397426885,1.4219453092,-0.22018 58601|H,-0.0509793384,1.8539096678,-1.2054467459|C,0.0397426885,-1.421 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 14:35:28 2016.