Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4684. 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 07-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\g) chair hf321 NEWNEW.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(calcfc,ts) freq hf/3-21g* geom=connectivity -------------------------------------------------- 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=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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; --------------------- g) chair hf321 NEWNEW --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97727 1.20605 -0.25695 H -1.30082 2.12592 0.1981 H -0.82263 1.27717 -1.3177 C -1.41242 0. 0.27802 H -1.80473 0. 1.2799 C -0.97727 -1.20605 -0.25695 H -0.82263 -1.27717 -1.3177 H -1.30082 -2.12592 0.1981 C 0.97727 -1.20605 0.25695 H 1.30082 -2.12592 -0.1981 H 0.82263 -1.27717 1.3177 C 1.41242 0. -0.27802 H 1.80473 0. -1.2799 C 0.97727 1.20605 0.25695 H 0.82263 1.27717 1.3177 H 1.30082 2.12592 -0.1981 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0761 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.021 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0761 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.021 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0761 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0761 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8424 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0178 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5599 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8662 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4229 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.83 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.214 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4791 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.214 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8662 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0178 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8301 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8424 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4229 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5599 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.5599 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.4229 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8301 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8424 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0178 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8662 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.214 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.4791 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.214 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.83 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4229 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5599 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8662 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0178 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8424 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0304 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.7986 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.5034 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.7283 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2571 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.5111 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 177.9172 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.5891 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -59.1815 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -66.3122 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 172.3597 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.5891 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 55.0158 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.3122 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.9172 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.7284 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7986 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.5111 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.5034 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0304 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2571 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -177.9172 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 66.3122 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -55.0158 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.5891 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -172.3597 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.3122 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 59.1815 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.5891 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.9172 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2571 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.5111 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0304 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7986 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.5034 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.7284 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.5111 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.7283 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7986 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2571 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.5034 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0304 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 -0.977268 1.206047 -0.256954 2 1 0 -1.300821 2.125924 0.198095 3 1 0 -0.822628 1.277174 -1.317698 4 6 0 -1.412424 0.000000 0.278017 5 1 0 -1.804726 0.000000 1.279895 6 6 0 -0.977267 -1.206047 -0.256953 7 1 0 -0.822628 -1.277174 -1.317698 8 1 0 -1.300821 -2.125924 0.198095 9 6 0 0.977268 -1.206047 0.256953 10 1 0 1.300821 -2.125924 -0.198095 11 1 0 0.822629 -1.277174 1.317698 12 6 0 1.412424 0.000000 -0.278017 13 1 0 1.804726 0.000000 -1.279895 14 6 0 0.977267 1.206047 0.256954 15 1 0 0.822628 1.277174 1.317698 16 1 0 1.300821 2.125924 -0.198095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076071 0.000000 3 H 1.074315 1.801853 0.000000 4 C 1.389282 2.130351 2.127285 0.000000 5 H 2.121589 2.437984 3.056662 1.075946 0.000000 6 C 2.412095 3.378430 2.704715 1.389282 2.121589 7 H 2.704715 3.755978 2.554348 2.127285 3.056662 8 H 3.378430 4.251848 3.755978 2.130351 2.437984 9 C 3.146825 4.036729 3.447541 2.676868 3.200070 10 H 4.036729 5.000371 4.164567 3.479645 4.043319 11 H 3.447541 4.164568 4.022049 2.776251 2.921574 12 C 2.676868 3.479645 2.776251 2.879052 3.574513 13 H 3.200070 4.043319 2.921574 3.574513 4.425005 14 C 2.020967 2.457503 2.392533 2.676868 3.200070 15 H 2.392533 2.546159 3.106797 2.776251 2.921574 16 H 2.457503 2.631635 2.546159 3.479645 4.043319 6 7 8 9 10 6 C 0.000000 7 H 1.074315 0.000000 8 H 1.076071 1.801853 0.000000 9 C 2.020967 2.392533 2.457503 0.000000 10 H 2.457503 2.546159 2.631635 1.076071 0.000000 11 H 2.392533 3.106797 2.546159 1.074315 1.801853 12 C 2.676868 2.776251 3.479645 1.389282 2.130351 13 H 3.200070 2.921574 4.043319 2.121589 2.437984 14 C 3.146825 3.447541 4.036729 2.412095 3.378430 15 H 3.447541 4.022049 4.164567 2.704715 3.755978 16 H 4.036729 4.164568 5.000371 3.378430 4.251848 11 12 13 14 15 11 H 0.000000 12 C 2.127285 0.000000 13 H 3.056662 1.075946 0.000000 14 C 2.704715 1.389282 2.121589 0.000000 15 H 2.554348 2.127285 3.056662 1.074315 0.000000 16 H 3.755978 2.130351 2.437984 1.076071 1.801853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010484 1.206047 2 1 0 -0.522366 1.207688 2.125924 3 1 0 1.065200 1.130662 1.277174 4 6 0 -0.628040 1.295299 0.000000 5 1 0 -1.696743 1.419941 0.000000 6 6 0 0.000000 1.010484 -1.206047 7 1 0 1.065200 1.130662 -1.277174 8 1 0 -0.522366 1.207688 -2.125924 9 6 0 0.000000 -1.010484 -1.206047 10 1 0 0.522366 -1.207688 -2.125924 11 1 0 -1.065200 -1.130662 -1.277174 12 6 0 0.628040 -1.295299 0.000000 13 1 0 1.696743 -1.419941 0.000000 14 6 0 0.000000 -1.010484 1.206047 15 1 0 -1.065200 -1.130662 1.277174 16 1 0 0.522366 -1.207688 2.125924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910234 4.0327181 2.4716832 Standard basis: 3-21G* (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7511493137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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 (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619322088 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.94D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 1.77D-03 1.80D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.28D-04 3.01D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.64D-06 3.00D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.59D-08 3.90D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.26D-10 3.23D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.19D-12 2.51D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.87D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 112 with 15 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10051 -1.03224 -0.95512 -0.87197 Alpha occ. eigenvalues -- -0.76452 -0.74764 -0.65471 -0.63081 -0.60679 Alpha occ. eigenvalues -- -0.57216 -0.52886 -0.50796 -0.50748 -0.50295 Alpha occ. eigenvalues -- -0.47907 -0.33693 -0.28109 Alpha virt. eigenvalues -- 0.14425 0.20663 0.28002 0.28802 0.30973 Alpha virt. eigenvalues -- 0.32773 0.33087 0.34098 0.37758 0.38017 Alpha virt. eigenvalues -- 0.38454 0.38829 0.41859 0.53037 0.53979 Alpha virt. eigenvalues -- 0.57317 0.57349 0.88017 0.88854 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97940 0.98265 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07487 1.09152 1.12146 1.14670 1.20020 Alpha virt. eigenvalues -- 1.26114 1.28946 1.29576 1.31544 1.33180 Alpha virt. eigenvalues -- 1.34287 1.38366 1.40620 1.41939 1.43372 Alpha virt. eigenvalues -- 1.45985 1.48905 1.61260 1.62772 1.67696 Alpha virt. eigenvalues -- 1.77723 1.95806 2.00054 2.28213 2.30830 Alpha virt. eigenvalues -- 2.75467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373006 0.387649 0.397118 0.438438 -0.042307 -0.112936 2 H 0.387649 0.471718 -0.024042 -0.044476 -0.002370 0.003385 3 H 0.397118 -0.024042 0.474344 -0.049763 0.002270 0.000558 4 C 0.438438 -0.044476 -0.049763 5.303916 0.407664 0.438438 5 H -0.042307 -0.002370 0.002270 0.407664 0.468580 -0.042307 6 C -0.112936 0.003385 0.000558 0.438438 -0.042307 5.373006 7 H 0.000558 -0.000041 0.001857 -0.049763 0.002270 0.397118 8 H 0.003385 -0.000062 -0.000041 -0.044476 -0.002370 0.387649 9 C -0.018445 0.000187 0.000461 -0.055773 0.000214 0.093271 10 H 0.000187 0.000000 -0.000011 0.001081 -0.000016 -0.010539 11 H 0.000461 -0.000011 -0.000005 -0.006393 0.000397 -0.020983 12 C -0.055773 0.001081 -0.006393 -0.052602 0.000010 -0.055773 13 H 0.000214 -0.000016 0.000397 0.000010 0.000004 0.000214 14 C 0.093271 -0.010539 -0.020983 -0.055773 0.000214 -0.018445 15 H -0.020983 -0.000561 0.000958 -0.006393 0.000397 0.000461 16 H -0.010539 -0.000293 -0.000561 0.001081 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000558 0.003385 -0.018445 0.000187 0.000461 -0.055773 2 H -0.000041 -0.000062 0.000187 0.000000 -0.000011 0.001081 3 H 0.001857 -0.000041 0.000461 -0.000011 -0.000005 -0.006393 4 C -0.049763 -0.044476 -0.055773 0.001081 -0.006393 -0.052602 5 H 0.002270 -0.002370 0.000214 -0.000016 0.000397 0.000010 6 C 0.397118 0.387649 0.093271 -0.010539 -0.020983 -0.055773 7 H 0.474344 -0.024042 -0.020983 -0.000561 0.000958 -0.006393 8 H -0.024042 0.471718 -0.010539 -0.000293 -0.000561 0.001081 9 C -0.020983 -0.010539 5.373006 0.387649 0.397118 0.438438 10 H -0.000561 -0.000293 0.387649 0.471718 -0.024042 -0.044476 11 H 0.000958 -0.000561 0.397118 -0.024042 0.474344 -0.049763 12 C -0.006393 0.001081 0.438438 -0.044476 -0.049763 5.303916 13 H 0.000397 -0.000016 -0.042307 -0.002370 0.002270 0.407664 14 C 0.000461 0.000187 -0.112936 0.003385 0.000558 0.438438 15 H -0.000005 -0.000011 0.000558 -0.000041 0.001857 -0.049763 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000041 -0.044476 13 14 15 16 1 C 0.000214 0.093271 -0.020983 -0.010539 2 H -0.000016 -0.010539 -0.000561 -0.000293 3 H 0.000397 -0.020983 0.000958 -0.000561 4 C 0.000010 -0.055773 -0.006393 0.001081 5 H 0.000004 0.000214 0.000397 -0.000016 6 C 0.000214 -0.018445 0.000461 0.000187 7 H 0.000397 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042307 -0.112936 0.000558 0.003385 10 H -0.002370 0.003385 -0.000041 -0.000062 11 H 0.002270 0.000558 0.001857 -0.000041 12 C 0.407664 0.438438 -0.049763 -0.044476 13 H 0.468580 -0.042307 0.002270 -0.002370 14 C -0.042307 5.373006 0.397118 0.387649 15 H 0.002270 0.397118 0.474344 -0.024042 16 H -0.002370 0.387649 -0.024042 0.471718 Mulliken charges: 1 1 C -0.433303 2 H 0.218393 3 H 0.223836 4 C -0.225216 5 H 0.207365 6 C -0.433303 7 H 0.223836 8 H 0.218393 9 C -0.433303 10 H 0.218393 11 H 0.223836 12 C -0.225216 13 H 0.207365 14 C -0.433303 15 H 0.223836 16 H 0.218393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008925 4 C -0.017850 6 C 0.008925 9 C 0.008925 12 C -0.017850 14 C 0.008925 APT charges: 1 1 C -0.979990 2 H 0.531939 3 H 0.401265 4 C -0.374230 5 H 0.467803 6 C -0.979990 7 H 0.401265 8 H 0.531939 9 C -0.979990 10 H 0.531939 11 H 0.401265 12 C -0.374230 13 H 0.467803 14 C -0.979990 15 H 0.401265 16 H 0.531939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046786 4 C 0.093573 6 C -0.046786 9 C -0.046786 12 C 0.093573 14 C -0.046786 Electronic spatial extent (au): = 569.9040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3622 YY= -44.8866 ZZ= -35.6448 XY= 0.0783 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6023 YY= -5.9221 ZZ= 3.3198 XY= 0.0783 XZ= 0.0000 YZ= 0.0000 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= -100.7593 YYYY= -393.4385 ZZZZ= -308.1487 XXXY= 29.5325 XXXZ= 0.0000 YYYX= 34.8509 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9826 XXZZ= -69.6090 YYZZ= -110.7089 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9791 N-N= 2.317511493137D+02 E-N=-1.001842137226D+03 KE= 2.312248427366D+02 Symmetry AG KE= 7.470485998751D+01 Symmetry BG KE= 3.950872428552D+01 Symmetry AU KE= 4.131884005816D+01 Symmetry BU KE= 7.569241840543D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.687 -10.859 59.047 0.000 0.000 69.206 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 0.000035943 0.000007464 0.000073962 2 1 0.000011483 -0.000052557 -0.000050334 3 1 -0.000036198 0.000030447 0.000069125 4 6 -0.000095490 0.000000000 -0.000102183 5 1 0.000067143 0.000000000 -0.000068639 6 6 0.000035943 -0.000007464 0.000073962 7 1 -0.000036198 -0.000030447 0.000069125 8 1 0.000011483 0.000052557 -0.000050334 9 6 -0.000035943 -0.000007464 -0.000073962 10 1 -0.000011483 0.000052557 0.000050334 11 1 0.000036198 -0.000030447 -0.000069125 12 6 0.000095490 0.000000000 0.000102183 13 1 -0.000067143 0.000000000 0.000068639 14 6 -0.000035943 0.000007464 -0.000073962 15 1 0.000036198 0.000030447 -0.000069125 16 1 -0.000011483 -0.000052557 0.000050334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102183 RMS 0.000052955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088395 RMS 0.000030491 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 --- -0.07450 0.00547 0.01090 0.01453 0.01662 Eigenvalues --- 0.02070 0.02904 0.03079 0.04508 0.04660 Eigenvalues --- 0.04987 0.05226 0.06161 0.06299 0.06418 Eigenvalues --- 0.06662 0.06711 0.06840 0.07160 0.08315 Eigenvalues --- 0.08359 0.08698 0.10405 0.12710 0.13928 Eigenvalues --- 0.16243 0.17249 0.18093 0.36640 0.38814 Eigenvalues --- 0.38907 0.39043 0.39116 0.39240 0.39243 Eigenvalues --- 0.39623 0.39700 0.39805 0.39805 0.47157 Eigenvalues --- 0.51463 0.54400 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R3 R12 1 0.55168 -0.55168 0.14749 0.14749 -0.14749 R6 D39 D2 D34 D17 1 -0.14749 -0.11269 -0.11269 -0.11269 -0.11269 RFO step: Lambda0=0.000000000D+00 Lambda=-7.79133956D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044039 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.54D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 R2 2.03016 -0.00007 0.00000 -0.00014 -0.00014 2.03002 R3 2.62536 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R4 3.81907 0.00000 0.00000 -0.00101 -0.00101 3.81806 R5 2.03324 -0.00009 0.00000 -0.00018 -0.00018 2.03306 R6 2.62536 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R7 2.03016 -0.00007 0.00000 -0.00014 -0.00014 2.03002 R8 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 R9 3.81907 0.00000 0.00000 -0.00101 -0.00101 3.81806 R10 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 R11 2.03016 -0.00007 0.00000 -0.00014 -0.00014 2.03002 R12 2.62536 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R13 2.03324 -0.00009 0.00000 -0.00018 -0.00018 2.03306 R14 2.62536 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R15 2.03016 -0.00007 0.00000 -0.00014 -0.00014 2.03002 R16 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 A1 1.98692 -0.00002 0.00000 -0.00041 -0.00041 1.98651 A2 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A3 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A4 2.07461 -0.00001 0.00000 0.00014 0.00014 2.07474 A5 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A6 1.77727 0.00000 0.00000 0.00035 0.00035 1.77762 A7 2.06322 -0.00002 0.00000 -0.00040 -0.00040 2.06283 A8 2.10276 0.00003 0.00000 0.00038 0.00038 2.10314 A9 2.06322 -0.00002 0.00000 -0.00040 -0.00040 2.06283 A10 2.07461 -0.00001 0.00000 0.00014 0.00014 2.07474 A11 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A12 1.77727 0.00000 0.00000 0.00035 0.00035 1.77762 A13 1.98692 -0.00002 0.00000 -0.00041 -0.00041 1.98651 A14 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A15 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A16 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A17 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A18 1.77727 0.00000 0.00000 0.00035 0.00035 1.77762 A19 1.98692 -0.00002 0.00000 -0.00041 -0.00041 1.98651 A20 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A21 2.07461 -0.00001 0.00000 0.00014 0.00014 2.07474 A22 2.06322 -0.00002 0.00000 -0.00040 -0.00040 2.06283 A23 2.10276 0.00003 0.00000 0.00038 0.00038 2.10314 A24 2.06322 -0.00002 0.00000 -0.00040 -0.00040 2.06283 A25 1.77727 0.00000 0.00000 0.00035 0.00035 1.77762 A26 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A27 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A28 2.07461 -0.00001 0.00000 0.00014 0.00014 2.07474 A29 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A30 1.98692 -0.00002 0.00000 -0.00041 -0.00041 1.98651 D1 -0.31469 -0.00003 0.00000 -0.00088 -0.00088 -0.31557 D2 -3.10317 0.00000 0.00000 0.00049 0.00049 -3.10268 D3 -2.87113 0.00000 0.00000 0.00009 0.00009 -2.87104 D4 0.62358 0.00003 0.00000 0.00145 0.00145 0.62503 D5 1.59274 -0.00001 0.00000 -0.00049 -0.00049 1.59224 D6 -1.19574 0.00002 0.00000 0.00087 0.00087 -1.19488 D7 3.10524 -0.00001 0.00000 -0.00071 -0.00071 3.10454 D8 0.98767 0.00000 0.00000 -0.00102 -0.00102 0.98664 D9 -1.03291 0.00001 0.00000 -0.00070 -0.00070 -1.03362 D10 -1.15737 -0.00003 0.00000 -0.00103 -0.00103 -1.15839 D11 3.00824 -0.00002 0.00000 -0.00135 -0.00135 3.00690 D12 0.98767 0.00000 0.00000 -0.00102 -0.00102 0.98664 D13 0.96021 -0.00003 0.00000 -0.00071 -0.00071 0.95950 D14 -1.15737 -0.00003 0.00000 -0.00103 -0.00103 -1.15839 D15 3.10524 -0.00001 0.00000 -0.00071 -0.00071 3.10454 D16 -0.62358 -0.00003 0.00000 -0.00145 -0.00145 -0.62503 D17 3.10317 0.00000 0.00000 -0.00049 -0.00049 3.10268 D18 1.19574 -0.00002 0.00000 -0.00087 -0.00087 1.19488 D19 2.87113 0.00000 0.00000 -0.00009 -0.00009 2.87104 D20 0.31469 0.00003 0.00000 0.00088 0.00088 0.31557 D21 -1.59274 0.00001 0.00000 0.00049 0.00049 -1.59224 D22 -3.10524 0.00001 0.00000 0.00071 0.00071 -3.10454 D23 1.15737 0.00003 0.00000 0.00103 0.00103 1.15839 D24 -0.96021 0.00003 0.00000 0.00071 0.00071 -0.95950 D25 -0.98767 0.00000 0.00000 0.00102 0.00102 -0.98664 D26 -3.00824 0.00002 0.00000 0.00135 0.00135 -3.00690 D27 1.15737 0.00003 0.00000 0.00103 0.00103 1.15839 D28 1.03291 -0.00001 0.00000 0.00070 0.00070 1.03362 D29 -0.98767 0.00000 0.00000 0.00102 0.00102 -0.98664 D30 -3.10524 0.00001 0.00000 0.00071 0.00071 -3.10454 D31 -1.59274 0.00001 0.00000 0.00049 0.00049 -1.59224 D32 1.19574 -0.00002 0.00000 -0.00087 -0.00087 1.19488 D33 0.31469 0.00003 0.00000 0.00088 0.00088 0.31557 D34 3.10317 0.00000 0.00000 -0.00049 -0.00049 3.10268 D35 2.87113 0.00000 0.00000 -0.00009 -0.00009 2.87104 D36 -0.62358 -0.00003 0.00000 -0.00145 -0.00145 -0.62503 D37 -1.19574 0.00002 0.00000 0.00087 0.00087 -1.19488 D38 0.62358 0.00003 0.00000 0.00145 0.00145 0.62503 D39 -3.10317 0.00000 0.00000 0.00049 0.00049 -3.10268 D40 1.59274 -0.00001 0.00000 -0.00049 -0.00049 1.59224 D41 -2.87113 0.00000 0.00000 0.00009 0.00009 -2.87104 D42 -0.31469 -0.00003 0.00000 -0.00088 -0.00088 -0.31557 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-3.895670D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0761 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0743 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.021 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.0761 -DE/DX = -0.0001 ! ! R9 R(6,9) 2.021 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0761 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.0743 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.0761 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.8424 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0178 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5599 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8662 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4229 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.83 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.214 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4791 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.214 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8662 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0178 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.83 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8424 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4229 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5599 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5599 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.4229 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.83 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8424 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0178 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8662 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.214 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.4791 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.214 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.83 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4229 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5599 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8662 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0178 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0304 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.7986 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.5034 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.7283 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2571 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.5111 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 177.9172 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5891 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -59.1815 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -66.3122 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 172.3597 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5891 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 55.0158 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.3122 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.9172 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.7283 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7986 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.5111 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.5034 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0304 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2571 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -177.9172 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 66.3122 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -55.0158 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.5891 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -172.3597 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.3122 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 59.1815 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5891 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.9172 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2571 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.5111 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0304 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7986 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.5034 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.7283 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.5111 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.7283 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7986 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2571 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.5034 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977268 1.206047 -0.256954 2 1 0 -1.300821 2.125924 0.198095 3 1 0 -0.822628 1.277174 -1.317698 4 6 0 -1.412424 0.000000 0.278017 5 1 0 -1.804726 0.000000 1.279895 6 6 0 -0.977268 -1.206047 -0.256954 7 1 0 -0.822628 -1.277174 -1.317698 8 1 0 -1.300821 -2.125924 0.198095 9 6 0 0.977268 -1.206047 0.256954 10 1 0 1.300821 -2.125924 -0.198095 11 1 0 0.822628 -1.277174 1.317698 12 6 0 1.412424 0.000000 -0.278017 13 1 0 1.804726 0.000000 -1.279895 14 6 0 0.977268 1.206047 0.256954 15 1 0 0.822628 1.277174 1.317698 16 1 0 1.300821 2.125924 -0.198095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076071 0.000000 3 H 1.074315 1.801853 0.000000 4 C 1.389282 2.130351 2.127285 0.000000 5 H 2.121589 2.437984 3.056662 1.075946 0.000000 6 C 2.412095 3.378430 2.704714 1.389282 2.121589 7 H 2.704714 3.755978 2.554348 2.127285 3.056662 8 H 3.378430 4.251848 3.755978 2.130351 2.437984 9 C 3.146825 4.036729 3.447541 2.676868 3.200070 10 H 4.036729 5.000371 4.164567 3.479645 4.043319 11 H 3.447541 4.164567 4.022049 2.776251 2.921574 12 C 2.676868 3.479645 2.776251 2.879052 3.574513 13 H 3.200070 4.043319 2.921574 3.574513 4.425005 14 C 2.020967 2.457503 2.392533 2.676868 3.200070 15 H 2.392533 2.546159 3.106797 2.776251 2.921574 16 H 2.457503 2.631635 2.546159 3.479645 4.043319 6 7 8 9 10 6 C 0.000000 7 H 1.074315 0.000000 8 H 1.076071 1.801853 0.000000 9 C 2.020967 2.392533 2.457503 0.000000 10 H 2.457503 2.546159 2.631635 1.076071 0.000000 11 H 2.392533 3.106797 2.546159 1.074315 1.801853 12 C 2.676868 2.776251 3.479645 1.389282 2.130351 13 H 3.200070 2.921574 4.043319 2.121589 2.437984 14 C 3.146825 3.447541 4.036729 2.412095 3.378430 15 H 3.447541 4.022049 4.164567 2.704714 3.755978 16 H 4.036729 4.164567 5.000371 3.378430 4.251848 11 12 13 14 15 11 H 0.000000 12 C 2.127285 0.000000 13 H 3.056662 1.075946 0.000000 14 C 2.704714 1.389282 2.121589 0.000000 15 H 2.554348 2.127285 3.056662 1.074315 0.000000 16 H 3.755978 2.130351 2.437984 1.076071 1.801853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010484 1.206047 2 1 0 -0.522366 1.207688 2.125924 3 1 0 1.065200 1.130662 1.277174 4 6 0 -0.628040 1.295299 0.000000 5 1 0 -1.696743 1.419941 0.000000 6 6 0 0.000000 1.010484 -1.206047 7 1 0 1.065200 1.130662 -1.277174 8 1 0 -0.522366 1.207688 -2.125924 9 6 0 0.000000 -1.010484 -1.206047 10 1 0 0.522366 -1.207688 -2.125924 11 1 0 -1.065200 -1.130662 -1.277174 12 6 0 0.628040 -1.295299 0.000000 13 1 0 1.696743 -1.419941 0.000000 14 6 0 0.000000 -1.010484 1.206047 15 1 0 -1.065200 -1.130662 1.277174 16 1 0 0.522366 -1.207688 2.125924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910234 4.0327181 2.4716832 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G*|C6H10|MYH11|07-Nov-201 4|0||# opt=(calcfc,ts) freq hf/3-21g* geom=connectivity||g) chair hf32 1 NEWNEW||0,1|C,-0.97726756,1.20604735,-0.25695355|H,-1.3008208,2.1259 2387,0.19809507|H,-0.82262845,1.2771738,-1.31769839|C,-1.41242406,-0.0 000000327,0.27801702|H,-1.80472599,-0.0000000416,1.27989522|C,-0.97726 75053,-1.2060473956,-0.25695355|H,-0.8226283921,-1.2771738386,-1.31769 839|H,-1.3008207035,-2.1259239303,0.19809507|C,0.9772675574,-1.2060473 513,0.2569535513|H,1.3008207974,-2.1259238713,-0.1980950687|H,0.822628 4474,-1.2771738013,1.3176983913|C,1.4124240574,0.0000000314,-0.2780170 187|H,1.8047259874,0.0000000403,-1.2798952187|C,0.9772675027,1.2060473 943,0.2569535513|H,0.8226283894,1.2771738373,1.3176983913|H,1.30082070 09,2.125923929,-0.1980950687||Version=EM64W-G09RevD.01|State=1-AG|HF=- 231.6193221|RMSD=5.516e-009|RMSF=5.295e-005|Dipole=0.,0.,0.|Polar=0.,0 .,0.,0.,0.,0.|Quadrupole=-4.021766,2.4681612,1.5536048,-0.0000001,-1.5 079075,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 06:53:14 2014. 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: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\g) chair hf321 NEWNEW.chk" --------------------- g) chair hf321 NEWNEW --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.97726756,1.20604735,-0.25695355 H,0,-1.3008208,2.12592387,0.19809507 H,0,-0.82262845,1.2771738,-1.31769839 C,0,-1.41242406,-0.0000000327,0.27801702 H,0,-1.80472599,-0.0000000416,1.27989522 C,0,-0.9772675053,-1.2060473956,-0.25695355 H,0,-0.8226283921,-1.2771738386,-1.31769839 H,0,-1.3008207035,-2.1259239303,0.19809507 C,0,0.9772675574,-1.2060473513,0.2569535513 H,0,1.3008207974,-2.1259238713,-0.1980950687 H,0,0.8226284474,-1.2771738013,1.3176983913 C,0,1.4124240574,0.0000000314,-0.2780170187 H,0,1.8047259874,0.0000000403,-1.2798952187 C,0,0.9772675027,1.2060473943,0.2569535513 H,0,0.8226283894,1.2771738373,1.3176983913 H,0,1.3008207009,2.125923929,-0.1980950687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0761 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.021 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0761 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.021 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0761 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0761 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8424 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0178 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5599 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8662 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4229 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.83 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.214 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4791 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.214 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8662 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0178 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.83 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8424 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4229 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5599 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.5599 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.4229 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.83 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8424 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0178 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8662 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.214 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.4791 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.214 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.83 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4229 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5599 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8662 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0178 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8424 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0304 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.7986 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.5034 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.7283 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2571 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.5111 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 177.9172 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.5891 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -59.1815 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -66.3122 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 172.3597 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.5891 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 55.0158 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.3122 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.9172 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.7283 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7986 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.5111 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.5034 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0304 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2571 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -177.9172 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 66.3122 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -55.0158 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.5891 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -172.3597 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.3122 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 59.1815 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.5891 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.9172 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2571 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.5111 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0304 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7986 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.5034 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.7283 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.5111 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.7283 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7986 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2571 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.5034 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0304 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977268 1.206047 -0.256954 2 1 0 -1.300821 2.125924 0.198095 3 1 0 -0.822628 1.277174 -1.317698 4 6 0 -1.412424 0.000000 0.278017 5 1 0 -1.804726 0.000000 1.279895 6 6 0 -0.977268 -1.206047 -0.256954 7 1 0 -0.822628 -1.277174 -1.317698 8 1 0 -1.300821 -2.125924 0.198095 9 6 0 0.977268 -1.206047 0.256954 10 1 0 1.300821 -2.125924 -0.198095 11 1 0 0.822628 -1.277174 1.317698 12 6 0 1.412424 0.000000 -0.278017 13 1 0 1.804726 0.000000 -1.279895 14 6 0 0.977268 1.206047 0.256954 15 1 0 0.822628 1.277174 1.317698 16 1 0 1.300821 2.125924 -0.198095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076071 0.000000 3 H 1.074315 1.801853 0.000000 4 C 1.389282 2.130351 2.127285 0.000000 5 H 2.121589 2.437984 3.056662 1.075946 0.000000 6 C 2.412095 3.378430 2.704714 1.389282 2.121589 7 H 2.704714 3.755978 2.554348 2.127285 3.056662 8 H 3.378430 4.251848 3.755978 2.130351 2.437984 9 C 3.146825 4.036729 3.447541 2.676868 3.200070 10 H 4.036729 5.000371 4.164567 3.479645 4.043319 11 H 3.447541 4.164567 4.022049 2.776251 2.921574 12 C 2.676868 3.479645 2.776251 2.879052 3.574513 13 H 3.200070 4.043319 2.921574 3.574513 4.425005 14 C 2.020967 2.457503 2.392533 2.676868 3.200070 15 H 2.392533 2.546159 3.106797 2.776251 2.921574 16 H 2.457503 2.631635 2.546159 3.479645 4.043319 6 7 8 9 10 6 C 0.000000 7 H 1.074315 0.000000 8 H 1.076071 1.801853 0.000000 9 C 2.020967 2.392533 2.457503 0.000000 10 H 2.457503 2.546159 2.631635 1.076071 0.000000 11 H 2.392533 3.106797 2.546159 1.074315 1.801853 12 C 2.676868 2.776251 3.479645 1.389282 2.130351 13 H 3.200070 2.921574 4.043319 2.121589 2.437984 14 C 3.146825 3.447541 4.036729 2.412095 3.378430 15 H 3.447541 4.022049 4.164567 2.704714 3.755978 16 H 4.036729 4.164567 5.000371 3.378430 4.251848 11 12 13 14 15 11 H 0.000000 12 C 2.127285 0.000000 13 H 3.056662 1.075946 0.000000 14 C 2.704714 1.389282 2.121589 0.000000 15 H 2.554348 2.127285 3.056662 1.074315 0.000000 16 H 3.755978 2.130351 2.437984 1.076071 1.801853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010484 1.206047 2 1 0 -0.522366 1.207688 2.125924 3 1 0 1.065200 1.130662 1.277174 4 6 0 -0.628040 1.295299 0.000000 5 1 0 -1.696743 1.419941 0.000000 6 6 0 0.000000 1.010484 -1.206047 7 1 0 1.065200 1.130662 -1.277174 8 1 0 -0.522366 1.207688 -2.125924 9 6 0 0.000000 -1.010484 -1.206047 10 1 0 0.522366 -1.207688 -2.125924 11 1 0 -1.065200 -1.130662 -1.277174 12 6 0 0.628040 -1.295299 0.000000 13 1 0 1.696743 -1.419941 0.000000 14 6 0 0.000000 -1.010484 1.206047 15 1 0 -1.065200 -1.130662 1.277174 16 1 0 0.522366 -1.207688 2.125924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910234 4.0327181 2.4716832 Standard basis: 3-21G* (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7511493137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\g) chair hf321 NEWNEW.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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619322088 A.U. after 1 cycles NFock= 1 Conv=0.60D-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=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.39D+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 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 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= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.74D-12 6.80D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.10D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+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=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.94D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 1.77D-03 1.80D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.28D-04 3.01D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.64D-06 3.00D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.59D-08 3.90D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.26D-10 3.23D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.19D-12 2.51D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.87D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 Solved reduced A of dimension 112 with 15 vectors. Isotropic polarizability for W= 0.000000 61.63 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10051 -1.03224 -0.95512 -0.87197 Alpha occ. eigenvalues -- -0.76452 -0.74764 -0.65471 -0.63081 -0.60679 Alpha occ. eigenvalues -- -0.57216 -0.52886 -0.50796 -0.50748 -0.50295 Alpha occ. eigenvalues -- -0.47907 -0.33693 -0.28109 Alpha virt. eigenvalues -- 0.14425 0.20663 0.28002 0.28802 0.30973 Alpha virt. eigenvalues -- 0.32773 0.33087 0.34098 0.37758 0.38017 Alpha virt. eigenvalues -- 0.38454 0.38829 0.41859 0.53037 0.53979 Alpha virt. eigenvalues -- 0.57317 0.57349 0.88017 0.88854 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97940 0.98265 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07487 1.09152 1.12146 1.14670 1.20020 Alpha virt. eigenvalues -- 1.26114 1.28946 1.29576 1.31544 1.33180 Alpha virt. eigenvalues -- 1.34287 1.38366 1.40620 1.41939 1.43372 Alpha virt. eigenvalues -- 1.45985 1.48905 1.61260 1.62772 1.67696 Alpha virt. eigenvalues -- 1.77723 1.95806 2.00054 2.28213 2.30830 Alpha virt. eigenvalues -- 2.75467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373006 0.387649 0.397118 0.438438 -0.042307 -0.112936 2 H 0.387649 0.471718 -0.024042 -0.044476 -0.002370 0.003385 3 H 0.397118 -0.024042 0.474344 -0.049763 0.002270 0.000558 4 C 0.438438 -0.044476 -0.049763 5.303916 0.407664 0.438438 5 H -0.042307 -0.002370 0.002270 0.407664 0.468580 -0.042307 6 C -0.112936 0.003385 0.000558 0.438438 -0.042307 5.373006 7 H 0.000558 -0.000041 0.001857 -0.049763 0.002270 0.397118 8 H 0.003385 -0.000062 -0.000041 -0.044476 -0.002370 0.387649 9 C -0.018445 0.000187 0.000461 -0.055773 0.000214 0.093271 10 H 0.000187 0.000000 -0.000011 0.001081 -0.000016 -0.010539 11 H 0.000461 -0.000011 -0.000005 -0.006393 0.000397 -0.020983 12 C -0.055773 0.001081 -0.006393 -0.052602 0.000010 -0.055773 13 H 0.000214 -0.000016 0.000397 0.000010 0.000004 0.000214 14 C 0.093271 -0.010539 -0.020983 -0.055773 0.000214 -0.018445 15 H -0.020983 -0.000561 0.000958 -0.006393 0.000397 0.000461 16 H -0.010539 -0.000293 -0.000561 0.001081 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000558 0.003385 -0.018445 0.000187 0.000461 -0.055773 2 H -0.000041 -0.000062 0.000187 0.000000 -0.000011 0.001081 3 H 0.001857 -0.000041 0.000461 -0.000011 -0.000005 -0.006393 4 C -0.049763 -0.044476 -0.055773 0.001081 -0.006393 -0.052602 5 H 0.002270 -0.002370 0.000214 -0.000016 0.000397 0.000010 6 C 0.397118 0.387649 0.093271 -0.010539 -0.020983 -0.055773 7 H 0.474344 -0.024042 -0.020983 -0.000561 0.000958 -0.006393 8 H -0.024042 0.471718 -0.010539 -0.000293 -0.000561 0.001081 9 C -0.020983 -0.010539 5.373006 0.387649 0.397118 0.438438 10 H -0.000561 -0.000293 0.387649 0.471718 -0.024042 -0.044476 11 H 0.000958 -0.000561 0.397118 -0.024042 0.474344 -0.049763 12 C -0.006393 0.001081 0.438438 -0.044476 -0.049763 5.303916 13 H 0.000397 -0.000016 -0.042307 -0.002370 0.002270 0.407664 14 C 0.000461 0.000187 -0.112936 0.003385 0.000558 0.438438 15 H -0.000005 -0.000011 0.000558 -0.000041 0.001857 -0.049763 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000041 -0.044476 13 14 15 16 1 C 0.000214 0.093271 -0.020983 -0.010539 2 H -0.000016 -0.010539 -0.000561 -0.000293 3 H 0.000397 -0.020983 0.000958 -0.000561 4 C 0.000010 -0.055773 -0.006393 0.001081 5 H 0.000004 0.000214 0.000397 -0.000016 6 C 0.000214 -0.018445 0.000461 0.000187 7 H 0.000397 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042307 -0.112936 0.000558 0.003385 10 H -0.002370 0.003385 -0.000041 -0.000062 11 H 0.002270 0.000558 0.001857 -0.000041 12 C 0.407664 0.438438 -0.049763 -0.044476 13 H 0.468580 -0.042307 0.002270 -0.002370 14 C -0.042307 5.373006 0.397118 0.387649 15 H 0.002270 0.397118 0.474344 -0.024042 16 H -0.002370 0.387649 -0.024042 0.471718 Mulliken charges: 1 1 C -0.433303 2 H 0.218393 3 H 0.223836 4 C -0.225216 5 H 0.207365 6 C -0.433303 7 H 0.223836 8 H 0.218393 9 C -0.433303 10 H 0.218393 11 H 0.223836 12 C -0.225216 13 H 0.207365 14 C -0.433303 15 H 0.223836 16 H 0.218393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008925 4 C -0.017850 6 C 0.008925 9 C 0.008925 12 C -0.017850 14 C 0.008925 APT charges: 1 1 C 0.084030 2 H 0.018026 3 H -0.009694 4 C -0.212192 5 H 0.027468 6 C 0.084030 7 H -0.009694 8 H 0.018026 9 C 0.084030 10 H 0.018026 11 H -0.009694 12 C -0.212192 13 H 0.027468 14 C 0.084030 15 H -0.009694 16 H 0.018026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092362 4 C -0.184723 6 C 0.092362 9 C 0.092362 12 C -0.184723 14 C 0.092362 Electronic spatial extent (au): = 569.9040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3622 YY= -44.8866 ZZ= -35.6448 XY= 0.0783 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6023 YY= -5.9221 ZZ= 3.3198 XY= 0.0783 XZ= 0.0000 YZ= 0.0000 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= -100.7593 YYYY= -393.4385 ZZZZ= -308.1487 XXXY= 29.5325 XXXZ= 0.0000 YYYX= 34.8509 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9826 XXZZ= -69.6090 YYZZ= -110.7089 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9791 N-N= 2.317511493137D+02 E-N=-1.001842137292D+03 KE= 2.312248427665D+02 Symmetry AG KE= 7.470485999229D+01 Symmetry BG KE= 3.950872429379D+01 Symmetry AU KE= 4.131884006837D+01 Symmetry BU KE= 7.569241841203D+01 Exact polarizability: 53.556 -8.582 60.377 0.000 0.000 70.950 Approx polarizability: 50.687 -10.859 59.047 0.000 0.000 69.206 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 --- -817.9682 -0.0073 -0.0003 0.0003 3.8456 9.2422 Low frequencies --- 11.3922 210.0453 395.8474 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0165409 7.4573263 2.5540658 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000341 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 -- -817.9682 210.0453 395.8474 Red. masses -- 9.8898 2.2204 6.7649 Frc consts -- 3.8986 0.0577 0.6245 IR Inten -- 5.8214 1.5820 0.0000 Raman Activ -- 0.0000 0.0000 17.0123 Depolar (P) -- 0.7042 0.7367 0.3817 Depolar (U) -- 0.8264 0.8484 0.5525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.43 -0.07 0.16 0.00 -0.03 -0.04 0.33 0.00 2 1 -0.04 -0.01 0.02 0.32 0.07 0.05 -0.05 0.24 0.01 3 1 0.00 -0.21 -0.05 0.18 -0.12 -0.20 -0.03 0.15 -0.02 4 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.04 0.19 0.00 5 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.03 0.26 0.00 6 6 0.05 -0.43 -0.07 -0.16 0.00 -0.03 -0.04 0.33 0.00 7 1 0.00 0.21 -0.05 -0.18 0.12 -0.20 -0.03 0.15 0.02 8 1 0.04 0.01 0.02 -0.32 -0.07 0.05 -0.05 0.24 -0.01 9 6 -0.05 0.43 -0.07 0.16 0.00 -0.03 0.04 -0.33 0.00 10 1 -0.04 -0.01 0.02 0.32 0.07 0.05 0.05 -0.24 -0.01 11 1 0.00 -0.21 -0.05 0.18 -0.12 -0.20 0.03 -0.15 0.02 12 6 0.00 0.00 0.13 0.00 0.00 0.06 0.04 -0.19 0.00 13 1 0.00 0.00 0.05 0.00 0.00 0.21 0.03 -0.26 0.00 14 6 0.05 -0.43 -0.07 -0.16 0.00 -0.03 0.04 -0.33 0.00 15 1 0.00 0.21 -0.05 -0.18 0.12 -0.20 0.03 -0.15 -0.02 16 1 0.04 0.01 0.02 -0.32 -0.07 0.05 0.05 -0.24 0.01 4 5 6 BG BU AG Frequencies -- 419.1303 422.5869 497.6482 Red. masses -- 4.3767 1.9990 1.8048 Frc consts -- 0.4530 0.2103 0.2633 IR Inten -- 0.0000 6.3751 0.0000 Raman Activ -- 17.2497 0.0000 3.8903 Depolar (P) -- 0.7500 0.7500 0.5431 Depolar (U) -- 0.8571 0.8571 0.7039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.20 0.17 -0.05 -0.06 0.05 0.06 0.02 -0.09 2 1 -0.09 0.14 0.14 -0.16 -0.02 -0.02 0.29 0.02 0.03 3 1 -0.02 0.26 0.23 -0.04 -0.20 0.24 0.08 0.00 -0.36 4 6 0.00 0.00 0.12 0.11 0.12 0.00 -0.11 -0.03 0.00 5 1 0.00 0.00 0.11 0.15 0.42 0.00 -0.12 -0.13 0.00 6 6 0.01 -0.20 0.17 -0.05 -0.06 -0.05 0.06 0.02 0.09 7 1 0.02 -0.26 0.23 -0.04 -0.20 -0.24 0.08 0.00 0.36 8 1 0.09 -0.14 0.14 -0.16 -0.02 0.02 0.29 0.02 -0.03 9 6 0.01 -0.20 -0.17 -0.05 -0.06 0.05 -0.06 -0.02 0.09 10 1 0.09 -0.14 -0.14 -0.16 -0.02 -0.02 -0.29 -0.02 -0.03 11 1 0.02 -0.26 -0.23 -0.04 -0.20 0.24 -0.08 0.00 0.36 12 6 0.00 0.00 -0.12 0.11 0.12 0.00 0.11 0.03 0.00 13 1 0.00 0.00 -0.11 0.15 0.42 0.00 0.12 0.13 0.00 14 6 -0.01 0.20 -0.17 -0.05 -0.06 -0.05 -0.06 -0.02 -0.09 15 1 -0.02 0.26 -0.23 -0.04 -0.20 -0.24 -0.08 0.00 -0.36 16 1 -0.09 0.14 -0.14 -0.16 -0.02 0.02 -0.29 -0.02 0.03 7 8 9 BU AG BU Frequencies -- 528.5932 574.9591 876.5629 Red. masses -- 1.5791 2.6402 1.6009 Frc consts -- 0.2600 0.5142 0.7247 IR Inten -- 1.2991 0.0000 171.2263 Raman Activ -- 0.0000 36.1611 0.0000 Depolar (P) -- 0.0000 0.7494 0.7500 Depolar (U) -- 0.0000 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.07 -0.07 -0.08 -0.05 -0.02 0.04 0.02 2 1 0.23 0.06 0.03 0.03 -0.05 0.01 0.02 0.38 -0.03 3 1 0.04 -0.18 -0.27 -0.06 -0.13 -0.11 0.01 -0.15 -0.03 4 6 -0.07 0.08 0.00 -0.07 0.21 0.00 0.02 -0.15 0.00 5 1 -0.03 0.36 0.00 -0.02 0.59 0.00 0.09 0.36 0.00 6 6 0.01 -0.05 0.07 -0.07 -0.08 0.05 -0.02 0.04 -0.02 7 1 0.04 -0.18 0.27 -0.06 -0.13 0.11 0.01 -0.15 0.03 8 1 0.23 0.06 -0.03 0.03 -0.05 -0.01 0.02 0.38 0.03 9 6 0.01 -0.05 -0.07 0.07 0.08 0.05 -0.02 0.04 0.02 10 1 0.23 0.06 0.03 -0.03 0.05 -0.01 0.02 0.38 -0.03 11 1 0.04 -0.18 -0.27 0.06 0.13 0.11 0.01 -0.15 -0.03 12 6 -0.07 0.08 0.00 0.07 -0.21 0.00 0.02 -0.15 0.00 13 1 -0.03 0.36 0.00 0.02 -0.59 0.00 0.09 0.36 0.00 14 6 0.01 -0.05 0.07 0.07 0.08 -0.05 -0.02 0.04 -0.02 15 1 0.04 -0.18 0.27 0.06 0.13 -0.11 0.01 -0.15 0.03 16 1 0.23 0.06 -0.03 -0.03 0.05 0.01 0.02 0.38 0.03 10 11 12 AG AU BG Frequencies -- 877.0839 905.1734 910.0587 Red. masses -- 1.3903 1.1816 1.1445 Frc consts -- 0.6302 0.5704 0.5585 IR Inten -- 0.0000 30.1623 0.0000 Raman Activ -- 9.7666 0.0000 0.7419 Depolar (P) -- 0.7232 0.4710 0.7500 Depolar (U) -- 0.8394 0.6404 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 -0.01 -0.03 -0.04 -0.05 0.01 0.03 2 1 -0.07 -0.34 -0.02 -0.05 -0.45 0.02 0.19 0.26 0.11 3 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 4 6 0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 5 1 -0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 6 6 0.02 0.00 0.04 0.01 0.03 -0.04 0.05 -0.01 0.03 7 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 0.30 -0.20 8 1 -0.07 -0.34 0.02 0.05 0.45 0.02 -0.19 -0.26 0.11 9 6 -0.02 0.00 0.04 -0.01 -0.03 -0.04 0.05 -0.01 -0.03 10 1 0.07 0.34 0.02 -0.05 -0.45 0.02 -0.19 -0.26 -0.11 11 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 0.30 0.20 12 6 -0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 13 1 0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 14 6 -0.02 0.00 -0.04 0.01 0.03 -0.04 -0.05 0.01 -0.03 15 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 -0.30 0.20 16 1 0.07 0.34 -0.02 0.05 0.45 0.02 0.19 0.26 -0.11 13 14 15 AU AG BU Frequencies -- 1019.4712 1087.3513 1097.3873 Red. masses -- 1.2967 1.9458 1.2736 Frc consts -- 0.7941 1.3555 0.9036 IR Inten -- 3.4971 0.0000 38.3631 Raman Activ -- 0.0000 36.2103 0.0000 Depolar (P) -- 0.3704 0.1281 0.7500 Depolar (U) -- 0.5405 0.2271 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.01 0.01 0.03 -0.12 -0.02 0.00 0.06 2 1 -0.21 -0.07 -0.15 -0.24 -0.21 -0.22 0.17 0.16 0.14 3 1 0.03 0.25 0.29 -0.01 -0.03 0.09 0.01 -0.25 -0.08 4 6 0.00 0.00 -0.02 0.03 -0.10 0.00 0.02 0.05 0.00 5 1 0.00 0.00 0.20 0.10 0.37 0.00 -0.04 -0.45 0.00 6 6 -0.08 -0.02 -0.01 0.01 0.03 0.12 -0.02 0.00 -0.06 7 1 -0.03 -0.25 0.29 -0.01 -0.03 -0.09 0.01 -0.25 0.08 8 1 0.21 0.07 -0.15 -0.24 -0.21 0.22 0.17 0.16 -0.14 9 6 0.08 0.02 -0.01 -0.01 -0.03 0.12 -0.02 0.00 0.06 10 1 -0.21 -0.07 -0.15 0.24 0.21 0.22 0.17 0.16 0.14 11 1 0.03 0.25 0.29 0.01 0.03 -0.09 0.01 -0.25 -0.08 12 6 0.00 0.00 -0.02 -0.03 0.10 0.00 0.02 0.05 0.00 13 1 0.00 0.00 0.20 -0.10 -0.37 0.00 -0.04 -0.45 0.00 14 6 -0.08 -0.02 -0.01 -0.01 -0.03 -0.12 -0.02 0.00 -0.06 15 1 -0.03 -0.25 0.29 0.01 0.03 0.09 0.01 -0.25 0.08 16 1 0.21 0.07 -0.15 0.24 0.21 -0.22 0.17 0.16 -0.14 16 17 18 BG BU AU Frequencies -- 1107.6089 1135.4559 1137.4095 Red. masses -- 1.0525 1.7022 1.0261 Frc consts -- 0.7607 1.2930 0.7821 IR Inten -- 0.0000 4.3006 2.7824 Raman Activ -- 3.5596 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0952 Depolar (U) -- 0.8571 0.0000 0.1738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.02 0.02 0.11 0.00 0.02 0.01 2 1 0.16 -0.22 0.16 0.17 -0.28 0.26 0.11 -0.21 0.12 3 1 -0.03 0.22 -0.25 0.03 0.05 -0.02 -0.02 0.36 -0.18 4 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.26 -0.03 0.33 0.00 0.00 0.00 -0.16 6 6 0.03 0.00 0.01 0.02 0.02 -0.11 0.00 -0.02 0.01 7 1 0.03 -0.22 -0.25 0.03 0.05 0.02 0.02 -0.36 -0.18 8 1 -0.16 0.22 0.16 0.17 -0.28 -0.26 -0.11 0.21 0.12 9 6 0.03 0.00 -0.01 0.02 0.02 0.11 0.00 0.02 0.01 10 1 -0.16 0.22 -0.16 0.17 -0.28 0.26 0.11 -0.21 0.12 11 1 0.03 -0.22 0.25 0.03 0.05 -0.02 -0.02 0.36 -0.18 12 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.26 -0.03 0.33 0.00 0.00 0.00 -0.16 14 6 -0.03 0.00 -0.01 0.02 0.02 -0.11 0.00 -0.02 0.01 15 1 -0.03 0.22 0.25 0.03 0.05 0.02 0.02 -0.36 -0.18 16 1 0.16 -0.22 -0.16 0.17 -0.28 -0.26 -0.11 0.21 0.12 19 20 21 AG AG BG Frequencies -- 1164.9448 1222.0552 1247.2929 Red. masses -- 1.2575 1.1707 1.2331 Frc consts -- 1.0054 1.0301 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9417 12.4948 7.7145 Depolar (P) -- 0.6625 0.0856 0.7500 Depolar (U) -- 0.7970 0.1577 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.06 -0.04 0.02 -0.03 0.00 -0.07 0.01 2 1 -0.10 0.39 -0.20 -0.02 0.03 -0.02 0.00 0.36 -0.06 3 1 -0.03 0.16 -0.01 0.00 -0.45 -0.03 -0.04 0.33 -0.05 4 6 0.03 0.04 0.00 0.04 0.01 0.00 0.00 0.00 0.02 5 1 0.01 -0.20 0.00 0.00 -0.29 0.00 0.00 0.00 -0.01 6 6 -0.01 -0.03 0.06 -0.04 0.02 0.03 0.00 0.07 0.01 7 1 -0.03 0.16 0.01 0.00 -0.45 0.03 0.04 -0.33 -0.05 8 1 -0.10 0.39 0.20 -0.02 0.03 0.02 0.00 -0.36 -0.06 9 6 0.01 0.03 0.06 0.04 -0.02 0.03 0.00 0.07 -0.01 10 1 0.10 -0.39 0.20 0.02 -0.03 0.02 0.00 -0.36 0.06 11 1 0.03 -0.16 0.01 0.00 0.45 0.03 0.04 -0.33 0.05 12 6 -0.03 -0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.02 13 1 -0.01 0.20 0.00 0.00 0.29 0.00 0.00 0.00 0.01 14 6 0.01 0.03 -0.06 0.04 -0.02 -0.03 0.00 -0.07 -0.01 15 1 0.03 -0.16 -0.01 0.00 0.45 -0.03 -0.04 0.33 0.05 16 1 0.10 -0.39 -0.20 0.02 -0.03 -0.02 0.00 0.36 0.06 22 23 24 BU AU AG Frequencies -- 1267.0897 1367.5985 1391.6840 Red. masses -- 1.3422 1.4598 1.8720 Frc consts -- 1.2696 1.6086 2.1362 IR Inten -- 6.2250 2.9266 0.0000 Raman Activ -- 0.0000 0.0000 23.8602 Depolar (P) -- 0.7500 0.7404 0.2102 Depolar (U) -- 0.8571 0.8508 0.3473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.04 -0.05 -0.02 -0.05 -0.08 0.00 -0.01 2 1 0.07 0.26 0.03 -0.05 0.13 -0.09 0.09 -0.10 0.10 3 1 -0.04 0.40 -0.08 -0.07 0.18 -0.19 -0.08 0.18 -0.39 4 6 0.01 0.03 0.00 0.00 0.00 0.10 0.16 -0.03 0.00 5 1 0.00 0.03 0.00 0.00 0.00 0.52 0.17 0.03 0.00 6 6 -0.01 -0.07 -0.04 0.05 0.02 -0.05 -0.08 0.00 0.01 7 1 -0.04 0.40 0.08 0.07 -0.18 -0.19 -0.08 0.18 0.39 8 1 0.07 0.26 -0.03 0.05 -0.13 -0.09 0.09 -0.10 -0.10 9 6 -0.01 -0.07 0.04 -0.05 -0.02 -0.05 0.08 0.00 0.01 10 1 0.07 0.26 0.03 -0.05 0.13 -0.09 -0.09 0.10 -0.10 11 1 -0.04 0.40 -0.08 -0.07 0.18 -0.19 0.08 -0.18 0.39 12 6 0.01 0.03 0.00 0.00 0.00 0.10 -0.16 0.03 0.00 13 1 0.00 0.03 0.00 0.00 0.00 0.52 -0.17 -0.03 0.00 14 6 -0.01 -0.07 -0.04 0.05 0.02 -0.05 0.08 0.00 -0.01 15 1 -0.04 0.40 0.08 0.07 -0.18 -0.19 0.08 -0.18 -0.39 16 1 0.07 0.26 -0.03 0.05 -0.13 -0.09 -0.09 0.10 0.10 25 26 27 BG BU AU Frequencies -- 1411.6331 1414.4780 1575.1600 Red. masses -- 1.3660 1.9618 1.4007 Frc consts -- 1.6038 2.3126 2.0476 IR Inten -- 0.0000 1.1753 4.9184 Raman Activ -- 26.1598 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.5261 Depolar (U) -- 0.8571 0.8571 0.6895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 2 1 -0.04 -0.06 -0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 3 1 -0.06 0.06 -0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 4 6 0.00 0.00 0.07 0.16 -0.03 0.00 0.00 0.00 0.12 5 1 0.00 0.00 0.62 0.18 0.02 0.00 0.00 0.00 -0.50 6 6 0.06 -0.02 -0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 7 1 0.06 -0.06 -0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 8 1 0.04 0.06 -0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 9 6 0.06 -0.02 0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 10 1 0.04 0.06 0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 11 1 0.06 -0.06 0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 12 6 0.00 0.00 -0.07 0.16 -0.03 0.00 0.00 0.00 0.12 13 1 0.00 0.00 -0.62 0.18 0.02 0.00 0.00 0.00 -0.50 14 6 -0.06 0.02 0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 15 1 -0.06 0.06 0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 16 1 -0.04 -0.06 0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1605.8759 1677.6374 1679.4520 Red. masses -- 1.2443 1.4318 1.2231 Frc consts -- 1.8906 2.3743 2.0326 IR Inten -- 0.0000 0.1957 11.5531 Raman Activ -- 18.3551 0.0000 0.0000 Depolar (P) -- 0.7500 0.7299 0.0000 Depolar (U) -- 0.8571 0.8439 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 -0.02 -0.07 0.04 0.00 0.06 2 1 0.30 0.01 0.19 0.28 0.08 0.08 -0.33 -0.01 -0.15 3 1 -0.04 0.08 0.26 -0.06 0.09 0.34 0.06 -0.06 -0.33 4 6 0.00 0.00 -0.10 0.00 0.00 0.09 -0.02 0.02 0.00 5 1 0.00 0.00 0.30 0.00 0.00 -0.21 -0.03 0.00 0.00 6 6 0.02 0.01 0.00 0.02 0.02 -0.07 0.04 0.00 -0.06 7 1 0.04 -0.08 0.26 0.06 -0.09 0.34 0.06 -0.06 0.33 8 1 -0.30 -0.01 0.19 -0.28 -0.08 0.08 -0.33 -0.01 0.15 9 6 0.02 0.01 0.00 -0.02 -0.02 -0.07 0.04 0.00 0.06 10 1 -0.30 -0.01 -0.19 0.28 0.08 0.08 -0.33 -0.01 -0.15 11 1 0.04 -0.08 -0.26 -0.06 0.09 0.34 0.06 -0.06 -0.33 12 6 0.00 0.00 0.10 0.00 0.00 0.09 -0.02 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 -0.21 -0.03 0.00 0.00 14 6 -0.02 -0.01 0.00 0.02 0.02 -0.07 0.04 0.00 -0.06 15 1 -0.04 0.08 -0.26 0.06 -0.09 0.34 0.06 -0.06 0.33 16 1 0.30 0.01 -0.19 -0.28 -0.08 0.08 -0.33 -0.01 0.15 31 32 33 AG BG BU Frequencies -- 1680.6752 1731.9229 3298.3898 Red. masses -- 1.2186 2.5142 1.0605 Frc consts -- 2.0280 4.4434 6.7975 IR Inten -- 0.0000 0.0000 18.9779 Raman Activ -- 18.7183 3.3771 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.06 0.04 -0.01 0.11 -0.01 -0.01 -0.03 2 1 0.33 0.03 0.15 -0.22 -0.03 -0.02 -0.19 0.06 0.32 3 1 -0.06 0.06 0.32 0.07 -0.02 -0.32 0.26 0.02 0.01 4 6 0.02 -0.01 0.00 0.00 0.00 -0.20 -0.02 0.00 0.00 5 1 0.03 -0.01 0.00 0.00 0.00 0.34 0.28 -0.04 0.00 6 6 -0.04 0.00 0.06 -0.04 0.01 0.11 -0.01 -0.01 0.03 7 1 -0.06 0.06 -0.32 -0.07 0.02 -0.32 0.26 0.02 -0.01 8 1 0.33 0.03 -0.15 0.22 0.03 -0.02 -0.19 0.06 -0.32 9 6 0.04 0.00 0.06 -0.04 0.01 -0.11 -0.01 -0.01 -0.03 10 1 -0.33 -0.03 -0.15 0.22 0.03 0.02 -0.19 0.06 0.32 11 1 0.06 -0.06 -0.32 -0.07 0.02 0.32 0.26 0.02 0.01 12 6 -0.02 0.01 0.00 0.00 0.00 0.20 -0.02 0.00 0.00 13 1 -0.03 0.01 0.00 0.00 0.00 -0.34 0.28 -0.04 0.00 14 6 0.04 0.00 -0.06 0.04 -0.01 -0.11 -0.01 -0.01 0.03 15 1 0.06 -0.06 0.32 0.07 -0.02 0.32 0.26 0.02 -0.01 16 1 -0.33 -0.03 0.15 -0.22 -0.03 0.02 -0.19 0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3298.9007 3303.1665 3305.2564 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7893 6.8365 6.8040 IR Inten -- 0.0000 0.0000 42.1092 Raman Activ -- 48.6485 148.3334 0.0000 Depolar (P) -- 0.7500 0.2716 0.1605 Depolar (U) -- 0.8571 0.4272 0.2765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 0.01 0.03 2 1 -0.19 0.06 0.32 -0.17 0.06 0.29 0.18 -0.06 -0.31 3 1 0.32 0.03 0.01 0.23 0.02 0.01 -0.34 -0.03 -0.01 4 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.03 7 1 -0.32 -0.03 0.01 0.23 0.02 -0.01 0.34 0.03 -0.01 8 1 0.19 -0.06 0.32 -0.17 0.06 -0.29 -0.18 0.06 -0.31 9 6 0.01 0.01 0.03 0.01 0.01 0.03 0.01 0.01 0.03 10 1 0.19 -0.06 -0.32 0.17 -0.06 -0.29 0.18 -0.06 -0.31 11 1 -0.32 -0.03 -0.01 -0.23 -0.02 -0.01 -0.34 -0.03 -0.01 12 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.38 0.05 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 15 1 0.32 0.03 -0.01 -0.23 -0.02 0.01 0.34 0.03 -0.01 16 1 -0.19 0.06 -0.32 0.17 -0.06 0.29 -0.18 0.06 -0.31 37 38 39 BU AG AU Frequencies -- 3316.0211 3318.6162 3371.8246 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0468 7.0309 7.4665 IR Inten -- 26.5819 0.0000 6.2435 Raman Activ -- 0.0000 320.8325 0.0000 Depolar (P) -- 0.7500 0.1406 0.7464 Depolar (U) -- 0.8571 0.2465 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 2 1 0.04 -0.01 -0.08 0.07 -0.02 -0.12 0.16 -0.06 -0.29 3 1 -0.22 -0.02 -0.01 -0.27 -0.02 -0.01 0.36 0.04 0.03 4 6 -0.05 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 5 1 0.62 -0.08 0.00 0.56 -0.07 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 7 1 -0.22 -0.02 0.01 -0.27 -0.02 0.01 -0.36 -0.04 0.03 8 1 0.04 -0.01 0.08 0.07 -0.02 0.12 -0.16 0.06 -0.29 9 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 1 0.04 -0.01 -0.08 -0.07 0.02 0.12 0.16 -0.06 -0.29 11 1 -0.22 -0.02 -0.01 0.27 0.02 0.01 0.36 0.04 0.03 12 6 -0.05 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 13 1 0.62 -0.08 0.00 -0.56 0.07 0.00 0.00 0.00 0.00 14 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 15 1 -0.22 -0.02 0.01 0.27 0.02 -0.01 -0.36 -0.04 0.03 16 1 0.04 -0.01 0.08 -0.07 0.02 -0.12 -0.16 0.06 -0.29 40 41 42 AG BG BU Frequencies -- 3377.4506 3377.7934 3382.3009 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4911 7.4859 7.4965 IR Inten -- 0.0000 0.0000 43.1740 Raman Activ -- 124.9070 93.0685 0.0000 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 2 1 0.16 -0.06 -0.28 -0.15 0.06 0.28 -0.15 0.05 0.27 3 1 0.35 0.03 0.03 -0.38 -0.04 -0.03 -0.37 -0.04 -0.03 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 0.35 0.03 -0.03 0.38 0.04 -0.03 -0.37 -0.04 0.03 8 1 0.16 -0.06 0.28 0.15 -0.06 0.28 -0.15 0.05 -0.27 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 1 -0.16 0.06 0.28 0.15 -0.06 -0.28 -0.15 0.05 0.27 11 1 -0.35 -0.03 -0.03 0.38 0.04 0.03 -0.37 -0.04 -0.03 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.17 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 14 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 15 1 -0.35 -0.03 0.03 -0.38 -0.04 0.03 -0.37 -0.04 0.03 16 1 -0.16 0.06 -0.28 -0.15 0.06 -0.28 -0.15 0.05 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10216 447.52476 730.16687 X -0.24090 0.00000 0.97055 Y 0.97055 0.00000 0.24090 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22033 0.19354 0.11862 Rotational constants (GHZ): 4.59102 4.03272 2.47168 1 imaginary frequencies ignored. Zero-point vibrational energy 400686.7 (Joules/Mol) 95.76643 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 302.21 569.54 603.03 608.01 716.00 (Kelvin) 760.53 827.24 1261.18 1261.93 1302.34 1309.37 1466.79 1564.45 1578.89 1593.60 1633.67 1636.48 1676.09 1758.26 1794.57 1823.06 1967.67 2002.32 2031.02 2035.12 2266.30 2310.49 2413.74 2416.35 2418.11 2491.85 4745.64 4746.38 4752.51 4755.52 4771.01 4774.74 4851.30 4859.39 4859.89 4866.37 Zero-point correction= 0.152614 (Hartree/Particle) Thermal correction to Energy= 0.157971 Thermal correction to Enthalpy= 0.158915 Thermal correction to Gibbs Free Energy= 0.124764 Sum of electronic and zero-point Energies= -231.466709 Sum of electronic and thermal Energies= -231.461351 Sum of electronic and thermal Enthalpies= -231.460407 Sum of electronic and thermal Free Energies= -231.494558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.128 20.842 71.876 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.351 14.880 7.770 Vibration 1 0.642 1.825 2.043 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.785 1.421 0.883 Vibration 5 0.853 1.255 0.664 Vibration 6 0.884 1.187 0.590 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.409833D-57 -57.387393 -132.139357 Total V=0 0.645363D+13 12.809804 29.495664 Vib (Bot) 0.218585D-69 -69.660379 -160.398951 Vib (Bot) 1 0.945571D+00 -0.024306 -0.055967 Vib (Bot) 2 0.451630D+00 -0.345217 -0.794892 Vib (Bot) 3 0.419216D+00 -0.377562 -0.869370 Vib (Bot) 4 0.414688D+00 -0.382279 -0.880229 Vib (Bot) 5 0.330948D+00 -0.480240 -1.105793 Vib (Bot) 6 0.302952D+00 -0.518626 -1.194180 Vib (Bot) 7 0.266368D+00 -0.574518 -1.322876 Vib (V=0) 0.344206D+01 0.536818 1.236069 Vib (V=0) 1 0.156963D+01 0.195797 0.450839 Vib (V=0) 2 0.117377D+01 0.069584 0.160223 Vib (V=0) 3 0.115249D+01 0.061637 0.141924 Vib (V=0) 4 0.114959D+01 0.060543 0.139405 Vib (V=0) 5 0.109961D+01 0.041237 0.094952 Vib (V=0) 6 0.108462D+01 0.035277 0.081229 Vib (V=0) 7 0.106653D+01 0.027972 0.064407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641488D+05 4.807189 11.068961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035944 0.000007462 0.000073962 2 1 0.000011483 -0.000052556 -0.000050333 3 1 -0.000036198 0.000030447 0.000069124 4 6 -0.000095490 0.000000000 -0.000102184 5 1 0.000067142 0.000000000 -0.000068638 6 6 0.000035944 -0.000007462 0.000073962 7 1 -0.000036198 -0.000030447 0.000069124 8 1 0.000011483 0.000052556 -0.000050333 9 6 -0.000035944 -0.000007462 -0.000073962 10 1 -0.000011483 0.000052556 0.000050333 11 1 0.000036198 -0.000030447 -0.000069124 12 6 0.000095490 0.000000000 0.000102184 13 1 -0.000067142 0.000000000 0.000068638 14 6 -0.000035944 0.000007462 -0.000073962 15 1 0.000036198 0.000030447 -0.000069124 16 1 -0.000011483 -0.000052556 0.000050333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102184 RMS 0.000052955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088394 RMS 0.000030491 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 --- -0.07450 0.00547 0.01090 0.01453 0.01662 Eigenvalues --- 0.02070 0.02904 0.03079 0.04508 0.04660 Eigenvalues --- 0.04987 0.05226 0.06161 0.06299 0.06418 Eigenvalues --- 0.06662 0.06711 0.06840 0.07160 0.08315 Eigenvalues --- 0.08359 0.08698 0.10405 0.12710 0.13928 Eigenvalues --- 0.16243 0.17249 0.18093 0.36640 0.38814 Eigenvalues --- 0.38907 0.39043 0.39116 0.39240 0.39243 Eigenvalues --- 0.39623 0.39700 0.39805 0.39805 0.47157 Eigenvalues --- 0.51463 0.54400 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R3 R12 1 -0.55168 0.55168 -0.14749 -0.14749 0.14749 R6 D39 D2 D34 D17 1 0.14749 0.11269 0.11269 0.11269 0.11269 Angle between quadratic step and forces= 63.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044042 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.54D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 R2 2.03016 -0.00007 0.00000 -0.00014 -0.00014 2.03002 R3 2.62536 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R4 3.81907 0.00000 0.00000 -0.00101 -0.00101 3.81806 R5 2.03324 -0.00009 0.00000 -0.00018 -0.00018 2.03306 R6 2.62536 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R7 2.03016 -0.00007 0.00000 -0.00014 -0.00014 2.03002 R8 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 R9 3.81907 0.00000 0.00000 -0.00101 -0.00101 3.81806 R10 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 R11 2.03016 -0.00007 0.00000 -0.00014 -0.00014 2.03002 R12 2.62536 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R13 2.03324 -0.00009 0.00000 -0.00018 -0.00018 2.03306 R14 2.62536 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R15 2.03016 -0.00007 0.00000 -0.00014 -0.00014 2.03002 R16 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 A1 1.98692 -0.00002 0.00000 -0.00041 -0.00041 1.98651 A2 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A3 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A4 2.07461 -0.00001 0.00000 0.00014 0.00014 2.07474 A5 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A6 1.77727 0.00000 0.00000 0.00035 0.00035 1.77762 A7 2.06322 -0.00002 0.00000 -0.00040 -0.00040 2.06283 A8 2.10276 0.00003 0.00000 0.00038 0.00038 2.10314 A9 2.06322 -0.00002 0.00000 -0.00040 -0.00040 2.06283 A10 2.07461 -0.00001 0.00000 0.00014 0.00014 2.07474 A11 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A12 1.77727 0.00000 0.00000 0.00035 0.00035 1.77762 A13 1.98692 -0.00002 0.00000 -0.00041 -0.00041 1.98651 A14 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A15 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A16 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A17 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A18 1.77727 0.00000 0.00000 0.00035 0.00035 1.77762 A19 1.98692 -0.00002 0.00000 -0.00041 -0.00041 1.98651 A20 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A21 2.07461 -0.00001 0.00000 0.00014 0.00014 2.07474 A22 2.06322 -0.00002 0.00000 -0.00040 -0.00040 2.06283 A23 2.10276 0.00003 0.00000 0.00038 0.00038 2.10314 A24 2.06322 -0.00002 0.00000 -0.00040 -0.00040 2.06283 A25 1.77727 0.00000 0.00000 0.00035 0.00035 1.77762 A26 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A27 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A28 2.07461 -0.00001 0.00000 0.00014 0.00014 2.07474 A29 2.07725 0.00002 0.00000 -0.00018 -0.00018 2.07708 A30 1.98692 -0.00002 0.00000 -0.00041 -0.00041 1.98651 D1 -0.31469 -0.00003 0.00000 -0.00088 -0.00088 -0.31557 D2 -3.10317 0.00000 0.00000 0.00049 0.00049 -3.10268 D3 -2.87113 0.00000 0.00000 0.00009 0.00009 -2.87104 D4 0.62358 0.00003 0.00000 0.00145 0.00145 0.62503 D5 1.59274 -0.00001 0.00000 -0.00049 -0.00049 1.59224 D6 -1.19574 0.00002 0.00000 0.00087 0.00087 -1.19488 D7 3.10524 -0.00001 0.00000 -0.00071 -0.00071 3.10454 D8 0.98767 0.00000 0.00000 -0.00102 -0.00102 0.98664 D9 -1.03291 0.00001 0.00000 -0.00070 -0.00070 -1.03362 D10 -1.15737 -0.00003 0.00000 -0.00103 -0.00103 -1.15839 D11 3.00824 -0.00002 0.00000 -0.00135 -0.00135 3.00690 D12 0.98767 0.00000 0.00000 -0.00102 -0.00102 0.98664 D13 0.96021 -0.00003 0.00000 -0.00071 -0.00071 0.95950 D14 -1.15737 -0.00003 0.00000 -0.00103 -0.00103 -1.15839 D15 3.10524 -0.00001 0.00000 -0.00071 -0.00071 3.10454 D16 -0.62358 -0.00003 0.00000 -0.00145 -0.00145 -0.62503 D17 3.10317 0.00000 0.00000 -0.00049 -0.00049 3.10268 D18 1.19574 -0.00002 0.00000 -0.00087 -0.00087 1.19488 D19 2.87113 0.00000 0.00000 -0.00009 -0.00009 2.87104 D20 0.31469 0.00003 0.00000 0.00088 0.00088 0.31557 D21 -1.59274 0.00001 0.00000 0.00049 0.00049 -1.59224 D22 -3.10524 0.00001 0.00000 0.00071 0.00071 -3.10454 D23 1.15737 0.00003 0.00000 0.00103 0.00103 1.15839 D24 -0.96021 0.00003 0.00000 0.00071 0.00071 -0.95950 D25 -0.98767 0.00000 0.00000 0.00102 0.00102 -0.98664 D26 -3.00824 0.00002 0.00000 0.00135 0.00135 -3.00690 D27 1.15737 0.00003 0.00000 0.00103 0.00103 1.15839 D28 1.03291 -0.00001 0.00000 0.00070 0.00070 1.03362 D29 -0.98767 0.00000 0.00000 0.00102 0.00102 -0.98664 D30 -3.10524 0.00001 0.00000 0.00071 0.00071 -3.10454 D31 -1.59274 0.00001 0.00000 0.00049 0.00049 -1.59224 D32 1.19574 -0.00002 0.00000 -0.00087 -0.00087 1.19488 D33 0.31469 0.00003 0.00000 0.00088 0.00088 0.31557 D34 3.10317 0.00000 0.00000 -0.00049 -0.00049 3.10268 D35 2.87113 0.00000 0.00000 -0.00009 -0.00009 2.87104 D36 -0.62358 -0.00003 0.00000 -0.00145 -0.00145 -0.62503 D37 -1.19574 0.00002 0.00000 0.00087 0.00087 -1.19488 D38 0.62358 0.00003 0.00000 0.00145 0.00145 0.62503 D39 -3.10317 0.00000 0.00000 0.00049 0.00049 -3.10268 D40 1.59274 -0.00001 0.00000 -0.00049 -0.00049 1.59224 D41 -2.87113 0.00000 0.00000 0.00009 0.00009 -2.87104 D42 -0.31469 -0.00003 0.00000 -0.00088 -0.00088 -0.31557 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-3.895686D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0761 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0743 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.021 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.0761 -DE/DX = -0.0001 ! ! R9 R(6,9) 2.021 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0761 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.0743 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.0761 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.8424 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0178 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5599 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8662 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4229 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.83 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.214 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4791 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.214 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8662 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0178 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.83 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8424 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4229 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5599 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5599 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.4229 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.83 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8424 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0178 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8662 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.214 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.4791 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.214 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.83 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4229 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5599 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8662 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0178 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0304 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.7986 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.5034 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.7283 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2571 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.5111 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 177.9172 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5891 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -59.1815 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -66.3122 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 172.3597 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5891 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 55.0158 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.3122 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.9172 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.7283 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7986 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.5111 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.5034 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0304 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2571 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -177.9172 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 66.3122 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -55.0158 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.5891 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -172.3597 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.3122 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 59.1815 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5891 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.9172 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2571 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.5111 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0304 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7986 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.5034 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.7283 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.5111 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.7283 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7986 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2571 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.5034 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G*|C6H10|MYH11|07-Nov-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq| |g) chair hf321 NEWNEW||0,1|C,-0.97726756,1.20604735,-0.25695355|H,-1. 3008208,2.12592387,0.19809507|H,-0.82262845,1.2771738,-1.31769839|C,-1 .41242406,-0.0000000327,0.27801702|H,-1.80472599,-0.0000000416,1.27989 522|C,-0.9772675053,-1.2060473956,-0.25695355|H,-0.8226283921,-1.27717 38386,-1.31769839|H,-1.3008207035,-2.1259239303,0.19809507|C,0.9772675 574,-1.2060473513,0.2569535513|H,1.3008207974,-2.1259238713,-0.1980950 687|H,0.8226284474,-1.2771738013,1.3176983913|C,1.4124240574,0.0000000 314,-0.2780170187|H,1.8047259874,0.0000000403,-1.2798952187|C,0.977267 5027,1.2060473943,0.2569535513|H,0.8226283894,1.2771738373,1.317698391 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COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 06:53:36 2014.