Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 740. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3 \631G calc for boat.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06894 1.20698 -0.1791 C 1.38989 0.0011 0.41392 C 1.07107 -1.20591 -0.17765 C -1.06936 -1.20694 -0.1791 C -1.38988 -0.00115 0.41392 C -1.07065 1.20594 -0.17764 H 1.27484 2.12499 0.33877 H 1.56744 0.0019 1.47556 H -1.56743 -0.00189 1.47557 H -1.09767 1.28155 -1.24889 H -1.27711 2.12283 0.34201 H 1.09481 1.28073 -1.25051 H 1.27738 -2.12282 0.34202 H 1.09748 -1.2816 -1.24891 H -1.09464 -1.28078 -1.25053 H -1.2751 -2.12499 0.33879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1404 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3905 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6422 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.843 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0586 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4208 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6851 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6804 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4522 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4559 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3852 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6317 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8754 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0708 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3683 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6865 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3743 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3892 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0498 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8604 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6498 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6888 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6804 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4562 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.452 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4012 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4007 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.079 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8577 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6243 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6828 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7957 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8204 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0391 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.423 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.423 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9609 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0892 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2295 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.275 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4601 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3995 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.096 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0399 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1004 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5959 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7039 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9538 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4599 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9114 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3384 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9247 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0892 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0461 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4584 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2731 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5915 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.096 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.236 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.1006 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3949 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7878 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8276 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3894 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9952 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0124 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.397 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7123 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4938 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9801 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.904 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8899 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3638 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068939 1.206975 -0.179095 2 6 0 1.389885 0.001099 0.413915 3 6 0 1.071066 -1.205907 -0.177645 4 6 0 -1.069357 -1.206943 -0.179098 5 6 0 -1.389883 -0.001150 0.413918 6 6 0 -1.070650 1.205940 -0.177641 7 1 0 1.274842 2.124993 0.338770 8 1 0 1.567440 0.001903 1.475565 9 1 0 -1.567433 -0.001889 1.475569 10 1 0 -1.097674 1.281545 -1.248892 11 1 0 -1.277111 2.122831 0.342009 12 1 0 1.094811 1.280728 -1.250514 13 1 0 1.277377 -2.122823 0.342020 14 1 0 1.097480 -1.281602 -1.248907 15 1 0 -1.094638 -1.280782 -1.250527 16 1 0 -1.275096 -2.124988 0.338785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381595 0.000000 3 C 2.412883 1.381468 0.000000 4 C 3.224797 2.803374 2.140423 0.000000 5 C 2.803041 2.779769 2.803151 1.381428 0.000000 6 C 2.139589 2.802822 3.225515 2.412884 1.381636 7 H 1.073935 2.128335 3.376848 4.106733 3.409822 8 H 2.106799 1.076395 2.106726 3.339448 3.142111 9 H 3.339120 3.142109 3.338331 2.106693 1.076395 10 H 2.417486 3.254600 3.469642 2.708844 2.120290 11 H 2.571827 3.408781 4.106637 3.376701 2.128187 12 H 1.074266 2.120105 2.708314 3.466997 3.253805 13 H 3.376768 2.128114 1.073942 2.572462 3.408951 14 H 2.708935 2.120330 1.074258 2.417695 3.254462 15 H 3.466694 3.253681 2.418047 1.074268 2.120143 16 H 4.106663 3.409988 2.572136 1.073935 2.128265 6 7 8 9 10 6 C 0.000000 7 H 2.571511 0.000000 8 H 3.338010 2.425990 0.000000 9 H 2.106833 3.727527 3.134875 0.000000 10 H 1.074255 2.976727 4.020321 3.048042 0.000000 11 H 1.073942 2.551956 3.724883 2.425629 1.808569 12 H 2.417823 1.808596 3.047996 4.020469 2.192485 13 H 4.106573 4.247818 2.425597 3.725083 4.445401 14 H 3.469332 3.762588 3.048113 4.020224 3.374675 15 H 2.708403 4.442927 4.020388 3.048065 2.562330 16 H 3.376918 4.956261 3.727726 2.425962 3.762535 11 12 13 14 15 11 H 0.000000 12 H 2.978469 0.000000 13 H 4.954895 3.762135 0.000000 14 H 4.445207 2.562332 1.808609 0.000000 15 H 3.762186 3.369721 2.978539 2.192119 0.000000 16 H 4.247821 4.443111 2.552476 2.976774 1.808636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068939 1.206975 0.179095 2 6 0 -1.389885 0.001099 -0.413915 3 6 0 -1.071066 -1.205907 0.177645 4 6 0 1.069357 -1.206943 0.179098 5 6 0 1.389883 -0.001150 -0.413918 6 6 0 1.070650 1.205940 0.177641 7 1 0 -1.274842 2.124993 -0.338770 8 1 0 -1.567440 0.001903 -1.475565 9 1 0 1.567433 -0.001889 -1.475569 10 1 0 1.097674 1.281545 1.248892 11 1 0 1.277111 2.122831 -0.342009 12 1 0 -1.094811 1.280728 1.250514 13 1 0 -1.277377 -2.122823 -0.342020 14 1 0 -1.097480 -1.281602 1.248907 15 1 0 1.094638 -1.280782 1.250527 16 1 0 1.275096 -2.124988 -0.338785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345279 3.7584680 2.3799892 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8225486868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540482173 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17908 -10.17907 -10.17905 -10.17904 -10.16596 Alpha occ. eigenvalues -- -10.16593 -0.80356 -0.75957 -0.69097 -0.63893 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48256 -0.45113 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38161 -0.37378 -0.35301 -0.34425 Alpha occ. eigenvalues -- -0.33463 -0.23463 -0.20691 Alpha virt. eigenvalues -- 0.00094 0.02220 0.09751 0.11805 0.13194 Alpha virt. eigenvalues -- 0.14515 0.14695 0.17898 0.18953 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23939 0.24198 0.26938 0.33061 Alpha virt. eigenvalues -- 0.36951 0.41457 0.48180 0.50548 0.54232 Alpha virt. eigenvalues -- 0.55705 0.55984 0.57931 0.61233 0.62066 Alpha virt. eigenvalues -- 0.64044 0.64992 0.67845 0.72206 0.74156 Alpha virt. eigenvalues -- 0.78736 0.80559 0.84656 0.86286 0.88308 Alpha virt. eigenvalues -- 0.88546 0.89227 0.90476 0.91758 0.93639 Alpha virt. eigenvalues -- 0.95238 0.96984 0.99361 1.02546 1.13150 Alpha virt. eigenvalues -- 1.15345 1.22133 1.24555 1.29278 1.42464 Alpha virt. eigenvalues -- 1.52169 1.55525 1.56344 1.63376 1.66380 Alpha virt. eigenvalues -- 1.73480 1.77620 1.82354 1.86826 1.91859 Alpha virt. eigenvalues -- 1.97175 2.03274 2.05889 2.07534 2.10064 Alpha virt. eigenvalues -- 2.10193 2.17878 2.19769 2.27043 2.27192 Alpha virt. eigenvalues -- 2.32429 2.33679 2.38846 2.52116 2.53122 Alpha virt. eigenvalues -- 2.59512 2.60999 2.77409 2.82965 2.87274 Alpha virt. eigenvalues -- 2.92549 4.14217 4.27743 4.31838 4.40356 Alpha virt. eigenvalues -- 4.43179 4.54718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096474 0.575716 -0.041932 -0.025117 -0.029103 0.109055 2 C 0.575716 4.718085 0.576000 -0.029065 -0.050068 -0.029065 3 C -0.041932 0.576000 5.096565 0.108643 -0.029027 -0.025141 4 C -0.025117 -0.029065 0.108643 5.096412 0.576061 -0.041932 5 C -0.029103 -0.050068 -0.029027 0.576061 4.718085 0.575654 6 C 0.109055 -0.029065 -0.025141 -0.041932 0.575654 5.096627 7 H 0.366580 -0.025943 0.005720 0.000257 0.000410 -0.008893 8 H -0.056218 0.380601 -0.056193 0.000436 -0.001401 0.000434 9 H 0.000439 -0.001401 0.000431 -0.056201 0.380601 -0.056209 10 H -0.014703 -0.001672 0.001406 -0.009733 -0.035253 0.372687 11 H -0.008874 0.000406 0.000257 0.005719 -0.025952 0.366572 12 H 0.372687 -0.035289 -0.009731 0.001412 -0.001679 -0.014703 13 H 0.005719 -0.025947 0.366572 -0.008834 0.000405 0.000256 14 H -0.009734 -0.035256 0.372698 -0.014681 -0.001675 0.001406 15 H 0.001412 -0.001682 -0.014682 0.372698 -0.035292 -0.009732 16 H 0.000257 0.000409 -0.008853 0.366580 -0.025939 0.005720 7 8 9 10 11 12 1 C 0.366580 -0.056218 0.000439 -0.014703 -0.008874 0.372687 2 C -0.025943 0.380601 -0.001401 -0.001672 0.000406 -0.035289 3 C 0.005720 -0.056193 0.000431 0.001406 0.000257 -0.009731 4 C 0.000257 0.000436 -0.056201 -0.009733 0.005719 0.001412 5 C 0.000410 -0.001401 0.380601 -0.035253 -0.025952 -0.001679 6 C -0.008893 0.000434 -0.056209 0.372687 0.366572 -0.014703 7 H 0.567301 -0.007518 0.000076 0.001114 -0.002168 -0.042034 8 H -0.007518 0.619663 -0.000457 -0.000072 0.000078 0.006185 9 H 0.000076 -0.000457 0.619662 0.006182 -0.007525 -0.000072 10 H 0.001114 -0.000072 0.006182 0.574831 -0.042036 -0.005140 11 H -0.002168 0.000078 -0.007525 -0.042036 0.567336 0.001118 12 H -0.042034 0.006185 -0.000072 -0.005140 0.001118 0.574905 13 H -0.000240 -0.007529 0.000078 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006182 -0.000072 -0.000225 -0.000011 0.005322 15 H -0.000011 -0.000072 0.006185 0.005322 -0.000053 -0.000226 16 H -0.000002 0.000076 -0.007522 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005719 -0.009734 0.001412 0.000257 2 C -0.025947 -0.035256 -0.001682 0.000409 3 C 0.366572 0.372698 -0.014682 -0.008853 4 C -0.008834 -0.014681 0.372698 0.366580 5 C 0.000405 -0.001675 -0.035292 -0.025939 6 C 0.000256 0.001406 -0.009732 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007529 0.006182 -0.000072 0.000076 9 H 0.000078 -0.000072 0.006185 -0.007522 10 H -0.000011 -0.000225 0.005322 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005322 -0.000226 -0.000011 13 H 0.567324 -0.042053 0.001115 -0.002164 14 H -0.042053 0.574838 -0.005134 0.001111 15 H 0.001115 -0.005134 0.574913 -0.042051 16 H -0.002164 0.001111 -0.042051 0.567288 Mulliken charges: 1 1 C -0.342659 2 C -0.015828 3 C -0.342732 4 C -0.342656 5 C -0.015828 6 C -0.342735 7 H 0.145405 8 H 0.115804 9 H 0.115804 10 H 0.147357 11 H 0.145374 12 H 0.147309 13 H 0.145362 14 H 0.147339 15 H 0.147291 16 H 0.145394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049945 2 C 0.099975 3 C -0.050031 4 C -0.049972 5 C 0.099976 6 C -0.050004 APT charges: 1 1 C -0.861381 2 C -0.425369 3 C -0.861398 4 C -0.861215 5 C -0.425370 6 C -0.861563 7 H 0.496240 8 H 0.400161 9 H 0.400161 10 H 0.378029 11 H 0.496060 12 H 0.377707 13 H 0.496057 14 H 0.377984 15 H 0.377664 16 H 0.496236 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012566 2 C -0.025209 3 C 0.012643 4 C 0.012684 5 C -0.025210 6 C 0.012526 Electronic spatial extent (au): = 585.5896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0567 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6474 YY= -35.5365 ZZ= -35.4730 XY= 0.0031 XZ= 0.0000 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7617 YY= 2.3491 ZZ= 2.4126 XY= 0.0031 XZ= 0.0000 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0028 ZZZ= 1.1664 XYY= 0.0000 XXY= 0.0032 XXZ= -2.1668 XZZ= 0.0000 YZZ= -0.0004 YYZ= -1.5941 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3922 YYYY= -312.0119 ZZZZ= -93.7874 XXXY= 0.0196 XXXZ= 0.0001 YYYX= -0.0084 YYYZ= -0.0016 ZZZX= 0.0000 ZZZY= -0.0011 XXYY= -115.8782 XXZZ= -75.5330 YYZZ= -68.7252 XXYZ= 0.0017 YYXZ= 0.0000 ZZXY= 0.0104 N-N= 2.288225486868D+02 E-N=-1.000064114176D+03 KE= 2.325242360627D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.761 0.022 133.409 0.000 -0.024 79.731 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002489349 0.002036295 0.001181797 2 6 0.009490853 -0.000008385 -0.002320550 3 6 -0.002365867 -0.002041594 0.001201091 4 6 0.002369078 -0.002040295 0.001190050 5 6 -0.009491025 -0.000002096 -0.002320438 6 6 0.002486068 0.002036664 0.001193053 7 1 0.002871283 0.008255373 0.003791152 8 1 0.001022165 0.000003628 0.010207932 9 1 -0.001021917 -0.000011444 0.010208043 10 1 -0.000748804 0.001038343 -0.008932859 11 1 -0.002880962 0.008251803 0.003794979 12 1 0.000742226 0.001036705 -0.008932772 13 1 0.002876395 -0.008250072 0.003795878 14 1 0.000743615 -0.001026335 -0.008924833 15 1 -0.000736490 -0.001025000 -0.008924762 16 1 -0.002867268 -0.008253591 0.003792238 ------------------------------------------------------------------- Cartesian Forces: Max 0.010208043 RMS 0.004864203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012808084 RMS 0.004335604 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 --- -0.03702 0.00247 0.00747 0.00943 0.01301 Eigenvalues --- 0.01492 0.02540 0.02667 0.03227 0.03332 Eigenvalues --- 0.03974 0.04145 0.04424 0.05093 0.05419 Eigenvalues --- 0.05567 0.05581 0.05662 0.05898 0.06185 Eigenvalues --- 0.07162 0.07249 0.08424 0.11015 0.11047 Eigenvalues --- 0.12230 0.13667 0.18810 0.37747 0.37998 Eigenvalues --- 0.38200 0.38323 0.38580 0.38811 0.38867 Eigenvalues --- 0.38875 0.38883 0.39094 0.40933 0.46139 Eigenvalues --- 0.46423 0.54968 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 -0.56616 0.56553 0.12145 -0.12132 -0.12121 D34 D38 D18 D5 D33 1 0.12107 0.11923 -0.11918 -0.11904 0.11899 RFO step: Lambda0=1.055322826D-07 Lambda=-4.85962313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02852680 RMS(Int)= 0.00011197 Iteration 2 RMS(Cart)= 0.00010438 RMS(Int)= 0.00003439 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 0.01281 0.00000 0.02205 0.02205 2.63288 R2 4.04324 0.00640 0.00000 0.09073 0.09073 4.13397 R3 2.02944 0.00944 0.00000 0.02367 0.02367 2.05312 R4 2.03007 0.00900 0.00000 0.02282 0.02282 2.05289 R5 2.61060 0.01278 0.00000 0.02232 0.02232 2.63292 R6 2.03409 0.01024 0.00000 0.02638 0.02638 2.06047 R7 4.04481 0.00649 0.00000 0.08917 0.08917 4.13399 R8 2.02946 0.00943 0.00000 0.02367 0.02367 2.05313 R9 2.03005 0.00899 0.00000 0.02283 0.02283 2.05288 R10 2.61052 0.01279 0.00000 0.02235 0.02235 2.63287 R11 2.03007 0.00899 0.00000 0.02282 0.02282 2.05289 R12 2.02944 0.00943 0.00000 0.02367 0.02367 2.05312 R13 2.61091 0.01280 0.00000 0.02202 0.02202 2.63293 R14 2.03409 0.01024 0.00000 0.02638 0.02638 2.06047 R15 2.03005 0.00900 0.00000 0.02283 0.02283 2.05288 R16 2.02946 0.00944 0.00000 0.02367 0.02367 2.05313 A1 1.80451 0.00059 0.00000 0.00466 0.00459 1.80910 A2 2.08815 -0.00012 0.00000 0.00003 -0.00006 2.08809 A3 2.07420 -0.00010 0.00000 0.00011 0.00011 2.07432 A4 1.76381 0.00089 0.00000 0.01457 0.01457 1.77837 A5 1.59559 -0.00047 0.00000 -0.00985 -0.00982 1.58577 A6 2.00163 -0.00033 0.00000 -0.00545 -0.00542 1.99622 A7 2.12372 0.00036 0.00000 0.00726 0.00723 2.13095 A8 2.04993 -0.00034 0.00000 -0.00497 -0.00497 2.04495 A9 2.04999 -0.00034 0.00000 -0.00504 -0.00504 2.04495 A10 1.80441 0.00057 0.00000 0.00483 0.00476 1.80918 A11 2.08797 -0.00012 0.00000 0.00002 -0.00008 2.08789 A12 2.07477 -0.00010 0.00000 -0.00028 -0.00028 2.07449 A13 1.76402 0.00091 0.00000 0.01467 0.01467 1.77868 A14 1.59468 -0.00047 0.00000 -0.00920 -0.00918 1.58550 A15 2.00166 -0.00033 0.00000 -0.00551 -0.00548 1.99618 A16 1.80422 0.00057 0.00000 0.00494 0.00487 1.80909 A17 1.59504 -0.00047 0.00000 -0.00931 -0.00929 1.58576 A18 1.76365 0.00090 0.00000 0.01474 0.01474 1.77839 A19 2.07451 -0.00010 0.00000 -0.00018 -0.00018 2.07432 A20 2.08828 -0.00012 0.00000 -0.00010 -0.00020 2.08808 A21 2.00170 -0.00032 0.00000 -0.00552 -0.00548 1.99621 A22 2.12372 0.00036 0.00000 0.00726 0.00723 2.13095 A23 2.05000 -0.00034 0.00000 -0.00504 -0.00504 2.04496 A24 2.04992 -0.00034 0.00000 -0.00498 -0.00497 2.04495 A25 1.80469 0.00058 0.00000 0.00455 0.00449 1.80918 A26 1.59524 -0.00047 0.00000 -0.00975 -0.00973 1.58552 A27 1.76416 0.00090 0.00000 0.01451 0.01451 1.77867 A28 2.07446 -0.00010 0.00000 0.00002 0.00002 2.07448 A29 2.08784 -0.00012 0.00000 0.00015 0.00006 2.08790 A30 2.00159 -0.00033 0.00000 -0.00545 -0.00541 1.99618 D1 1.13090 -0.00141 0.00000 -0.01424 -0.01425 1.11665 D2 -1.63747 -0.00038 0.00000 -0.00475 -0.00475 -1.64223 D3 3.07246 0.00006 0.00000 0.00720 0.00718 3.07964 D4 0.30409 0.00109 0.00000 0.01669 0.01668 0.32077 D5 -0.60079 -0.00117 0.00000 -0.00535 -0.00535 -0.60614 D6 2.91402 -0.00014 0.00000 0.00414 0.00415 2.91817 D7 -0.00156 0.00000 0.00000 0.00045 0.00046 -0.00110 D8 -2.09840 0.00014 0.00000 0.00250 0.00252 -2.09588 D9 2.16901 0.00048 0.00000 0.00857 0.00865 2.17766 D10 -2.17224 -0.00047 0.00000 -0.00759 -0.00767 -2.17990 D11 2.01410 -0.00033 0.00000 -0.00554 -0.00560 2.00850 D12 -0.00168 0.00000 0.00000 0.00053 0.00053 -0.00115 D13 2.09509 -0.00013 0.00000 -0.00151 -0.00152 2.09357 D14 -0.00175 0.00000 0.00000 0.00054 0.00054 -0.00121 D15 -2.01753 0.00034 0.00000 0.00661 0.00667 -2.01086 D16 -1.12930 0.00142 0.00000 0.01367 0.01368 -1.11561 D17 -3.07097 -0.00006 0.00000 -0.00800 -0.00798 -3.07896 D18 0.60144 0.00116 0.00000 0.00552 0.00552 0.60696 D19 1.63906 0.00039 0.00000 0.00420 0.00420 1.64327 D20 -0.30261 -0.00108 0.00000 -0.01748 -0.01746 -0.32008 D21 -2.91339 0.00014 0.00000 -0.00395 -0.00396 -2.91735 D22 -0.00156 0.00000 0.00000 0.00045 0.00046 -0.00110 D23 2.09520 -0.00014 0.00000 -0.00161 -0.00163 2.09357 D24 -2.17221 -0.00047 0.00000 -0.00762 -0.00770 -2.17991 D25 2.16898 0.00048 0.00000 0.00860 0.00868 2.17766 D26 -2.01745 0.00034 0.00000 0.00654 0.00660 -2.01086 D27 -0.00168 0.00000 0.00000 0.00053 0.00053 -0.00115 D28 -2.09851 0.00015 0.00000 0.00261 0.00263 -2.09588 D29 -0.00176 0.00000 0.00000 0.00055 0.00055 -0.00121 D30 2.01402 -0.00033 0.00000 -0.00547 -0.00552 2.00850 D31 1.13076 -0.00141 0.00000 -0.01410 -0.01411 1.11665 D32 -1.63760 -0.00039 0.00000 -0.00462 -0.00463 -1.64223 D33 -0.60021 -0.00117 0.00000 -0.00592 -0.00591 -0.60612 D34 2.91462 -0.00014 0.00000 0.00356 0.00357 2.91818 D35 3.07200 0.00005 0.00000 0.00768 0.00766 3.07966 D36 0.30363 0.00108 0.00000 0.01716 0.01715 0.32078 D37 -1.12944 0.00141 0.00000 0.01382 0.01383 -1.11561 D38 0.60203 0.00117 0.00000 0.00495 0.00495 0.60698 D39 -3.07143 -0.00006 0.00000 -0.00753 -0.00751 -3.07894 D40 1.63893 0.00038 0.00000 0.00433 0.00433 1.64327 D41 -2.91278 0.00014 0.00000 -0.00454 -0.00455 -2.91733 D42 -0.30306 -0.00109 0.00000 -0.01701 -0.01700 -0.32006 Item Value Threshold Converged? Maximum Force 0.012808 0.000450 NO RMS Force 0.004336 0.000300 NO Maximum Displacement 0.079382 0.001800 NO RMS Displacement 0.028534 0.001200 NO Predicted change in Energy=-2.498702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092942 1.219707 -0.177375 2 6 0 1.422739 0.001063 0.411962 3 6 0 1.094663 -1.218570 -0.176333 4 6 0 -1.092948 -1.219715 -0.177362 5 6 0 -1.422738 -0.001074 0.411967 6 6 0 -1.094659 1.218561 -0.176339 7 1 0 1.316611 2.146478 0.343651 8 1 0 1.608040 0.001656 1.486455 9 1 0 -1.608035 -0.001656 1.486461 10 1 0 -1.111205 1.299502 -1.259529 11 1 0 -1.319118 2.144445 0.345932 12 1 0 1.108656 1.299354 -1.260680 13 1 0 1.319142 -2.144448 0.345941 14 1 0 1.111185 -1.299520 -1.259523 15 1 0 -1.108647 -1.299371 -1.260666 16 1 0 -1.316631 -2.146481 0.343667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.438278 1.393280 0.000000 4 C 3.275499 2.857671 2.187611 0.000000 5 C 2.857669 2.845478 2.857569 1.393254 0.000000 6 C 2.187601 2.857567 3.276085 2.438277 1.393287 7 H 1.086462 2.149125 3.412212 4.172372 3.481476 8 H 2.125395 1.090354 2.125411 3.399319 3.215610 9 H 3.399316 3.215610 3.398579 2.125392 1.090354 10 H 2.456764 3.301621 3.518501 2.741874 2.140666 11 H 2.635721 3.480838 4.172406 3.412120 2.149035 12 H 1.086343 2.140546 2.741522 3.516581 3.301032 13 H 3.412120 2.149025 1.086467 2.635745 3.480850 14 H 2.741876 2.140665 1.086337 2.456755 3.301607 15 H 3.516570 3.301020 2.457007 1.086343 2.140545 16 H 4.172379 3.481488 2.635481 1.086463 2.149115 6 7 8 9 10 6 C 0.000000 7 H 2.635458 0.000000 8 H 3.398577 2.447692 0.000000 9 H 2.125415 3.804477 3.216077 0.000000 10 H 1.086337 3.030156 4.076657 3.079012 0.000000 11 H 1.086467 2.635731 3.802709 2.447453 1.826106 12 H 2.457014 1.826128 3.078986 4.076741 2.219861 13 H 4.172414 4.290928 2.447448 3.802724 4.510533 14 H 3.518490 3.806215 3.079013 4.076646 3.419639 15 H 2.741522 4.508834 4.076731 3.078987 2.598874 16 H 3.412212 5.036215 3.804493 2.447687 3.806211 11 12 13 14 15 11 H 0.000000 12 H 3.031414 0.000000 13 H 5.035377 3.805956 0.000000 14 H 4.510517 2.598875 1.826106 0.000000 15 H 3.805959 3.416109 3.031419 2.219832 0.000000 16 H 4.290928 4.508850 2.635775 3.030158 1.826127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093094 1.219575 0.177610 2 6 0 -1.422739 0.000890 -0.411727 3 6 0 -1.094511 -1.218702 0.176568 4 6 0 1.093100 -1.219574 0.177597 5 6 0 1.422738 -0.000892 -0.411732 6 6 0 1.094506 1.218702 0.176574 7 1 0 -1.316878 2.146319 -0.343415 8 1 0 -1.608041 0.001460 -1.486220 9 1 0 1.608035 -0.001450 -1.486225 10 1 0 1.111043 1.299645 1.259765 11 1 0 1.318851 2.144614 -0.345697 12 1 0 -1.108818 1.299220 1.260915 13 1 0 -1.318875 -2.144608 -0.345705 14 1 0 -1.111023 -1.299654 1.259759 15 1 0 1.108809 -1.299228 1.260902 16 1 0 1.316899 -2.146313 -0.343432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484472 3.6075251 2.2982926 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6806881905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3\631G calc for boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000064 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058953 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321166 0.000019806 0.000238986 2 6 0.000823306 -0.000000139 -0.000422651 3 6 0.000323261 -0.000021367 0.000240033 4 6 -0.000324196 -0.000023096 0.000238006 5 6 -0.000823339 0.000007079 -0.000422690 6 6 -0.000320212 0.000018065 0.000241127 7 1 0.000250330 0.000378130 0.000112340 8 1 -0.000032666 0.000000561 0.000523750 9 1 0.000032690 -0.000001084 0.000523756 10 1 -0.000019181 0.000054133 -0.000399526 11 1 -0.000252119 0.000381447 0.000105528 12 1 0.000020751 0.000062128 -0.000398760 13 1 0.000250929 -0.000381789 0.000105520 14 1 0.000019616 -0.000053683 -0.000399262 15 1 -0.000021130 -0.000061712 -0.000398486 16 1 -0.000249206 -0.000378478 0.000112328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823339 RMS 0.000304090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989297 RMS 0.000247390 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03702 0.00247 0.00747 0.00935 0.01301 Eigenvalues --- 0.01494 0.02540 0.02667 0.03229 0.03332 Eigenvalues --- 0.03974 0.04145 0.04424 0.05093 0.05419 Eigenvalues --- 0.05562 0.05567 0.05662 0.05893 0.06185 Eigenvalues --- 0.07066 0.07249 0.08247 0.11015 0.11047 Eigenvalues --- 0.12230 0.13665 0.18767 0.37747 0.37864 Eigenvalues --- 0.38200 0.38323 0.38580 0.38811 0.38819 Eigenvalues --- 0.38875 0.38883 0.38892 0.40932 0.46135 Eigenvalues --- 0.46420 0.54688 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 -0.56719 0.56666 0.12150 -0.12137 -0.12126 D34 D38 D18 D5 D33 1 0.12112 0.11932 -0.11928 -0.11913 0.11908 RFO step: Lambda0=9.676596330D-12 Lambda=-5.73276769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527856 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00051 0.00000 0.00015 0.00015 2.63304 R2 4.13397 0.00099 0.00000 0.02905 0.02905 4.16301 R3 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63292 0.00052 0.00000 0.00013 0.00013 2.63305 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13399 0.00099 0.00000 0.02905 0.02905 4.16304 R8 2.05313 0.00043 0.00000 0.00105 0.00105 2.05418 R9 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R10 2.63287 0.00052 0.00000 0.00017 0.00017 2.63304 R11 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R12 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63293 0.00051 0.00000 0.00011 0.00011 2.63305 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R16 2.05313 0.00043 0.00000 0.00105 0.00105 2.05418 A1 1.80910 0.00009 0.00000 -0.00221 -0.00221 1.80689 A2 2.08809 -0.00003 0.00000 0.00129 0.00129 2.08937 A3 2.07432 -0.00001 0.00000 0.00131 0.00130 2.07561 A4 1.77837 0.00013 0.00000 0.00093 0.00093 1.77930 A5 1.58577 -0.00010 0.00000 -0.00501 -0.00501 1.58076 A6 1.99622 -0.00003 0.00000 0.00061 0.00060 1.99682 A7 2.13095 0.00000 0.00000 0.00267 0.00267 2.13362 A8 2.04495 -0.00002 0.00000 -0.00045 -0.00046 2.04450 A9 2.04495 -0.00002 0.00000 -0.00045 -0.00046 2.04450 A10 1.80918 0.00008 0.00000 -0.00229 -0.00229 1.80689 A11 2.08789 -0.00003 0.00000 0.00147 0.00146 2.08936 A12 2.07449 -0.00001 0.00000 0.00115 0.00114 2.07563 A13 1.77868 0.00013 0.00000 0.00068 0.00068 1.77936 A14 1.58550 -0.00010 0.00000 -0.00478 -0.00478 1.58072 A15 1.99618 -0.00003 0.00000 0.00063 0.00063 1.99681 A16 1.80909 0.00009 0.00000 -0.00221 -0.00221 1.80688 A17 1.58576 -0.00010 0.00000 -0.00500 -0.00500 1.58075 A18 1.77839 0.00013 0.00000 0.00091 0.00091 1.77930 A19 2.07432 -0.00001 0.00000 0.00131 0.00129 2.07562 A20 2.08808 -0.00003 0.00000 0.00129 0.00129 2.08937 A21 1.99621 -0.00003 0.00000 0.00061 0.00060 1.99682 A22 2.13095 0.00000 0.00000 0.00267 0.00267 2.13362 A23 2.04496 -0.00002 0.00000 -0.00046 -0.00046 2.04450 A24 2.04495 -0.00002 0.00000 -0.00045 -0.00045 2.04450 A25 1.80918 0.00009 0.00000 -0.00229 -0.00228 1.80689 A26 1.58552 -0.00010 0.00000 -0.00479 -0.00479 1.58072 A27 1.77867 0.00013 0.00000 0.00069 0.00069 1.77936 A28 2.07448 -0.00001 0.00000 0.00116 0.00115 2.07563 A29 2.08790 -0.00003 0.00000 0.00146 0.00146 2.08936 A30 1.99618 -0.00003 0.00000 0.00063 0.00063 1.99681 D1 1.11665 -0.00018 0.00000 0.00281 0.00281 1.11946 D2 -1.64223 -0.00006 0.00000 -0.00226 -0.00226 -1.64449 D3 3.07964 0.00003 0.00000 0.00303 0.00303 3.08267 D4 0.32077 0.00015 0.00000 -0.00204 -0.00204 0.31872 D5 -0.60614 -0.00012 0.00000 0.00965 0.00965 -0.59649 D6 2.91817 0.00001 0.00000 0.00458 0.00458 2.92274 D7 -0.00110 0.00000 0.00000 0.00094 0.00094 -0.00016 D8 -2.09588 0.00003 0.00000 0.00148 0.00148 -2.09440 D9 2.17766 0.00007 0.00000 0.00190 0.00190 2.17956 D10 -2.17990 -0.00006 0.00000 0.00004 0.00004 -2.17986 D11 2.00850 -0.00003 0.00000 0.00058 0.00058 2.00908 D12 -0.00115 0.00000 0.00000 0.00100 0.00100 -0.00015 D13 2.09357 -0.00002 0.00000 0.00051 0.00052 2.09409 D14 -0.00121 0.00000 0.00000 0.00105 0.00105 -0.00016 D15 -2.01086 0.00004 0.00000 0.00147 0.00148 -2.00938 D16 -1.11561 0.00018 0.00000 -0.00370 -0.00370 -1.11931 D17 -3.07896 -0.00003 0.00000 -0.00364 -0.00364 -3.08259 D18 0.60696 0.00011 0.00000 -0.01036 -0.01037 0.59659 D19 1.64327 0.00006 0.00000 0.00137 0.00138 1.64464 D20 -0.32008 -0.00016 0.00000 0.00144 0.00144 -0.31864 D21 -2.91735 -0.00001 0.00000 -0.00529 -0.00529 -2.92264 D22 -0.00110 0.00000 0.00000 0.00094 0.00094 -0.00016 D23 2.09357 -0.00002 0.00000 0.00051 0.00052 2.09409 D24 -2.17991 -0.00006 0.00000 0.00004 0.00005 -2.17986 D25 2.17766 0.00007 0.00000 0.00190 0.00190 2.17956 D26 -2.01086 0.00004 0.00000 0.00147 0.00147 -2.00938 D27 -0.00115 0.00000 0.00000 0.00100 0.00100 -0.00015 D28 -2.09588 0.00003 0.00000 0.00149 0.00148 -2.09440 D29 -0.00121 0.00000 0.00000 0.00105 0.00105 -0.00016 D30 2.00850 -0.00003 0.00000 0.00058 0.00058 2.00908 D31 1.11665 -0.00018 0.00000 0.00281 0.00281 1.11946 D32 -1.64223 -0.00006 0.00000 -0.00227 -0.00227 -1.64449 D33 -0.60612 -0.00012 0.00000 0.00964 0.00964 -0.59648 D34 2.91818 0.00001 0.00000 0.00456 0.00457 2.92275 D35 3.07966 0.00003 0.00000 0.00301 0.00301 3.08267 D36 0.32078 0.00015 0.00000 -0.00206 -0.00206 0.31872 D37 -1.11561 0.00018 0.00000 -0.00370 -0.00370 -1.11931 D38 0.60698 0.00011 0.00000 -0.01038 -0.01038 0.59660 D39 -3.07894 -0.00003 0.00000 -0.00366 -0.00366 -3.08260 D40 1.64327 0.00005 0.00000 0.00137 0.00137 1.64464 D41 -2.91733 -0.00001 0.00000 -0.00530 -0.00530 -2.92263 D42 -0.32006 -0.00016 0.00000 0.00141 0.00142 -0.31864 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.016638 0.001800 NO RMS Displacement 0.005281 0.001200 NO Predicted change in Energy=-2.873528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100675 1.220798 -0.176751 2 6 0 1.427399 0.000952 0.412003 3 6 0 1.102301 -1.219408 -0.176597 4 6 0 -1.100682 -1.220808 -0.176740 5 6 0 -1.427397 -0.000957 0.412008 6 6 0 -1.102296 1.219398 -0.176601 7 1 0 1.325131 2.147906 0.344507 8 1 0 1.613409 0.001145 1.487177 9 1 0 -1.613403 -0.001143 1.487183 10 1 0 -1.113210 1.299732 -1.260453 11 1 0 -1.327923 2.146132 0.344818 12 1 0 1.111381 1.300974 -1.260618 13 1 0 1.327931 -2.146138 0.344828 14 1 0 1.113204 -1.299751 -1.260449 15 1 0 -1.111384 -1.300991 -1.260607 16 1 0 -1.325138 -2.147911 0.344525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440207 1.393348 0.000000 4 C 3.287463 2.868887 2.202984 0.000000 5 C 2.868880 2.854797 2.868877 1.393343 0.000000 6 C 2.202972 2.868871 3.287556 2.440207 1.393348 7 H 1.087023 2.150447 3.414675 4.183838 3.492647 8 H 2.125819 1.091146 2.125824 3.409997 3.225290 9 H 3.409991 3.225290 3.409895 2.125819 1.091146 10 H 2.466156 3.307360 3.525522 2.743668 2.141876 11 H 2.650730 3.492579 4.183865 3.414666 2.150442 12 H 1.086881 2.141865 2.743631 3.525251 3.307279 13 H 3.414667 2.150442 1.087024 2.650742 3.492585 14 H 2.743670 2.141878 1.086880 2.466161 3.307361 15 H 3.525247 3.307279 2.466198 1.086881 2.141867 16 H 4.183838 3.492653 2.650688 1.087023 2.150447 6 7 8 9 10 6 C 0.000000 7 H 2.650676 0.000000 8 H 3.409890 2.448955 0.000000 9 H 2.125824 3.815639 3.226813 0.000000 10 H 1.086880 3.039868 4.082922 3.080905 0.000000 11 H 1.087024 2.653055 3.815414 2.448936 1.827399 12 H 2.466194 1.827405 3.080903 4.082936 2.224591 13 H 4.183865 4.294044 2.448935 3.815420 4.517756 14 H 3.525518 3.808823 3.080906 4.082922 3.422606 15 H 2.743632 4.517509 4.082936 3.080905 2.600724 16 H 3.414675 5.047571 3.815646 2.448955 3.808821 11 12 13 14 15 11 H 0.000000 12 H 3.040053 0.000000 13 H 5.047489 3.808796 0.000000 14 H 4.517753 2.600725 1.827401 0.000000 15 H 3.808797 3.422120 3.040058 2.224589 0.000000 16 H 4.294044 4.517512 2.653069 3.039874 1.827406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101365 1.220180 0.177074 2 6 0 -1.427399 0.000150 -0.411681 3 6 0 -1.101612 -1.220027 0.176920 4 6 0 1.101372 -1.220181 0.177063 5 6 0 1.427398 -0.000146 -0.411686 6 6 0 1.101606 1.220025 0.176923 7 1 0 -1.326345 2.147161 -0.344184 8 1 0 -1.613409 0.000238 -1.486855 9 1 0 1.613404 -0.000227 -1.486860 10 1 0 1.112475 1.300365 1.260776 11 1 0 1.326710 2.146886 -0.344495 12 1 0 -1.112116 1.300350 1.260940 13 1 0 -1.326718 -2.146884 -0.344505 14 1 0 -1.112470 -1.300375 1.260772 15 1 0 1.112119 -1.300359 1.260929 16 1 0 1.326351 -2.147158 -0.344203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423638 3.5747870 2.2834778 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2320145586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3\631G calc for boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000221 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543091944 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088140 -0.000006200 0.000012683 2 6 0.000128481 -0.000003327 -0.000014160 3 6 0.000090164 0.000010257 0.000012045 4 6 -0.000089462 0.000007413 0.000013432 5 6 -0.000128484 0.000000617 -0.000014179 6 6 -0.000088808 -0.000009012 0.000011298 7 1 0.000027472 -0.000020197 -0.000012814 8 1 -0.000007247 -0.000000003 -0.000010556 9 1 0.000007223 -0.000000086 -0.000010565 10 1 -0.000013243 -0.000002613 0.000012721 11 1 -0.000026878 -0.000020039 -0.000012904 12 1 0.000013542 -0.000001825 0.000012891 13 1 0.000026768 0.000020097 -0.000013018 14 1 0.000013257 0.000002724 0.000012936 15 1 -0.000013594 0.000001939 0.000013108 16 1 -0.000027329 0.000020257 -0.000012915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128484 RMS 0.000039019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190689 RMS 0.000033428 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03702 0.00249 0.00747 0.00878 0.01301 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03974 0.04145 0.04424 0.05093 0.05419 Eigenvalues --- 0.05502 0.05567 0.05662 0.05891 0.06185 Eigenvalues --- 0.06855 0.07249 0.08019 0.11015 0.11046 Eigenvalues --- 0.12230 0.13665 0.18679 0.37747 0.37870 Eigenvalues --- 0.38200 0.38322 0.38580 0.38811 0.38825 Eigenvalues --- 0.38875 0.38883 0.38893 0.40932 0.46133 Eigenvalues --- 0.46420 0.54690 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56703 -0.56681 -0.12167 0.12160 0.12144 D34 D18 D38 D33 D5 1 -0.12135 0.11958 -0.11951 -0.11938 0.11931 RFO step: Lambda0=1.595473406D-11 Lambda=-2.16961150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123087 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16301 0.00019 0.00000 0.00692 0.00692 4.16994 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16304 0.00019 0.00000 0.00690 0.00690 4.16994 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08959 A3 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A4 1.77930 0.00002 0.00000 0.00013 0.00013 1.77943 A5 1.58076 -0.00001 0.00000 -0.00110 -0.00110 1.57966 A6 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A11 2.08936 -0.00002 0.00000 0.00023 0.00023 2.08959 A12 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A13 1.77936 0.00002 0.00000 0.00007 0.00007 1.77943 A14 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80688 0.00003 0.00000 -0.00055 -0.00054 1.80634 A17 1.58075 -0.00001 0.00000 -0.00109 -0.00109 1.57966 A18 1.77930 0.00002 0.00000 0.00013 0.00013 1.77943 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A21 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A26 1.58072 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A27 1.77936 0.00002 0.00000 0.00007 0.00007 1.77943 A28 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A29 2.08936 -0.00002 0.00000 0.00023 0.00023 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11946 -0.00003 0.00000 0.00087 0.00087 1.12033 D2 -1.64449 -0.00001 0.00000 -0.00084 -0.00084 -1.64533 D3 3.08267 0.00001 0.00000 0.00074 0.00074 3.08341 D4 0.31872 0.00003 0.00000 -0.00097 -0.00097 0.31775 D5 -0.59649 -0.00003 0.00000 0.00241 0.00241 -0.59408 D6 2.92274 -0.00001 0.00000 0.00070 0.00070 2.92344 D7 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00001 D8 -2.09440 0.00001 0.00000 0.00029 0.00029 -2.09412 D9 2.17956 0.00000 0.00000 0.00022 0.00022 2.17978 D10 -2.17986 0.00000 0.00000 0.00011 0.00011 -2.17975 D11 2.00908 0.00000 0.00000 0.00023 0.00023 2.00930 D12 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00001 D13 2.09409 0.00000 0.00000 0.00005 0.00005 2.09414 D14 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00001 D15 -2.00938 0.00000 0.00000 0.00010 0.00010 -2.00928 D16 -1.11931 0.00003 0.00000 -0.00103 -0.00103 -1.12034 D17 -3.08259 -0.00001 0.00000 -0.00083 -0.00083 -3.08342 D18 0.59659 0.00003 0.00000 -0.00252 -0.00252 0.59407 D19 1.64464 0.00001 0.00000 0.00068 0.00068 1.64532 D20 -0.31864 -0.00003 0.00000 0.00088 0.00088 -0.31776 D21 -2.92264 0.00001 0.00000 -0.00081 -0.00081 -2.92345 D22 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00001 D23 2.09409 0.00000 0.00000 0.00005 0.00005 2.09414 D24 -2.17986 0.00000 0.00000 0.00011 0.00011 -2.17975 D25 2.17956 0.00000 0.00000 0.00022 0.00022 2.17978 D26 -2.00938 0.00000 0.00000 0.00010 0.00010 -2.00928 D27 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00001 D28 -2.09440 0.00001 0.00000 0.00029 0.00029 -2.09412 D29 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00001 D30 2.00908 0.00000 0.00000 0.00023 0.00023 2.00930 D31 1.11946 -0.00003 0.00000 0.00087 0.00087 1.12033 D32 -1.64449 -0.00001 0.00000 -0.00084 -0.00084 -1.64533 D33 -0.59648 -0.00003 0.00000 0.00240 0.00240 -0.59408 D34 2.92275 -0.00001 0.00000 0.00069 0.00069 2.92344 D35 3.08267 0.00001 0.00000 0.00074 0.00074 3.08341 D36 0.31872 0.00003 0.00000 -0.00097 -0.00097 0.31775 D37 -1.11931 0.00003 0.00000 -0.00102 -0.00102 -1.12034 D38 0.59660 0.00003 0.00000 -0.00253 -0.00253 0.59407 D39 -3.08260 -0.00001 0.00000 -0.00083 -0.00083 -3.08342 D40 1.64464 0.00001 0.00000 0.00068 0.00068 1.64532 D41 -2.92263 0.00001 0.00000 -0.00082 -0.00082 -2.92345 D42 -0.31864 -0.00003 0.00000 0.00088 0.00088 -0.31776 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003678 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-1.084797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102516 1.220859 -0.176654 2 6 0 1.428456 0.000935 0.412111 3 6 0 1.104119 -1.219415 -0.176657 4 6 0 -1.102517 -1.220869 -0.176642 5 6 0 -1.428455 -0.000940 0.412116 6 6 0 -1.104119 1.219406 -0.176661 7 1 0 1.327043 2.147930 0.344567 8 1 0 1.614942 0.001056 1.487194 9 1 0 -1.614937 -0.001055 1.487199 10 1 0 -1.113808 1.299467 -1.260517 11 1 0 -1.329869 2.146187 0.344548 12 1 0 1.112104 1.300947 -1.260509 13 1 0 1.329872 -2.146193 0.344558 14 1 0 1.113804 -1.299484 -1.260512 15 1 0 -1.112109 -1.300964 -1.260496 16 1 0 -1.327044 -2.147936 0.344586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290016 2.871457 2.206637 0.000000 5 C 2.871456 2.856912 2.871457 1.393233 0.000000 6 C 2.206635 2.871456 3.290010 2.440275 1.393232 7 H 1.086989 2.150450 3.414731 4.186076 3.494993 8 H 2.125768 1.091137 2.125768 3.412629 3.227702 9 H 3.412628 3.227702 3.412636 2.125768 1.091137 10 H 2.468406 3.308622 3.526858 2.743539 2.141906 11 H 2.654125 3.495000 4.186076 3.414731 2.150451 12 H 1.086852 2.141907 2.743543 3.526878 3.308629 13 H 3.414731 2.150451 1.086989 2.654127 3.495002 14 H 2.743539 2.141906 1.086852 2.468407 3.308622 15 H 3.526878 3.308629 2.468405 1.086852 2.141907 16 H 4.186076 3.494995 2.654129 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412635 2.448989 0.000000 9 H 2.125768 3.818244 3.229879 0.000000 10 H 1.086852 3.042029 4.084343 3.080979 0.000000 11 H 1.086989 2.656913 3.818263 2.448992 1.827525 12 H 2.468404 1.827525 3.080979 4.084343 2.225913 13 H 4.186076 4.294124 2.448992 3.818265 4.518895 14 H 3.526857 3.808729 3.080979 4.084344 3.422982 15 H 2.743542 4.518911 4.084344 3.080979 2.600432 16 H 3.414731 5.049618 3.818246 2.448989 3.808729 11 12 13 14 15 11 H 0.000000 12 H 3.042018 0.000000 13 H 5.049628 3.808731 0.000000 14 H 4.518894 2.600432 1.827525 0.000000 15 H 3.808731 3.423020 3.042019 2.225914 0.000000 16 H 4.294124 4.518912 2.656916 3.042030 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103325 1.220132 0.177008 2 6 0 -1.428457 -0.000008 -0.411757 3 6 0 -1.103310 -1.220143 0.177011 4 6 0 1.103327 -1.220133 0.176997 5 6 0 1.428455 0.000011 -0.411762 6 6 0 1.103310 1.220142 0.177015 7 1 0 -1.328467 2.147054 -0.344213 8 1 0 -1.614942 -0.000010 -1.486840 9 1 0 1.614937 0.000020 -1.486845 10 1 0 1.112946 1.300210 1.260871 11 1 0 1.328446 2.147072 -0.344194 12 1 0 -1.112967 1.300214 1.260863 13 1 0 -1.328449 -2.147070 -0.344204 14 1 0 -1.112943 -1.300218 1.260866 15 1 0 1.112971 -1.300222 1.260851 16 1 0 1.328468 -2.147052 -0.344232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421893 3.5671182 2.2803276 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458695584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3\631G calc for boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003970 0.000001389 -0.000002216 2 6 0.000007492 -0.000000239 0.000007507 3 6 0.000004339 -0.000000991 -0.000002176 4 6 -0.000004151 -0.000001162 -0.000002127 5 6 -0.000007495 -0.000000071 0.000007507 6 6 -0.000004159 0.000001221 -0.000002265 7 1 -0.000000079 -0.000006023 -0.000002948 8 1 -0.000001517 -0.000000032 -0.000008482 9 1 0.000001518 0.000000006 -0.000008482 10 1 -0.000001544 -0.000000521 0.000005590 11 1 0.000000208 -0.000006033 -0.000002842 12 1 0.000001492 -0.000000591 0.000005565 13 1 -0.000000251 0.000005988 -0.000002826 14 1 0.000001518 0.000000505 0.000005577 15 1 -0.000001465 0.000000576 0.000005551 16 1 0.000000124 0.000005978 -0.000002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008482 RMS 0.000004031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008617 RMS 0.000002961 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03702 0.00249 0.00747 0.00884 0.01301 Eigenvalues --- 0.01496 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03974 0.04145 0.04424 0.05093 0.05419 Eigenvalues --- 0.05506 0.05567 0.05662 0.05891 0.06185 Eigenvalues --- 0.06881 0.07249 0.08037 0.11015 0.11046 Eigenvalues --- 0.12230 0.13665 0.18685 0.37747 0.37860 Eigenvalues --- 0.38200 0.38322 0.38580 0.38809 0.38811 Eigenvalues --- 0.38875 0.38883 0.38885 0.40932 0.46133 Eigenvalues --- 0.46420 0.54670 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 -0.56694 0.56687 0.12171 -0.12165 -0.12147 D34 D18 D38 D33 D5 1 0.12140 -0.11967 0.11952 0.11946 -0.11933 RFO step: Lambda0=1.911179548D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31775 0.00000 0.00000 -0.00004 -0.00004 0.31771 D5 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17978 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17975 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D16 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D19 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17978 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09412 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31775 0.00000 0.00000 -0.00004 -0.00004 0.31771 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.592212D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7245 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2707 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6666 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2058 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0383 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9841 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.892 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8906 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1247 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0007 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9854 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1233 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1907 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6671 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0378 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2701 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2064 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5014 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0006 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9854 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8906 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.892 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1233 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0007 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9841 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0007 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1247 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1901 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2707 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5009 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6666 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2058 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1907 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0378 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6671 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2701 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5014 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102516 1.220859 -0.176654 2 6 0 1.428456 0.000935 0.412111 3 6 0 1.104119 -1.219415 -0.176657 4 6 0 -1.102517 -1.220869 -0.176642 5 6 0 -1.428455 -0.000940 0.412116 6 6 0 -1.104119 1.219406 -0.176661 7 1 0 1.327043 2.147930 0.344567 8 1 0 1.614942 0.001056 1.487194 9 1 0 -1.614937 -0.001055 1.487199 10 1 0 -1.113808 1.299467 -1.260517 11 1 0 -1.329869 2.146187 0.344548 12 1 0 1.112104 1.300947 -1.260509 13 1 0 1.329872 -2.146193 0.344558 14 1 0 1.113804 -1.299484 -1.260512 15 1 0 -1.112109 -1.300964 -1.260496 16 1 0 -1.327044 -2.147936 0.344586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290016 2.871457 2.206637 0.000000 5 C 2.871456 2.856912 2.871457 1.393233 0.000000 6 C 2.206635 2.871456 3.290010 2.440275 1.393232 7 H 1.086989 2.150450 3.414731 4.186076 3.494993 8 H 2.125768 1.091137 2.125768 3.412629 3.227702 9 H 3.412628 3.227702 3.412636 2.125768 1.091137 10 H 2.468406 3.308622 3.526858 2.743539 2.141906 11 H 2.654125 3.495000 4.186076 3.414731 2.150451 12 H 1.086852 2.141907 2.743543 3.526878 3.308629 13 H 3.414731 2.150451 1.086989 2.654127 3.495002 14 H 2.743539 2.141906 1.086852 2.468407 3.308622 15 H 3.526878 3.308629 2.468405 1.086852 2.141907 16 H 4.186076 3.494995 2.654129 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412635 2.448989 0.000000 9 H 2.125768 3.818244 3.229879 0.000000 10 H 1.086852 3.042029 4.084343 3.080979 0.000000 11 H 1.086989 2.656913 3.818263 2.448992 1.827525 12 H 2.468404 1.827525 3.080979 4.084343 2.225913 13 H 4.186076 4.294124 2.448992 3.818265 4.518895 14 H 3.526857 3.808729 3.080979 4.084344 3.422982 15 H 2.743542 4.518911 4.084344 3.080979 2.600432 16 H 3.414731 5.049618 3.818246 2.448989 3.808729 11 12 13 14 15 11 H 0.000000 12 H 3.042018 0.000000 13 H 5.049628 3.808731 0.000000 14 H 4.518894 2.600432 1.827525 0.000000 15 H 3.808731 3.423020 3.042019 2.225914 0.000000 16 H 4.294124 4.518912 2.656916 3.042030 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103325 1.220132 0.177008 2 6 0 -1.428457 -0.000008 -0.411757 3 6 0 -1.103310 -1.220143 0.177011 4 6 0 1.103327 -1.220133 0.176997 5 6 0 1.428455 0.000011 -0.411762 6 6 0 1.103310 1.220142 0.177015 7 1 0 -1.328467 2.147054 -0.344213 8 1 0 -1.614942 -0.000010 -1.486840 9 1 0 1.614937 0.000020 -1.486845 10 1 0 1.112946 1.300210 1.260871 11 1 0 1.328446 2.147072 -0.344194 12 1 0 -1.112967 1.300214 1.260863 13 1 0 -1.328449 -2.147070 -0.344204 14 1 0 -1.112943 -1.300218 1.260866 15 1 0 1.112971 -1.300222 1.260851 16 1 0 1.328468 -2.147052 -0.344232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421893 3.5671182 2.2803276 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723792 0.566545 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566545 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092618 0.566544 -0.042817 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723792 0.566545 6 C 0.107708 -0.023315 -0.021190 -0.042817 0.566545 5.092616 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338320 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 Electronic spatial extent (au): = 605.5380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1350 YYYY= -319.1242 ZZZZ= -94.8292 XXXY= -0.0002 XXXZ= 0.0003 YYYX= 0.0001 YYYZ= -0.0004 ZZZX= 0.0002 ZZZY= -0.0004 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.251458695584D+02 E-N=-9.924391322611D+02 KE= 2.321693694301D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C6H10|SDS111|14-Mar -2014|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Titl e Card Required||0,1|C,1.1025159271,1.2208590576,-0.1766542924|C,1.428 4562903,0.0009348873,0.4121109428|C,1.1041191523,-1.219415449,-0.17665 66927|C,-1.102517416,-1.2208688826,-0.1766424732|C,-1.4284549603,-0.00 09404707,0.4121158334|C,-1.1041189577,1.2194055959,-0.1766609714|H,1.3 270430884,2.1479301203,0.3445672251|H,1.6149418283,0.0010563833,1.4871 937781|H,-1.6149369224,-0.0010547853,1.4871992875|H,-1.1138082856,1.29 9467304,-1.2605165149|H,-1.3298690865,2.1461865343,0.3445481314|H,1.11 2104198,1.3009469426,-1.2605087052|H,1.3298720206,-2.1461926906,0.3445 57822|H,1.1138043628,-1.2994842979,-1.2605117646|H,-1.1121089134,-1.30 09638116,-1.2604963532|H,-1.3270438457,-2.1479362878,0.3445858972||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=6.235e-009|RMSF=4 .031e-006|Dipole=0.,0.0000025,-0.0241236|Quadrupole=-3.4171522,1.72453 17,1.6926205,-0.0033877,0.0000086,0.0000002|PG=C01 [X(C6H10)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 13:35:32 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3\631G calc for boat.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1025159271,1.2208590576,-0.1766542924 C,0,1.4284562903,0.0009348873,0.4121109428 C,0,1.1041191523,-1.219415449,-0.1766566927 C,0,-1.102517416,-1.2208688826,-0.1766424732 C,0,-1.4284549603,-0.0009404707,0.4121158334 C,0,-1.1041189577,1.2194055959,-0.1766609714 H,0,1.3270430884,2.1479301203,0.3445672251 H,0,1.6149418283,0.0010563833,1.4871937781 H,0,-1.6149369224,-0.0010547853,1.4871992875 H,0,-1.1138082856,1.299467304,-1.2605165149 H,0,-1.3298690865,2.1461865343,0.3445481314 H,0,1.112104198,1.3009469426,-1.2605087052 H,0,1.3298720206,-2.1461926906,0.344557822 H,0,1.1138043628,-1.2994842979,-1.2605117646 H,0,-1.1121089134,-1.3009638116,-1.2604963532 H,0,-1.3270438457,-2.1479362878,0.3445858972 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9537 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4955 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7245 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5082 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4955 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9538 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5082 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9391 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7245 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1901 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2707 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6666 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2058 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0383 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5009 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9841 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.892 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8906 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1247 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0007 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9854 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0007 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1233 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1907 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6671 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0378 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2701 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2064 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5014 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0006 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9854 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8906 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.892 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1233 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0007 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9841 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0007 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1247 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1901 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2707 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0383 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5009 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6666 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2058 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1907 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0378 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6671 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2701 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5014 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2064 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102516 1.220859 -0.176654 2 6 0 1.428456 0.000935 0.412111 3 6 0 1.104119 -1.219415 -0.176657 4 6 0 -1.102517 -1.220869 -0.176642 5 6 0 -1.428455 -0.000940 0.412116 6 6 0 -1.104119 1.219406 -0.176661 7 1 0 1.327043 2.147930 0.344567 8 1 0 1.614942 0.001056 1.487194 9 1 0 -1.614937 -0.001055 1.487199 10 1 0 -1.113808 1.299467 -1.260517 11 1 0 -1.329869 2.146187 0.344548 12 1 0 1.112104 1.300947 -1.260509 13 1 0 1.329872 -2.146193 0.344558 14 1 0 1.113804 -1.299484 -1.260512 15 1 0 -1.112109 -1.300964 -1.260496 16 1 0 -1.327044 -2.147936 0.344586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290016 2.871457 2.206637 0.000000 5 C 2.871456 2.856912 2.871457 1.393233 0.000000 6 C 2.206635 2.871456 3.290010 2.440275 1.393232 7 H 1.086989 2.150450 3.414731 4.186076 3.494993 8 H 2.125768 1.091137 2.125768 3.412629 3.227702 9 H 3.412628 3.227702 3.412636 2.125768 1.091137 10 H 2.468406 3.308622 3.526858 2.743539 2.141906 11 H 2.654125 3.495000 4.186076 3.414731 2.150451 12 H 1.086852 2.141907 2.743543 3.526878 3.308629 13 H 3.414731 2.150451 1.086989 2.654127 3.495002 14 H 2.743539 2.141906 1.086852 2.468407 3.308622 15 H 3.526878 3.308629 2.468405 1.086852 2.141907 16 H 4.186076 3.494995 2.654129 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412635 2.448989 0.000000 9 H 2.125768 3.818244 3.229879 0.000000 10 H 1.086852 3.042029 4.084343 3.080979 0.000000 11 H 1.086989 2.656913 3.818263 2.448992 1.827525 12 H 2.468404 1.827525 3.080979 4.084343 2.225913 13 H 4.186076 4.294124 2.448992 3.818265 4.518895 14 H 3.526857 3.808729 3.080979 4.084344 3.422982 15 H 2.743542 4.518911 4.084344 3.080979 2.600432 16 H 3.414731 5.049618 3.818246 2.448989 3.808729 11 12 13 14 15 11 H 0.000000 12 H 3.042018 0.000000 13 H 5.049628 3.808731 0.000000 14 H 4.518894 2.600432 1.827525 0.000000 15 H 3.808731 3.423020 3.042019 2.225914 0.000000 16 H 4.294124 4.518912 2.656916 3.042030 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103325 1.220132 0.177008 2 6 0 -1.428457 -0.000008 -0.411757 3 6 0 -1.103310 -1.220143 0.177011 4 6 0 1.103327 -1.220133 0.176997 5 6 0 1.428455 0.000011 -0.411762 6 6 0 1.103310 1.220142 0.177015 7 1 0 -1.328467 2.147054 -0.344213 8 1 0 -1.614942 -0.000010 -1.486840 9 1 0 1.614937 0.000020 -1.486845 10 1 0 1.112946 1.300210 1.260871 11 1 0 1.328446 2.147072 -0.344194 12 1 0 -1.112967 1.300214 1.260863 13 1 0 -1.328449 -2.147070 -0.344204 14 1 0 -1.112943 -1.300218 1.260866 15 1 0 1.112971 -1.300222 1.260851 16 1 0 1.328468 -2.147052 -0.344232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421893 3.5671182 2.2803276 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458695584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\Attempt 3\631G calc for boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723792 0.566545 -0.023314 -0.041569 -0.023315 3 C -0.042817 0.566545 5.092615 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023314 0.107708 5.092616 0.566544 -0.042817 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723792 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042817 0.566544 5.092618 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338320 2 C -0.020186 3 C -0.338318 4 C -0.338318 5 C -0.020186 6 C -0.338320 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048437 APT charges: 1 1 C 0.081454 2 C -0.122097 3 C 0.081457 4 C 0.081456 5 C -0.122097 6 C 0.081455 7 H -0.008568 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013914 13 H -0.008568 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058971 2 C -0.117945 3 C 0.058974 4 C 0.058972 5 C -0.117945 6 C 0.058973 Electronic spatial extent (au): = 605.5380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1350 YYYY= -319.1242 ZZZZ= -94.8292 XXXY= -0.0002 XXXZ= 0.0003 YYYX= 0.0001 YYYZ= -0.0004 ZZZX= 0.0002 ZZZY= -0.0004 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.251458695584D+02 E-N=-9.924391316647D+02 KE= 2.321693692836D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 0.000 0.000 81.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3612 -8.4069 -0.0009 -0.0008 -0.0005 15.4597 Low frequencies --- 17.6107 135.6111 261.7007 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752331 1.2073859 0.5198268 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.3612 135.5552 261.7007 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3038 384.8868 401.5918 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2891 1.9970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9635 437.1307 747.4727 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.4254 783.1771 831.6866 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6888 1.7000 23.3336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9005 960.6717 981.8996 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4005 1013.0465 1020.1670 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4144 1040.7513 1080.0379 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1735 42.6367 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2983 1284.8459 1286.6872 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2339 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9517 1305.2591 1447.7166 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1357 1542.4924 1556.7189 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2145 1639.2741 3134.9666 Red. masses -- 1.8792 3.4707 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1717 3147.7951 3151.7701 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2679 3162.8981 3226.1206 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5543 5.2529 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2152 3237.4351 3241.2098 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2065 14.5818 48.4615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27292 505.93816 791.43946 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.52 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611753D-51 -51.213424 -117.923267 Total V=0 0.336890D+14 13.527488 31.148192 Vib (Bot) 0.144966D-63 -63.838734 -146.994118 Vib (Bot) 1 0.150179D+01 0.176610 0.406659 Vib (Bot) 2 0.741568D+00 -0.129849 -0.298989 Vib (Bot) 3 0.547494D+00 -0.261621 -0.602404 Vib (Bot) 4 0.468152D+00 -0.329613 -0.758963 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439935D+00 -0.356611 -0.821128 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798321D+01 0.902178 2.077341 Vib (V=0) 1 0.208284D+01 0.318656 0.733732 Vib (V=0) 2 0.139438D+01 0.144382 0.332453 Vib (V=0) 3 0.124145D+01 0.093930 0.216281 Vib (V=0) 4 0.118496D+01 0.073703 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153571 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003970 0.000001410 -0.000002235 2 6 0.000007492 -0.000000470 0.000007500 3 6 0.000004326 -0.000000978 -0.000002163 4 6 -0.000004140 -0.000001147 -0.000002115 5 6 -0.000007494 -0.000000306 0.000007499 6 6 -0.000004158 0.000001241 -0.000002284 7 1 -0.000000063 -0.000005958 -0.000002918 8 1 -0.000001514 0.000000002 -0.000008478 9 1 0.000001516 0.000000041 -0.000008479 10 1 -0.000001544 -0.000000507 0.000005550 11 1 0.000000191 -0.000005968 -0.000002812 12 1 0.000001491 -0.000000578 0.000005524 13 1 -0.000000265 0.000006058 -0.000002857 14 1 0.000001518 0.000000521 0.000005629 15 1 -0.000001465 0.000000591 0.000005603 16 1 0.000000139 0.000006048 -0.000002964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008479 RMS 0.000004031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008613 RMS 0.000002961 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 --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D34 D41 1 -0.57599 0.57599 0.11797 -0.11797 -0.11797 D21 D33 D5 D18 D38 1 0.11797 -0.11570 0.11570 0.11570 -0.11570 Angle between quadratic step and forces= 66.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D5 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D9 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D16 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D18 0.59407 0.00000 0.00000 -0.00008 -0.00008 0.59399 D19 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D26 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D40 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.649568D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7245 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2707 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6666 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2058 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0383 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9841 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.892 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8906 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1247 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0007 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9854 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1233 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1907 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6671 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0378 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2701 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2064 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5014 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0006 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9854 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8906 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.892 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1233 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0007 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9841 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0007 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1247 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1901 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2707 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5009 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6666 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2058 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1907 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0378 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6671 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2701 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5014 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 13:36:56 2014.