Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4032. 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. 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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 02-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ch airtsbernyopt.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- chairtsoptberny --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42242 0.08017 -1.4725 H -0.5575 1.14472 -1.51786 H -1.14095 -0.53092 -1.98238 C 0.64241 -0.48008 -0.77963 H 0.7263 -1.55242 -0.76907 C 1.60582 0.25268 -0.09969 H 2.40989 -0.22908 0.42103 H 1.57333 1.32589 -0.07561 C 0.5479 -0.15512 1.797 H 0.65406 -1.22314 1.83733 H 1.29539 0.43439 2.29037 C -0.51716 0.4364 1.13098 H -0.57111 1.5107 1.12421 C -1.5169 -0.26745 0.4733 H -2.31943 0.23788 -0.02705 H -1.51517 -1.3411 0.44668 Add virtual bond connecting atoms C9 and C6 Dist= 4.18D+00. Add virtual bond connecting atoms C9 and H7 Dist= 4.38D+00. Add virtual bond connecting atoms H11 and H7 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2594 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0757 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3883 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.2097 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.3164 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.2752 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0757 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3883 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4212 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1624 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 97.3508 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4163 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.8412 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 83.0885 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.8379 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.3071 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.855 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.4046 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.1589 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 89.4698 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4365 calculate D2E/DX2 analytically ! ! A14 A(8,6,9) 98.6667 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 84.2986 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 99.6959 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 87.692 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 82.929 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 84.8999 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 110.1982 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.4212 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.1624 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 121.4163 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 117.8379 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 124.3071 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 117.855 calculate D2E/DX2 analytically ! ! A27 A(1,14,12) 88.9196 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 83.5799 calculate D2E/DX2 analytically ! ! A29 A(1,14,16) 97.5668 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 121.4046 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 121.1589 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 117.4365 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 85.566 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -94.434 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.8703 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 54.9045 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 171.8279 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 175.4849 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -62.7403 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 54.183 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 53.7893 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 175.5641 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -67.5126 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.9979 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0002 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 99.8171 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -0.002 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -179.9998 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -80.1828 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) -108.4048 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,11) 71.593 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,10) 63.7271 calculate D2E/DX2 analytically ! ! D25 D(4,6,9,11) -178.8409 calculate D2E/DX2 analytically ! ! D26 D(4,6,9,12) -56.7899 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,10) -174.8063 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,11) -57.3742 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 64.6767 calculate D2E/DX2 analytically ! ! D30 D(6,7,9,11) -116.8394 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -82.9165 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 97.0835 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,13) -83.582 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,14) 96.4179 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,1) -98.1931 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,15) -179.9979 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,1) 81.8069 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,15) 0.002 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,16) 179.9998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422424 0.080171 -1.472500 2 1 0 -0.557504 1.144721 -1.517859 3 1 0 -1.140945 -0.530925 -1.982376 4 6 0 0.642411 -0.480079 -0.779634 5 1 0 0.726304 -1.552421 -0.769068 6 6 0 1.605823 0.252678 -0.099686 7 1 0 2.409892 -0.229077 0.421033 8 1 0 1.573331 1.325890 -0.075607 9 6 0 0.547896 -0.155117 1.796997 10 1 0 0.654055 -1.223140 1.837326 11 1 0 1.295390 0.434390 2.290371 12 6 0 -0.517162 0.436400 1.130981 13 1 0 -0.571112 1.510696 1.124211 14 6 0 -1.516898 -0.267453 0.473301 15 1 0 -2.319426 0.237882 -0.027046 16 1 0 -1.515174 -1.341095 0.446677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074044 0.000000 3 H 1.072233 1.834112 0.000000 4 C 1.388459 2.150523 2.151635 0.000000 5 H 2.116543 3.079518 2.449938 1.075671 0.000000 6 C 2.455232 2.736227 3.421007 1.388317 2.116603 7 H 3.420982 3.801587 4.298364 2.151416 2.449908 8 H 2.736086 2.579413 3.801424 2.150300 3.079451 9 C 3.418551 3.728238 4.156571 2.598761 2.927281 10 H 3.716501 4.281578 4.276835 2.720433 2.628105 11 H 4.151573 4.294229 5.012378 3.269184 3.692079 12 C 2.629447 2.742207 3.319310 2.415573 3.018577 13 H 2.968403 2.667331 3.760826 3.010058 3.827595 14 C 2.259393 2.622859 2.498221 2.505528 2.868202 15 H 2.390152 2.479768 2.408983 3.139161 3.610022 16 H 2.626279 3.309957 2.587803 2.626853 2.558695 6 7 8 9 10 6 C 0.000000 7 H 1.072270 0.000000 8 H 1.073974 1.834232 0.000000 9 C 2.209731 2.316415 2.598373 0.000000 10 H 2.614558 2.465160 3.316917 1.074044 0.000000 11 H 2.416973 2.275243 2.543595 1.072233 1.834112 12 C 2.460764 3.084563 2.572393 1.388459 2.150523 13 H 2.796351 3.522450 2.464214 2.116543 3.079518 14 C 3.217178 3.927325 3.519880 2.455232 2.736227 15 H 3.925949 4.773392 4.042236 3.420982 3.801587 16 H 3.546723 4.079630 4.113933 2.736086 2.579413 11 12 13 14 15 11 H 0.000000 12 C 2.151635 0.000000 13 H 2.449938 1.075671 0.000000 14 C 3.421007 1.388317 2.116603 0.000000 15 H 4.298364 2.151416 2.449908 1.072270 0.000000 16 H 3.801424 2.150300 3.079451 1.073974 1.834232 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 1.652713 -0.428630 0.195962 2 1 0 1.697706 -0.345600 1.265846 3 1 0 2.491966 -0.064540 -0.363303 4 6 0 0.549130 -0.986329 -0.435619 5 1 0 0.560506 -1.042981 -1.509737 6 6 0 -0.567880 -1.475582 0.227965 7 1 0 -1.395629 -1.897412 -0.307435 8 1 0 -0.635201 -1.445504 1.299404 9 6 0 -1.635697 0.405078 -0.225684 10 1 0 -1.661465 0.344399 -1.297702 11 1 0 -2.474229 0.007856 0.311683 12 6 0 -0.556910 0.976358 0.435888 13 1 0 -0.586882 1.009164 1.510641 14 6 0 0.557731 1.507936 -0.198480 15 1 0 1.365807 1.938600 0.359467 16 1 0 0.642903 1.503036 -1.269060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5434100 4.0843401 2.5506172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5692738387 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724642. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.546368789 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700978. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 8.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 7.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-10 5.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-12 3.80D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17825 -11.17381 -11.16748 -11.16193 -11.15479 Alpha occ. eigenvalues -- -11.15401 -1.10440 -1.02443 -0.95196 -0.87249 Alpha occ. eigenvalues -- -0.76215 -0.75968 -0.65065 -0.63750 -0.61309 Alpha occ. eigenvalues -- -0.58468 -0.54495 -0.51504 -0.50994 -0.49505 Alpha occ. eigenvalues -- -0.49435 -0.28265 -0.26773 Alpha virt. eigenvalues -- 0.12498 0.20491 0.26373 0.26736 0.27378 Alpha virt. eigenvalues -- 0.30070 0.32201 0.33663 0.36806 0.37703 Alpha virt. eigenvalues -- 0.38042 0.38321 0.43476 0.52647 0.55301 Alpha virt. eigenvalues -- 0.57280 0.61885 0.87839 0.88209 0.91757 Alpha virt. eigenvalues -- 0.94965 0.96310 1.01410 1.04044 1.06402 Alpha virt. eigenvalues -- 1.06787 1.08959 1.10887 1.13684 1.18026 Alpha virt. eigenvalues -- 1.22375 1.29465 1.30035 1.32848 1.35172 Alpha virt. eigenvalues -- 1.35228 1.38197 1.41573 1.41954 1.42808 Alpha virt. eigenvalues -- 1.47862 1.55515 1.58561 1.65767 1.74378 Alpha virt. eigenvalues -- 1.81767 1.83791 2.09965 2.21870 2.29854 Alpha virt. eigenvalues -- 2.63759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323753 0.396669 0.392030 0.478893 -0.038200 -0.093982 2 H 0.396669 0.461576 -0.020864 -0.051536 0.001849 0.001750 3 H 0.392030 -0.020864 0.451827 -0.046100 -0.001362 0.002411 4 C 0.478893 -0.051536 -0.046100 5.400870 0.405468 0.467669 5 H -0.038200 0.001849 -0.001362 0.405468 0.450598 -0.038509 6 C -0.093982 0.001750 0.002411 0.467669 -0.038509 5.393897 7 H 0.002407 0.000009 -0.000044 -0.045741 -0.001337 0.394118 8 H 0.001679 0.001433 0.000014 -0.051575 0.001861 0.398521 9 C -0.011238 0.000249 0.000010 -0.064121 0.000549 0.044150 10 H 0.000257 0.000004 0.000000 -0.000642 0.000659 -0.007896 11 H 0.000023 0.000000 0.000000 0.000847 0.000022 -0.008279 12 C -0.058034 -0.000767 0.000693 -0.162009 0.000839 -0.090117 13 H 0.000678 0.000554 0.000015 0.000820 0.000021 0.000132 14 C 0.032387 -0.007149 -0.005025 -0.080320 0.000580 -0.024174 15 H -0.006894 -0.000368 -0.001138 -0.000185 0.000031 0.000139 16 H -0.007638 0.000382 -0.000080 -0.001883 0.000468 0.000571 7 8 9 10 11 12 1 C 0.002407 0.001679 -0.011238 0.000257 0.000023 -0.058034 2 H 0.000009 0.001433 0.000249 0.000004 0.000000 -0.000767 3 H -0.000044 0.000014 0.000010 0.000000 0.000000 0.000693 4 C -0.045741 -0.051575 -0.064121 -0.000642 0.000847 -0.162009 5 H -0.001337 0.001861 0.000549 0.000659 0.000022 0.000839 6 C 0.394118 0.398521 0.044150 -0.007896 -0.008279 -0.090117 7 H 0.453194 -0.020085 -0.010170 -0.000360 -0.001801 -0.000251 8 H -0.020085 0.463274 -0.009299 0.000435 -0.000066 -0.002261 9 C -0.010170 -0.009299 5.349193 0.395657 0.391808 0.460545 10 H -0.000360 0.000435 0.395657 0.457014 -0.020374 -0.050389 11 H -0.001801 -0.000066 0.391808 -0.020374 0.450615 -0.045978 12 C -0.000251 -0.002261 0.460545 -0.050389 -0.045978 5.408259 13 H 0.000054 0.000596 -0.039798 0.001839 -0.001287 0.405500 14 C 0.000162 0.000616 -0.093806 0.001801 0.002408 0.486067 15 H 0.000000 -0.000004 0.002431 0.000011 -0.000044 -0.046363 16 H -0.000004 0.000002 0.001578 0.001439 0.000012 -0.052789 13 14 15 16 1 C 0.000678 0.032387 -0.006894 -0.007638 2 H 0.000554 -0.007149 -0.000368 0.000382 3 H 0.000015 -0.005025 -0.001138 -0.000080 4 C 0.000820 -0.080320 -0.000185 -0.001883 5 H 0.000021 0.000580 0.000031 0.000468 6 C 0.000132 -0.024174 0.000139 0.000571 7 H 0.000054 0.000162 0.000000 -0.000004 8 H 0.000596 0.000616 -0.000004 0.000002 9 C -0.039798 -0.093806 0.002431 0.001578 10 H 0.001839 0.001801 0.000011 0.001439 11 H -0.001287 0.002408 -0.000044 0.000012 12 C 0.405500 0.486067 -0.046363 -0.052789 13 H 0.450562 -0.037032 -0.001401 0.001873 14 C -0.037032 5.363086 0.394866 0.399540 15 H -0.001401 0.394866 0.455446 -0.020701 16 H 0.001873 0.399540 -0.020701 0.467587 Mulliken charges: 1 1 C -0.412790 2 H 0.216212 3 H 0.227613 4 C -0.250454 5 H 0.216464 6 C -0.440402 7 H 0.229850 8 H 0.214860 9 C -0.417739 10 H 0.220545 11 H 0.232092 12 C -0.252944 13 H 0.216875 14 C -0.434005 15 H 0.224178 16 H 0.209644 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031035 4 C -0.033990 6 C 0.004308 9 C 0.034899 12 C -0.036070 14 C -0.000182 APT charges: 1 1 C -0.853042 2 H 0.383701 3 H 0.511839 4 C -0.476618 5 H 0.435624 6 C -0.859290 7 H 0.480578 8 H 0.377243 9 C -0.842577 10 H 0.388266 11 H 0.503660 12 C -0.471724 13 H 0.433859 14 C -0.874062 15 H 0.485620 16 H 0.376926 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042498 4 C -0.040994 6 C -0.001470 9 C 0.049349 12 C -0.037866 14 C -0.011517 Electronic spatial extent (au): = 561.5202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1213 Y= -0.0772 Z= -0.0041 Tot= 0.1438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9709 YY= -46.0010 ZZ= -35.6520 XY= 4.7193 XZ= 0.2394 YZ= -0.1070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5704 YY= -6.4597 ZZ= 3.8893 XY= 4.7193 XZ= 0.2394 YZ= -0.1070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1703 YYY= -0.0233 ZZZ= -0.0117 XYY= -0.0350 XXY= -0.2276 XXZ= -0.1166 XZZ= -0.0389 YZZ= -0.0053 YYZ= -0.0619 XYZ= 0.0961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.8724 YYYY= -364.1212 ZZZZ= -91.9186 XXXY= 20.4823 XXXZ= -2.3438 YYYX= 19.5011 YYYZ= 1.1789 ZZZX= 0.7099 ZZZY= -0.5457 XXYY= -117.6267 XXZZ= -71.8285 YYZZ= -69.4116 XXYZ= 0.5917 YYXZ= 1.7990 ZZXY= 2.2528 N-N= 2.325692738387D+02 E-N=-1.003341064218D+03 KE= 2.312317777902D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.557 6.452 66.383 3.749 -6.184 50.983 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 0.011203318 -0.023531861 0.038235714 2 1 0.003231048 -0.001263564 -0.005011897 3 1 0.005644273 0.000379286 -0.006874972 4 6 0.049461437 0.009911647 -0.085831055 5 1 -0.000622965 0.000718512 0.000719295 6 6 -0.022378151 -0.027647376 0.011626966 7 1 0.008390132 0.000426006 -0.014241541 8 1 0.004514049 -0.001547349 -0.004675429 9 6 -0.003815943 0.024593519 -0.038102476 10 1 -0.002813821 0.001294990 0.004722944 11 1 -0.007472798 -0.000391008 0.010073649 12 6 -0.062539896 -0.010283106 0.079193132 13 1 0.000542139 -0.000811178 -0.000525734 14 6 0.026507113 0.026787308 -0.004921995 15 1 -0.005905825 -0.000182983 0.011006438 16 1 -0.003944111 0.001547156 0.004606962 ------------------------------------------------------------------- Cartesian Forces: Max 0.085831055 RMS 0.024186374 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039445120 RMS 0.010782535 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06656 -0.00102 0.00903 0.01252 0.01356 Eigenvalues --- 0.01578 0.01725 0.01874 0.02432 0.02959 Eigenvalues --- 0.03281 0.03560 0.03922 0.04043 0.04964 Eigenvalues --- 0.05981 0.06236 0.06439 0.06869 0.06984 Eigenvalues --- 0.07315 0.08671 0.10773 0.13251 0.14157 Eigenvalues --- 0.14700 0.14981 0.18587 0.33202 0.36185 Eigenvalues --- 0.38318 0.39037 0.39090 0.39685 0.39749 Eigenvalues --- 0.39876 0.39930 0.40303 0.40494 0.44046 Eigenvalues --- 0.47373 0.53649 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 D22 1 0.51186 -0.43481 0.26368 0.21570 -0.17961 D43 D40 D38 D37 R10 1 0.17095 0.16889 0.16722 0.16515 -0.16428 RFO step: Lambda0=7.784992929D-04 Lambda=-5.98252512D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.05886666 RMS(Int)= 0.00347080 Iteration 2 RMS(Cart)= 0.00284385 RMS(Int)= 0.00217819 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00217818 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 -0.00145 0.00000 -0.00335 -0.00335 2.02630 R2 2.02623 -0.00073 0.00000 0.00069 0.00069 2.02691 R3 2.62381 -0.02580 0.00000 -0.00297 -0.00238 2.62143 R4 4.26963 0.03945 0.00000 -0.11099 -0.11185 4.15779 R5 2.03272 -0.00076 0.00000 -0.00185 -0.00185 2.03087 R6 2.62354 -0.01837 0.00000 -0.01452 -0.01392 2.60961 R7 2.02630 -0.01002 0.00000 -0.00737 -0.00641 2.01989 R8 2.02952 -0.00179 0.00000 -0.00195 -0.00195 2.02756 R9 4.17579 0.01655 0.00000 -0.08524 -0.08129 4.09450 R10 4.37739 0.01591 0.00000 0.05232 0.05085 4.42824 R11 4.29959 0.01177 0.00000 0.06844 0.06697 4.36655 R12 2.02965 -0.00139 0.00000 -0.00296 -0.00296 2.02668 R13 2.02623 -0.00530 0.00000 -0.00161 -0.00241 2.02382 R14 2.62381 -0.01449 0.00000 -0.00799 -0.00857 2.61523 R15 2.03272 -0.00083 0.00000 -0.00153 -0.00153 2.03119 R16 2.62354 -0.02640 0.00000 -0.00989 -0.01048 2.61306 R17 2.02630 -0.00080 0.00000 0.00088 0.00088 2.02718 R18 2.02952 -0.00167 0.00000 -0.00294 -0.00294 2.02658 A1 2.04939 -0.00003 0.00000 0.00034 -0.00015 2.04924 A2 2.11468 0.00087 0.00000 -0.00015 -0.00196 2.11273 A3 1.69909 -0.01193 0.00000 -0.04394 -0.04433 1.65476 A4 2.11911 -0.00085 0.00000 -0.00020 -0.00648 2.11263 A5 1.56802 0.00683 0.00000 0.06067 0.05863 1.62666 A6 1.45017 0.01704 0.00000 0.10067 0.10474 1.55490 A7 2.05666 0.00221 0.00000 0.01907 0.01945 2.07611 A8 2.16957 -0.00455 0.00000 -0.04598 -0.05052 2.11905 A9 2.05696 0.00234 0.00000 0.02691 0.02731 2.08427 A10 2.11891 0.00274 0.00000 0.02419 0.02126 2.14017 A11 2.11462 0.00221 0.00000 -0.00173 -0.00320 2.11143 A12 1.56154 0.00796 0.00000 0.05094 0.05409 1.61564 A13 2.04965 -0.00495 0.00000 -0.02245 -0.02212 2.02753 A14 1.72206 -0.00763 0.00000 -0.03667 -0.03720 1.68485 A15 1.47129 0.00219 0.00000 -0.03415 -0.03269 1.43860 A16 1.74002 -0.00863 0.00000 -0.03861 -0.03973 1.70030 A17 1.53051 -0.00079 0.00000 0.03839 0.03791 1.56843 A18 1.44738 0.01832 0.00000 0.08474 0.08805 1.53543 A19 1.48178 -0.00407 0.00000 -0.00977 -0.00951 1.47228 A20 1.92332 0.01417 0.00000 0.08260 0.08363 2.00695 A21 2.04939 -0.00002 0.00000 -0.00400 -0.00409 2.04530 A22 2.11468 0.00246 0.00000 0.00371 0.00176 2.11644 A23 2.11911 -0.00244 0.00000 0.00029 -0.00226 2.11685 A24 2.05666 0.00110 0.00000 0.01647 0.01775 2.07441 A25 2.16957 -0.00247 0.00000 -0.03775 -0.04330 2.12627 A26 2.05696 0.00137 0.00000 0.02128 0.02267 2.07963 A27 1.55194 0.00306 0.00000 0.05344 0.05766 1.60960 A28 1.45875 0.01849 0.00000 0.10633 0.10487 1.56361 A29 1.70286 -0.01109 0.00000 -0.03550 -0.03700 1.66587 A30 2.11891 -0.00119 0.00000 0.00308 -0.00300 2.11591 A31 2.11462 0.00208 0.00000 0.00041 -0.00190 2.11273 A32 2.04965 -0.00090 0.00000 -0.00348 -0.00435 2.04530 D1 -3.14159 0.00138 0.00000 0.05731 0.05835 -3.08324 D2 0.00000 0.01911 0.00000 0.15273 0.15192 0.15193 D3 0.00000 -0.01358 0.00000 -0.08585 -0.08574 -0.08574 D4 -3.14159 0.00415 0.00000 0.00956 0.00784 -3.13376 D5 1.49341 0.00524 0.00000 0.04864 0.04729 1.54069 D6 -1.64818 0.02298 0.00000 0.14405 0.14086 -1.50733 D7 -1.16711 0.00159 0.00000 0.03974 0.03666 -1.13045 D8 0.95826 -0.00175 0.00000 0.02538 0.02735 0.98561 D9 2.99896 -0.00031 0.00000 0.03372 0.03353 3.03249 D10 3.06279 0.00140 0.00000 0.03347 0.03275 3.09554 D11 -1.09503 -0.00194 0.00000 0.01912 0.02344 -1.07159 D12 0.94567 -0.00050 0.00000 0.02745 0.02961 0.97529 D13 0.93880 0.00457 0.00000 0.05029 0.04413 0.98293 D14 3.06417 0.00123 0.00000 0.03593 0.03481 3.09898 D15 -1.17832 0.00267 0.00000 0.04426 0.04099 -1.13732 D16 3.14156 -0.01587 0.00000 -0.04828 -0.04510 3.09646 D17 0.00000 -0.01940 0.00000 -0.14545 -0.14554 -0.14554 D18 1.74214 -0.02326 0.00000 -0.15742 -0.15638 1.58575 D19 -0.00004 0.00187 0.00000 0.04715 0.04890 0.04886 D20 -3.14159 -0.00166 0.00000 -0.05002 -0.05154 3.09005 D21 -1.39945 -0.00553 0.00000 -0.06199 -0.06238 -1.46184 D22 -1.89202 -0.00667 0.00000 -0.07688 -0.08050 -1.97252 D23 1.24953 -0.00327 0.00000 0.01681 0.01544 1.26497 D24 1.11225 -0.00292 0.00000 -0.05367 -0.05169 1.06056 D25 -3.12136 -0.00345 0.00000 -0.05282 -0.05197 3.10985 D26 -0.99117 -0.00809 0.00000 -0.06972 -0.06483 -1.05600 D27 -3.05094 0.00007 0.00000 -0.04963 -0.04969 -3.10064 D28 -1.00137 -0.00046 0.00000 -0.04878 -0.04997 -1.05134 D29 1.12882 -0.00510 0.00000 -0.06569 -0.06284 1.06599 D30 -2.03923 -0.00509 0.00000 -0.07557 -0.07740 -2.11663 D31 -1.44717 -0.00195 0.00000 -0.04660 -0.04603 -1.49320 D32 1.69443 -0.01675 0.00000 -0.12991 -0.12827 1.56616 D33 -1.45878 0.00260 0.00000 -0.00847 -0.00781 -1.46660 D34 1.68281 -0.01220 0.00000 -0.09177 -0.09005 1.59276 D35 3.14159 -0.00261 0.00000 -0.05159 -0.05246 3.08913 D36 0.00000 -0.01741 0.00000 -0.13489 -0.13470 -0.13470 D37 0.00000 0.00916 0.00000 0.05245 0.05332 0.05332 D38 3.14159 -0.00564 0.00000 -0.03085 -0.02891 3.11268 D39 -1.71379 0.02835 0.00000 0.15113 0.15052 -1.56327 D40 -3.14156 0.00458 0.00000 -0.00674 -0.00765 3.13398 D41 0.00000 0.01737 0.00000 0.14209 0.14220 0.14220 D42 1.42780 0.01355 0.00000 0.06781 0.06805 1.49585 D43 0.00004 -0.01022 0.00000 -0.09006 -0.09012 -0.09009 D44 3.14159 0.00257 0.00000 0.05878 0.05972 -3.08187 Item Value Threshold Converged? Maximum Force 0.039445 0.000450 NO RMS Force 0.010783 0.000300 NO Maximum Displacement 0.187636 0.001800 NO RMS Displacement 0.059384 0.001200 NO Predicted change in Energy=-3.530108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410633 0.039672 -1.423850 2 1 0 -0.531614 1.104735 -1.451634 3 1 0 -1.109258 -0.551441 -1.983289 4 6 0 0.701306 -0.538868 -0.829536 5 1 0 0.815453 -1.606775 -0.868360 6 6 0 1.600671 0.213378 -0.099957 7 1 0 2.441346 -0.218271 0.399490 8 1 0 1.538370 1.284361 -0.082178 9 6 0 0.530845 -0.126666 1.753282 10 1 0 0.622202 -1.195080 1.771905 11 1 0 1.272314 0.437123 2.281793 12 6 0 -0.565367 0.490492 1.176504 13 1 0 -0.641352 1.561677 1.222477 14 6 0 -1.511633 -0.221947 0.463016 15 1 0 -2.361462 0.265185 0.025692 16 1 0 -1.496732 -1.294052 0.441769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072273 0.000000 3 H 1.072597 1.832826 0.000000 4 C 1.387200 2.146749 2.146962 0.000000 5 H 2.126650 3.083355 2.461972 1.074691 0.000000 6 C 2.414169 2.677347 3.387566 1.380948 2.126022 7 H 3.394832 3.743727 4.288989 2.154304 2.485743 8 H 2.673564 2.488475 3.740899 2.140884 3.082102 9 C 3.317863 3.593974 4.102723 2.621053 3.024026 10 H 3.578297 4.124518 4.184939 2.684096 2.679149 11 H 4.089262 4.199802 4.983982 3.310435 3.782817 12 C 2.643675 2.699174 3.371310 2.586163 3.238311 13 H 3.061499 2.715088 3.867963 3.228897 4.066075 14 C 2.200207 2.527135 2.500977 2.582292 3.017555 15 H 2.440853 2.497134 2.504176 3.280010 3.794252 16 H 2.537511 3.204779 2.565641 2.649131 2.675898 6 7 8 9 10 6 C 0.000000 7 H 1.068878 0.000000 8 H 1.072940 1.818040 0.000000 9 C 2.166715 2.343321 2.524880 0.000000 10 H 2.538705 2.479307 3.228718 1.072475 0.000000 11 H 2.414666 2.310680 2.525264 1.070961 1.829404 12 C 2.529400 3.185344 2.576862 1.383921 2.146154 13 H 2.931452 3.653566 2.555429 2.122805 3.081907 14 C 3.192630 3.953491 3.445101 2.417764 2.685783 15 H 3.964464 4.841531 4.032251 3.391690 3.752851 16 H 3.487080 4.082591 4.016788 2.682151 2.503786 11 12 13 14 15 11 H 0.000000 12 C 2.145130 0.000000 13 H 2.459449 1.074860 0.000000 14 C 3.390086 1.382770 2.124967 0.000000 15 H 4.280641 2.145015 2.464136 1.072735 0.000000 16 H 3.748370 2.142866 3.081618 1.072419 1.830874 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 1.641744 -0.162414 0.231043 2 1 0 1.609548 -0.013216 1.292397 3 1 0 2.477877 0.248724 -0.300287 4 6 0 0.731191 -0.995511 -0.402334 5 1 0 0.827590 -1.163450 -1.459435 6 6 0 -0.352998 -1.521656 0.272000 7 1 0 -1.088138 -2.132487 -0.206492 8 1 0 -0.449863 -1.409478 1.334654 9 6 0 -1.623491 0.148004 -0.269049 10 1 0 -1.571361 0.022662 -1.332898 11 1 0 -2.444640 -0.315617 0.238620 12 6 0 -0.738769 0.974826 0.400927 13 1 0 -0.856462 1.110246 1.460708 14 6 0 0.344420 1.552213 -0.235769 15 1 0 1.020407 2.197264 0.291213 16 1 0 0.462465 1.482585 -1.299395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147235 4.0992930 2.5489380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5330891998 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996982 0.025932 0.014067 -0.071816 Ang= 8.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.580796239 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0014 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 0.002044494 -0.023560464 0.031187904 2 1 0.003158490 -0.000593617 -0.005880654 3 1 0.003591484 0.001572116 -0.005781458 4 6 0.030486493 0.014921768 -0.057193538 5 1 -0.000017650 0.000561837 0.000432895 6 6 -0.016223473 -0.022321902 0.017386960 7 1 0.009511907 -0.001659651 -0.011868991 8 1 0.003711222 -0.000715660 -0.005303447 9 6 0.001684308 0.024379051 -0.031288876 10 1 -0.002909016 0.000637590 0.005009337 11 1 -0.005134068 -0.000596735 0.009912075 12 6 -0.039094480 -0.014808484 0.055500727 13 1 0.000064172 -0.000596608 -0.000262225 14 6 0.017658445 0.023412185 -0.014838646 15 1 -0.004566420 -0.001375536 0.007948591 16 1 -0.003965907 0.000744110 0.005039346 ------------------------------------------------------------------- Cartesian Forces: Max 0.057193538 RMS 0.017772233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021181551 RMS 0.006788068 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06641 0.00583 0.00895 0.01258 0.01355 Eigenvalues --- 0.01577 0.01715 0.01872 0.02428 0.02956 Eigenvalues --- 0.03277 0.03547 0.03923 0.04089 0.04970 Eigenvalues --- 0.05971 0.06227 0.06428 0.06853 0.06953 Eigenvalues --- 0.07288 0.08645 0.10751 0.13242 0.14195 Eigenvalues --- 0.14646 0.14911 0.18373 0.33131 0.36156 Eigenvalues --- 0.38294 0.39040 0.39084 0.39684 0.39748 Eigenvalues --- 0.39877 0.39929 0.40303 0.40495 0.44023 Eigenvalues --- 0.47390 0.53700 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 D22 1 -0.50949 0.43939 -0.26596 -0.21780 0.18243 D38 D43 D40 D37 R10 1 -0.16902 -0.16856 -0.16757 -0.16581 0.16371 RFO step: Lambda0=2.626029216D-04 Lambda=-3.73103705D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.05171290 RMS(Int)= 0.00277234 Iteration 2 RMS(Cart)= 0.00222221 RMS(Int)= 0.00198061 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00198060 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00198060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02630 -0.00079 0.00000 -0.00202 -0.00202 2.02428 R2 2.02691 -0.00019 0.00000 0.00099 0.00099 2.02790 R3 2.62143 -0.01345 0.00000 -0.00282 -0.00260 2.61883 R4 4.15779 0.02118 0.00000 -0.09090 -0.09159 4.06620 R5 2.03087 -0.00058 0.00000 -0.00095 -0.00095 2.02992 R6 2.60961 -0.00797 0.00000 -0.00816 -0.00810 2.60151 R7 2.01989 -0.00460 0.00000 -0.00225 -0.00151 2.01837 R8 2.02756 -0.00102 0.00000 -0.00139 -0.00139 2.02617 R9 4.09450 0.00817 0.00000 -0.06012 -0.05730 4.03720 R10 4.42824 0.01037 0.00000 0.07827 0.07747 4.50571 R11 4.36655 0.00924 0.00000 0.12323 0.12191 4.48846 R12 2.02668 -0.00080 0.00000 -0.00186 -0.00186 2.02482 R13 2.02382 -0.00224 0.00000 0.00009 -0.00021 2.02362 R14 2.61523 -0.00710 0.00000 -0.00831 -0.00854 2.60669 R15 2.03119 -0.00061 0.00000 -0.00102 -0.00102 2.03017 R16 2.61306 -0.01224 0.00000 -0.00345 -0.00352 2.60954 R17 2.02718 -0.00025 0.00000 0.00107 0.00107 2.02825 R18 2.02658 -0.00090 0.00000 -0.00182 -0.00182 2.02476 A1 2.04924 -0.00037 0.00000 -0.00493 -0.00666 2.04258 A2 2.11273 -0.00034 0.00000 -0.00608 -0.00943 2.10330 A3 1.65476 -0.00660 0.00000 -0.02056 -0.02027 1.63449 A4 2.11263 -0.00079 0.00000 -0.00876 -0.01528 2.09735 A5 1.62666 0.00490 0.00000 0.05902 0.05818 1.68483 A6 1.55490 0.01204 0.00000 0.10027 0.10208 1.65699 A7 2.07611 0.00087 0.00000 0.00805 0.00845 2.08456 A8 2.11905 -0.00256 0.00000 -0.02736 -0.03220 2.08685 A9 2.08427 0.00073 0.00000 0.01147 0.01180 2.09607 A10 2.14017 0.00199 0.00000 0.01195 0.00829 2.14845 A11 2.11143 0.00039 0.00000 -0.00624 -0.00813 2.10330 A12 1.61564 0.00605 0.00000 0.05198 0.05326 1.66890 A13 2.02753 -0.00279 0.00000 -0.01522 -0.01550 2.01203 A14 1.68485 -0.00462 0.00000 -0.02603 -0.02583 1.65902 A15 1.43860 0.00028 0.00000 -0.04543 -0.04452 1.39408 A16 1.70030 -0.00510 0.00000 -0.02655 -0.02679 1.67351 A17 1.56843 0.00057 0.00000 0.04230 0.04160 1.61003 A18 1.53543 0.01258 0.00000 0.09108 0.09299 1.62843 A19 1.47228 -0.00234 0.00000 -0.00629 -0.00581 1.46647 A20 2.00695 0.01019 0.00000 0.08306 0.08369 2.09064 A21 2.04530 -0.00046 0.00000 -0.00786 -0.00855 2.03674 A22 2.11644 0.00028 0.00000 -0.00527 -0.00811 2.10834 A23 2.11685 -0.00069 0.00000 0.00193 -0.00158 2.11527 A24 2.07441 0.00055 0.00000 0.01007 0.01066 2.08507 A25 2.12627 -0.00196 0.00000 -0.02867 -0.03391 2.09236 A26 2.07963 0.00068 0.00000 0.01197 0.01275 2.09238 A27 1.60960 0.00349 0.00000 0.05995 0.06232 1.67192 A28 1.56361 0.01223 0.00000 0.10087 0.10018 1.66379 A29 1.66587 -0.00641 0.00000 -0.02081 -0.02127 1.64460 A30 2.11591 -0.00086 0.00000 -0.00724 -0.01392 2.10199 A31 2.11273 0.00022 0.00000 -0.00647 -0.00937 2.10336 A32 2.04530 -0.00072 0.00000 -0.00679 -0.00882 2.03648 D1 -3.08324 0.00266 0.00000 0.06576 0.06587 -3.01736 D2 0.15193 0.01450 0.00000 0.16256 0.16155 0.31348 D3 -0.08574 -0.00984 0.00000 -0.09957 -0.09880 -0.18453 D4 -3.13376 0.00200 0.00000 -0.00277 -0.00312 -3.13688 D5 1.54069 0.00312 0.00000 0.02953 0.02893 1.56962 D6 -1.50733 0.01496 0.00000 0.12633 0.12460 -1.38272 D7 -1.13045 0.00007 0.00000 0.01432 0.01117 -1.11928 D8 0.98561 -0.00023 0.00000 0.01211 0.01374 0.99935 D9 3.03249 0.00005 0.00000 0.01488 0.01465 3.04714 D10 3.09554 0.00055 0.00000 0.01415 0.01317 3.10871 D11 -1.07159 0.00025 0.00000 0.01194 0.01574 -1.05585 D12 0.97529 0.00052 0.00000 0.01471 0.01666 0.99194 D13 0.98293 0.00059 0.00000 0.01644 0.01091 0.99384 D14 3.09898 0.00029 0.00000 0.01424 0.01348 3.11247 D15 -1.13732 0.00057 0.00000 0.01701 0.01440 -1.12292 D16 3.09646 -0.00892 0.00000 -0.02848 -0.02650 3.06995 D17 -0.14554 -0.01426 0.00000 -0.14683 -0.14649 -0.29203 D18 1.58575 -0.01591 0.00000 -0.14633 -0.14553 1.44023 D19 0.04886 0.00296 0.00000 0.06896 0.07001 0.11887 D20 3.09005 -0.00237 0.00000 -0.04940 -0.04998 3.04008 D21 -1.46184 -0.00402 0.00000 -0.04889 -0.04901 -1.51085 D22 -1.97252 -0.00627 0.00000 -0.08578 -0.08776 -2.06028 D23 1.26497 -0.00134 0.00000 0.02688 0.02617 1.29114 D24 1.06056 -0.00147 0.00000 -0.02762 -0.02530 1.03526 D25 3.10985 -0.00219 0.00000 -0.03113 -0.03025 3.07960 D26 -1.05600 -0.00321 0.00000 -0.03322 -0.02818 -1.08419 D27 -3.10064 -0.00067 0.00000 -0.02873 -0.02865 -3.12929 D28 -1.05134 -0.00139 0.00000 -0.03224 -0.03360 -1.08495 D29 1.06599 -0.00241 0.00000 -0.03433 -0.03154 1.03445 D30 -2.11663 -0.00440 0.00000 -0.05710 -0.05870 -2.17533 D31 -1.49320 -0.00126 0.00000 -0.02974 -0.02938 -1.52258 D32 1.56616 -0.01156 0.00000 -0.12354 -0.12239 1.44377 D33 -1.46660 0.00118 0.00000 -0.00778 -0.00768 -1.47427 D34 1.59276 -0.00911 0.00000 -0.10158 -0.10068 1.49208 D35 3.08913 -0.00294 0.00000 -0.05377 -0.05389 3.03524 D36 -0.13470 -0.01324 0.00000 -0.14757 -0.14690 -0.28160 D37 0.05332 0.00710 0.00000 0.07515 0.07584 0.12917 D38 3.11268 -0.00319 0.00000 -0.01865 -0.01716 3.09552 D39 -1.56327 0.01880 0.00000 0.14571 0.14510 -1.41817 D40 3.13398 0.00241 0.00000 -0.00841 -0.00843 3.12556 D41 0.14220 0.01345 0.00000 0.15725 0.15679 0.29898 D42 1.49585 0.00847 0.00000 0.05154 0.05160 1.54744 D43 -0.09009 -0.00792 0.00000 -0.10258 -0.10193 -0.19202 D44 -3.08187 0.00311 0.00000 0.06308 0.06328 -3.01859 Item Value Threshold Converged? Maximum Force 0.021182 0.000450 NO RMS Force 0.006788 0.000300 NO Maximum Displacement 0.177879 0.001800 NO RMS Displacement 0.051766 0.001200 NO Predicted change in Energy=-2.395256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402863 0.002159 -1.382488 2 1 0 -0.509262 1.067430 -1.419302 3 1 0 -1.073547 -0.576193 -1.988521 4 6 0 0.754623 -0.572417 -0.881882 5 1 0 0.892107 -1.635052 -0.957968 6 6 0 1.603451 0.179335 -0.101140 7 1 0 2.476066 -0.222580 0.365546 8 1 0 1.531246 1.249072 -0.092818 9 6 0 0.515511 -0.096909 1.716620 10 1 0 0.590811 -1.165683 1.728386 11 1 0 1.245156 0.443074 2.284739 12 6 0 -0.614207 0.526204 1.228551 13 1 0 -0.709270 1.592682 1.316606 14 6 0 -1.510297 -0.182745 0.453102 15 1 0 -2.399539 0.289226 0.080985 16 1 0 -1.495529 -1.254081 0.446708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071205 0.000000 3 H 1.073119 1.828640 0.000000 4 C 1.385827 2.139001 2.137024 0.000000 5 H 2.130170 3.078973 2.459069 1.074190 0.000000 6 C 2.387160 2.643827 3.361450 1.376661 2.128887 7 H 3.375553 3.709716 4.273924 2.154490 2.501138 8 H 2.637957 2.440538 3.702733 2.131569 3.078174 9 C 3.233836 3.498550 4.059912 2.652451 3.108236 10 H 3.468252 4.013090 4.114970 2.681846 2.743644 11 H 4.044617 4.145808 4.967499 3.361448 3.867609 12 C 2.671482 2.704638 3.431593 2.744921 3.423576 13 H 3.147818 2.793042 3.969960 3.415258 4.261028 14 C 2.151741 2.463921 2.511389 2.657798 3.141951 15 H 2.492163 2.535668 2.605775 3.408560 3.951861 16 H 2.473462 3.137536 2.562800 2.700556 2.796258 6 7 8 9 10 6 C 0.000000 7 H 1.068077 0.000000 8 H 1.072204 1.807911 0.000000 9 C 2.136393 2.384318 2.473348 0.000000 10 H 2.486298 2.510172 3.167372 1.071488 0.000000 11 H 2.427005 2.375192 2.526709 1.070852 1.823677 12 C 2.608908 3.294729 2.621359 1.379400 2.136442 13 H 3.058796 3.787619 2.669168 2.124810 3.077069 14 C 3.183349 3.987523 3.405747 2.389088 2.647106 15 H 4.008638 4.910647 4.050011 3.364806 3.711184 16 H 3.458105 4.104162 3.964622 2.644996 2.450168 11 12 13 14 15 11 H 0.000000 12 C 2.140018 0.000000 13 H 2.465494 1.074321 0.000000 14 C 3.367353 1.380908 2.130593 0.000000 15 H 4.261926 2.135528 2.466327 1.073303 0.000000 16 H 3.710802 2.134812 3.078797 1.071457 1.825592 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 1.358762 0.851215 0.247265 2 1 0 1.200906 0.953672 1.301809 3 1 0 1.851476 1.662592 -0.253221 4 6 0 1.272060 -0.391629 -0.359644 5 1 0 1.545190 -0.494525 -1.393422 6 6 0 0.632314 -1.422302 0.291229 7 1 0 0.477014 -2.382952 -0.149022 8 1 0 0.439650 -1.364711 1.344407 9 6 0 -1.340297 -0.846175 -0.292772 10 1 0 -1.166121 -0.912025 -1.347956 11 1 0 -1.775582 -1.704160 0.177454 12 6 0 -1.265845 0.366138 0.361061 13 1 0 -1.539938 0.424924 1.398165 14 6 0 -0.650083 1.440636 -0.249839 15 1 0 -0.600102 2.391903 0.244704 16 1 0 -0.473957 1.437982 -1.306717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5747348 4.0128874 2.5172553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1245287483 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947573 0.011781 0.017727 -0.318829 Ang= 37.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724645. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603562196 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0014 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 -0.004749770 -0.017555665 0.019928710 2 1 0.002401057 0.000026017 -0.005843769 3 1 0.000937794 0.002297621 -0.003812998 4 6 0.014732812 0.014288112 -0.029980450 5 1 0.000305545 0.000336439 0.000353479 6 6 -0.009345383 -0.013861099 0.017822476 7 1 0.008431796 -0.002611946 -0.008937309 8 1 0.002899024 -0.000077218 -0.004757556 9 6 0.005956067 0.019100924 -0.019717721 10 1 -0.002130528 0.000071800 0.004585959 11 1 -0.003109660 -0.000674286 0.008242345 12 6 -0.018215400 -0.015093000 0.031541903 13 1 -0.000305709 -0.000382836 -0.000220103 14 6 0.008705779 0.016111653 -0.017115348 15 1 -0.002795829 -0.001979416 0.003345754 16 1 -0.003717596 0.000002901 0.004564629 ------------------------------------------------------------------- Cartesian Forces: Max 0.031541903 RMS 0.011206637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009168071 RMS 0.003345586 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06607 0.00831 0.01201 0.01352 0.01556 Eigenvalues --- 0.01651 0.01790 0.01888 0.02418 0.02944 Eigenvalues --- 0.03259 0.03506 0.03884 0.04203 0.04924 Eigenvalues --- 0.05927 0.06197 0.06386 0.06790 0.06854 Eigenvalues --- 0.07200 0.08539 0.10695 0.12969 0.14119 Eigenvalues --- 0.14442 0.14647 0.17864 0.32933 0.36074 Eigenvalues --- 0.38202 0.39042 0.39069 0.39681 0.39748 Eigenvalues --- 0.39875 0.39927 0.40303 0.40496 0.43951 Eigenvalues --- 0.47387 0.53806 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 D22 1 0.50675 -0.44677 0.26734 0.21878 -0.18450 D38 D37 R10 D40 D43 1 0.16939 0.16491 -0.16434 0.16429 0.16390 RFO step: Lambda0=3.159866656D-05 Lambda=-1.80105409D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.03347160 RMS(Int)= 0.00183010 Iteration 2 RMS(Cart)= 0.00148492 RMS(Int)= 0.00145846 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00145846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02428 -0.00001 0.00000 0.00164 0.00164 2.02592 R2 2.02790 0.00033 0.00000 0.00144 0.00144 2.02934 R3 2.61883 -0.00312 0.00000 0.00159 0.00154 2.62038 R4 4.06620 0.00695 0.00000 -0.09990 -0.09980 3.96640 R5 2.02992 -0.00032 0.00000 0.00087 0.00087 2.03079 R6 2.60151 -0.00025 0.00000 0.00244 0.00230 2.60382 R7 2.01837 -0.00054 0.00000 0.00193 0.00236 2.02074 R8 2.02617 -0.00031 0.00000 -0.00010 -0.00010 2.02608 R9 4.03720 0.00216 0.00000 -0.06660 -0.06634 3.97086 R10 4.50571 0.00533 0.00000 0.08019 0.08036 4.58606 R11 4.48846 0.00644 0.00000 0.17905 0.17823 4.66669 R12 2.02482 -0.00017 0.00000 0.00081 0.00081 2.02563 R13 2.02362 0.00003 0.00000 0.00308 0.00347 2.02709 R14 2.60669 -0.00098 0.00000 -0.00071 -0.00066 2.60602 R15 2.03017 -0.00037 0.00000 0.00022 0.00022 2.03039 R16 2.60954 -0.00079 0.00000 0.01075 0.01088 2.62042 R17 2.02825 0.00029 0.00000 0.00128 0.00128 2.02953 R18 2.02476 -0.00008 0.00000 0.00131 0.00131 2.02607 A1 2.04258 -0.00106 0.00000 -0.01788 -0.02068 2.02189 A2 2.10330 -0.00172 0.00000 -0.02181 -0.02562 2.07767 A3 1.63449 -0.00136 0.00000 0.02514 0.02607 1.66057 A4 2.09735 0.00064 0.00000 -0.00137 -0.00519 2.09216 A5 1.68483 0.00264 0.00000 0.04421 0.04396 1.72879 A6 1.65699 0.00566 0.00000 0.06598 0.06557 1.72256 A7 2.08456 -0.00051 0.00000 -0.00629 -0.00590 2.07867 A8 2.08685 0.00071 0.00000 0.00512 0.00166 2.08850 A9 2.09607 -0.00120 0.00000 -0.01157 -0.01113 2.08494 A10 2.14845 0.00091 0.00000 -0.01245 -0.01633 2.13212 A11 2.10330 -0.00115 0.00000 -0.01507 -0.01735 2.08595 A12 1.66890 0.00325 0.00000 0.04030 0.04008 1.70898 A13 2.01203 -0.00062 0.00000 0.00183 -0.00079 2.01125 A14 1.65902 -0.00132 0.00000 0.00427 0.00443 1.66345 A15 1.39408 -0.00081 0.00000 -0.06530 -0.06550 1.32858 A16 1.67351 -0.00141 0.00000 -0.00036 0.00004 1.67355 A17 1.61003 0.00120 0.00000 0.05238 0.05163 1.66166 A18 1.62843 0.00595 0.00000 0.07205 0.07227 1.70070 A19 1.46647 -0.00060 0.00000 -0.00032 0.00091 1.46738 A20 2.09064 0.00522 0.00000 0.06463 0.06356 2.15421 A21 2.03674 -0.00097 0.00000 -0.01476 -0.01654 2.02020 A22 2.10834 -0.00156 0.00000 -0.02032 -0.02297 2.08536 A23 2.11527 0.00119 0.00000 0.00654 0.00205 2.11732 A24 2.08507 -0.00045 0.00000 -0.00137 -0.00145 2.08362 A25 2.09236 0.00049 0.00000 -0.00629 -0.00983 2.08252 A26 2.09238 -0.00091 0.00000 -0.00609 -0.00610 2.08628 A27 1.67192 0.00239 0.00000 0.05568 0.05560 1.72752 A28 1.66379 0.00536 0.00000 0.06099 0.06067 1.72446 A29 1.64460 -0.00154 0.00000 0.01631 0.01709 1.66169 A30 2.10199 0.00057 0.00000 -0.00385 -0.00800 2.09400 A31 2.10336 -0.00153 0.00000 -0.02172 -0.02485 2.07851 A32 2.03648 -0.00096 0.00000 -0.01533 -0.01817 2.01832 D1 -3.01736 0.00285 0.00000 0.07661 0.07550 -2.94186 D2 0.31348 0.00896 0.00000 0.15383 0.15280 0.46627 D3 -0.18453 -0.00537 0.00000 -0.08091 -0.08037 -0.26491 D4 -3.13688 0.00074 0.00000 -0.00369 -0.00308 -3.13996 D5 1.56962 0.00129 0.00000 0.01076 0.01111 1.58073 D6 -1.38272 0.00741 0.00000 0.08798 0.08841 -1.29432 D7 -1.11928 -0.00140 0.00000 -0.00735 -0.00891 -1.12819 D8 0.99935 0.00054 0.00000 0.00898 0.00938 1.00873 D9 3.04714 0.00005 0.00000 0.00380 0.00344 3.05058 D10 3.10871 -0.00045 0.00000 0.00086 0.00023 3.10894 D11 -1.05585 0.00149 0.00000 0.01718 0.01852 -1.03733 D12 0.99194 0.00100 0.00000 0.01201 0.01257 1.00452 D13 0.99384 -0.00261 0.00000 -0.01756 -0.01971 0.97413 D14 3.11247 -0.00067 0.00000 -0.00123 -0.00142 3.11105 D15 -1.12292 -0.00116 0.00000 -0.00641 -0.00736 -1.13029 D16 3.06995 -0.00329 0.00000 0.01170 0.01150 3.08145 D17 -0.29203 -0.00818 0.00000 -0.13219 -0.13139 -0.42342 D18 1.44023 -0.00797 0.00000 -0.10541 -0.10569 1.33454 D19 0.11887 0.00279 0.00000 0.08884 0.08849 0.20736 D20 3.04008 -0.00211 0.00000 -0.05505 -0.05440 2.98568 D21 -1.51085 -0.00189 0.00000 -0.02827 -0.02869 -1.53955 D22 -2.06028 -0.00419 0.00000 -0.08667 -0.08626 -2.14654 D23 1.29114 0.00054 0.00000 0.05219 0.05279 1.34393 D24 1.03526 0.00041 0.00000 0.00766 0.00944 1.04470 D25 3.07960 -0.00054 0.00000 -0.00016 0.00036 3.07996 D26 -1.08419 0.00125 0.00000 0.01707 0.02007 -1.06412 D27 -3.12929 -0.00045 0.00000 -0.00036 -0.00033 -3.12962 D28 -1.08495 -0.00139 0.00000 -0.00818 -0.00941 -1.09436 D29 1.03445 0.00039 0.00000 0.00904 0.01030 1.04475 D30 -2.17533 -0.00239 0.00000 -0.02038 -0.02147 -2.19680 D31 -1.52258 -0.00049 0.00000 -0.01499 -0.01524 -1.53782 D32 1.44377 -0.00626 0.00000 -0.10481 -0.10505 1.33872 D33 -1.47427 -0.00037 0.00000 -0.02347 -0.02426 -1.49853 D34 1.49208 -0.00614 0.00000 -0.11328 -0.11406 1.37802 D35 3.03524 -0.00224 0.00000 -0.05561 -0.05457 2.98067 D36 -0.28160 -0.00801 0.00000 -0.14543 -0.14437 -0.42597 D37 0.12917 0.00469 0.00000 0.09130 0.09149 0.22066 D38 3.09552 -0.00108 0.00000 0.00148 0.00169 3.09720 D39 -1.41817 0.00917 0.00000 0.11219 0.11226 -1.30591 D40 3.12556 0.00128 0.00000 0.00702 0.00749 3.13304 D41 0.29898 0.00853 0.00000 0.16127 0.16020 0.45918 D42 1.54744 0.00342 0.00000 0.02247 0.02278 1.57023 D43 -0.19202 -0.00447 0.00000 -0.08270 -0.08199 -0.27401 D44 -3.01859 0.00278 0.00000 0.07155 0.07073 -2.94786 Item Value Threshold Converged? Maximum Force 0.009168 0.000450 NO RMS Force 0.003346 0.000300 NO Maximum Displacement 0.119579 0.001800 NO RMS Displacement 0.033197 0.001200 NO Predicted change in Energy=-1.130979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412034 -0.020304 -1.353190 2 1 0 -0.493836 1.045750 -1.431774 3 1 0 -1.060051 -0.588084 -1.994218 4 6 0 0.780686 -0.573219 -0.912189 5 1 0 0.932140 -1.632898 -1.007123 6 6 0 1.607973 0.158409 -0.088252 7 1 0 2.509691 -0.247495 0.318699 8 1 0 1.553682 1.229110 -0.101137 9 6 0 0.517659 -0.070115 1.693434 10 1 0 0.577079 -1.139997 1.722239 11 1 0 1.224655 0.452594 2.307924 12 6 0 -0.647143 0.533759 1.268762 13 1 0 -0.760890 1.596363 1.379884 14 6 0 -1.506688 -0.161927 0.432075 15 1 0 -2.420473 0.295274 0.101316 16 1 0 -1.507996 -1.233697 0.460672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072072 0.000000 3 H 1.073880 1.818339 0.000000 4 C 1.386643 2.124956 2.135257 0.000000 5 H 2.127681 3.064130 2.456587 1.074649 0.000000 6 C 2.390070 2.647645 3.362784 1.377881 2.123642 7 H 3.373915 3.709152 4.267159 2.147240 2.483106 8 H 2.644373 2.448784 3.703721 2.122196 3.065651 9 C 3.185707 3.469179 4.044285 2.666753 3.147555 10 H 3.419112 3.983987 4.098398 2.702389 2.796148 11 H 4.038085 4.158170 4.981096 3.408595 3.927388 12 C 2.690147 2.752913 3.475063 2.832074 3.516844 13 H 3.194528 2.877484 4.030618 3.512427 4.358014 14 C 2.098928 2.440961 2.503597 2.684826 3.191071 15 H 2.499801 2.574006 2.649969 3.468269 4.023245 16 H 2.442039 3.131414 2.577588 2.749372 2.875421 6 7 8 9 10 6 C 0.000000 7 H 1.069328 0.000000 8 H 1.072154 1.808473 0.000000 9 C 2.101288 2.426840 2.445774 0.000000 10 H 2.454889 2.549799 3.145015 1.071919 0.000000 11 H 2.444408 2.469505 2.552412 1.072690 1.816239 12 C 2.658556 3.388005 2.683983 1.379048 2.122692 13 H 3.136024 3.901619 2.772281 2.123711 3.065133 14 C 3.174031 4.018891 3.403699 2.386931 2.638794 15 H 4.035225 4.964712 4.087412 3.361691 3.697664 16 H 3.456666 4.139391 3.969246 2.641383 2.438825 11 12 13 14 15 11 H 0.000000 12 C 2.142445 0.000000 13 H 2.472217 1.074437 0.000000 14 C 3.369967 1.386666 2.132168 0.000000 15 H 4.263897 2.136470 2.466127 1.073982 0.000000 16 H 3.704496 2.125554 3.067957 1.072152 1.816454 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 1.086563 1.144769 0.245829 2 1 0 0.932428 1.203710 1.305124 3 1 0 1.422470 2.047330 -0.229321 4 6 0 1.376572 -0.085297 -0.324793 5 1 0 1.712307 -0.122023 -1.344991 6 6 0 0.941791 -1.240548 0.287511 7 1 0 1.095761 -2.206461 -0.144657 8 1 0 0.743645 -1.237520 1.341191 9 6 0 -1.075687 -1.132571 -0.290013 10 1 0 -0.888894 -1.147788 -1.345421 11 1 0 -1.352668 -2.071856 0.147809 12 6 0 -1.374996 0.062788 0.329103 13 1 0 -1.706982 0.058579 1.350955 14 6 0 -0.950941 1.250709 -0.246971 15 1 0 -1.184980 2.188096 0.222038 16 1 0 -0.792897 1.288840 -1.306725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080828 3.9741937 2.4889455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7671639447 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992800 0.000659 0.009697 -0.119391 Ang= 13.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614519524 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0015 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 -0.005387872 -0.007697567 0.011703249 2 1 -0.000032236 0.000262484 -0.003383301 3 1 -0.000040725 0.001155797 -0.001666977 4 6 0.008092826 0.006429390 -0.013213651 5 1 0.000277013 -0.000003408 0.000130367 6 6 -0.006326555 -0.007333198 0.009507863 7 1 0.005582814 -0.001964331 -0.005102517 8 1 0.002368613 0.000379774 -0.001997274 9 6 0.004020369 0.010714708 -0.008493767 10 1 -0.000019465 -0.000205519 0.002784685 11 1 -0.002462315 -0.000065323 0.004767876 12 6 -0.007387383 -0.009002219 0.013385288 13 1 -0.000352062 -0.000042582 0.000033795 14 6 0.005716613 0.008755212 -0.011006622 15 1 -0.001311776 -0.001007133 0.000805331 16 1 -0.002737858 -0.000376083 0.001745657 ------------------------------------------------------------------- Cartesian Forces: Max 0.013385288 RMS 0.005731083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004012560 RMS 0.001544346 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06566 0.00827 0.01199 0.01343 0.01577 Eigenvalues --- 0.01644 0.01801 0.02107 0.02414 0.02913 Eigenvalues --- 0.03231 0.03457 0.03820 0.04155 0.04924 Eigenvalues --- 0.05843 0.06158 0.06324 0.06697 0.06741 Eigenvalues --- 0.07082 0.08330 0.10653 0.12755 0.13846 Eigenvalues --- 0.14198 0.14329 0.17382 0.32733 0.35945 Eigenvalues --- 0.38041 0.39040 0.39051 0.39676 0.39746 Eigenvalues --- 0.39873 0.39923 0.40302 0.40499 0.43866 Eigenvalues --- 0.47372 0.53900 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 D22 1 0.51805 -0.44563 0.26282 0.21015 -0.17738 R10 D38 D43 D40 D37 1 -0.16939 0.16677 0.16415 0.16103 0.15644 RFO step: Lambda0=4.058284212D-05 Lambda=-6.94544021D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.02829690 RMS(Int)= 0.00144122 Iteration 2 RMS(Cart)= 0.00114186 RMS(Int)= 0.00102413 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00102413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02592 0.00051 0.00000 0.00294 0.00294 2.02886 R2 2.02934 0.00041 0.00000 0.00275 0.00275 2.03209 R3 2.62038 0.00189 0.00000 0.00727 0.00744 2.62782 R4 3.96640 -0.00080 0.00000 -0.09859 -0.09799 3.86841 R5 2.03079 0.00003 0.00000 0.00098 0.00098 2.03178 R6 2.60382 0.00112 0.00000 0.01328 0.01344 2.61725 R7 2.02074 0.00088 0.00000 0.00592 0.00641 2.02714 R8 2.02608 0.00028 0.00000 0.00120 0.00120 2.02728 R9 3.97086 0.00014 0.00000 -0.09263 -0.09356 3.87730 R10 4.58606 0.00248 0.00000 0.06322 0.06323 4.64929 R11 4.66669 0.00397 0.00000 0.20375 0.20364 4.87033 R12 2.02563 0.00028 0.00000 0.00188 0.00188 2.02752 R13 2.02709 -0.00009 0.00000 0.00176 0.00212 2.02921 R14 2.60602 0.00094 0.00000 0.00691 0.00675 2.61277 R15 2.03039 0.00000 0.00000 0.00184 0.00184 2.03223 R16 2.62042 0.00116 0.00000 0.00265 0.00249 2.62291 R17 2.02953 0.00044 0.00000 0.00254 0.00254 2.03207 R18 2.02607 0.00043 0.00000 0.00292 0.00292 2.02899 A1 2.02189 -0.00099 0.00000 -0.02526 -0.02592 1.99597 A2 2.07767 -0.00072 0.00000 -0.00428 -0.00558 2.07209 A3 1.66057 -0.00047 0.00000 0.00466 0.00489 1.66545 A4 2.09216 0.00036 0.00000 -0.00613 -0.00747 2.08470 A5 1.72879 0.00085 0.00000 0.02248 0.02237 1.75116 A6 1.72256 0.00252 0.00000 0.05061 0.05008 1.77264 A7 2.07867 -0.00005 0.00000 -0.00474 -0.00487 2.07379 A8 2.08850 -0.00011 0.00000 0.00051 -0.00115 2.08736 A9 2.08494 -0.00048 0.00000 -0.00985 -0.00976 2.07518 A10 2.13212 0.00035 0.00000 -0.02523 -0.02971 2.10242 A11 2.08595 -0.00064 0.00000 -0.00982 -0.01178 2.07417 A12 1.70898 0.00156 0.00000 0.04335 0.04272 1.75170 A13 2.01125 -0.00050 0.00000 -0.00946 -0.01250 1.99875 A14 1.66345 -0.00046 0.00000 0.00106 0.00114 1.66459 A15 1.32858 -0.00083 0.00000 -0.08099 -0.08136 1.24722 A16 1.67355 -0.00040 0.00000 -0.00245 -0.00281 1.67074 A17 1.66166 0.00118 0.00000 0.06195 0.06225 1.72391 A18 1.70070 0.00189 0.00000 0.04720 0.04707 1.74777 A19 1.46738 -0.00034 0.00000 -0.01519 -0.01383 1.45356 A20 2.15421 0.00181 0.00000 0.04050 0.03838 2.19259 A21 2.02020 -0.00088 0.00000 -0.01823 -0.01955 2.00066 A22 2.08536 -0.00060 0.00000 -0.00673 -0.00808 2.07729 A23 2.11732 0.00047 0.00000 -0.01482 -0.01838 2.09894 A24 2.08362 -0.00059 0.00000 -0.01032 -0.00990 2.07372 A25 2.08252 0.00110 0.00000 0.01167 0.00963 2.09215 A26 2.08628 -0.00109 0.00000 -0.01398 -0.01373 2.07254 A27 1.72752 0.00125 0.00000 0.03096 0.03001 1.75753 A28 1.72446 0.00159 0.00000 0.02524 0.02542 1.74988 A29 1.66169 -0.00023 0.00000 0.01329 0.01370 1.67540 A30 2.09400 0.00048 0.00000 -0.00478 -0.00548 2.08851 A31 2.07851 -0.00080 0.00000 -0.00498 -0.00599 2.07252 A32 2.01832 -0.00089 0.00000 -0.02204 -0.02279 1.99553 D1 -2.94186 0.00123 0.00000 0.04943 0.04896 -2.89290 D2 0.46627 0.00401 0.00000 0.11008 0.10985 0.57612 D3 -0.26491 -0.00227 0.00000 -0.04234 -0.04224 -0.30715 D4 -3.13996 0.00051 0.00000 0.01830 0.01864 -3.12132 D5 1.58073 0.00048 0.00000 0.01498 0.01474 1.59548 D6 -1.29432 0.00325 0.00000 0.07563 0.07562 -1.21869 D7 -1.12819 -0.00131 0.00000 -0.02374 -0.02431 -1.15249 D8 1.00873 0.00000 0.00000 -0.01276 -0.01279 0.99594 D9 3.05058 -0.00068 0.00000 -0.02793 -0.02816 3.02242 D10 3.10894 -0.00034 0.00000 -0.00291 -0.00295 3.10599 D11 -1.03733 0.00097 0.00000 0.00806 0.00856 -1.02877 D12 1.00452 0.00029 0.00000 -0.00710 -0.00680 0.99772 D13 0.97413 -0.00168 0.00000 -0.01724 -0.01813 0.95600 D14 3.11105 -0.00037 0.00000 -0.00626 -0.00662 3.10443 D15 -1.13029 -0.00104 0.00000 -0.02142 -0.02199 -1.15227 D16 3.08145 -0.00124 0.00000 0.02994 0.02905 3.11050 D17 -0.42342 -0.00392 0.00000 -0.11667 -0.11613 -0.53955 D18 1.33454 -0.00368 0.00000 -0.09174 -0.09232 1.24223 D19 0.20736 0.00148 0.00000 0.09002 0.08923 0.29659 D20 2.98568 -0.00120 0.00000 -0.05660 -0.05595 2.92973 D21 -1.53955 -0.00096 0.00000 -0.03167 -0.03214 -1.57168 D22 -2.14654 -0.00216 0.00000 -0.09957 -0.09776 -2.24430 D23 1.34393 0.00045 0.00000 0.04113 0.04119 1.38513 D24 1.04470 0.00092 0.00000 0.04190 0.04316 1.08787 D25 3.07996 0.00016 0.00000 0.03296 0.03349 3.11345 D26 -1.06412 0.00125 0.00000 0.04000 0.04226 -1.02185 D27 -3.12962 0.00046 0.00000 0.04033 0.04000 -3.08962 D28 -1.09436 -0.00031 0.00000 0.03139 0.03032 -1.06404 D29 1.04475 0.00079 0.00000 0.03842 0.03910 1.08385 D30 -2.19680 -0.00112 0.00000 0.00780 0.00578 -2.19102 D31 -1.53782 -0.00052 0.00000 -0.02056 -0.02066 -1.55848 D32 1.33872 -0.00313 0.00000 -0.07596 -0.07639 1.26234 D33 -1.49853 -0.00068 0.00000 -0.04141 -0.04163 -1.54016 D34 1.37802 -0.00329 0.00000 -0.09681 -0.09736 1.28066 D35 2.98067 -0.00104 0.00000 -0.04444 -0.04358 2.93709 D36 -0.42597 -0.00365 0.00000 -0.09984 -0.09931 -0.52528 D37 0.22066 0.00222 0.00000 0.08029 0.07933 0.29999 D38 3.09720 -0.00039 0.00000 0.02489 0.02360 3.12080 D39 -1.30591 0.00360 0.00000 0.07319 0.07321 -1.23270 D40 3.13304 0.00073 0.00000 0.02455 0.02490 -3.12524 D41 0.45918 0.00385 0.00000 0.10598 0.10568 0.56487 D42 1.57023 0.00106 0.00000 0.01828 0.01811 1.58833 D43 -0.27401 -0.00181 0.00000 -0.03036 -0.03021 -0.30421 D44 -2.94786 0.00132 0.00000 0.05107 0.05058 -2.89729 Item Value Threshold Converged? Maximum Force 0.004013 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.087461 0.001800 NO RMS Displacement 0.028048 0.001200 NO Predicted change in Energy=-4.194693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424749 -0.032663 -1.324921 2 1 0 -0.509521 1.032947 -1.424769 3 1 0 -1.061899 -0.592206 -1.986204 4 6 0 0.795365 -0.572118 -0.932462 5 1 0 0.957855 -1.628113 -1.052720 6 6 0 1.607621 0.135184 -0.061737 7 1 0 2.538447 -0.280301 0.272417 8 1 0 1.581588 1.207398 -0.085282 9 6 0 0.531401 -0.045063 1.675807 10 1 0 0.600885 -1.114124 1.734357 11 1 0 1.194541 0.483244 2.334749 12 6 0 -0.663452 0.528888 1.282692 13 1 0 -0.794442 1.589164 1.405814 14 6 0 -1.503074 -0.150722 0.411105 15 1 0 -2.424445 0.305240 0.095675 16 1 0 -1.531663 -1.223234 0.452603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073629 0.000000 3 H 1.075334 1.805949 0.000000 4 C 1.390580 2.126341 2.135464 0.000000 5 H 2.128649 3.061511 2.454364 1.075170 0.000000 6 C 2.398819 2.673224 3.370313 1.384991 2.124490 7 H 3.375402 3.727622 4.261589 2.138978 2.463910 8 H 2.664553 2.489457 3.720229 2.121918 3.060245 9 C 3.149404 3.443718 4.030917 2.674048 3.183201 10 H 3.403038 3.977812 4.108506 2.728281 2.856468 11 H 4.035028 4.164130 4.991868 3.456559 3.998599 12 C 2.678052 2.758281 3.478691 2.871806 3.568674 13 H 3.197485 2.898750 4.041743 3.558955 4.412007 14 C 2.047074 2.399719 2.477223 2.695472 3.222055 15 H 2.476098 2.551125 2.645026 3.491991 4.061603 16 H 2.408799 3.107998 2.562548 2.785214 2.937282 6 7 8 9 10 6 C 0.000000 7 H 1.072718 0.000000 8 H 1.072788 1.804654 0.000000 9 C 2.051779 2.460299 2.402703 0.000000 10 H 2.408369 2.566452 3.108429 1.072916 0.000000 11 H 2.456609 2.577266 2.555535 1.073810 1.806788 12 C 2.668382 3.453636 2.715130 1.382618 2.121801 13 H 3.168228 3.985930 2.831013 2.121663 3.059844 14 C 3.159390 4.045975 3.406762 2.397858 2.665667 15 H 4.038720 5.000439 4.110345 3.369949 3.721894 16 H 3.459039 4.181792 3.986179 2.672180 2.490494 11 12 13 14 15 11 H 0.000000 12 C 2.135660 0.000000 13 H 2.458055 1.075408 0.000000 14 C 3.373343 1.387983 2.125748 0.000000 15 H 4.259366 2.135445 2.453942 1.075324 0.000000 16 H 3.726490 2.124328 3.059687 1.073695 1.805738 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 0.942985 1.237531 0.246904 2 1 0 0.781412 1.294512 1.306775 3 1 0 1.221837 2.170156 -0.210040 4 6 0 1.408924 0.044595 -0.294869 5 1 0 1.790066 0.045882 -1.300214 6 6 0 1.032164 -1.159446 0.276563 7 1 0 1.360290 -2.088719 -0.147122 8 1 0 0.840714 -1.194115 1.331560 9 6 0 -0.941598 -1.230291 -0.279351 10 1 0 -0.754622 -1.251314 -1.335640 11 1 0 -1.198279 -2.181063 0.148684 12 6 0 -1.399141 -0.060094 0.297648 13 1 0 -1.765711 -0.089292 1.308230 14 6 0 -1.042093 1.165253 -0.247822 15 1 0 -1.387429 2.073621 0.212538 16 1 0 -0.895721 1.235039 -1.309202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129073 4.0011219 2.4791859 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8115275115 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998889 -0.000307 0.007457 -0.046541 Ang= -5.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618566709 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0016 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 -0.002287677 -0.002553378 0.003665435 2 1 0.000276266 -0.000073827 -0.001667998 3 1 -0.000024564 0.000144707 -0.000319088 4 6 0.000944812 0.004123417 -0.002713828 5 1 0.000149405 0.000041420 -0.000191908 6 6 -0.002575919 -0.002580283 0.001713449 7 1 0.001963191 -0.001116787 -0.001033412 8 1 0.001747504 0.000455384 -0.001054910 9 6 0.002556990 0.002600899 -0.002483982 10 1 -0.000232406 -0.000221058 0.001970913 11 1 -0.000483501 0.000564613 0.001656098 12 6 -0.003295606 -0.002612229 0.004912970 13 1 -0.000137664 -0.000124122 0.000361622 14 6 0.002574288 0.001315119 -0.005708390 15 1 -0.000077909 0.000075594 0.000203022 16 1 -0.001097209 -0.000039470 0.000690005 ------------------------------------------------------------------- Cartesian Forces: Max 0.005708390 RMS 0.001998379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734467 RMS 0.000644117 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06484 0.00897 0.01201 0.01308 0.01496 Eigenvalues --- 0.01574 0.01864 0.02145 0.02385 0.02877 Eigenvalues --- 0.03212 0.03432 0.03790 0.04194 0.04865 Eigenvalues --- 0.05718 0.06130 0.06265 0.06621 0.06651 Eigenvalues --- 0.06958 0.08086 0.10633 0.12598 0.13594 Eigenvalues --- 0.13930 0.14131 0.17012 0.32571 0.35716 Eigenvalues --- 0.37784 0.39029 0.39039 0.39672 0.39745 Eigenvalues --- 0.39869 0.39918 0.40302 0.40498 0.43797 Eigenvalues --- 0.47357 0.53905 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 R10 1 -0.52967 0.44429 -0.25721 -0.20070 0.17604 D22 D43 D38 D40 D3 1 0.16697 -0.16275 -0.16000 -0.15809 -0.15108 RFO step: Lambda0=3.821466203D-05 Lambda=-1.46992941D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02284434 RMS(Int)= 0.00068456 Iteration 2 RMS(Cart)= 0.00060373 RMS(Int)= 0.00043341 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00043341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02886 0.00006 0.00000 0.00165 0.00165 2.03052 R2 2.03209 0.00014 0.00000 0.00119 0.00119 2.03328 R3 2.62782 -0.00006 0.00000 -0.00877 -0.00869 2.61912 R4 3.86841 -0.00103 0.00000 -0.03510 -0.03469 3.83372 R5 2.03178 0.00000 0.00000 0.00202 0.00202 2.03379 R6 2.61725 0.00026 0.00000 0.00269 0.00275 2.62000 R7 2.02714 0.00109 0.00000 0.00370 0.00384 2.03098 R8 2.02728 0.00044 0.00000 0.00248 0.00248 2.02976 R9 3.87730 0.00055 0.00000 -0.05281 -0.05352 3.82378 R10 4.64929 0.00054 0.00000 0.01203 0.01202 4.66131 R11 4.87033 0.00140 0.00000 0.12093 0.12103 4.99136 R12 2.02752 0.00031 0.00000 0.00177 0.00177 2.02929 R13 2.02921 0.00058 0.00000 0.00440 0.00460 2.03380 R14 2.61277 0.00144 0.00000 0.01520 0.01511 2.62788 R15 2.03223 -0.00006 0.00000 0.00006 0.00006 2.03228 R16 2.62291 0.00173 0.00000 0.00605 0.00600 2.62891 R17 2.03207 0.00004 0.00000 0.00098 0.00098 2.03305 R18 2.02899 0.00010 0.00000 0.00083 0.00083 2.02982 A1 1.99597 -0.00037 0.00000 -0.01233 -0.01255 1.98342 A2 2.07209 -0.00046 0.00000 0.00038 0.00027 2.07236 A3 1.66545 0.00075 0.00000 0.02939 0.02944 1.69490 A4 2.08470 0.00032 0.00000 -0.00116 -0.00108 2.08362 A5 1.75116 0.00028 0.00000 0.00562 0.00558 1.75674 A6 1.77264 -0.00006 0.00000 -0.00943 -0.00949 1.76315 A7 2.07379 -0.00070 0.00000 -0.01319 -0.01308 2.06071 A8 2.08736 0.00125 0.00000 0.02769 0.02731 2.11467 A9 2.07518 -0.00071 0.00000 -0.01737 -0.01714 2.05804 A10 2.10242 0.00033 0.00000 -0.02446 -0.02510 2.07732 A11 2.07417 -0.00037 0.00000 0.00041 -0.00025 2.07392 A12 1.75170 0.00033 0.00000 0.00728 0.00707 1.75877 A13 1.99875 -0.00028 0.00000 -0.00868 -0.00986 1.98888 A14 1.66459 0.00066 0.00000 0.02688 0.02664 1.69124 A15 1.24722 0.00015 0.00000 -0.04463 -0.04506 1.20217 A16 1.67074 0.00047 0.00000 0.01418 0.01421 1.68495 A17 1.72391 0.00052 0.00000 0.03917 0.03935 1.76326 A18 1.74777 0.00001 0.00000 0.03359 0.03352 1.78129 A19 1.45356 0.00023 0.00000 -0.00608 -0.00550 1.44805 A20 2.19259 0.00024 0.00000 0.03157 0.03044 2.22303 A21 2.00066 -0.00039 0.00000 -0.01327 -0.01457 1.98609 A22 2.07729 -0.00042 0.00000 -0.00979 -0.01072 2.06657 A23 2.09894 0.00033 0.00000 -0.01918 -0.02096 2.07798 A24 2.07372 0.00004 0.00000 -0.00627 -0.00623 2.06749 A25 2.09215 -0.00017 0.00000 -0.00123 -0.00216 2.08999 A26 2.07254 -0.00014 0.00000 -0.00540 -0.00553 2.06701 A27 1.75753 0.00092 0.00000 0.03062 0.03027 1.78779 A28 1.74988 -0.00012 0.00000 0.00365 0.00385 1.75373 A29 1.67540 0.00021 0.00000 0.00787 0.00802 1.68342 A30 2.08851 0.00000 0.00000 -0.01235 -0.01253 2.07599 A31 2.07252 -0.00042 0.00000 -0.00218 -0.00271 2.06981 A32 1.99553 -0.00014 0.00000 -0.00798 -0.00823 1.98730 D1 -2.89290 0.00067 0.00000 0.02543 0.02530 -2.86760 D2 0.57612 0.00133 0.00000 0.03847 0.03848 0.61459 D3 -0.30715 -0.00045 0.00000 -0.00396 -0.00404 -0.31119 D4 -3.12132 0.00021 0.00000 0.00908 0.00914 -3.11218 D5 1.59548 -0.00003 0.00000 -0.00388 -0.00400 1.59147 D6 -1.21869 0.00063 0.00000 0.00916 0.00918 -1.20952 D7 -1.15249 -0.00040 0.00000 -0.01511 -0.01512 -1.16761 D8 0.99594 -0.00013 0.00000 -0.01671 -0.01660 0.97933 D9 3.02242 -0.00024 0.00000 -0.02224 -0.02228 3.00014 D10 3.10599 -0.00025 0.00000 -0.01076 -0.01089 3.09510 D11 -1.02877 0.00002 0.00000 -0.01236 -0.01238 -1.04114 D12 0.99772 -0.00009 0.00000 -0.01790 -0.01805 0.97967 D13 0.95600 -0.00068 0.00000 -0.00823 -0.00839 0.94761 D14 3.10443 -0.00040 0.00000 -0.00983 -0.00988 3.09455 D15 -1.15227 -0.00052 0.00000 -0.01537 -0.01555 -1.16783 D16 3.11050 -0.00056 0.00000 0.02142 0.02098 3.13148 D17 -0.53955 -0.00136 0.00000 -0.05267 -0.05260 -0.59215 D18 1.24223 -0.00050 0.00000 -0.01640 -0.01679 1.22544 D19 0.29659 0.00009 0.00000 0.03368 0.03340 0.32999 D20 2.92973 -0.00071 0.00000 -0.04041 -0.04018 2.88955 D21 -1.57168 0.00016 0.00000 -0.00414 -0.00437 -1.57605 D22 -2.24430 -0.00026 0.00000 -0.03169 -0.03054 -2.27484 D23 1.38513 0.00054 0.00000 0.03662 0.03669 1.42181 D24 1.08787 0.00060 0.00000 0.04207 0.04233 1.13019 D25 3.11345 0.00040 0.00000 0.03887 0.03878 -3.13096 D26 -1.02185 0.00091 0.00000 0.04094 0.04126 -0.98059 D27 -3.08962 0.00046 0.00000 0.05129 0.05125 -3.03837 D28 -1.06404 0.00026 0.00000 0.04809 0.04771 -1.01633 D29 1.08385 0.00077 0.00000 0.05015 0.05018 1.13403 D30 -2.19102 -0.00011 0.00000 0.03356 0.03304 -2.15797 D31 -1.55848 -0.00032 0.00000 -0.01697 -0.01678 -1.57526 D32 1.26234 -0.00130 0.00000 -0.06280 -0.06276 1.19958 D33 -1.54016 -0.00061 0.00000 -0.04499 -0.04547 -1.58563 D34 1.28066 -0.00159 0.00000 -0.09082 -0.09146 1.18920 D35 2.93709 -0.00075 0.00000 -0.05116 -0.05054 2.88655 D36 -0.52528 -0.00173 0.00000 -0.09699 -0.09652 -0.62180 D37 0.29999 0.00043 0.00000 0.04584 0.04512 0.34511 D38 3.12080 -0.00055 0.00000 0.00001 -0.00087 3.11994 D39 -1.23270 0.00071 0.00000 0.04815 0.04807 -1.18463 D40 -3.12524 0.00024 0.00000 0.02820 0.02841 -3.09683 D41 0.56487 0.00138 0.00000 0.07535 0.07525 0.64012 D42 1.58833 -0.00024 0.00000 0.00219 0.00197 1.59030 D43 -0.30421 -0.00071 0.00000 -0.01776 -0.01768 -0.32190 D44 -2.89729 0.00044 0.00000 0.02939 0.02915 -2.86814 Item Value Threshold Converged? Maximum Force 0.001734 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.095126 0.001800 NO RMS Displacement 0.022681 0.001200 NO Predicted change in Energy=-7.866916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433357 -0.027890 -1.327346 2 1 0 -0.517799 1.035346 -1.457570 3 1 0 -1.063123 -0.595138 -1.990160 4 6 0 0.784645 -0.555799 -0.928944 5 1 0 0.940912 -1.614048 -1.047163 6 6 0 1.609420 0.127828 -0.048814 7 1 0 2.542390 -0.317874 0.244443 8 1 0 1.631927 1.200991 -0.087638 9 6 0 0.546998 -0.031187 1.665933 10 1 0 0.621255 -1.098568 1.757294 11 1 0 1.178704 0.508186 2.350272 12 6 0 -0.677407 0.517946 1.301108 13 1 0 -0.826493 1.574177 1.437907 14 6 0 -1.493784 -0.154629 0.397507 15 1 0 -2.419103 0.301545 0.092338 16 1 0 -1.530726 -1.227366 0.437956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074505 0.000000 3 H 1.075965 1.799864 0.000000 4 C 1.385979 2.123098 2.131191 0.000000 5 H 2.117313 3.052140 2.437945 1.076237 0.000000 6 C 2.414918 2.707996 3.381419 1.386445 2.116066 7 H 3.377822 3.754039 4.250889 2.126762 2.431676 8 H 2.704148 2.554500 3.756190 2.124145 3.053298 9 C 3.149734 3.468076 4.034544 2.658022 3.165676 10 H 3.431262 4.023230 4.139322 2.745391 2.869300 11 H 4.051048 4.201866 5.008240 3.469958 4.012853 12 C 2.695601 2.811313 3.495738 2.874658 3.560721 13 H 3.219907 2.961320 4.063689 3.568550 4.411811 14 C 2.028715 2.410373 2.465861 2.666767 3.185078 15 H 2.463172 2.560397 2.641878 3.470166 4.032079 16 H 2.399845 3.120722 2.552276 2.771347 2.909312 6 7 8 9 10 6 C 0.000000 7 H 1.074748 0.000000 8 H 1.074100 1.801713 0.000000 9 C 2.023458 2.466660 2.402154 0.000000 10 H 2.396360 2.566897 3.116601 1.073854 0.000000 11 H 2.466942 2.641312 2.574644 1.076242 1.801120 12 C 2.684038 3.490305 2.779962 1.390616 2.123145 13 H 3.199365 4.043957 2.917256 2.125010 3.056395 14 C 3.147834 4.042373 3.441386 2.406021 2.685783 15 H 4.034736 5.002323 4.153581 3.374117 3.738472 16 H 3.454564 4.177907 4.021883 2.693643 2.527501 11 12 13 14 15 11 H 0.000000 12 C 2.132133 0.000000 13 H 2.447358 1.075438 0.000000 14 C 3.375620 1.391159 2.125202 0.000000 15 H 4.252668 2.131070 2.442654 1.075843 0.000000 16 H 3.743008 2.125864 3.056877 1.074135 1.801731 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 1.003322 1.196155 0.249070 2 1 0 0.872216 1.276959 1.312480 3 1 0 1.335314 2.108216 -0.215284 4 6 0 1.398921 -0.020948 -0.283002 5 1 0 1.773822 -0.034804 -1.291736 6 6 0 0.964976 -1.218408 0.264730 7 1 0 1.285572 -2.142245 -0.181171 8 1 0 0.811103 -1.276773 1.326148 9 6 0 -0.988275 -1.189694 -0.262876 10 1 0 -0.829222 -1.241462 -1.323623 11 1 0 -1.332099 -2.113012 0.170214 12 6 0 -1.419152 0.014331 0.283458 13 1 0 -1.805478 0.012552 1.287109 14 6 0 -0.963290 1.216155 -0.248646 15 1 0 -1.271906 2.139043 0.210125 16 1 0 -0.818332 1.285982 -1.310662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934188 4.0272616 2.4729853 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7521824803 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 0.000206 0.000530 0.025417 Ang= 2.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619116861 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0017 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 -0.000994675 0.001550506 0.001177905 2 1 -0.000582953 0.000088581 0.001024298 3 1 0.000282753 -0.000632194 0.000535021 4 6 0.002118726 -0.003276590 -0.004409837 5 1 0.000047156 0.000059401 -0.000215673 6 6 -0.001644445 0.001269977 0.001734973 7 1 0.000302320 -0.000529222 0.001021033 8 1 0.000196199 0.000175499 0.000153338 9 6 -0.000346520 0.001338313 0.001731641 10 1 0.000604443 -0.000276094 0.000222998 11 1 0.000430168 0.000111752 -0.000653064 12 6 0.000810284 -0.001837958 -0.003620642 13 1 -0.000192237 0.000011963 0.000401393 14 6 -0.000907873 0.002149381 0.001824410 15 1 -0.000221935 -0.000128822 -0.000185441 16 1 0.000098590 -0.000074494 -0.000742352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004409837 RMS 0.001317413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002755109 RMS 0.000687362 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06452 0.00533 0.01179 0.01231 0.01429 Eigenvalues --- 0.01584 0.01993 0.02364 0.02496 0.02875 Eigenvalues --- 0.03200 0.03417 0.03864 0.04262 0.04986 Eigenvalues --- 0.05627 0.06107 0.06290 0.06579 0.06627 Eigenvalues --- 0.06930 0.07994 0.10605 0.12518 0.13414 Eigenvalues --- 0.13869 0.14006 0.17268 0.32534 0.35580 Eigenvalues --- 0.37587 0.39016 0.39038 0.39670 0.39745 Eigenvalues --- 0.39868 0.39915 0.40303 0.40498 0.43787 Eigenvalues --- 0.47347 0.53910 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 R10 1 -0.53035 0.44866 -0.25340 -0.19890 0.17744 D22 D43 D40 D38 R6 1 0.16772 -0.16143 -0.15667 -0.15612 -0.14962 RFO step: Lambda0=9.650957880D-10 Lambda=-8.95583738D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02905988 RMS(Int)= 0.00086298 Iteration 2 RMS(Cart)= 0.00085759 RMS(Int)= 0.00027824 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00027824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 0.00001 0.00000 -0.00080 -0.00080 2.02972 R2 2.03328 -0.00016 0.00000 0.00061 0.00061 2.03389 R3 2.61912 0.00165 0.00000 0.01477 0.01483 2.63395 R4 3.83372 -0.00044 0.00000 -0.04327 -0.04316 3.79055 R5 2.03379 -0.00003 0.00000 -0.00167 -0.00167 2.03212 R6 2.62000 0.00220 0.00000 0.01637 0.01636 2.63636 R7 2.03098 0.00107 0.00000 0.00787 0.00791 2.03889 R8 2.02976 0.00017 0.00000 0.00031 0.00031 2.03006 R9 3.82378 -0.00009 0.00000 -0.04504 -0.04524 3.77854 R10 4.66131 -0.00015 0.00000 -0.00737 -0.00726 4.65405 R11 4.99136 -0.00038 0.00000 0.05903 0.05893 5.05028 R12 2.02929 0.00034 0.00000 0.00157 0.00157 2.03086 R13 2.03380 -0.00020 0.00000 0.00070 0.00084 2.03464 R14 2.62788 0.00011 0.00000 -0.00592 -0.00597 2.62191 R15 2.03228 0.00009 0.00000 0.00298 0.00298 2.03526 R16 2.62891 -0.00136 0.00000 -0.01048 -0.01047 2.61845 R17 2.03305 0.00019 0.00000 0.00140 0.00140 2.03445 R18 2.02982 0.00004 0.00000 0.00079 0.00079 2.03061 A1 1.98342 0.00051 0.00000 0.00136 0.00129 1.98471 A2 2.07236 0.00035 0.00000 0.00518 0.00520 2.07756 A3 1.69490 -0.00148 0.00000 -0.02803 -0.02812 1.66678 A4 2.08362 -0.00070 0.00000 -0.01743 -0.01762 2.06599 A5 1.75674 -0.00046 0.00000 0.00286 0.00279 1.75953 A6 1.76315 0.00158 0.00000 0.04273 0.04310 1.80625 A7 2.06071 0.00106 0.00000 0.00509 0.00501 2.06573 A8 2.11467 -0.00276 0.00000 -0.02810 -0.02902 2.08565 A9 2.05804 0.00144 0.00000 0.00911 0.00903 2.06707 A10 2.07732 -0.00007 0.00000 -0.02145 -0.02239 2.05493 A11 2.07392 -0.00016 0.00000 -0.00485 -0.00566 2.06827 A12 1.75877 0.00098 0.00000 0.04661 0.04705 1.80582 A13 1.98888 0.00018 0.00000 -0.00733 -0.00773 1.98115 A14 1.69124 -0.00050 0.00000 -0.00494 -0.00504 1.68620 A15 1.20217 0.00012 0.00000 -0.03289 -0.03298 1.16918 A16 1.68495 0.00012 0.00000 0.00957 0.00942 1.69437 A17 1.76326 0.00009 0.00000 0.01703 0.01685 1.78012 A18 1.78129 -0.00071 0.00000 -0.01139 -0.01119 1.77010 A19 1.44805 -0.00012 0.00000 -0.01069 -0.01032 1.43773 A20 2.22303 -0.00040 0.00000 -0.01080 -0.01104 2.21199 A21 1.98609 -0.00026 0.00000 -0.00490 -0.00488 1.98121 A22 2.06657 0.00041 0.00000 0.01528 0.01510 2.08167 A23 2.07798 0.00015 0.00000 -0.01815 -0.01799 2.05999 A24 2.06749 -0.00103 0.00000 -0.01420 -0.01404 2.05344 A25 2.08999 0.00221 0.00000 0.03927 0.03843 2.12842 A26 2.06701 -0.00101 0.00000 -0.01463 -0.01448 2.05254 A27 1.78779 -0.00096 0.00000 -0.02592 -0.02549 1.76230 A28 1.75373 0.00041 0.00000 0.01006 0.00984 1.76357 A29 1.68342 -0.00023 0.00000 0.00179 0.00187 1.68529 A30 2.07599 0.00021 0.00000 -0.00112 -0.00103 2.07496 A31 2.06981 0.00047 0.00000 0.01717 0.01690 2.08670 A32 1.98730 -0.00022 0.00000 -0.00740 -0.00743 1.97987 D1 -2.86760 -0.00058 0.00000 0.00258 0.00272 -2.86489 D2 0.61459 -0.00005 0.00000 0.04659 0.04652 0.66112 D3 -0.31119 -0.00013 0.00000 -0.01700 -0.01689 -0.32808 D4 -3.11218 0.00041 0.00000 0.02701 0.02692 -3.08526 D5 1.59147 0.00008 0.00000 0.00782 0.00758 1.59906 D6 -1.20952 0.00062 0.00000 0.05183 0.05139 -1.15813 D7 -1.16761 -0.00004 0.00000 -0.00345 -0.00350 -1.17111 D8 0.97933 -0.00001 0.00000 -0.01025 -0.01015 0.96918 D9 3.00014 -0.00020 0.00000 -0.01531 -0.01525 2.98490 D10 3.09510 -0.00007 0.00000 0.00201 0.00196 3.09707 D11 -1.04114 -0.00004 0.00000 -0.00478 -0.00469 -1.04583 D12 0.97967 -0.00023 0.00000 -0.00985 -0.00978 0.96989 D13 0.94761 0.00029 0.00000 0.00477 0.00424 0.95185 D14 3.09455 0.00033 0.00000 -0.00202 -0.00241 3.09214 D15 -1.16783 0.00013 0.00000 -0.00709 -0.00750 -1.17533 D16 3.13148 -0.00078 0.00000 -0.02856 -0.02874 3.10274 D17 -0.59215 -0.00083 0.00000 -0.09297 -0.09275 -0.68490 D18 1.22544 -0.00087 0.00000 -0.07179 -0.07159 1.15385 D19 0.32999 -0.00017 0.00000 0.01612 0.01586 0.34585 D20 2.88955 -0.00022 0.00000 -0.04829 -0.04815 2.84140 D21 -1.57605 -0.00026 0.00000 -0.02710 -0.02699 -1.60304 D22 -2.27484 -0.00084 0.00000 -0.07174 -0.07126 -2.34611 D23 1.42181 -0.00069 0.00000 -0.01141 -0.01132 1.41049 D24 1.13019 0.00033 0.00000 0.05220 0.05257 1.18276 D25 -3.13096 0.00011 0.00000 0.05348 0.05404 -3.07691 D26 -0.98059 0.00004 0.00000 0.03601 0.03663 -0.94396 D27 -3.03837 0.00027 0.00000 0.05760 0.05762 -2.98074 D28 -1.01633 0.00004 0.00000 0.05888 0.05910 -0.95723 D29 1.13403 -0.00002 0.00000 0.04140 0.04169 1.17572 D30 -2.15797 -0.00003 0.00000 0.04322 0.04273 -2.11524 D31 -1.57526 -0.00016 0.00000 -0.03035 -0.03048 -1.60574 D32 1.19958 0.00011 0.00000 -0.00223 -0.00228 1.19730 D33 -1.58563 -0.00012 0.00000 -0.04988 -0.04979 -1.63542 D34 1.18920 0.00015 0.00000 -0.02176 -0.02159 1.16761 D35 2.88655 -0.00002 0.00000 -0.04026 -0.04020 2.84635 D36 -0.62180 0.00025 0.00000 -0.01215 -0.01199 -0.63380 D37 0.34511 -0.00046 0.00000 -0.02496 -0.02495 0.32016 D38 3.11994 -0.00018 0.00000 0.00316 0.00325 3.12319 D39 -1.18463 0.00007 0.00000 -0.01262 -0.01260 -1.19723 D40 -3.09683 0.00011 0.00000 -0.00718 -0.00734 -3.10417 D41 0.64012 -0.00063 0.00000 -0.02021 -0.02032 0.61979 D42 1.59030 0.00034 0.00000 0.01558 0.01567 1.60597 D43 -0.32190 0.00038 0.00000 0.02101 0.02093 -0.30096 D44 -2.86814 -0.00036 0.00000 0.00798 0.00795 -2.86019 Item Value Threshold Converged? Maximum Force 0.002755 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.118191 0.001800 NO RMS Displacement 0.028867 0.001200 NO Predicted change in Energy=-4.827921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439396 -0.025457 -1.305350 2 1 0 -0.537983 1.039500 -1.404335 3 1 0 -1.065719 -0.582757 -1.980278 4 6 0 0.799495 -0.560671 -0.956854 5 1 0 0.962720 -1.612514 -1.109707 6 6 0 1.601152 0.108404 -0.031657 7 1 0 2.538023 -0.349636 0.245054 8 1 0 1.643751 1.181089 -0.071292 9 6 0 0.555366 -0.017845 1.667892 10 1 0 0.653422 -1.079198 1.805229 11 1 0 1.159498 0.560673 2.345824 12 6 0 -0.668684 0.505351 1.276743 13 1 0 -0.827087 1.561949 1.412634 14 6 0 -1.501170 -0.159949 0.391141 15 1 0 -2.424440 0.307429 0.094215 16 1 0 -1.554493 -1.232845 0.417863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074082 0.000000 3 H 1.076286 1.800537 0.000000 4 C 1.393827 2.132987 2.127653 0.000000 5 H 2.126724 3.061388 2.435745 1.075351 0.000000 6 C 2.409159 2.706858 3.374467 1.395101 2.128697 7 H 3.372516 3.756593 4.241863 2.124052 2.431424 8 H 2.705209 2.560667 3.754545 2.128548 3.057177 9 C 3.135247 3.428114 4.031896 2.691384 3.228617 10 H 3.461260 4.026118 4.187119 2.814127 2.979421 11 H 4.028782 4.144202 4.997417 3.506380 4.086828 12 C 2.646041 2.736892 3.456848 2.877657 3.583571 13 H 3.171372 2.879556 4.021015 3.572920 4.432024 14 C 2.005874 2.364347 2.447859 2.696428 3.230053 15 H 2.451529 2.517995 2.634781 3.500300 4.075348 16 H 2.381321 3.085004 2.532310 2.807654 2.968835 6 7 8 9 10 6 C 0.000000 7 H 1.078933 0.000000 8 H 1.074262 1.800809 0.000000 9 C 1.999518 2.462819 2.376296 0.000000 10 H 2.383850 2.553062 3.100158 1.074685 0.000000 11 H 2.460085 2.672494 2.542020 1.076685 1.799314 12 C 2.649836 3.475392 2.760648 1.387454 2.130271 13 H 3.177280 4.042445 2.907255 2.114730 3.053145 14 C 3.142478 4.046282 3.450037 2.424794 2.736226 15 H 4.032473 5.008046 4.164235 3.385485 3.784645 16 H 3.458194 4.190299 4.036721 2.736842 2.612141 11 12 13 14 15 11 H 0.000000 12 C 2.118548 0.000000 13 H 2.412451 1.077014 0.000000 14 C 3.379236 1.385621 2.112526 0.000000 15 H 4.240105 2.126083 2.421485 1.076585 0.000000 16 H 3.781466 2.131586 3.054434 1.074553 1.798333 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 0.903911 1.245847 0.256917 2 1 0 0.726554 1.312149 1.314178 3 1 0 1.194231 2.179628 -0.192704 4 6 0 1.428849 0.066303 -0.268314 5 1 0 1.842244 0.088659 -1.260779 6 6 0 1.016447 -1.160677 0.252023 7 1 0 1.412905 -2.056589 -0.199929 8 1 0 0.870227 -1.244484 1.312982 9 6 0 -0.915419 -1.255732 -0.254859 10 1 0 -0.769777 -1.343559 -1.316001 11 1 0 -1.224743 -2.174395 0.213786 12 6 0 -1.395487 -0.063425 0.267602 13 1 0 -1.793447 -0.080451 1.268250 14 6 0 -1.033028 1.166205 -0.258308 15 1 0 -1.407324 2.061773 0.207413 16 1 0 -0.882508 1.266148 -1.317562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873734 4.0604719 2.4745628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9321502304 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999552 -0.000206 0.003588 -0.029716 Ang= -3.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618764999 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0017 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 0.003760920 -0.001983293 -0.005147750 2 1 0.000768997 -0.000076060 -0.000697507 3 1 -0.000725854 0.000563683 -0.000176136 4 6 -0.007063967 0.003815875 0.005669494 5 1 0.000093393 -0.000013105 -0.000118209 6 6 0.004792162 -0.001805533 -0.003121685 7 1 -0.001435723 0.001504064 0.001606085 8 1 -0.000097675 0.000162958 0.000377981 9 6 0.002446854 -0.002830525 -0.000774183 10 1 -0.000590426 -0.000038001 -0.000556664 11 1 0.001219170 -0.000281087 -0.001273332 12 6 -0.005443494 0.004044675 0.003913655 13 1 0.000316121 -0.000335207 -0.000308739 14 6 0.000350225 -0.003203299 0.000031967 15 1 0.000730392 0.000364241 -0.000209818 16 1 0.000878903 0.000110616 0.000784840 ------------------------------------------------------------------- Cartesian Forces: Max 0.007063967 RMS 0.002409922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004695276 RMS 0.001152986 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06495 -0.00011 0.01155 0.01289 0.01448 Eigenvalues --- 0.01594 0.02228 0.02394 0.02586 0.02996 Eigenvalues --- 0.03203 0.03409 0.03960 0.04440 0.05246 Eigenvalues --- 0.05566 0.06127 0.06315 0.06589 0.06599 Eigenvalues --- 0.07037 0.07964 0.10601 0.12502 0.13421 Eigenvalues --- 0.13726 0.14038 0.18417 0.32524 0.35535 Eigenvalues --- 0.37443 0.39009 0.39039 0.39669 0.39745 Eigenvalues --- 0.39867 0.39913 0.40310 0.40498 0.43832 Eigenvalues --- 0.47350 0.53903 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 D22 1 0.51343 -0.46712 0.24334 0.20117 -0.18442 R10 D43 D40 R6 R14 1 -0.17651 0.16377 0.15606 0.15214 0.15099 RFO step: Lambda0=4.991100604D-05 Lambda=-1.12414913D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.05969867 RMS(Int)= 0.00406434 Iteration 2 RMS(Cart)= 0.00323052 RMS(Int)= 0.00167634 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00167634 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 -0.00008 0.00000 -0.00085 -0.00085 2.02887 R2 2.03389 0.00024 0.00000 -0.00171 -0.00171 2.03217 R3 2.63395 -0.00350 0.00000 -0.00191 -0.00139 2.63257 R4 3.79055 0.00237 0.00000 0.08879 0.09137 3.88193 R5 2.03212 0.00004 0.00000 -0.00224 -0.00224 2.02988 R6 2.63636 -0.00050 0.00000 -0.00418 -0.00441 2.63195 R7 2.03889 -0.00096 0.00000 -0.00704 -0.00627 2.03261 R8 2.03006 0.00014 0.00000 -0.00221 -0.00221 2.02785 R9 3.77854 0.00048 0.00000 0.07576 0.07044 3.84898 R10 4.65405 -0.00012 0.00000 -0.00887 -0.00973 4.64432 R11 5.05028 -0.00141 0.00000 -0.20470 -0.20247 4.84781 R12 2.03086 -0.00009 0.00000 -0.00101 -0.00101 2.02985 R13 2.03464 0.00053 0.00000 -0.00749 -0.00645 2.02819 R14 2.62191 0.00311 0.00000 -0.00891 -0.00935 2.61256 R15 2.03526 -0.00041 0.00000 -0.00148 -0.00148 2.03378 R16 2.61845 0.00120 0.00000 -0.00591 -0.00578 2.61267 R17 2.03445 -0.00041 0.00000 -0.00129 -0.00129 2.03316 R18 2.03061 -0.00013 0.00000 -0.00036 -0.00036 2.03025 A1 1.98471 -0.00050 0.00000 0.01224 0.01186 1.99657 A2 2.07756 -0.00006 0.00000 -0.00595 -0.00594 2.07163 A3 1.66678 0.00171 0.00000 -0.01953 -0.01924 1.64754 A4 2.06599 0.00086 0.00000 0.01373 0.01376 2.07975 A5 1.75953 0.00066 0.00000 -0.01168 -0.01098 1.74855 A6 1.80625 -0.00277 0.00000 -0.00415 -0.00561 1.80064 A7 2.06573 -0.00185 0.00000 0.01580 0.01586 2.08159 A8 2.08565 0.00470 0.00000 -0.03005 -0.03140 2.05425 A9 2.06707 -0.00236 0.00000 0.02056 0.02130 2.08837 A10 2.05493 0.00111 0.00000 0.06095 0.06029 2.11522 A11 2.06827 0.00021 0.00000 -0.02574 -0.02673 2.04154 A12 1.80582 -0.00179 0.00000 -0.03684 -0.03817 1.76765 A13 1.98115 -0.00067 0.00000 0.01900 0.01763 1.99878 A14 1.68620 0.00073 0.00000 -0.00763 -0.01008 1.67612 A15 1.16918 0.00036 0.00000 0.09451 0.09145 1.26064 A16 1.69437 -0.00043 0.00000 0.00621 0.00463 1.69900 A17 1.78012 -0.00081 0.00000 -0.03624 -0.03618 1.74393 A18 1.77010 0.00117 0.00000 -0.03068 -0.03151 1.73859 A19 1.43773 -0.00004 0.00000 0.06780 0.07070 1.50843 A20 2.21199 0.00096 0.00000 -0.02252 -0.02955 2.18244 A21 1.98121 0.00054 0.00000 0.00467 0.00478 1.98599 A22 2.08167 -0.00079 0.00000 -0.02684 -0.02643 2.05524 A23 2.05999 0.00024 0.00000 0.05682 0.05617 2.11616 A24 2.05344 0.00169 0.00000 0.01332 0.01414 2.06759 A25 2.12842 -0.00384 0.00000 -0.02573 -0.02724 2.10118 A26 2.05254 0.00187 0.00000 0.00934 0.00955 2.06209 A27 1.76230 0.00196 0.00000 -0.01082 -0.01288 1.74942 A28 1.76357 -0.00104 0.00000 -0.01699 -0.01607 1.74750 A29 1.68529 -0.00041 0.00000 -0.00639 -0.00576 1.67954 A30 2.07496 -0.00050 0.00000 0.01702 0.01703 2.09199 A31 2.08670 -0.00055 0.00000 -0.00715 -0.00702 2.07969 A32 1.97987 0.00072 0.00000 0.00882 0.00845 1.98832 D1 -2.86489 0.00050 0.00000 -0.03333 -0.03416 -2.89905 D2 0.66112 -0.00034 0.00000 -0.05593 -0.05544 0.60568 D3 -0.32808 0.00086 0.00000 0.00599 0.00569 -0.32239 D4 -3.08526 0.00002 0.00000 -0.01660 -0.01559 -3.10085 D5 1.59906 0.00021 0.00000 -0.00481 -0.00532 1.59374 D6 -1.15813 -0.00063 0.00000 -0.02741 -0.02659 -1.18472 D7 -1.17111 0.00034 0.00000 -0.00319 -0.00305 -1.17416 D8 0.96918 0.00013 0.00000 0.00529 0.00529 0.97447 D9 2.98490 0.00054 0.00000 0.00901 0.00913 2.99403 D10 3.09707 0.00029 0.00000 -0.00854 -0.00852 3.08854 D11 -1.04583 0.00007 0.00000 -0.00007 -0.00019 -1.04602 D12 0.96989 0.00049 0.00000 0.00365 0.00365 0.97354 D13 0.95185 0.00014 0.00000 -0.01724 -0.01704 0.93482 D14 3.09214 -0.00007 0.00000 -0.00876 -0.00870 3.08344 D15 -1.17533 0.00034 0.00000 -0.00504 -0.00486 -1.18019 D16 3.10274 0.00068 0.00000 0.03301 0.03006 3.13280 D17 -0.68490 0.00148 0.00000 0.12668 0.12609 -0.55881 D18 1.15385 0.00132 0.00000 0.08408 0.08177 1.23562 D19 0.34585 -0.00028 0.00000 0.01145 0.00995 0.35580 D20 2.84140 0.00052 0.00000 0.10512 0.10598 2.94738 D21 -1.60304 0.00036 0.00000 0.06252 0.06166 -1.54138 D22 -2.34611 0.00154 0.00000 0.08672 0.09414 -2.25197 D23 1.41049 0.00050 0.00000 0.01467 0.01668 1.42717 D24 1.18276 -0.00018 0.00000 -0.14945 -0.14856 1.03420 D25 -3.07691 0.00006 0.00000 -0.15146 -0.15076 3.05551 D26 -0.94396 0.00047 0.00000 -0.11474 -0.11403 -1.05799 D27 -2.98074 -0.00020 0.00000 -0.18998 -0.18978 3.11266 D28 -0.95723 0.00004 0.00000 -0.19199 -0.19198 -1.14922 D29 1.17572 0.00045 0.00000 -0.15527 -0.15525 1.02047 D30 -2.11524 -0.00009 0.00000 -0.15399 -0.15762 -2.27286 D31 -1.60574 0.00017 0.00000 0.09370 0.09401 -1.51173 D32 1.19730 -0.00034 0.00000 0.08552 0.08452 1.28182 D33 -1.63542 0.00018 0.00000 0.17302 0.17278 -1.46264 D34 1.16761 -0.00033 0.00000 0.16485 0.16329 1.33091 D35 2.84635 0.00022 0.00000 0.11530 0.11639 2.96274 D36 -0.63380 -0.00029 0.00000 0.10712 0.10690 -0.52689 D37 0.32016 0.00004 0.00000 0.05374 0.05110 0.37126 D38 3.12319 -0.00047 0.00000 0.04557 0.04161 -3.11838 D39 -1.19723 0.00011 0.00000 -0.02291 -0.02240 -1.21963 D40 -3.10417 0.00028 0.00000 -0.00209 -0.00106 -3.10523 D41 0.61979 0.00066 0.00000 -0.03988 -0.03961 0.58018 D42 1.60597 -0.00044 0.00000 -0.03035 -0.03098 1.57500 D43 -0.30096 -0.00026 0.00000 -0.00952 -0.00964 -0.31061 D44 -2.86019 0.00012 0.00000 -0.04731 -0.04820 -2.90838 Item Value Threshold Converged? Maximum Force 0.004695 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.252696 0.001800 NO RMS Displacement 0.060100 0.001200 NO Predicted change in Energy=-6.175113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416155 -0.047827 -1.317334 2 1 0 -0.505954 1.017410 -1.416810 3 1 0 -1.055899 -0.610675 -1.973359 4 6 0 0.814913 -0.583500 -0.945535 5 1 0 0.984491 -1.638124 -1.058893 6 6 0 1.597333 0.148536 -0.055734 7 1 0 2.553706 -0.215915 0.275128 8 1 0 1.521584 1.217727 -0.106939 9 6 0 0.536910 -0.058806 1.670833 10 1 0 0.573587 -1.130878 1.726620 11 1 0 1.200716 0.433309 2.355743 12 6 0 -0.654217 0.525298 1.281784 13 1 0 -0.759173 1.591745 1.381491 14 6 0 -1.508964 -0.136467 0.419835 15 1 0 -2.417751 0.339825 0.096084 16 1 0 -1.570671 -1.208137 0.464210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073634 0.000000 3 H 1.075379 1.806336 0.000000 4 C 1.393094 2.128310 2.134737 0.000000 5 H 2.134865 3.066169 2.460710 1.074169 0.000000 6 C 2.384182 2.651657 3.360555 1.392768 2.138705 7 H 3.374057 3.707460 4.270922 2.156046 2.502943 8 H 2.611803 2.422148 3.670150 2.108802 3.057870 9 C 3.136494 3.432105 4.015188 2.682903 3.185275 10 H 3.379090 3.957488 4.076234 2.738298 2.860983 11 H 4.041937 4.181633 4.992328 3.475799 3.999666 12 C 2.672183 2.747102 3.470986 2.889417 3.583927 13 H 3.176400 2.867833 4.024142 3.553096 4.407708 14 C 2.054226 2.389713 2.481435 2.732120 3.264802 15 H 2.480809 2.530403 2.653429 3.519605 4.101403 16 H 2.419324 3.102406 2.561971 2.840522 3.005592 6 7 8 9 10 6 C 0.000000 7 H 1.075613 0.000000 8 H 1.073093 1.807368 0.000000 9 C 2.036791 2.457669 2.399915 0.000000 10 H 2.421103 2.620088 3.126753 1.074150 0.000000 11 H 2.460410 2.565352 2.604433 1.073274 1.798825 12 C 2.645823 3.442895 2.672475 1.382505 2.109100 13 H 3.114737 3.932790 2.749030 2.118459 3.050908 14 C 3.155388 4.066022 3.360886 2.399298 2.652086 15 H 4.022504 5.005626 4.041076 3.371760 3.710758 16 H 3.485276 4.246262 3.971532 2.686782 2.489476 11 12 13 14 15 11 H 0.000000 12 C 2.145373 0.000000 13 H 2.476349 1.076228 0.000000 14 C 3.378572 1.382563 2.115109 0.000000 15 H 4.267096 2.133152 2.443452 1.075901 0.000000 16 H 3.735348 2.124408 3.056022 1.074362 1.802567 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 0.911554 1.252863 0.233369 2 1 0 0.745045 1.309391 1.292505 3 1 0 1.162017 2.191598 -0.227592 4 6 0 1.429555 0.074943 -0.300382 5 1 0 1.809332 0.076204 -1.305174 6 6 0 1.045939 -1.126860 0.289795 7 1 0 1.405649 -2.069885 -0.082034 8 1 0 0.848596 -1.109985 1.344451 9 6 0 -0.902404 -1.251646 -0.290639 10 1 0 -0.730889 -1.239247 -1.350935 11 1 0 -1.148959 -2.221741 0.096716 12 6 0 -1.392287 -0.099534 0.295853 13 1 0 -1.725809 -0.146185 1.318034 14 6 0 -1.085557 1.139986 -0.234232 15 1 0 -1.443524 2.032474 0.248352 16 1 0 -0.962263 1.238865 -1.296905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6317226 3.9868122 2.4810708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8201965215 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000132 -0.004068 -0.008319 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617755108 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0017 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 0.002215492 -0.005725098 -0.002179201 2 1 0.000383979 -0.000371221 -0.001713146 3 1 -0.000748650 0.000541903 -0.000313728 4 6 -0.006207535 0.008605387 0.004063755 5 1 0.000813938 -0.000048279 -0.000722103 6 6 -0.001153685 -0.004195701 0.002401737 7 1 -0.000196576 -0.000959274 -0.001790658 8 1 0.003481120 0.000864703 0.000512669 9 6 0.005590874 -0.003814116 -0.004236015 10 1 0.001034081 -0.000280985 0.001209058 11 1 -0.000625825 0.002996319 0.000447273 12 6 -0.005612493 0.003788673 0.004009052 13 1 -0.000613987 -0.000305780 0.001702838 14 6 0.000652816 -0.001945862 -0.003942801 15 1 0.000768100 0.000611273 0.000181418 16 1 0.000218349 0.000238057 0.000369853 ------------------------------------------------------------------- Cartesian Forces: Max 0.008605387 RMS 0.002817772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006195686 RMS 0.001452995 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06577 0.00363 0.01108 0.01210 0.01428 Eigenvalues --- 0.01586 0.02106 0.02340 0.02608 0.03050 Eigenvalues --- 0.03235 0.03439 0.04064 0.04413 0.05342 Eigenvalues --- 0.05706 0.06133 0.06436 0.06655 0.06727 Eigenvalues --- 0.07247 0.08047 0.10597 0.12615 0.13413 Eigenvalues --- 0.13747 0.14126 0.19421 0.32468 0.35794 Eigenvalues --- 0.37734 0.39028 0.39039 0.39676 0.39746 Eigenvalues --- 0.39872 0.39918 0.40315 0.40498 0.43996 Eigenvalues --- 0.47352 0.53981 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 R10 1 -0.51442 0.45574 -0.24954 -0.20520 0.18357 D22 D43 D38 D40 R14 1 0.18159 -0.16650 -0.16267 -0.15558 -0.14954 RFO step: Lambda0=1.006818154D-04 Lambda=-2.75408239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03920809 RMS(Int)= 0.00148645 Iteration 2 RMS(Cart)= 0.00122228 RMS(Int)= 0.00052034 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00052034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00024 0.00000 0.00096 0.00096 2.02983 R2 2.03217 0.00035 0.00000 0.00114 0.00114 2.03331 R3 2.63257 -0.00353 0.00000 -0.00699 -0.00675 2.62582 R4 3.88193 0.00053 0.00000 -0.06572 -0.06494 3.81698 R5 2.02988 0.00025 0.00000 0.00312 0.00312 2.03301 R6 2.63195 -0.00067 0.00000 -0.00824 -0.00824 2.62371 R7 2.03261 -0.00075 0.00000 -0.00008 0.00033 2.03294 R8 2.02785 0.00059 0.00000 0.00242 0.00242 2.03027 R9 3.84898 -0.00185 0.00000 -0.02444 -0.02571 3.82327 R10 4.64432 -0.00046 0.00000 -0.00286 -0.00357 4.64075 R11 4.84781 0.00075 0.00000 0.08510 0.08586 4.93368 R12 2.02985 0.00038 0.00000 0.00043 0.00043 2.03028 R13 2.02819 0.00137 0.00000 0.00465 0.00493 2.03313 R14 2.61256 0.00516 0.00000 0.01318 0.01294 2.62549 R15 2.03378 -0.00009 0.00000 -0.00115 -0.00115 2.03263 R16 2.61267 0.00326 0.00000 0.01526 0.01527 2.62793 R17 2.03316 -0.00043 0.00000 0.00000 0.00000 2.03316 R18 2.03025 -0.00023 0.00000 -0.00055 -0.00055 2.02970 A1 1.99657 -0.00078 0.00000 -0.01050 -0.01077 1.98579 A2 2.07163 -0.00048 0.00000 0.00241 0.00248 2.07411 A3 1.64754 0.00158 0.00000 0.03155 0.03141 1.67896 A4 2.07975 0.00129 0.00000 -0.00312 -0.00311 2.07665 A5 1.74855 0.00100 0.00000 0.00902 0.00900 1.75756 A6 1.80064 -0.00258 0.00000 -0.01833 -0.01822 1.78242 A7 2.08159 -0.00235 0.00000 -0.01730 -0.01717 2.06441 A8 2.05425 0.00620 0.00000 0.04519 0.04474 2.09899 A9 2.08837 -0.00343 0.00000 -0.02415 -0.02397 2.06439 A10 2.11522 -0.00023 0.00000 -0.02939 -0.02888 2.08634 A11 2.04154 0.00069 0.00000 0.02691 0.02685 2.06838 A12 1.76765 -0.00148 0.00000 0.00226 0.00177 1.76942 A13 1.99878 -0.00079 0.00000 -0.01189 -0.01227 1.98651 A14 1.67612 0.00123 0.00000 0.01509 0.01444 1.69056 A15 1.26064 -0.00095 0.00000 -0.04063 -0.04163 1.21901 A16 1.69900 -0.00030 0.00000 -0.01004 -0.01043 1.68857 A17 1.74393 -0.00027 0.00000 0.00891 0.00867 1.75260 A18 1.73859 0.00121 0.00000 0.03303 0.03299 1.77158 A19 1.50843 -0.00072 0.00000 -0.05206 -0.05133 1.45710 A20 2.18244 0.00107 0.00000 0.03677 0.03470 2.21714 A21 1.98599 0.00028 0.00000 -0.00105 -0.00101 1.98499 A22 2.05524 -0.00020 0.00000 0.01277 0.01290 2.06814 A23 2.11616 -0.00044 0.00000 -0.02891 -0.02915 2.08702 A24 2.06759 0.00174 0.00000 -0.00161 -0.00115 2.06644 A25 2.10118 -0.00415 0.00000 -0.00617 -0.00704 2.09414 A26 2.06209 0.00214 0.00000 0.00329 0.00346 2.06555 A27 1.74942 0.00220 0.00000 0.03481 0.03416 1.78358 A28 1.74750 -0.00051 0.00000 0.00881 0.00916 1.75666 A29 1.67954 -0.00099 0.00000 -0.00245 -0.00205 1.67749 A30 2.09199 -0.00032 0.00000 -0.01612 -0.01647 2.07551 A31 2.07969 -0.00070 0.00000 -0.00503 -0.00529 2.07439 A32 1.98832 0.00060 0.00000 -0.00071 -0.00100 1.98732 D1 -2.89905 0.00093 0.00000 0.02973 0.02965 -2.86940 D2 0.60568 0.00042 0.00000 0.02360 0.02376 0.62944 D3 -0.32239 0.00073 0.00000 0.00508 0.00497 -0.31742 D4 -3.10085 0.00022 0.00000 -0.00106 -0.00091 -3.10177 D5 1.59374 0.00080 0.00000 0.00236 0.00242 1.59616 D6 -1.18472 0.00029 0.00000 -0.00378 -0.00347 -1.18819 D7 -1.17416 -0.00041 0.00000 -0.00141 -0.00136 -1.17552 D8 0.97447 -0.00019 0.00000 -0.00420 -0.00398 0.97049 D9 2.99403 0.00008 0.00000 -0.00373 -0.00363 2.99040 D10 3.08854 -0.00016 0.00000 0.00039 0.00023 3.08877 D11 -1.04602 0.00007 0.00000 -0.00240 -0.00239 -1.04841 D12 0.97354 0.00033 0.00000 -0.00193 -0.00204 0.97150 D13 0.93482 -0.00101 0.00000 0.00696 0.00680 0.94161 D14 3.08344 -0.00079 0.00000 0.00418 0.00419 3.08762 D15 -1.18019 -0.00052 0.00000 0.00465 0.00453 -1.17566 D16 3.13280 0.00097 0.00000 -0.02165 -0.02219 3.11061 D17 -0.55881 0.00007 0.00000 -0.05291 -0.05297 -0.61178 D18 1.23562 0.00089 0.00000 -0.02540 -0.02597 1.20965 D19 0.35580 0.00022 0.00000 -0.02936 -0.02954 0.32626 D20 2.94738 -0.00068 0.00000 -0.06062 -0.06032 2.88705 D21 -1.54138 0.00014 0.00000 -0.03312 -0.03332 -1.57470 D22 -2.25197 0.00046 0.00000 -0.02986 -0.02769 -2.27965 D23 1.42717 0.00092 0.00000 -0.01086 -0.01011 1.41706 D24 1.03420 0.00098 0.00000 0.08385 0.08403 1.11824 D25 3.05551 0.00113 0.00000 0.08220 0.08223 3.13774 D26 -1.05799 0.00096 0.00000 0.06510 0.06518 -0.99280 D27 3.11266 0.00170 0.00000 0.11684 0.11692 -3.05360 D28 -1.14922 0.00186 0.00000 0.11520 0.11512 -1.03410 D29 1.02047 0.00169 0.00000 0.09809 0.09807 1.11855 D30 -2.27286 0.00151 0.00000 0.09871 0.09751 -2.17536 D31 -1.51173 -0.00038 0.00000 -0.05765 -0.05714 -1.56888 D32 1.28182 -0.00080 0.00000 -0.07139 -0.07123 1.21058 D33 -1.46264 -0.00108 0.00000 -0.10467 -0.10527 -1.56791 D34 1.33091 -0.00151 0.00000 -0.11841 -0.11936 1.21155 D35 2.96274 -0.00068 0.00000 -0.06901 -0.06873 2.89402 D36 -0.52689 -0.00110 0.00000 -0.08275 -0.08282 -0.60971 D37 0.37126 -0.00004 0.00000 -0.03465 -0.03550 0.33575 D38 -3.11838 -0.00046 0.00000 -0.04839 -0.04959 3.11521 D39 -1.21963 0.00092 0.00000 0.03114 0.03106 -1.18857 D40 -3.10523 0.00020 0.00000 0.00346 0.00388 -3.10134 D41 0.58018 0.00087 0.00000 0.04804 0.04795 0.62813 D42 1.57500 0.00042 0.00000 0.01649 0.01608 1.59107 D43 -0.31061 -0.00030 0.00000 -0.01118 -0.01110 -0.32170 D44 -2.90838 0.00038 0.00000 0.03340 0.03297 -2.87541 Item Value Threshold Converged? Maximum Force 0.006196 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.177003 0.001800 NO RMS Displacement 0.039132 0.001200 NO Predicted change in Energy=-1.543212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434848 -0.034333 -1.318823 2 1 0 -0.527268 1.028783 -1.441387 3 1 0 -1.063484 -0.603642 -1.980971 4 6 0 0.793437 -0.560829 -0.938173 5 1 0 0.955782 -1.617072 -1.062214 6 6 0 1.604905 0.129341 -0.047747 7 1 0 2.540559 -0.302416 0.261210 8 1 0 1.615250 1.202847 -0.089655 9 6 0 0.545410 -0.035388 1.667950 10 1 0 0.615693 -1.103707 1.757639 11 1 0 1.187891 0.499201 2.345417 12 6 0 -0.672601 0.519846 1.295842 13 1 0 -0.814250 1.577857 1.428160 14 6 0 -1.495520 -0.149113 0.396297 15 1 0 -2.417560 0.313846 0.091215 16 1 0 -1.538941 -1.221698 0.432365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074141 0.000000 3 H 1.075981 1.800969 0.000000 4 C 1.389524 2.127052 2.130121 0.000000 5 H 2.122442 3.056756 2.438973 1.075821 0.000000 6 C 2.408945 2.701368 3.375636 1.388407 2.121430 7 H 3.379559 3.752664 4.255260 2.134884 2.447711 8 H 2.691537 2.539264 3.743808 2.122713 3.054949 9 C 3.143520 3.457032 4.028160 2.670109 3.181812 10 H 3.422253 4.010940 4.128790 2.755670 2.886309 11 H 4.042844 4.190717 5.000258 3.472926 4.018014 12 C 2.683303 2.787931 3.486047 2.882351 3.574700 13 H 3.207650 2.935667 4.055025 3.571858 4.420696 14 C 2.019861 2.387893 2.458588 2.681352 3.207966 15 H 2.457760 2.536377 2.639936 3.483561 4.054415 16 H 2.386528 3.098241 2.536187 2.784800 2.934916 6 7 8 9 10 6 C 0.000000 7 H 1.075787 0.000000 8 H 1.074373 1.801422 0.000000 9 C 2.023186 2.455778 2.401449 0.000000 10 H 2.399660 2.566414 3.119583 1.074379 0.000000 11 H 2.457220 2.610789 2.570472 1.075885 1.800613 12 C 2.672968 3.474331 2.760499 1.389352 2.123413 13 H 3.182579 4.018949 2.889094 2.123378 3.056808 14 C 3.144416 4.041249 3.426490 2.407370 2.687326 15 H 4.029092 4.999163 4.133594 3.374500 3.739926 16 H 3.455370 4.185295 4.012461 2.697873 2.532335 11 12 13 14 15 11 H 0.000000 12 C 2.136226 0.000000 13 H 2.452229 1.075621 0.000000 14 C 3.379360 1.390641 2.123981 0.000000 15 H 4.256179 2.130363 2.440441 1.075901 0.000000 16 H 3.749249 2.128172 3.058479 1.074070 1.801735 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 0.976854 1.208446 0.245019 2 1 0 0.830322 1.290006 1.305988 3 1 0 1.297042 2.124215 -0.220367 4 6 0 1.412533 -0.001929 -0.280293 5 1 0 1.798748 -0.012332 -1.284345 6 6 0 0.978071 -1.200370 0.269849 7 1 0 1.299991 -2.130671 -0.164002 8 1 0 0.817462 -1.249102 1.331031 9 6 0 -0.971719 -1.203896 -0.270139 10 1 0 -0.808787 -1.249002 -1.331133 11 1 0 -1.290730 -2.137485 0.159013 12 6 0 -1.414380 -0.008405 0.282267 13 1 0 -1.796784 -0.020000 1.287549 14 6 0 -0.982425 1.203328 -0.245937 15 1 0 -1.306156 2.118250 0.218476 16 1 0 -0.834715 1.283084 -1.306808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990786 4.0294291 2.4753427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8113068009 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 0.000137 0.001780 0.030482 Ang= 3.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619233855 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0017 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 -0.000529963 0.000391700 0.000022846 2 1 0.000206099 0.000121774 -0.000210573 3 1 -0.000108976 -0.000018191 0.000090373 4 6 0.000086338 -0.000204096 0.000147774 5 1 0.000094067 0.000038482 -0.000198829 6 6 0.000056236 0.000049159 0.000078933 7 1 -0.000106018 -0.000550506 -0.000374518 8 1 0.000225133 -0.000028647 0.000625635 9 6 -0.000318327 0.000565339 0.000378903 10 1 0.000444789 0.000102795 0.000022587 11 1 -0.000369546 0.000645694 -0.000177040 12 6 0.000763915 -0.001434104 -0.001026471 13 1 -0.000230648 -0.000052826 0.000440605 14 6 0.000122834 0.000573715 -0.000078811 15 1 -0.000103203 -0.000134461 -0.000215939 16 1 -0.000232730 -0.000065828 0.000474526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434104 RMS 0.000397876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684436 RMS 0.000204300 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06367 0.00510 0.01042 0.01178 0.01402 Eigenvalues --- 0.01594 0.02196 0.02288 0.02542 0.03016 Eigenvalues --- 0.03372 0.03554 0.04137 0.04421 0.05426 Eigenvalues --- 0.05659 0.06119 0.06407 0.06624 0.06743 Eigenvalues --- 0.07261 0.08032 0.10612 0.12551 0.13442 Eigenvalues --- 0.13781 0.14139 0.19927 0.32454 0.35765 Eigenvalues --- 0.37676 0.39021 0.39040 0.39680 0.39746 Eigenvalues --- 0.39872 0.39916 0.40320 0.40502 0.44150 Eigenvalues --- 0.47353 0.53974 Eigenvectors required to have negative eigenvalues: R4 R9 D16 R10 D19 1 -0.50143 0.47152 -0.23278 0.20213 -0.20010 D22 D43 D38 D40 R14 1 0.18869 -0.16443 -0.15273 -0.15105 -0.15008 RFO step: Lambda0=6.073502465D-10 Lambda=-2.18507820D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01966393 RMS(Int)= 0.00036232 Iteration 2 RMS(Cart)= 0.00028295 RMS(Int)= 0.00012060 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02983 0.00013 0.00000 0.00053 0.00053 2.03036 R2 2.03331 0.00002 0.00000 0.00004 0.00004 2.03335 R3 2.62582 0.00054 0.00000 0.00068 0.00072 2.62654 R4 3.81698 -0.00006 0.00000 0.00018 0.00035 3.81734 R5 2.03301 0.00000 0.00000 -0.00013 -0.00013 2.03288 R6 2.62371 0.00026 0.00000 0.00274 0.00271 2.62642 R7 2.03294 -0.00008 0.00000 0.00082 0.00089 2.03383 R8 2.03027 -0.00005 0.00000 -0.00031 -0.00031 2.02997 R9 3.82327 -0.00026 0.00000 -0.00719 -0.00752 3.81575 R10 4.64075 -0.00006 0.00000 -0.00827 -0.00841 4.63233 R11 4.93368 0.00022 0.00000 0.02263 0.02282 4.95649 R12 2.03028 -0.00007 0.00000 -0.00058 -0.00058 2.02970 R13 2.03313 -0.00011 0.00000 -0.00024 -0.00017 2.03296 R14 2.62549 -0.00055 0.00000 -0.00143 -0.00147 2.62403 R15 2.03263 0.00003 0.00000 0.00036 0.00036 2.03299 R16 2.62793 -0.00035 0.00000 -0.00414 -0.00411 2.62382 R17 2.03316 0.00009 0.00000 0.00005 0.00005 2.03321 R18 2.02970 0.00009 0.00000 0.00068 0.00068 2.03037 A1 1.98579 0.00000 0.00000 0.00036 0.00036 1.98616 A2 2.07411 -0.00012 0.00000 -0.00240 -0.00237 2.07174 A3 1.67896 0.00022 0.00000 0.01126 0.01129 1.69025 A4 2.07665 0.00008 0.00000 0.00091 0.00090 2.07754 A5 1.75756 -0.00010 0.00000 -0.00509 -0.00502 1.75254 A6 1.78242 -0.00004 0.00000 -0.00377 -0.00391 1.77851 A7 2.06441 0.00008 0.00000 -0.00082 -0.00079 2.06362 A8 2.09899 -0.00016 0.00000 0.00258 0.00245 2.10145 A9 2.06439 0.00009 0.00000 -0.00102 -0.00096 2.06344 A10 2.08634 -0.00018 0.00000 -0.00765 -0.00749 2.07885 A11 2.06838 0.00009 0.00000 0.00939 0.00948 2.07786 A12 1.76942 0.00000 0.00000 0.01096 0.01083 1.78024 A13 1.98651 0.00013 0.00000 -0.00064 -0.00076 1.98576 A14 1.69056 -0.00022 0.00000 -0.01210 -0.01226 1.67829 A15 1.21901 -0.00026 0.00000 -0.01491 -0.01519 1.20382 A16 1.68857 -0.00006 0.00000 -0.00424 -0.00430 1.68426 A17 1.75260 -0.00002 0.00000 -0.00177 -0.00187 1.75073 A18 1.77158 -0.00004 0.00000 0.00537 0.00527 1.77685 A19 1.45710 -0.00022 0.00000 -0.02294 -0.02277 1.43433 A20 2.21714 -0.00006 0.00000 0.00657 0.00607 2.22321 A21 1.98499 0.00002 0.00000 0.00287 0.00289 1.98788 A22 2.06814 0.00006 0.00000 0.00854 0.00862 2.07676 A23 2.08702 0.00000 0.00000 -0.01095 -0.01091 2.07611 A24 2.06644 -0.00034 0.00000 -0.00407 -0.00403 2.06241 A25 2.09414 0.00068 0.00000 0.01016 0.01000 2.10414 A26 2.06555 -0.00028 0.00000 -0.00200 -0.00199 2.06355 A27 1.78358 -0.00026 0.00000 -0.00792 -0.00808 1.77550 A28 1.75666 -0.00005 0.00000 -0.00547 -0.00539 1.75127 A29 1.67749 0.00044 0.00000 0.01639 0.01644 1.69393 A30 2.07551 0.00024 0.00000 0.00360 0.00358 2.07909 A31 2.07439 -0.00021 0.00000 -0.00348 -0.00342 2.07097 A32 1.98732 -0.00010 0.00000 -0.00152 -0.00152 1.98580 D1 -2.86940 0.00018 0.00000 0.00742 0.00737 -2.86203 D2 0.62944 0.00011 0.00000 0.00535 0.00539 0.63483 D3 -0.31742 0.00011 0.00000 0.00548 0.00547 -0.31195 D4 -3.10177 0.00004 0.00000 0.00340 0.00349 -3.09827 D5 1.59616 -0.00001 0.00000 -0.00285 -0.00286 1.59330 D6 -1.18819 -0.00008 0.00000 -0.00493 -0.00483 -1.19302 D7 -1.17552 -0.00005 0.00000 0.02080 0.02079 -1.15473 D8 0.97049 0.00010 0.00000 0.01974 0.01976 0.99025 D9 2.99040 0.00009 0.00000 0.02129 0.02130 3.01170 D10 3.08877 -0.00009 0.00000 0.01855 0.01854 3.10731 D11 -1.04841 0.00006 0.00000 0.01749 0.01751 -1.03089 D12 0.97150 0.00006 0.00000 0.01904 0.01906 0.99056 D13 0.94161 -0.00012 0.00000 0.02087 0.02086 0.96247 D14 3.08762 0.00003 0.00000 0.01982 0.01983 3.10745 D15 -1.17566 0.00003 0.00000 0.02136 0.02137 -1.15428 D16 3.11061 0.00003 0.00000 -0.01607 -0.01626 3.09435 D17 -0.61178 0.00016 0.00000 -0.01417 -0.01419 -0.62597 D18 1.20965 -0.00007 0.00000 -0.01861 -0.01879 1.19086 D19 0.32626 -0.00005 0.00000 -0.01818 -0.01827 0.30799 D20 2.88705 0.00009 0.00000 -0.01629 -0.01620 2.87086 D21 -1.57470 -0.00014 0.00000 -0.02072 -0.02080 -1.59550 D22 -2.27965 -0.00014 0.00000 -0.02289 -0.02242 -2.30207 D23 1.41706 -0.00027 0.00000 -0.02802 -0.02779 1.38928 D24 1.11824 0.00035 0.00000 0.04485 0.04490 1.16313 D25 3.13774 0.00034 0.00000 0.04635 0.04638 -3.09907 D26 -0.99280 0.00032 0.00000 0.03577 0.03577 -0.95703 D27 -3.05360 0.00038 0.00000 0.05389 0.05387 -2.99973 D28 -1.03410 0.00037 0.00000 0.05538 0.05535 -0.97875 D29 1.11855 0.00035 0.00000 0.04480 0.04474 1.16329 D30 -2.17536 0.00045 0.00000 0.04784 0.04764 -2.12772 D31 -1.56888 -0.00008 0.00000 -0.02620 -0.02617 -1.59504 D32 1.21058 0.00006 0.00000 -0.01419 -0.01425 1.19634 D33 -1.56791 -0.00032 0.00000 -0.04816 -0.04819 -1.61610 D34 1.21155 -0.00018 0.00000 -0.03614 -0.03627 1.17528 D35 2.89402 0.00000 0.00000 -0.02742 -0.02734 2.86668 D36 -0.60971 0.00014 0.00000 -0.01540 -0.01542 -0.62513 D37 0.33575 -0.00013 0.00000 -0.02928 -0.02943 0.30632 D38 3.11521 0.00001 0.00000 -0.01726 -0.01751 3.09770 D39 -1.18857 -0.00011 0.00000 -0.01019 -0.01014 -1.19871 D40 -3.10134 0.00002 0.00000 0.00020 0.00028 -3.10106 D41 0.62813 0.00018 0.00000 0.00326 0.00328 0.63141 D42 1.59107 0.00002 0.00000 0.00140 0.00138 1.59245 D43 -0.32170 0.00015 0.00000 0.01179 0.01180 -0.30991 D44 -2.87541 0.00031 0.00000 0.01484 0.01479 -2.86062 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.081821 0.001800 NO RMS Displacement 0.019693 0.001200 NO Predicted change in Energy=-1.126274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436950 -0.020592 -1.319428 2 1 0 -0.519895 1.044552 -1.433305 3 1 0 -1.070589 -0.579165 -1.985970 4 6 0 0.788746 -0.558426 -0.944945 5 1 0 0.945316 -1.613618 -1.083869 6 6 0 1.606870 0.114666 -0.045343 7 1 0 2.531393 -0.341324 0.263942 8 1 0 1.641700 1.187927 -0.074122 9 6 0 0.547905 -0.021846 1.668472 10 1 0 0.637877 -1.086044 1.782580 11 1 0 1.180280 0.542499 2.331008 12 6 0 -0.676103 0.513254 1.289507 13 1 0 -0.832892 1.568838 1.425644 14 6 0 -1.495480 -0.162524 0.395204 15 1 0 -2.421778 0.290751 0.088395 16 1 0 -1.531943 -1.235425 0.439353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074420 0.000000 3 H 1.076002 1.801432 0.000000 4 C 1.389904 2.126164 2.131030 0.000000 5 H 2.122234 3.055293 2.438801 1.075753 0.000000 6 C 2.412216 2.704488 3.378790 1.389843 2.122064 7 H 3.379495 3.756548 4.253580 2.131984 2.439460 8 H 2.707783 2.557426 3.759560 2.129698 3.058300 9 C 3.146027 3.449409 4.035477 2.678782 3.204225 10 H 3.451506 4.027629 4.168663 2.782181 2.930765 11 H 4.032144 4.160854 4.996083 3.478103 4.045422 12 C 2.673711 2.778558 3.475306 2.878725 3.575682 13 H 3.196635 2.923428 4.038505 3.574165 4.425800 14 C 2.020048 2.398384 2.454407 2.677765 3.201689 15 H 2.453251 2.549695 2.624015 3.477982 4.042047 16 H 2.401695 3.119196 2.554548 2.785715 2.932583 6 7 8 9 10 6 C 0.000000 7 H 1.076256 0.000000 8 H 1.074212 1.801235 0.000000 9 C 2.019209 2.451326 2.386749 0.000000 10 H 2.392060 2.538951 3.102571 1.074074 0.000000 11 H 2.451951 2.622864 2.532615 1.075796 1.801978 12 C 2.674446 3.474208 2.772523 1.388575 2.127773 13 H 3.198572 4.039392 2.918561 2.120340 3.055973 14 C 3.145710 4.032977 3.447592 2.411726 2.707197 15 H 4.034711 4.996422 4.164516 3.378369 3.758633 16 H 3.451061 4.164239 4.025954 2.703567 2.556305 11 12 13 14 15 11 H 0.000000 12 C 2.128788 0.000000 13 H 2.434321 1.075813 0.000000 14 C 3.376994 1.388464 2.120954 0.000000 15 H 4.250590 2.130624 2.438504 1.075927 0.000000 16 H 3.754401 2.124406 3.053741 1.074427 1.801163 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 0.980075 1.202843 0.257858 2 1 0 0.832214 1.272735 1.319758 3 1 0 1.304272 2.122584 -0.196843 4 6 0 1.414149 -0.004077 -0.277639 5 1 0 1.808660 -0.004265 -1.278442 6 6 0 0.972177 -1.209358 0.254921 7 1 0 1.286725 -2.130955 -0.203387 8 1 0 0.814109 -1.284622 1.314771 9 6 0 -0.981431 -1.202651 -0.255544 10 1 0 -0.830243 -1.278685 -1.316202 11 1 0 -1.304045 -2.119542 0.205506 12 6 0 -1.410388 0.005345 0.278200 13 1 0 -1.802775 0.007161 1.279901 14 6 0 -0.972971 1.209059 -0.258057 15 1 0 -1.289999 2.131016 0.197033 16 1 0 -0.828584 1.277616 -1.320529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910397 4.0356228 2.4725845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7831156712 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000016 -0.000006 0.002882 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619292117 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0017 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 0.000180907 -0.000536301 -0.000016725 2 1 -0.000529962 -0.000056182 0.000525796 3 1 0.000196350 0.000002636 -0.000213146 4 6 0.000293330 0.000431529 0.000680268 5 1 -0.000071938 -0.000061378 0.000215504 6 6 0.000083910 -0.000497811 -0.000122776 7 1 -0.000009309 0.000054471 -0.000563559 8 1 -0.000035243 -0.000036181 -0.000445267 9 6 -0.000028170 0.000136166 0.000073712 10 1 -0.000019851 -0.000113820 -0.000063385 11 1 -0.000027648 -0.000137291 0.000377355 12 6 -0.000104112 0.000809576 0.001087126 13 1 0.000158639 0.000119954 -0.000296369 14 6 -0.000309503 -0.000195656 -0.000633488 15 1 -0.000099693 0.000119101 0.000331907 16 1 0.000322294 -0.000038813 -0.000936953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087126 RMS 0.000364562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919422 RMS 0.000235929 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06392 0.00461 0.01149 0.01331 0.01427 Eigenvalues --- 0.01620 0.02155 0.02280 0.02526 0.03015 Eigenvalues --- 0.03363 0.03553 0.04412 0.04509 0.05628 Eigenvalues --- 0.05705 0.06127 0.06421 0.06622 0.06795 Eigenvalues --- 0.07307 0.08033 0.10613 0.12577 0.13526 Eigenvalues --- 0.13811 0.14162 0.20052 0.32564 0.35832 Eigenvalues --- 0.37666 0.39020 0.39040 0.39681 0.39746 Eigenvalues --- 0.39872 0.39917 0.40321 0.40505 0.44239 Eigenvalues --- 0.47357 0.53981 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 R10 1 -0.50345 0.46802 -0.23710 -0.20531 0.19359 D22 D43 D38 R6 R14 1 0.18455 -0.16396 -0.15865 -0.15095 -0.15045 RFO step: Lambda0=3.028836642D-06 Lambda=-7.28568509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00432521 RMS(Int)= 0.00002462 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 -0.00007 0.00000 -0.00027 -0.00027 2.03009 R2 2.03335 0.00002 0.00000 0.00013 0.00013 2.03348 R3 2.62654 -0.00006 0.00000 -0.00116 -0.00117 2.62537 R4 3.81734 -0.00054 0.00000 0.00057 0.00057 3.81790 R5 2.03288 0.00002 0.00000 0.00020 0.00020 2.03308 R6 2.62642 -0.00072 0.00000 -0.00118 -0.00118 2.62524 R7 2.03383 -0.00038 0.00000 -0.00059 -0.00058 2.03324 R8 2.02997 -0.00003 0.00000 0.00001 0.00001 2.02997 R9 3.81575 0.00010 0.00000 -0.00137 -0.00136 3.81439 R10 4.63233 0.00013 0.00000 0.00944 0.00943 4.64176 R11 4.95649 0.00029 0.00000 0.01642 0.01642 4.97292 R12 2.02970 0.00010 0.00000 0.00024 0.00024 2.02995 R13 2.03296 0.00007 0.00000 0.00056 0.00056 2.03352 R14 2.62403 0.00035 0.00000 0.00174 0.00174 2.62577 R15 2.03299 0.00006 0.00000 -0.00004 -0.00004 2.03296 R16 2.62382 0.00092 0.00000 0.00190 0.00189 2.62571 R17 2.03321 0.00004 0.00000 0.00029 0.00029 2.03350 R18 2.03037 -0.00001 0.00000 -0.00032 -0.00032 2.03006 A1 1.98616 0.00000 0.00000 0.00023 0.00022 1.98637 A2 2.07174 0.00019 0.00000 0.00572 0.00568 2.07742 A3 1.69025 -0.00043 0.00000 -0.00998 -0.00996 1.68028 A4 2.07754 -0.00005 0.00000 -0.00044 -0.00045 2.07710 A5 1.75254 0.00011 0.00000 0.00295 0.00295 1.75549 A6 1.77851 0.00008 0.00000 -0.00278 -0.00277 1.77574 A7 2.06362 -0.00017 0.00000 -0.00103 -0.00104 2.06259 A8 2.10145 0.00030 0.00000 0.00251 0.00250 2.10395 A9 2.06344 -0.00010 0.00000 -0.00027 -0.00026 2.06317 A10 2.07885 -0.00007 0.00000 -0.00256 -0.00257 2.07627 A11 2.07786 -0.00008 0.00000 -0.00309 -0.00310 2.07476 A12 1.78024 -0.00002 0.00000 -0.00195 -0.00194 1.77830 A13 1.98576 0.00001 0.00000 0.00080 0.00077 1.98652 A14 1.67829 0.00011 0.00000 0.00447 0.00446 1.68275 A15 1.20382 0.00000 0.00000 -0.00474 -0.00474 1.19907 A16 1.68426 -0.00015 0.00000 -0.00129 -0.00129 1.68298 A17 1.75073 0.00007 0.00000 0.00379 0.00378 1.75451 A18 1.77685 0.00009 0.00000 0.00258 0.00258 1.77943 A19 1.43433 -0.00005 0.00000 -0.00018 -0.00018 1.43415 A20 2.22321 -0.00002 0.00000 0.00085 0.00085 2.22406 A21 1.98788 -0.00004 0.00000 -0.00127 -0.00127 1.98660 A22 2.07676 0.00002 0.00000 -0.00199 -0.00199 2.07476 A23 2.07611 0.00001 0.00000 0.00035 0.00034 2.07645 A24 2.06241 0.00030 0.00000 0.00148 0.00149 2.06389 A25 2.10414 -0.00046 0.00000 -0.00211 -0.00212 2.10202 A26 2.06355 0.00011 0.00000 -0.00016 -0.00016 2.06340 A27 1.77550 0.00009 0.00000 0.00225 0.00225 1.77776 A28 1.75127 0.00024 0.00000 0.00309 0.00309 1.75435 A29 1.69393 -0.00069 0.00000 -0.01402 -0.01400 1.67993 A30 2.07909 -0.00016 0.00000 -0.00176 -0.00177 2.07732 A31 2.07097 0.00032 0.00000 0.00581 0.00579 2.07676 A32 1.98580 0.00004 0.00000 0.00066 0.00065 1.98644 D1 -2.86203 -0.00041 0.00000 -0.01114 -0.01115 -2.87319 D2 0.63483 -0.00049 0.00000 -0.01486 -0.01488 0.61996 D3 -0.31195 -0.00017 0.00000 -0.00111 -0.00111 -0.31306 D4 -3.09827 -0.00025 0.00000 -0.00483 -0.00483 -3.10310 D5 1.59330 -0.00001 0.00000 0.00046 0.00046 1.59376 D6 -1.19302 -0.00009 0.00000 -0.00326 -0.00326 -1.19628 D7 -1.15473 -0.00010 0.00000 -0.00196 -0.00198 -1.15671 D8 0.99025 -0.00015 0.00000 -0.00195 -0.00196 0.98829 D9 3.01170 -0.00024 0.00000 -0.00425 -0.00427 3.00743 D10 3.10731 0.00000 0.00000 -0.00024 -0.00024 3.10707 D11 -1.03089 -0.00006 0.00000 -0.00022 -0.00022 -1.03111 D12 0.99056 -0.00015 0.00000 -0.00253 -0.00253 0.98803 D13 0.96247 -0.00002 0.00000 0.00014 0.00014 0.96261 D14 3.10745 -0.00007 0.00000 0.00015 0.00016 3.10761 D15 -1.15428 -0.00016 0.00000 -0.00215 -0.00215 -1.15643 D16 3.09435 0.00012 0.00000 0.00900 0.00900 3.10335 D17 -0.62597 -0.00012 0.00000 0.00019 0.00019 -0.62578 D18 1.19086 -0.00003 0.00000 0.00322 0.00321 1.19407 D19 0.30799 0.00006 0.00000 0.00543 0.00543 0.31342 D20 2.87086 -0.00019 0.00000 -0.00338 -0.00338 2.86748 D21 -1.59550 -0.00009 0.00000 -0.00035 -0.00036 -1.59586 D22 -2.30207 -0.00001 0.00000 -0.00001 -0.00001 -2.30208 D23 1.38928 0.00025 0.00000 0.00952 0.00953 1.39880 D24 1.16313 -0.00009 0.00000 -0.00123 -0.00123 1.16190 D25 -3.09907 -0.00016 0.00000 -0.00207 -0.00207 -3.10114 D26 -0.95703 -0.00009 0.00000 0.00060 0.00061 -0.95643 D27 -2.99973 -0.00014 0.00000 -0.00358 -0.00359 -3.00332 D28 -0.97875 -0.00021 0.00000 -0.00442 -0.00443 -0.98318 D29 1.16329 -0.00014 0.00000 -0.00175 -0.00175 1.16154 D30 -2.12772 -0.00015 0.00000 -0.00248 -0.00247 -2.13018 D31 -1.59504 -0.00009 0.00000 -0.00118 -0.00118 -1.59622 D32 1.19634 -0.00024 0.00000 -0.00369 -0.00369 1.19264 D33 -1.61610 -0.00005 0.00000 -0.00198 -0.00198 -1.61809 D34 1.17528 -0.00020 0.00000 -0.00450 -0.00450 1.17078 D35 2.86668 0.00003 0.00000 -0.00053 -0.00053 2.86614 D36 -0.62513 -0.00012 0.00000 -0.00305 -0.00305 -0.62818 D37 0.30632 0.00006 0.00000 0.00526 0.00526 0.31158 D38 3.09770 -0.00009 0.00000 0.00274 0.00274 3.10045 D39 -1.19871 0.00017 0.00000 0.00338 0.00338 -1.19533 D40 -3.10106 -0.00012 0.00000 -0.00113 -0.00113 -3.10219 D41 0.63141 -0.00048 0.00000 -0.00988 -0.00989 0.62151 D42 1.59245 0.00006 0.00000 0.00118 0.00118 1.59363 D43 -0.30991 -0.00023 0.00000 -0.00333 -0.00333 -0.31323 D44 -2.86062 -0.00059 0.00000 -0.01208 -0.01209 -2.87271 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.024587 0.001800 NO RMS Displacement 0.004327 0.001200 NO Predicted change in Energy=-3.497393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436073 -0.021368 -1.319819 2 1 0 -0.526453 1.043723 -1.426985 3 1 0 -1.067530 -0.580374 -1.988181 4 6 0 0.787584 -0.559370 -0.941224 5 1 0 0.942691 -1.615094 -1.078542 6 6 0 1.607658 0.113694 -0.044344 7 1 0 2.533604 -0.342896 0.258656 8 1 0 1.644160 1.186714 -0.079467 9 6 0 0.548381 -0.019966 1.668653 10 1 0 0.636687 -1.084525 1.781894 11 1 0 1.179879 0.541864 2.334639 12 6 0 -0.677194 0.515343 1.291677 13 1 0 -0.835579 1.570627 1.428131 14 6 0 -1.495010 -0.161341 0.395076 15 1 0 -2.422622 0.291197 0.090618 16 1 0 -1.525727 -1.234706 0.426342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074277 0.000000 3 H 1.076073 1.801498 0.000000 4 C 1.389287 2.128982 2.130260 0.000000 5 H 2.121124 3.057631 2.437021 1.075857 0.000000 6 C 2.412864 2.707597 3.378884 1.389219 2.121428 7 H 3.378454 3.758730 4.251216 2.129592 2.436718 8 H 2.706530 2.558869 3.757532 2.127241 3.056197 9 C 3.146446 3.445240 4.037036 2.675750 3.201093 10 H 3.449890 4.022342 4.167971 2.777396 2.925275 11 H 4.035294 4.160919 4.999704 3.478203 4.044568 12 C 2.676959 2.773632 3.480003 2.878616 3.575014 13 H 3.200825 2.919738 4.043735 3.575667 4.426565 14 C 2.020348 2.389600 2.457283 2.674764 3.198020 15 H 2.456299 2.542610 2.630078 3.477583 4.040570 16 H 2.389271 3.102355 2.543229 2.770871 2.915897 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074215 1.801429 0.000000 9 C 2.018487 2.456316 2.390132 0.000000 10 H 2.390326 2.543336 3.104543 1.074201 0.000000 11 H 2.454768 2.631554 2.541514 1.076095 1.801590 12 C 2.677092 3.480363 2.778391 1.389496 2.127480 13 H 3.203162 4.047301 2.927344 2.122070 3.056559 14 C 3.145676 4.035010 3.449178 2.411935 2.705488 15 H 4.036443 4.999449 4.167684 3.378443 3.756647 16 H 3.443520 4.159521 4.020858 2.705708 2.556582 11 12 13 14 15 11 H 0.000000 12 C 2.130069 0.000000 13 H 2.437660 1.075793 0.000000 14 C 3.378082 1.389467 2.121737 0.000000 15 H 4.251644 2.130564 2.438152 1.076081 0.000000 16 H 3.757407 2.128728 3.057741 1.074259 1.801531 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 0.980823 1.203070 0.258742 2 1 0 0.821606 1.275768 1.318665 3 1 0 1.308292 2.122007 -0.195407 4 6 0 1.411738 -0.004176 -0.276970 5 1 0 1.806009 -0.003879 -1.277979 6 6 0 0.972467 -1.209778 0.255472 7 1 0 1.294162 -2.129182 -0.201551 8 1 0 0.818741 -1.283098 1.316099 9 6 0 -0.980264 -1.203134 -0.255497 10 1 0 -0.827276 -1.277295 -1.316159 11 1 0 -1.306273 -2.121018 0.201873 12 6 0 -1.413023 0.005041 0.277167 13 1 0 -1.808219 0.008007 1.277738 14 6 0 -0.972115 1.208786 -0.258760 15 1 0 -1.292713 2.130598 0.194481 16 1 0 -0.812083 1.279241 -1.318693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906399 4.0362116 2.4723496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7816290150 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000559 -0.000078 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619317808 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0017 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 0.000216807 -0.000096461 0.000070826 2 1 0.000331940 -0.000084888 -0.000161962 3 1 0.000040194 0.000014323 0.000047386 4 6 -0.000297420 0.000214667 -0.000703940 5 1 -0.000043975 0.000003873 0.000065698 6 6 -0.000073334 0.000197166 0.000315478 7 1 0.000048900 0.000020891 0.000045001 8 1 0.000035965 0.000018216 -0.000066836 9 6 0.000365563 0.000107870 -0.000003648 10 1 -0.000023779 -0.000016821 0.000039133 11 1 -0.000080273 -0.000114913 0.000089118 12 6 -0.000418832 -0.000574572 -0.000295702 13 1 0.000062498 0.000012163 -0.000105669 14 6 -0.000134316 0.000238965 0.000253434 15 1 0.000019715 -0.000035369 0.000084198 16 1 -0.000049652 0.000094890 0.000327484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703940 RMS 0.000206678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488551 RMS 0.000122479 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06475 0.00495 0.00930 0.01312 0.01428 Eigenvalues --- 0.01603 0.02161 0.02279 0.02607 0.03056 Eigenvalues --- 0.03362 0.03511 0.04335 0.04581 0.05627 Eigenvalues --- 0.06113 0.06310 0.06531 0.06622 0.07043 Eigenvalues --- 0.07742 0.08159 0.10617 0.13017 0.13550 Eigenvalues --- 0.13837 0.14163 0.20386 0.32939 0.35856 Eigenvalues --- 0.37654 0.39023 0.39040 0.39697 0.39747 Eigenvalues --- 0.39873 0.39918 0.40322 0.40521 0.44255 Eigenvalues --- 0.47360 0.54060 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 D22 1 -0.50401 0.45994 -0.24654 -0.20420 0.18147 R10 D43 D38 R14 R6 1 0.17611 -0.15505 -0.15434 -0.15103 -0.14888 RFO step: Lambda0=1.588535676D-06 Lambda=-1.29708166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244332 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00010 0.00000 -0.00013 -0.00013 2.02996 R2 2.03348 -0.00006 0.00000 -0.00023 -0.00023 2.03325 R3 2.62537 -0.00042 0.00000 -0.00026 -0.00026 2.62512 R4 3.81790 0.00046 0.00000 0.00182 0.00182 3.81972 R5 2.03308 -0.00002 0.00000 -0.00006 -0.00006 2.03302 R6 2.62524 0.00028 0.00000 0.00032 0.00032 2.62557 R7 2.03324 0.00010 0.00000 0.00030 0.00030 2.03355 R8 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008 R9 3.81439 0.00005 0.00000 0.00514 0.00514 3.81952 R10 4.64176 -0.00005 0.00000 0.00352 0.00352 4.64528 R11 4.97292 0.00000 0.00000 0.00505 0.00505 4.97797 R12 2.02995 0.00002 0.00000 0.00014 0.00014 2.03008 R13 2.03352 -0.00005 0.00000 -0.00012 -0.00012 2.03340 R14 2.62577 0.00013 0.00000 -0.00041 -0.00041 2.62536 R15 2.03296 -0.00001 0.00000 0.00010 0.00010 2.03305 R16 2.62571 -0.00049 0.00000 -0.00079 -0.00079 2.62492 R17 2.03350 -0.00006 0.00000 -0.00021 -0.00021 2.03329 R18 2.03006 -0.00008 0.00000 -0.00010 -0.00010 2.02995 A1 1.98637 0.00005 0.00000 0.00051 0.00050 1.98687 A2 2.07742 -0.00019 0.00000 -0.00326 -0.00327 2.07415 A3 1.68028 0.00016 0.00000 0.00356 0.00356 1.68384 A4 2.07710 0.00001 0.00000 0.00032 0.00032 2.07741 A5 1.75549 -0.00004 0.00000 -0.00016 -0.00016 1.75533 A6 1.77574 0.00010 0.00000 0.00102 0.00102 1.77676 A7 2.06259 0.00006 0.00000 0.00016 0.00016 2.06275 A8 2.10395 -0.00010 0.00000 -0.00049 -0.00050 2.10345 A9 2.06317 0.00001 0.00000 -0.00059 -0.00059 2.06258 A10 2.07627 0.00002 0.00000 0.00020 0.00020 2.07647 A11 2.07476 -0.00005 0.00000 -0.00045 -0.00045 2.07432 A12 1.77830 0.00003 0.00000 -0.00114 -0.00114 1.77716 A13 1.98652 0.00002 0.00000 0.00007 0.00007 1.98659 A14 1.68275 0.00008 0.00000 0.00235 0.00235 1.68511 A15 1.19907 0.00004 0.00000 0.00129 0.00129 1.20037 A16 1.68298 0.00011 0.00000 0.00108 0.00108 1.68406 A17 1.75451 0.00005 0.00000 0.00164 0.00164 1.75615 A18 1.77943 -0.00011 0.00000 -0.00246 -0.00246 1.77697 A19 1.43415 0.00007 0.00000 0.00185 0.00185 1.43601 A20 2.22406 -0.00007 0.00000 -0.00264 -0.00264 2.22142 A21 1.98660 -0.00004 0.00000 -0.00036 -0.00037 1.98624 A22 2.07476 -0.00004 0.00000 0.00019 0.00019 2.07496 A23 2.07645 0.00006 0.00000 0.00011 0.00011 2.07656 A24 2.06389 -0.00018 0.00000 -0.00154 -0.00154 2.06236 A25 2.10202 0.00027 0.00000 0.00187 0.00187 2.10389 A26 2.06340 -0.00009 0.00000 -0.00064 -0.00064 2.06276 A27 1.77776 -0.00012 0.00000 -0.00088 -0.00088 1.77687 A28 1.75435 0.00012 0.00000 0.00189 0.00188 1.75624 A29 1.67993 0.00020 0.00000 0.00323 0.00323 1.68315 A30 2.07732 0.00002 0.00000 -0.00040 -0.00040 2.07692 A31 2.07676 -0.00013 0.00000 -0.00206 -0.00207 2.07470 A32 1.98644 0.00001 0.00000 0.00020 0.00019 1.98663 D1 -2.87319 0.00016 0.00000 0.00069 0.00069 -2.87250 D2 0.61996 0.00024 0.00000 0.00371 0.00371 0.62367 D3 -0.31306 -0.00006 0.00000 -0.00366 -0.00366 -0.31672 D4 -3.10310 0.00002 0.00000 -0.00064 -0.00064 -3.10374 D5 1.59376 -0.00003 0.00000 -0.00305 -0.00305 1.59071 D6 -1.19628 0.00005 0.00000 -0.00003 -0.00003 -1.19631 D7 -1.15671 0.00005 0.00000 -0.00044 -0.00044 -1.15715 D8 0.98829 0.00007 0.00000 -0.00048 -0.00049 0.98780 D9 3.00743 0.00015 0.00000 0.00095 0.00095 3.00839 D10 3.10707 -0.00004 0.00000 -0.00186 -0.00186 3.10521 D11 -1.03111 -0.00003 0.00000 -0.00190 -0.00191 -1.03302 D12 0.98803 0.00006 0.00000 -0.00047 -0.00047 0.98756 D13 0.96261 -0.00008 0.00000 -0.00251 -0.00251 0.96010 D14 3.10761 -0.00006 0.00000 -0.00255 -0.00256 3.10506 D15 -1.15643 0.00003 0.00000 -0.00112 -0.00112 -1.15755 D16 3.10335 -0.00002 0.00000 0.00020 0.00020 3.10354 D17 -0.62578 -0.00004 0.00000 -0.00011 -0.00011 -0.62589 D18 1.19407 0.00006 0.00000 0.00183 0.00183 1.19590 D19 0.31342 0.00005 0.00000 0.00307 0.00307 0.31649 D20 2.86748 0.00004 0.00000 0.00276 0.00276 2.87024 D21 -1.59586 0.00013 0.00000 0.00471 0.00471 -1.59115 D22 -2.30208 0.00002 0.00000 0.00299 0.00299 -2.29909 D23 1.39880 0.00006 0.00000 0.00346 0.00346 1.40226 D24 1.16190 0.00004 0.00000 -0.00250 -0.00250 1.15940 D25 -3.10114 0.00003 0.00000 -0.00225 -0.00225 -3.10339 D26 -0.95643 0.00007 0.00000 -0.00240 -0.00240 -0.95883 D27 -3.00332 0.00001 0.00000 -0.00253 -0.00253 -3.00585 D28 -0.98318 0.00001 0.00000 -0.00228 -0.00228 -0.98546 D29 1.16154 0.00005 0.00000 -0.00243 -0.00243 1.15910 D30 -2.13018 0.00001 0.00000 -0.00222 -0.00222 -2.13241 D31 -1.59622 0.00010 0.00000 0.00401 0.00401 -1.59221 D32 1.19264 0.00008 0.00000 0.00291 0.00291 1.19555 D33 -1.61809 0.00006 0.00000 0.00510 0.00510 -1.61299 D34 1.17078 0.00004 0.00000 0.00400 0.00400 1.17478 D35 2.86614 0.00006 0.00000 0.00418 0.00418 2.87032 D36 -0.62818 0.00004 0.00000 0.00308 0.00308 -0.62509 D37 0.31158 0.00011 0.00000 0.00442 0.00442 0.31600 D38 3.10045 0.00009 0.00000 0.00332 0.00332 3.10377 D39 -1.19533 0.00007 0.00000 -0.00079 -0.00079 -1.19612 D40 -3.10219 0.00000 0.00000 -0.00234 -0.00234 -3.10453 D41 0.62151 0.00019 0.00000 0.00178 0.00178 0.62330 D42 1.59363 0.00003 0.00000 -0.00207 -0.00207 1.59157 D43 -0.31323 -0.00004 0.00000 -0.00361 -0.00361 -0.31684 D44 -2.87271 0.00016 0.00000 0.00051 0.00051 -2.87220 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.007196 0.001800 NO RMS Displacement 0.002445 0.001200 NO Predicted change in Energy=-5.691676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435976 -0.021902 -1.320131 2 1 0 -0.522926 1.043103 -1.430260 3 1 0 -1.067252 -0.581161 -1.988253 4 6 0 0.788170 -0.558716 -0.941929 5 1 0 0.943144 -1.614837 -1.076072 6 6 0 1.607831 0.116035 -0.045674 7 1 0 2.534653 -0.339088 0.257427 8 1 0 1.642863 1.189118 -0.082038 9 6 0 0.547811 -0.022026 1.669718 10 1 0 0.636022 -1.086811 1.781587 11 1 0 1.177996 0.538534 2.337912 12 6 0 -0.676797 0.513859 1.291220 13 1 0 -0.832434 1.569827 1.425948 14 6 0 -1.496061 -0.161056 0.395256 15 1 0 -2.423503 0.292842 0.092699 16 1 0 -1.529086 -1.234201 0.429714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.075950 1.801633 0.000000 4 C 1.389151 2.126798 2.130232 0.000000 5 H 2.121079 3.056052 2.437673 1.075826 0.000000 6 C 2.412553 2.704933 3.378722 1.389390 2.121190 7 H 3.378451 3.756000 4.251517 2.129998 2.436936 8 H 2.705737 2.555321 3.756630 2.127166 3.056121 9 C 3.147544 3.448310 4.037550 2.677033 3.198858 10 H 3.450198 4.024383 4.167556 2.778412 2.922217 11 H 4.037359 4.164954 5.001055 3.480413 4.043198 12 C 2.676600 2.776731 3.479435 2.878107 3.572062 13 H 3.198708 2.920815 4.042111 3.572660 4.422088 14 C 2.021310 2.393637 2.457942 2.676548 3.198125 15 H 2.458742 2.548429 2.633184 3.480007 4.042224 16 H 2.393013 3.107728 2.546824 2.776213 2.919622 6 7 8 9 10 6 C 0.000000 7 H 1.076107 0.000000 8 H 1.074271 1.801649 0.000000 9 C 2.021205 2.458177 2.394714 0.000000 10 H 2.393770 2.546950 3.109129 1.074273 0.000000 11 H 2.458606 2.634228 2.548631 1.076031 1.801382 12 C 2.676766 3.479894 2.778963 1.389280 2.127463 13 H 3.199074 4.043102 2.923364 2.120966 3.056234 14 C 3.147276 4.036997 3.450163 2.412674 2.706421 15 H 4.037581 5.000978 4.167635 3.378585 3.757191 16 H 3.448098 4.164719 4.024379 2.705638 2.556752 11 12 13 14 15 11 H 0.000000 12 C 2.129889 0.000000 13 H 2.436610 1.075845 0.000000 14 C 3.378449 1.389048 2.121010 0.000000 15 H 4.251134 2.129856 2.437160 1.075971 0.000000 16 H 3.756607 2.127041 3.056204 1.074206 1.801505 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 0.978537 1.205436 0.256938 2 1 0 0.825085 1.276287 1.317766 3 1 0 1.302975 2.124962 -0.197903 4 6 0 1.411944 -0.000961 -0.278323 5 1 0 1.802018 -0.001123 -1.280942 6 6 0 0.976462 -1.207116 0.256420 7 1 0 1.299807 -2.126554 -0.199747 8 1 0 0.824820 -1.279034 1.317500 9 6 0 -0.978633 -1.205604 -0.256293 10 1 0 -0.825998 -1.278454 -1.317169 11 1 0 -1.303950 -2.124316 0.199754 12 6 0 -1.411866 0.001394 0.278088 13 1 0 -1.802746 0.001818 1.280413 14 6 0 -0.976384 1.207069 -0.256850 15 1 0 -1.300279 2.126815 0.197981 16 1 0 -0.822091 1.278295 -1.317529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896919 4.0330500 2.4713658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7446406885 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000033 -0.000573 -0.001228 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321209 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 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 0.000141022 -0.000009771 0.000021708 2 1 -0.000095195 0.000023842 0.000018170 3 1 -0.000025324 -0.000020092 0.000019021 4 6 0.000034562 -0.000065703 -0.000044153 5 1 0.000015304 -0.000021431 -0.000033831 6 6 -0.000002766 -0.000177045 -0.000012482 7 1 -0.000077549 0.000058157 0.000036545 8 1 -0.000065275 -0.000002627 0.000152978 9 6 0.000079896 0.000085833 -0.000105095 10 1 0.000017035 0.000008340 -0.000097942 11 1 0.000040691 -0.000001770 -0.000071183 12 6 -0.000053298 0.000105734 0.000162176 13 1 -0.000037243 0.000006294 0.000013464 14 6 0.000001743 0.000018647 0.000070003 15 1 0.000028492 0.000016741 -0.000100506 16 1 -0.000002096 -0.000025148 -0.000028875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177045 RMS 0.000066513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120399 RMS 0.000042780 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06209 0.00216 0.00968 0.01293 0.01421 Eigenvalues --- 0.01604 0.02177 0.02290 0.02673 0.03045 Eigenvalues --- 0.03369 0.03965 0.04437 0.04847 0.05631 Eigenvalues --- 0.06118 0.06311 0.06580 0.06639 0.07143 Eigenvalues --- 0.07844 0.08405 0.10623 0.13140 0.13540 Eigenvalues --- 0.13836 0.14303 0.20411 0.32951 0.35886 Eigenvalues --- 0.37681 0.39023 0.39046 0.39713 0.39748 Eigenvalues --- 0.39874 0.39918 0.40322 0.40528 0.44263 Eigenvalues --- 0.47361 0.54073 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 R10 1 -0.51834 0.44563 -0.24767 -0.20623 0.17325 D22 D38 R14 R6 R16 1 0.17242 -0.15880 -0.14867 -0.14783 0.14462 RFO step: Lambda0=7.732844884D-08 Lambda=-3.39241291D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253429 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00003 0.00000 0.00008 0.00008 2.03004 R2 2.03325 0.00001 0.00000 0.00011 0.00011 2.03336 R3 2.62512 -0.00001 0.00000 0.00039 0.00039 2.62551 R4 3.81972 -0.00002 0.00000 -0.00310 -0.00310 3.81663 R5 2.03302 0.00003 0.00000 0.00006 0.00006 2.03308 R6 2.62557 -0.00002 0.00000 -0.00023 -0.00023 2.62534 R7 2.03355 -0.00007 0.00000 -0.00017 -0.00017 2.03337 R8 2.03008 -0.00001 0.00000 -0.00007 -0.00007 2.03001 R9 3.81952 -0.00008 0.00000 -0.00171 -0.00172 3.81781 R10 4.64528 -0.00002 0.00000 -0.00077 -0.00078 4.64451 R11 4.97797 -0.00006 0.00000 -0.00520 -0.00520 4.97277 R12 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R13 2.03340 -0.00002 0.00000 -0.00002 -0.00002 2.03338 R14 2.62536 0.00004 0.00000 0.00007 0.00007 2.62543 R15 2.03305 0.00001 0.00000 -0.00001 -0.00001 2.03304 R16 2.62492 0.00005 0.00000 0.00067 0.00067 2.62559 R17 2.03329 0.00001 0.00000 0.00005 0.00005 2.03334 R18 2.02995 0.00002 0.00000 0.00009 0.00009 2.03005 A1 1.98687 -0.00001 0.00000 -0.00047 -0.00047 1.98640 A2 2.07415 0.00008 0.00000 0.00060 0.00060 2.07475 A3 1.68384 -0.00010 0.00000 -0.00107 -0.00107 1.68278 A4 2.07741 -0.00004 0.00000 -0.00069 -0.00069 2.07672 A5 1.75533 0.00000 0.00000 0.00031 0.00031 1.75564 A6 1.77676 0.00005 0.00000 0.00168 0.00168 1.77844 A7 2.06275 0.00001 0.00000 0.00025 0.00025 2.06300 A8 2.10345 -0.00003 0.00000 -0.00075 -0.00076 2.10269 A9 2.06258 0.00001 0.00000 0.00029 0.00029 2.06287 A10 2.07647 -0.00002 0.00000 0.00060 0.00060 2.07708 A11 2.07432 0.00005 0.00000 0.00066 0.00066 2.07498 A12 1.77716 0.00003 0.00000 -0.00037 -0.00037 1.77679 A13 1.98659 -0.00002 0.00000 0.00006 0.00006 1.98665 A14 1.68511 -0.00012 0.00000 -0.00259 -0.00259 1.68252 A15 1.20037 -0.00002 0.00000 0.00129 0.00129 1.20165 A16 1.68406 -0.00008 0.00000 -0.00137 -0.00137 1.68269 A17 1.75615 -0.00002 0.00000 -0.00035 -0.00035 1.75580 A18 1.77697 0.00007 0.00000 0.00033 0.00033 1.77730 A19 1.43601 -0.00005 0.00000 0.00067 0.00067 1.43668 A20 2.22142 0.00005 0.00000 0.00042 0.00041 2.22183 A21 1.98624 0.00003 0.00000 0.00019 0.00019 1.98643 A22 2.07496 0.00000 0.00000 -0.00036 -0.00036 2.07460 A23 2.07656 -0.00002 0.00000 0.00089 0.00089 2.07745 A24 2.06236 0.00006 0.00000 0.00061 0.00061 2.06297 A25 2.10389 -0.00011 0.00000 -0.00170 -0.00170 2.10219 A26 2.06276 0.00004 0.00000 0.00033 0.00032 2.06309 A27 1.77687 0.00003 0.00000 0.00156 0.00155 1.77843 A28 1.75624 -0.00005 0.00000 -0.00099 -0.00099 1.75525 A29 1.68315 -0.00005 0.00000 0.00018 0.00018 1.68334 A30 2.07692 0.00001 0.00000 0.00021 0.00021 2.07713 A31 2.07470 0.00003 0.00000 -0.00039 -0.00039 2.07430 A32 1.98663 0.00000 0.00000 -0.00029 -0.00029 1.98634 D1 -2.87250 -0.00002 0.00000 0.00173 0.00173 -2.87076 D2 0.62367 0.00000 0.00000 0.00236 0.00236 0.62602 D3 -0.31672 0.00003 0.00000 0.00055 0.00055 -0.31617 D4 -3.10374 0.00004 0.00000 0.00117 0.00117 -3.10257 D5 1.59071 0.00004 0.00000 0.00175 0.00175 1.59247 D6 -1.19631 0.00005 0.00000 0.00237 0.00238 -1.19393 D7 -1.15715 -0.00002 0.00000 -0.00327 -0.00327 -1.16042 D8 0.98780 -0.00001 0.00000 -0.00285 -0.00285 0.98495 D9 3.00839 -0.00003 0.00000 -0.00331 -0.00331 3.00507 D10 3.10521 0.00002 0.00000 -0.00256 -0.00256 3.10265 D11 -1.03302 0.00002 0.00000 -0.00215 -0.00215 -1.03517 D12 0.98756 0.00000 0.00000 -0.00261 -0.00261 0.98495 D13 0.96010 0.00005 0.00000 -0.00253 -0.00253 0.95757 D14 3.10506 0.00005 0.00000 -0.00211 -0.00212 3.10294 D15 -1.15755 0.00003 0.00000 -0.00258 -0.00258 -1.16012 D16 3.10354 0.00001 0.00000 0.00073 0.00072 3.10427 D17 -0.62589 0.00003 0.00000 0.00316 0.00316 -0.62273 D18 1.19590 -0.00007 0.00000 0.00007 0.00007 1.19597 D19 0.31649 0.00002 0.00000 0.00136 0.00136 0.31785 D20 2.87024 0.00004 0.00000 0.00379 0.00379 2.87403 D21 -1.59115 -0.00006 0.00000 0.00070 0.00070 -1.59045 D22 -2.29909 -0.00006 0.00000 0.00095 0.00095 -2.29814 D23 1.40226 -0.00011 0.00000 -0.00155 -0.00155 1.40071 D24 1.15940 -0.00004 0.00000 -0.00467 -0.00466 1.15473 D25 -3.10339 -0.00003 0.00000 -0.00490 -0.00490 -3.10829 D26 -0.95883 -0.00004 0.00000 -0.00394 -0.00394 -0.96277 D27 -3.00585 -0.00001 0.00000 -0.00488 -0.00488 -3.01073 D28 -0.98546 0.00000 0.00000 -0.00511 -0.00511 -0.99057 D29 1.15910 -0.00001 0.00000 -0.00416 -0.00416 1.15495 D30 -2.13241 -0.00003 0.00000 -0.00500 -0.00501 -2.13741 D31 -1.59221 -0.00001 0.00000 0.00290 0.00290 -1.58931 D32 1.19555 -0.00004 0.00000 0.00058 0.00058 1.19613 D33 -1.61299 0.00001 0.00000 0.00541 0.00541 -1.60758 D34 1.17478 -0.00001 0.00000 0.00309 0.00309 1.17787 D35 2.87032 0.00004 0.00000 0.00446 0.00446 2.87478 D36 -0.62509 0.00001 0.00000 0.00214 0.00214 -0.62296 D37 0.31600 0.00001 0.00000 0.00306 0.00306 0.31907 D38 3.10377 -0.00002 0.00000 0.00074 0.00074 3.10451 D39 -1.19612 0.00005 0.00000 0.00230 0.00231 -1.19382 D40 -3.10453 0.00009 0.00000 0.00239 0.00239 -3.10214 D41 0.62330 0.00002 0.00000 0.00335 0.00335 0.62665 D42 1.59157 0.00003 0.00000 0.00004 0.00004 1.59161 D43 -0.31684 0.00006 0.00000 0.00013 0.00013 -0.31672 D44 -2.87220 -0.00001 0.00000 0.00109 0.00108 -2.87112 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009200 0.001800 NO RMS Displacement 0.002534 0.001200 NO Predicted change in Energy=-1.657268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436171 -0.023835 -1.319194 2 1 0 -0.524660 1.040878 -1.431304 3 1 0 -1.066966 -0.584839 -1.986401 4 6 0 0.789044 -0.559163 -0.941585 5 1 0 0.945438 -1.615147 -1.075436 6 6 0 1.607373 0.117176 -0.045497 7 1 0 2.535458 -0.335272 0.257416 8 1 0 1.638546 1.190422 -0.079451 9 6 0 0.547723 -0.023259 1.668859 10 1 0 0.634712 -1.088529 1.776719 11 1 0 1.179385 0.534223 2.338214 12 6 0 -0.676408 0.514978 1.292017 13 1 0 -0.830363 1.571221 1.426473 14 6 0 -1.495701 -0.159119 0.394915 15 1 0 -2.422059 0.295987 0.090761 16 1 0 -1.530894 -1.232202 0.430617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.076008 1.801439 0.000000 4 C 1.389358 2.127387 2.130041 0.000000 5 H 2.121446 3.056517 2.437450 1.075860 0.000000 6 C 2.412107 2.705411 3.378168 1.389270 2.121291 7 H 3.378353 3.756313 4.251407 2.130186 2.437773 8 H 2.704780 2.555255 3.756036 2.127435 3.056730 9 C 3.145872 3.448681 4.035284 2.675789 3.197411 10 H 3.444567 4.021185 4.160587 2.773666 2.916961 11 H 4.037088 4.167701 5.000069 3.479215 4.040733 12 C 2.677024 2.777782 3.479965 2.879290 3.573885 13 H 3.199731 2.922602 4.043795 3.573333 4.423342 14 C 2.019672 2.391232 2.456770 2.677000 3.200174 15 H 2.456423 2.543947 2.631869 3.479685 4.043821 16 H 2.391737 3.105825 2.544854 2.778135 2.923536 6 7 8 9 10 6 C 0.000000 7 H 1.076015 0.000000 8 H 1.074235 1.801575 0.000000 9 C 2.020297 2.457766 2.391549 0.000000 10 H 2.391708 2.547256 3.105908 1.074244 0.000000 11 H 2.457474 2.631478 2.546867 1.076020 1.801463 12 C 2.676349 3.479857 2.774195 1.389318 2.127253 13 H 3.197420 4.041059 2.916903 2.121376 3.056695 14 C 3.146327 4.037349 3.445256 2.411841 2.704042 15 H 4.035699 5.000324 4.161430 3.378153 3.755421 16 H 3.449091 4.167698 4.021769 2.704707 2.553915 11 12 13 14 15 11 H 0.000000 12 C 2.130461 0.000000 13 H 2.438385 1.075839 0.000000 14 C 3.378346 1.389403 2.121523 0.000000 15 H 4.251847 2.130322 2.438000 1.075997 0.000000 16 H 3.755636 2.127157 3.056412 1.074254 1.801399 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 0.974342 1.208209 0.255632 2 1 0 0.820709 1.280942 1.316349 3 1 0 1.296280 2.127904 -0.200778 4 6 0 1.412482 0.002426 -0.277696 5 1 0 1.803844 0.002076 -1.279849 6 6 0 0.979234 -1.203892 0.258181 7 1 0 1.305956 -2.123488 -0.195034 8 1 0 0.822882 -1.274311 1.318641 9 6 0 -0.973948 -1.207705 -0.258213 10 1 0 -0.817494 -1.276884 -1.318749 11 1 0 -1.296542 -2.129068 0.194381 12 6 0 -1.412692 -0.003414 0.277878 13 1 0 -1.803308 -0.005463 1.280297 14 6 0 -0.979537 1.204128 -0.255657 15 1 0 -1.304815 2.122767 0.200487 16 1 0 -0.826794 1.277013 -1.316496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915577 4.0344070 2.4723514 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7752733035 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 0.000298 -0.001470 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321322 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0017 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 -0.000100117 0.000002481 0.000001587 2 1 0.000041654 -0.000004868 -0.000031793 3 1 -0.000021921 0.000015224 0.000008521 4 6 0.000031151 0.000140331 0.000105767 5 1 0.000031245 0.000027746 -0.000049178 6 6 0.000018097 -0.000064864 -0.000103284 7 1 -0.000043234 -0.000001438 0.000072327 8 1 0.000057107 -0.000019339 -0.000093752 9 6 -0.000094467 0.000035892 0.000156409 10 1 -0.000042095 0.000017020 0.000085804 11 1 0.000018831 0.000027324 -0.000073303 12 6 0.000203186 -0.000125303 -0.000118720 13 1 -0.000042798 -0.000016572 0.000079705 14 6 -0.000042665 -0.000038163 -0.000050632 15 1 -0.000003481 0.000005039 0.000007921 16 1 -0.000010495 -0.000000511 0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203186 RMS 0.000067777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112102 RMS 0.000035034 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06199 0.00244 0.01073 0.01295 0.01417 Eigenvalues --- 0.01661 0.02254 0.02293 0.02674 0.03051 Eigenvalues --- 0.03375 0.04111 0.04465 0.04897 0.05636 Eigenvalues --- 0.06119 0.06307 0.06579 0.06639 0.07235 Eigenvalues --- 0.07891 0.08396 0.10636 0.13211 0.13540 Eigenvalues --- 0.13838 0.14355 0.20406 0.32993 0.35900 Eigenvalues --- 0.37702 0.39023 0.39048 0.39719 0.39748 Eigenvalues --- 0.39878 0.39918 0.40322 0.40531 0.44274 Eigenvalues --- 0.47362 0.54081 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 R10 1 -0.51820 0.44676 -0.23382 -0.19070 0.18793 D22 R14 R6 D38 R16 1 0.17860 -0.14851 -0.14835 -0.14680 0.14616 RFO step: Lambda0=1.772261295D-07 Lambda=-2.57192993D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238533 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R2 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332 R3 2.62551 0.00006 0.00000 -0.00016 -0.00016 2.62534 R4 3.81663 0.00001 0.00000 0.00062 0.00062 3.81725 R5 2.03308 -0.00002 0.00000 -0.00002 -0.00002 2.03306 R6 2.62534 -0.00007 0.00000 0.00005 0.00005 2.62539 R7 2.03337 0.00001 0.00000 0.00001 0.00001 2.03338 R8 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R9 3.81781 0.00010 0.00000 -0.00025 -0.00025 3.81756 R10 4.64451 0.00000 0.00000 -0.00160 -0.00160 4.64290 R11 4.97277 -0.00002 0.00000 0.00113 0.00114 4.97391 R12 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R13 2.03338 -0.00001 0.00000 0.00002 0.00002 2.03340 R14 2.62543 -0.00011 0.00000 0.00002 0.00002 2.62545 R15 2.03304 0.00000 0.00000 0.00000 0.00000 2.03304 R16 2.62559 0.00005 0.00000 -0.00023 -0.00023 2.62536 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 A1 1.98640 -0.00001 0.00000 0.00018 0.00018 1.98658 A2 2.07475 -0.00004 0.00000 -0.00019 -0.00019 2.07456 A3 1.68278 0.00006 0.00000 0.00054 0.00054 1.68332 A4 2.07672 0.00004 0.00000 0.00035 0.00034 2.07707 A5 1.75564 -0.00002 0.00000 -0.00018 -0.00017 1.75547 A6 1.77844 -0.00003 0.00000 -0.00091 -0.00092 1.77752 A7 2.06300 -0.00002 0.00000 -0.00013 -0.00013 2.06287 A8 2.10269 0.00002 0.00000 0.00035 0.00035 2.10304 A9 2.06287 0.00000 0.00000 -0.00007 -0.00007 2.06280 A10 2.07708 0.00006 0.00000 -0.00044 -0.00044 2.07664 A11 2.07498 -0.00006 0.00000 0.00018 0.00018 2.07515 A12 1.77679 0.00001 0.00000 0.00106 0.00105 1.77784 A13 1.98665 0.00000 0.00000 -0.00008 -0.00008 1.98656 A14 1.68252 0.00005 0.00000 0.00038 0.00038 1.68290 A15 1.20165 0.00004 0.00000 -0.00092 -0.00092 1.20073 A16 1.68269 0.00005 0.00000 0.00017 0.00016 1.68285 A17 1.75580 -0.00001 0.00000 -0.00038 -0.00038 1.75542 A18 1.77730 -0.00004 0.00000 0.00064 0.00064 1.77794 A19 1.43668 0.00004 0.00000 -0.00182 -0.00181 1.43486 A20 2.22183 -0.00003 0.00000 0.00080 0.00079 2.22262 A21 1.98643 0.00000 0.00000 0.00003 0.00003 1.98646 A22 2.07460 -0.00003 0.00000 0.00047 0.00047 2.07506 A23 2.07745 0.00002 0.00000 -0.00073 -0.00073 2.07672 A24 2.06297 -0.00002 0.00000 -0.00014 -0.00014 2.06283 A25 2.10219 0.00009 0.00000 0.00068 0.00067 2.10286 A26 2.06309 -0.00005 0.00000 -0.00005 -0.00005 2.06304 A27 1.77843 -0.00003 0.00000 -0.00075 -0.00075 1.77768 A28 1.75525 0.00000 0.00000 0.00018 0.00018 1.75544 A29 1.68334 0.00004 0.00000 -0.00005 -0.00005 1.68328 A30 2.07713 0.00001 0.00000 0.00011 0.00011 2.07724 A31 2.07430 0.00000 0.00000 0.00016 0.00016 2.07446 A32 1.98634 0.00000 0.00000 0.00009 0.00009 1.98644 D1 -2.87076 0.00002 0.00000 -0.00072 -0.00072 -2.87149 D2 0.62602 0.00001 0.00000 -0.00118 -0.00118 0.62484 D3 -0.31617 0.00001 0.00000 -0.00006 -0.00006 -0.31623 D4 -3.10257 -0.00001 0.00000 -0.00052 -0.00051 -3.10308 D5 1.59247 -0.00002 0.00000 -0.00073 -0.00073 1.59174 D6 -1.19393 -0.00004 0.00000 -0.00119 -0.00119 -1.19512 D7 -1.16042 0.00001 0.00000 0.00312 0.00312 -1.15730 D8 0.98495 0.00000 0.00000 0.00304 0.00304 0.98799 D9 3.00507 0.00000 0.00000 0.00316 0.00316 3.00823 D10 3.10265 0.00000 0.00000 0.00283 0.00283 3.10548 D11 -1.03517 0.00000 0.00000 0.00275 0.00275 -1.03242 D12 0.98495 0.00000 0.00000 0.00287 0.00287 0.98783 D13 0.95757 -0.00002 0.00000 0.00285 0.00285 0.96042 D14 3.10294 -0.00003 0.00000 0.00277 0.00277 3.10571 D15 -1.16012 -0.00002 0.00000 0.00289 0.00289 -1.15723 D16 3.10427 -0.00004 0.00000 -0.00208 -0.00208 3.10219 D17 -0.62273 -0.00005 0.00000 -0.00275 -0.00275 -0.62548 D18 1.19597 0.00000 0.00000 -0.00157 -0.00157 1.19440 D19 0.31785 -0.00005 0.00000 -0.00253 -0.00253 0.31532 D20 2.87403 -0.00006 0.00000 -0.00320 -0.00319 2.87084 D21 -1.59045 -0.00001 0.00000 -0.00202 -0.00202 -1.59247 D22 -2.29814 0.00001 0.00000 -0.00184 -0.00184 -2.29998 D23 1.40071 0.00004 0.00000 -0.00130 -0.00130 1.39941 D24 1.15473 0.00004 0.00000 0.00468 0.00469 1.15942 D25 -3.10829 0.00005 0.00000 0.00468 0.00468 -3.10361 D26 -0.96277 0.00006 0.00000 0.00398 0.00398 -0.95880 D27 -3.01073 0.00000 0.00000 0.00526 0.00526 -3.00547 D28 -0.99057 0.00001 0.00000 0.00525 0.00525 -0.98531 D29 1.15495 0.00002 0.00000 0.00456 0.00455 1.15950 D30 -2.13741 0.00001 0.00000 0.00480 0.00480 -2.13261 D31 -1.58931 -0.00003 0.00000 -0.00334 -0.00334 -1.59265 D32 1.19613 -0.00001 0.00000 -0.00183 -0.00183 1.19431 D33 -1.60758 -0.00004 0.00000 -0.00573 -0.00573 -1.61331 D34 1.17787 -0.00002 0.00000 -0.00422 -0.00422 1.17365 D35 2.87478 -0.00006 0.00000 -0.00410 -0.00410 2.87068 D36 -0.62296 -0.00003 0.00000 -0.00259 -0.00259 -0.62555 D37 0.31907 -0.00006 0.00000 -0.00368 -0.00368 0.31538 D38 3.10451 -0.00004 0.00000 -0.00217 -0.00217 3.10234 D39 -1.19382 -0.00005 0.00000 -0.00125 -0.00124 -1.19506 D40 -3.10214 -0.00002 0.00000 -0.00102 -0.00102 -3.10316 D41 0.62665 -0.00002 0.00000 -0.00172 -0.00172 0.62493 D42 1.59161 -0.00002 0.00000 0.00025 0.00025 1.59186 D43 -0.31672 0.00000 0.00000 0.00047 0.00047 -0.31624 D44 -2.87112 0.00000 0.00000 -0.00022 -0.00022 -2.87134 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008786 0.001800 NO RMS Displacement 0.002385 0.001200 NO Predicted change in Energy=-1.197327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436234 -0.022184 -1.319449 2 1 0 -0.523749 1.042803 -1.429582 3 1 0 -1.067526 -0.581522 -1.987553 4 6 0 0.788323 -0.559000 -0.942137 5 1 0 0.943718 -1.614954 -1.077278 6 6 0 1.607543 0.115458 -0.045402 7 1 0 2.534063 -0.339696 0.258268 8 1 0 1.642132 1.188589 -0.079868 9 6 0 0.547904 -0.021549 1.669084 10 1 0 0.636353 -1.086364 1.780203 11 1 0 1.178912 0.538872 2.336613 12 6 0 -0.676975 0.514530 1.291566 13 1 0 -0.832966 1.570401 1.426591 14 6 0 -1.495581 -0.160733 0.394899 15 1 0 -2.422901 0.292767 0.091297 16 1 0 -1.528560 -1.233896 0.429873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074236 0.000000 3 H 1.075989 1.801515 0.000000 4 C 1.389272 2.127183 2.130160 0.000000 5 H 2.121281 3.056345 2.437557 1.075848 0.000000 6 C 2.412294 2.705240 3.378420 1.389297 2.121262 7 H 3.378264 3.756374 4.251310 2.129946 2.437039 8 H 2.705945 2.556173 3.756967 2.127572 3.056544 9 C 3.146405 3.447175 4.036605 2.676776 3.199705 10 H 3.448299 4.022673 4.165820 2.777110 2.922169 11 H 4.036121 4.163799 5.000018 3.479667 4.043381 12 C 2.676456 2.776183 3.479437 2.879061 3.573901 13 H 3.199134 2.920907 4.042545 3.574045 4.424076 14 C 2.020001 2.392005 2.456903 2.676285 3.198788 15 H 2.456877 2.546057 2.631167 3.479289 4.042164 16 H 2.391977 3.106537 2.545996 2.775940 2.920423 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074242 1.801536 0.000000 9 C 2.020165 2.456918 2.391778 0.000000 10 H 2.391739 2.544622 3.105940 1.074245 0.000000 11 H 2.457031 2.632078 2.544816 1.076028 1.801487 12 C 2.676894 3.479680 2.777309 1.389328 2.127548 13 H 3.199954 4.043554 2.922552 2.121299 3.056524 14 C 3.146351 4.035929 3.448379 2.412209 2.705735 15 H 4.036657 4.999938 4.166088 3.378445 3.756786 16 H 3.446996 4.163406 4.022631 2.705021 2.555779 11 12 13 14 15 11 H 0.000000 12 C 2.130032 0.000000 13 H 2.437180 1.075838 0.000000 14 C 3.378256 1.389283 2.121384 0.000000 15 H 4.251479 2.130277 2.437879 1.075992 0.000000 16 H 3.756165 2.127136 3.056367 1.074239 1.801438 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 0.977131 1.205795 0.257197 2 1 0 0.822585 1.277049 1.317867 3 1 0 1.301443 2.125488 -0.197489 4 6 0 1.412467 -0.000269 -0.277564 5 1 0 1.804284 -0.000079 -1.279527 6 6 0 0.976609 -1.206500 0.256460 7 1 0 1.300108 -2.125821 -0.199628 8 1 0 0.822420 -1.279124 1.317095 9 6 0 -0.977360 -1.205843 -0.256444 10 1 0 -0.823168 -1.278420 -1.317085 11 1 0 -1.301549 -2.125054 0.199397 12 6 0 -1.412558 0.000645 0.277616 13 1 0 -1.804578 0.001025 1.279488 14 6 0 -0.976281 1.206365 -0.257180 15 1 0 -1.299948 2.126424 0.197232 16 1 0 -0.821654 1.277359 -1.317859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909917 4.0343363 2.4719720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7684289216 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000011 -0.000016 0.001215 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322326 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0017 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 -0.000007559 0.000007133 -0.000011189 2 1 -0.000010427 0.000001099 -0.000021079 3 1 -0.000011450 0.000000146 0.000004454 4 6 0.000022589 0.000052101 0.000039707 5 1 0.000004227 0.000003027 -0.000008315 6 6 0.000042928 -0.000051656 -0.000015524 7 1 0.000001371 0.000038183 0.000009153 8 1 -0.000008089 -0.000011024 -0.000041378 9 6 -0.000018985 0.000052751 0.000061443 10 1 -0.000039444 0.000007318 0.000006670 11 1 0.000008383 -0.000028410 -0.000012403 12 6 0.000078436 -0.000065899 -0.000004978 13 1 -0.000010045 0.000001322 -0.000002358 14 6 -0.000039185 -0.000016931 0.000001637 15 1 0.000005762 0.000015060 -0.000002907 16 1 -0.000018512 -0.000004223 -0.000002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078436 RMS 0.000027660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039321 RMS 0.000014141 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06268 0.00460 0.00936 0.01327 0.01425 Eigenvalues --- 0.01657 0.02260 0.02318 0.02660 0.03054 Eigenvalues --- 0.03384 0.04237 0.04458 0.04990 0.05646 Eigenvalues --- 0.06126 0.06334 0.06579 0.06645 0.07370 Eigenvalues --- 0.08005 0.08416 0.10639 0.13212 0.13595 Eigenvalues --- 0.13847 0.14628 0.20415 0.33085 0.35909 Eigenvalues --- 0.37715 0.39023 0.39049 0.39725 0.39749 Eigenvalues --- 0.39888 0.39918 0.40322 0.40535 0.44294 Eigenvalues --- 0.47363 0.54103 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D19 R10 1 -0.52398 0.43973 -0.23761 -0.19290 0.18314 D22 D38 R14 R6 R16 1 0.17035 -0.15446 -0.14949 -0.14899 0.14782 RFO step: Lambda0=1.371337838D-08 Lambda=-3.67464365D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070613 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R2 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R3 2.62534 0.00003 0.00000 0.00008 0.00008 2.62542 R4 3.81725 0.00001 0.00000 0.00041 0.00041 3.81766 R5 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R6 2.62539 -0.00002 0.00000 -0.00003 -0.00003 2.62536 R7 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R8 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03003 R9 3.81756 0.00004 0.00000 -0.00010 -0.00010 3.81746 R10 4.64290 0.00001 0.00000 -0.00024 -0.00024 4.64266 R11 4.97391 -0.00001 0.00000 -0.00193 -0.00193 4.97198 R12 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03002 R13 2.03340 -0.00001 0.00000 -0.00007 -0.00007 2.03333 R14 2.62545 -0.00004 0.00000 -0.00013 -0.00013 2.62532 R15 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R16 2.62536 0.00002 0.00000 0.00001 0.00001 2.62538 R17 2.03333 0.00000 0.00000 0.00001 0.00001 2.03335 R18 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 A1 1.98658 -0.00001 0.00000 -0.00015 -0.00015 1.98643 A2 2.07456 -0.00001 0.00000 0.00022 0.00022 2.07478 A3 1.68332 0.00002 0.00000 0.00003 0.00003 1.68334 A4 2.07707 0.00002 0.00000 -0.00008 -0.00008 2.07699 A5 1.75547 -0.00001 0.00000 -0.00014 -0.00014 1.75533 A6 1.77752 -0.00001 0.00000 0.00012 0.00012 1.77764 A7 2.06287 -0.00001 0.00000 -0.00010 -0.00010 2.06277 A8 2.10304 0.00001 0.00000 0.00011 0.00011 2.10315 A9 2.06280 0.00000 0.00000 0.00004 0.00004 2.06285 A10 2.07664 0.00003 0.00000 0.00057 0.00057 2.07721 A11 2.07515 -0.00003 0.00000 -0.00057 -0.00057 2.07458 A12 1.77784 0.00000 0.00000 -0.00016 -0.00016 1.77768 A13 1.98656 -0.00001 0.00000 -0.00014 -0.00014 1.98642 A14 1.68290 0.00001 0.00000 0.00047 0.00047 1.68337 A15 1.20073 0.00001 0.00000 0.00055 0.00055 1.20129 A16 1.68285 0.00001 0.00000 0.00060 0.00060 1.68345 A17 1.75542 0.00000 0.00000 -0.00031 -0.00031 1.75511 A18 1.77794 -0.00001 0.00000 -0.00032 -0.00032 1.77761 A19 1.43486 0.00003 0.00000 0.00117 0.00117 1.43603 A20 2.22262 -0.00001 0.00000 -0.00028 -0.00028 2.22235 A21 1.98646 0.00000 0.00000 0.00001 0.00001 1.98647 A22 2.07506 -0.00003 0.00000 -0.00048 -0.00048 2.07458 A23 2.07672 0.00002 0.00000 0.00049 0.00049 2.07722 A24 2.06283 -0.00001 0.00000 0.00007 0.00007 2.06291 A25 2.10286 0.00004 0.00000 0.00021 0.00021 2.10308 A26 2.06304 -0.00003 0.00000 -0.00023 -0.00023 2.06281 A27 1.77768 -0.00002 0.00000 -0.00006 -0.00006 1.77762 A28 1.75544 0.00000 0.00000 -0.00013 -0.00013 1.75530 A29 1.68328 0.00002 0.00000 0.00003 0.00003 1.68331 A30 2.07724 0.00001 0.00000 -0.00024 -0.00024 2.07700 A31 2.07446 0.00000 0.00000 0.00034 0.00034 2.07480 A32 1.98644 0.00000 0.00000 0.00000 0.00000 1.98644 D1 -2.87149 0.00000 0.00000 0.00079 0.00079 -2.87069 D2 0.62484 0.00000 0.00000 0.00060 0.00060 0.62544 D3 -0.31623 0.00000 0.00000 0.00073 0.00073 -0.31550 D4 -3.10308 0.00000 0.00000 0.00053 0.00053 -3.10255 D5 1.59174 -0.00001 0.00000 0.00061 0.00061 1.59235 D6 -1.19512 -0.00001 0.00000 0.00042 0.00042 -1.19470 D7 -1.15730 -0.00001 0.00000 -0.00126 -0.00126 -1.15856 D8 0.98799 -0.00001 0.00000 -0.00159 -0.00159 0.98640 D9 3.00823 -0.00001 0.00000 -0.00161 -0.00161 3.00663 D10 3.10548 0.00000 0.00000 -0.00108 -0.00108 3.10440 D11 -1.03242 -0.00001 0.00000 -0.00141 -0.00141 -1.03383 D12 0.98783 0.00000 0.00000 -0.00143 -0.00143 0.98640 D13 0.96042 -0.00001 0.00000 -0.00099 -0.00099 0.95944 D14 3.10571 -0.00002 0.00000 -0.00131 -0.00131 3.10439 D15 -1.15723 -0.00002 0.00000 -0.00133 -0.00133 -1.15856 D16 3.10219 0.00000 0.00000 0.00044 0.00044 3.10262 D17 -0.62548 -0.00001 0.00000 0.00014 0.00014 -0.62534 D18 1.19440 0.00000 0.00000 0.00040 0.00040 1.19479 D19 0.31532 0.00000 0.00000 0.00027 0.00027 0.31559 D20 2.87084 -0.00001 0.00000 -0.00003 -0.00002 2.87081 D21 -1.59247 -0.00001 0.00000 0.00023 0.00023 -1.59224 D22 -2.29998 0.00000 0.00000 0.00033 0.00033 -2.29965 D23 1.39941 0.00002 0.00000 0.00076 0.00076 1.40017 D24 1.15942 0.00000 0.00000 -0.00121 -0.00121 1.15821 D25 -3.10361 0.00001 0.00000 -0.00111 -0.00111 -3.10472 D26 -0.95880 0.00003 0.00000 -0.00080 -0.00080 -0.95960 D27 -3.00547 -0.00002 0.00000 -0.00170 -0.00170 -3.00717 D28 -0.98531 -0.00002 0.00000 -0.00160 -0.00160 -0.98691 D29 1.15950 0.00000 0.00000 -0.00129 -0.00129 1.15821 D30 -2.13261 -0.00002 0.00000 -0.00138 -0.00138 -2.13399 D31 -1.59265 0.00000 0.00000 0.00055 0.00055 -1.59210 D32 1.19431 0.00000 0.00000 0.00069 0.00069 1.19499 D33 -1.61331 0.00000 0.00000 0.00128 0.00128 -1.61203 D34 1.17365 0.00000 0.00000 0.00141 0.00141 1.17506 D35 2.87068 -0.00001 0.00000 0.00021 0.00021 2.87089 D36 -0.62555 0.00000 0.00000 0.00035 0.00035 -0.62520 D37 0.31538 0.00000 0.00000 0.00017 0.00017 0.31556 D38 3.10234 0.00000 0.00000 0.00031 0.00031 3.10265 D39 -1.19506 -0.00001 0.00000 0.00013 0.00013 -1.19493 D40 -3.10316 0.00000 0.00000 0.00043 0.00043 -3.10273 D41 0.62493 0.00000 0.00000 0.00025 0.00025 0.62518 D42 1.59186 -0.00001 0.00000 0.00033 0.00033 1.59219 D43 -0.31624 0.00001 0.00000 0.00063 0.00063 -0.31562 D44 -2.87134 0.00000 0.00000 0.00044 0.00044 -2.87090 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002675 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-1.768722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436189 -0.022573 -1.319515 2 1 0 -0.524170 1.042304 -1.430431 3 1 0 -1.067364 -0.582545 -1.987217 4 6 0 0.788562 -0.558886 -0.941968 5 1 0 0.944339 -1.614785 -1.077132 6 6 0 1.607523 0.115898 -0.045270 7 1 0 2.534448 -0.338280 0.258539 8 1 0 1.641305 1.189042 -0.080224 9 6 0 0.547979 -0.022064 1.669133 10 1 0 0.635618 -1.086981 1.779900 11 1 0 1.179420 0.537644 2.336787 12 6 0 -0.676645 0.514411 1.291607 13 1 0 -0.832360 1.570336 1.426631 14 6 0 -1.495723 -0.160413 0.395029 15 1 0 -2.422602 0.293972 0.091376 16 1 0 -1.529685 -1.233558 0.429881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.076000 1.801445 0.000000 4 C 1.389313 2.127363 2.130157 0.000000 5 H 2.121261 3.056381 2.437360 1.075853 0.000000 6 C 2.412392 2.705737 3.378461 1.389279 2.121277 7 H 3.378552 3.756831 4.251604 2.130258 2.437607 8 H 2.705519 2.556144 3.756598 2.127210 3.056310 9 C 3.146523 3.448142 4.036380 2.676548 3.199349 10 H 3.447914 4.023083 4.164826 2.776841 2.921733 11 H 4.036408 4.165194 4.999988 3.479280 4.042655 12 C 2.676589 2.776943 3.479462 2.878829 3.573792 13 H 3.199318 2.921747 4.042831 3.573687 4.423855 14 C 2.020216 2.392227 2.456986 2.676621 3.199431 15 H 2.456960 2.545573 2.631634 3.479474 4.042902 16 H 2.392197 3.106665 2.545569 2.776945 2.921852 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074244 1.801438 0.000000 9 C 2.020110 2.456792 2.392152 0.000000 10 H 2.392230 2.545711 3.106726 1.074243 0.000000 11 H 2.456693 2.631057 2.545506 1.075990 1.801457 12 C 2.676467 3.479286 2.776677 1.389257 2.127186 13 H 3.199205 4.042605 2.921475 2.121292 3.056320 14 C 3.146481 4.036402 3.447874 2.412301 2.705367 15 H 4.036371 5.000003 4.164845 3.378394 3.756442 16 H 3.448024 4.165100 4.022981 2.705577 2.555890 11 12 13 14 15 11 H 0.000000 12 C 2.130239 0.000000 13 H 2.437641 1.075851 0.000000 14 C 3.378475 1.389290 2.121260 0.000000 15 H 4.251566 2.130144 2.437393 1.076000 0.000000 16 H 3.756687 2.127356 3.056402 1.074247 1.801453 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 0.977138 1.206039 0.256721 2 1 0 0.823141 1.278088 1.317428 3 1 0 1.301096 2.125505 -0.198701 4 6 0 1.412404 -0.000277 -0.277634 5 1 0 1.804301 -0.000343 -1.279570 6 6 0 0.976634 -1.206353 0.256764 7 1 0 1.300130 -2.126099 -0.198412 8 1 0 0.822569 -1.278056 1.317483 9 6 0 -0.977105 -1.205980 -0.256802 10 1 0 -0.823158 -1.277660 -1.317537 11 1 0 -1.300834 -2.125632 0.198385 12 6 0 -1.412351 0.000207 0.277715 13 1 0 -1.804105 0.000293 1.279706 14 6 0 -0.976735 1.206321 -0.256752 15 1 0 -1.300375 2.125934 0.198600 16 1 0 -0.822680 1.278231 -1.317461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906647 4.0344561 2.4719341 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7667499358 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000050 -0.000076 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322442 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0017 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 0.000037823 -0.000016290 -0.000015200 2 1 0.000000241 -0.000000943 0.000015458 3 1 0.000002109 0.000000498 0.000000943 4 6 -0.000013570 -0.000017489 -0.000024651 5 1 -0.000001864 -0.000000137 0.000007585 6 6 0.000005733 0.000013696 -0.000019777 7 1 -0.000003213 -0.000011108 -0.000016516 8 1 -0.000001848 0.000003879 0.000016382 9 6 0.000008427 -0.000006037 0.000009795 10 1 0.000016730 -0.000002829 -0.000008615 11 1 -0.000015248 0.000007914 0.000010769 12 6 -0.000039820 0.000005820 0.000010314 13 1 0.000005600 -0.000000994 -0.000002091 14 6 -0.000014580 0.000021797 0.000016434 15 1 0.000002540 -0.000001293 -0.000000922 16 1 0.000010939 0.000003519 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039820 RMS 0.000013287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025669 RMS 0.000007223 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06310 0.00459 0.01046 0.01359 0.01420 Eigenvalues --- 0.01660 0.02315 0.02324 0.02667 0.03061 Eigenvalues --- 0.03391 0.04251 0.04483 0.05056 0.05651 Eigenvalues --- 0.06121 0.06308 0.06595 0.06650 0.07399 Eigenvalues --- 0.08142 0.08342 0.10645 0.13169 0.13612 Eigenvalues --- 0.13842 0.14764 0.20389 0.33118 0.35911 Eigenvalues --- 0.37714 0.39024 0.39049 0.39727 0.39750 Eigenvalues --- 0.39890 0.39919 0.40322 0.40536 0.44303 Eigenvalues --- 0.47364 0.54107 Eigenvectors required to have negative eigenvalues: R4 R9 D16 R10 D19 1 -0.52530 0.43911 -0.23493 0.18986 -0.18942 D22 D38 R14 R6 R16 1 0.16815 -0.15267 -0.14945 -0.14930 0.14821 RFO step: Lambda0=2.431139734D-09 Lambda=-5.94620245D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012527 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62542 -0.00003 0.00000 -0.00006 -0.00006 2.62536 R4 3.81766 0.00002 0.00000 0.00016 0.00016 3.81782 R5 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R6 2.62536 0.00000 0.00000 0.00001 0.00001 2.62537 R7 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81746 0.00001 0.00000 0.00039 0.00039 3.81785 R10 4.64266 0.00000 0.00000 0.00042 0.00042 4.64308 R11 4.97198 0.00001 0.00000 0.00092 0.00092 4.97290 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R14 2.62532 0.00002 0.00000 0.00004 0.00004 2.62536 R15 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R16 2.62538 -0.00001 0.00000 -0.00003 -0.00003 2.62535 R17 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98643 0.00000 0.00000 0.00007 0.00007 1.98650 A2 2.07478 0.00000 0.00000 -0.00006 -0.00006 2.07472 A3 1.68334 -0.00002 0.00000 -0.00012 -0.00012 1.68322 A4 2.07699 0.00000 0.00000 0.00008 0.00008 2.07707 A5 1.75533 0.00000 0.00000 -0.00003 -0.00003 1.75530 A6 1.77764 0.00001 0.00000 -0.00002 -0.00002 1.77762 A7 2.06277 0.00001 0.00000 0.00008 0.00008 2.06285 A8 2.10315 -0.00001 0.00000 -0.00007 -0.00007 2.10308 A9 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A10 2.07721 -0.00001 0.00000 -0.00012 -0.00012 2.07708 A11 2.07458 0.00001 0.00000 0.00014 0.00014 2.07472 A12 1.77768 0.00000 0.00000 -0.00006 -0.00006 1.77762 A13 1.98642 0.00000 0.00000 0.00007 0.00007 1.98650 A14 1.68337 -0.00001 0.00000 -0.00013 -0.00013 1.68324 A15 1.20129 0.00000 0.00000 -0.00008 -0.00008 1.20121 A16 1.68345 -0.00001 0.00000 -0.00022 -0.00022 1.68323 A17 1.75511 0.00001 0.00000 0.00019 0.00019 1.75531 A18 1.77761 0.00000 0.00000 0.00000 0.00000 1.77761 A19 1.43603 -0.00001 0.00000 -0.00026 -0.00026 1.43577 A20 2.22235 0.00000 0.00000 -0.00005 -0.00005 2.22229 A21 1.98647 0.00000 0.00000 0.00001 0.00001 1.98648 A22 2.07458 0.00001 0.00000 0.00015 0.00015 2.07473 A23 2.07722 -0.00001 0.00000 -0.00014 -0.00014 2.07708 A24 2.06291 0.00000 0.00000 -0.00005 -0.00005 2.06286 A25 2.10308 -0.00001 0.00000 -0.00003 -0.00003 2.10305 A26 2.06281 0.00001 0.00000 0.00007 0.00007 2.06288 A27 1.77762 0.00000 0.00000 0.00002 0.00002 1.77764 A28 1.75530 0.00000 0.00000 0.00000 0.00000 1.75530 A29 1.68331 -0.00001 0.00000 -0.00008 -0.00008 1.68323 A30 2.07700 0.00000 0.00000 0.00008 0.00008 2.07708 A31 2.07480 0.00000 0.00000 -0.00010 -0.00010 2.07470 A32 1.98644 0.00000 0.00000 0.00005 0.00005 1.98649 D1 -2.87069 -0.00001 0.00000 -0.00034 -0.00034 -2.87103 D2 0.62544 0.00000 0.00000 -0.00035 -0.00035 0.62510 D3 -0.31550 0.00000 0.00000 -0.00014 -0.00014 -0.31564 D4 -3.10255 0.00000 0.00000 -0.00015 -0.00015 -3.10270 D5 1.59235 0.00000 0.00000 -0.00017 -0.00017 1.59218 D6 -1.19470 0.00001 0.00000 -0.00017 -0.00017 -1.19488 D7 -1.15856 0.00000 0.00000 0.00024 0.00024 -1.15832 D8 0.98640 0.00000 0.00000 0.00033 0.00033 0.98673 D9 3.00663 0.00001 0.00000 0.00036 0.00036 3.00699 D10 3.10440 0.00000 0.00000 0.00020 0.00020 3.10460 D11 -1.03383 0.00000 0.00000 0.00030 0.00030 -1.03353 D12 0.98640 0.00000 0.00000 0.00033 0.00033 0.98673 D13 0.95944 0.00000 0.00000 0.00013 0.00013 0.95957 D14 3.10439 0.00000 0.00000 0.00023 0.00023 3.10463 D15 -1.15856 0.00000 0.00000 0.00026 0.00026 -1.15830 D16 3.10262 0.00000 0.00000 0.00006 0.00006 3.10268 D17 -0.62534 0.00000 0.00000 0.00024 0.00024 -0.62509 D18 1.19479 0.00000 0.00000 0.00010 0.00010 1.19490 D19 0.31559 0.00000 0.00000 0.00004 0.00004 0.31562 D20 2.87081 0.00001 0.00000 0.00022 0.00022 2.87104 D21 -1.59224 0.00000 0.00000 0.00008 0.00008 -1.59216 D22 -2.29965 0.00000 0.00000 0.00012 0.00012 -2.29953 D23 1.40017 -0.00001 0.00000 -0.00008 -0.00008 1.40009 D24 1.15821 0.00000 0.00000 0.00008 0.00008 1.15829 D25 -3.10472 0.00000 0.00000 0.00008 0.00008 -3.10464 D26 -0.95960 -0.00001 0.00000 0.00000 0.00000 -0.95960 D27 -3.00717 0.00001 0.00000 0.00017 0.00017 -3.00700 D28 -0.98691 0.00001 0.00000 0.00016 0.00016 -0.98675 D29 1.15821 0.00000 0.00000 0.00008 0.00008 1.15829 D30 -2.13399 0.00000 0.00000 0.00012 0.00012 -2.13387 D31 -1.59210 0.00000 0.00000 -0.00006 -0.00006 -1.59216 D32 1.19499 0.00000 0.00000 -0.00006 -0.00006 1.19493 D33 -1.61203 0.00000 0.00000 -0.00013 -0.00013 -1.61216 D34 1.17506 0.00000 0.00000 -0.00013 -0.00013 1.17493 D35 2.87089 0.00001 0.00000 0.00016 0.00016 2.87105 D36 -0.62520 0.00000 0.00000 0.00015 0.00015 -0.62504 D37 0.31556 0.00000 0.00000 0.00011 0.00011 0.31567 D38 3.10265 0.00000 0.00000 0.00011 0.00011 3.10276 D39 -1.19493 0.00002 0.00000 0.00000 0.00000 -1.19493 D40 -3.10273 0.00001 0.00000 -0.00005 -0.00005 -3.10277 D41 0.62518 0.00000 0.00000 -0.00012 -0.00012 0.62505 D42 1.59219 0.00001 0.00000 -0.00003 -0.00003 1.59216 D43 -0.31562 0.00000 0.00000 -0.00007 -0.00007 -0.31569 D44 -2.87090 0.00000 0.00000 -0.00015 -0.00015 -2.87105 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.851541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0202 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0201 -DE/DX = 0.0 ! ! R10 R(7,9) 2.4568 -DE/DX = 0.0 ! ! R11 R(7,11) 2.6311 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8139 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8762 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4484 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0026 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5732 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8512 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1882 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5018 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1925 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0152 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8649 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8535 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8137 -DE/DX = 0.0 ! ! A14 A(8,6,9) 96.4498 -DE/DX = 0.0 ! ! A15 A(6,7,11) 68.8286 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4548 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5606 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8498 -DE/DX = 0.0 ! ! A19 A(7,9,10) 82.2787 -DE/DX = 0.0 ! ! A20 A(7,9,12) 127.3311 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8164 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8647 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.0157 -DE/DX = 0.0 ! ! A24 A(9,12,13) 118.1958 -DE/DX = 0.0 ! ! A25 A(9,12,14) 120.4975 -DE/DX = 0.0 ! ! A26 A(13,12,14) 118.1901 -DE/DX = 0.0 ! ! A27 A(1,14,12) 101.8503 -DE/DX = 0.0 ! ! A28 A(1,14,15) 100.5714 -DE/DX = 0.0 ! ! A29 A(1,14,16) 96.4465 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.0033 -DE/DX = 0.0 ! ! A31 A(12,14,16) 118.8774 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8146 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4785 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8354 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0767 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7628 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2347 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4514 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3804 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5167 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.2671 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.869 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.2339 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5165 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9716 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8687 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.3809 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.7671 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -35.8291 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4567 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.0818 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.4856 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2286 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -131.7602 -DE/DX = 0.0 ! ! D23 D(8,6,7,11) 80.224 -DE/DX = 0.0 ! ! D24 D(4,6,9,10) 66.3607 -DE/DX = 0.0 ! ! D25 D(4,6,9,11) -177.8872 -DE/DX = 0.0 ! ! D26 D(4,6,9,12) -54.9808 -DE/DX = 0.0 ! ! D27 D(8,6,9,10) -172.298 -DE/DX = 0.0 ! ! D28 D(8,6,9,11) -56.546 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 66.3604 -DE/DX = 0.0 ! ! D30 D(6,7,9,11) -122.2688 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2205 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4682 -DE/DX = 0.0 ! ! D33 D(7,9,12,13) -92.3627 -DE/DX = 0.0 ! ! D34 D(7,9,12,14) 67.326 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) 164.49 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -35.8212 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) 18.08 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) 177.7687 -DE/DX = 0.0 ! ! D39 D(9,12,14,1) -68.4644 -DE/DX = 0.0 ! ! D40 D(9,12,14,15) -177.7733 -DE/DX = 0.0 ! ! D41 D(9,12,14,16) 35.82 -DE/DX = 0.0 ! ! D42 D(13,12,14,1) 91.2255 -DE/DX = 0.0 ! ! D43 D(13,12,14,15) -18.0834 -DE/DX = 0.0 ! ! D44 D(13,12,14,16) -164.4902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436189 -0.022573 -1.319515 2 1 0 -0.524170 1.042304 -1.430431 3 1 0 -1.067364 -0.582545 -1.987217 4 6 0 0.788562 -0.558886 -0.941968 5 1 0 0.944339 -1.614785 -1.077132 6 6 0 1.607523 0.115898 -0.045270 7 1 0 2.534448 -0.338280 0.258539 8 1 0 1.641305 1.189042 -0.080224 9 6 0 0.547979 -0.022064 1.669133 10 1 0 0.635618 -1.086981 1.779900 11 1 0 1.179420 0.537644 2.336787 12 6 0 -0.676645 0.514411 1.291607 13 1 0 -0.832360 1.570336 1.426631 14 6 0 -1.495723 -0.160413 0.395029 15 1 0 -2.422602 0.293972 0.091376 16 1 0 -1.529685 -1.233558 0.429881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.076000 1.801445 0.000000 4 C 1.389313 2.127363 2.130157 0.000000 5 H 2.121261 3.056381 2.437360 1.075853 0.000000 6 C 2.412392 2.705737 3.378461 1.389279 2.121277 7 H 3.378552 3.756831 4.251604 2.130258 2.437607 8 H 2.705519 2.556144 3.756598 2.127210 3.056310 9 C 3.146523 3.448142 4.036380 2.676548 3.199349 10 H 3.447914 4.023083 4.164826 2.776841 2.921733 11 H 4.036408 4.165194 4.999988 3.479280 4.042655 12 C 2.676589 2.776943 3.479462 2.878829 3.573792 13 H 3.199318 2.921747 4.042831 3.573687 4.423855 14 C 2.020216 2.392227 2.456986 2.676621 3.199431 15 H 2.456960 2.545573 2.631634 3.479474 4.042902 16 H 2.392197 3.106665 2.545569 2.776945 2.921852 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074244 1.801438 0.000000 9 C 2.020110 2.456792 2.392152 0.000000 10 H 2.392230 2.545711 3.106726 1.074243 0.000000 11 H 2.456693 2.631057 2.545506 1.075990 1.801457 12 C 2.676467 3.479286 2.776677 1.389257 2.127186 13 H 3.199205 4.042605 2.921475 2.121292 3.056320 14 C 3.146481 4.036402 3.447874 2.412301 2.705367 15 H 4.036371 5.000003 4.164845 3.378394 3.756442 16 H 3.448024 4.165100 4.022981 2.705577 2.555890 11 12 13 14 15 11 H 0.000000 12 C 2.130239 0.000000 13 H 2.437641 1.075851 0.000000 14 C 3.378475 1.389290 2.121260 0.000000 15 H 4.251566 2.130144 2.437393 1.076000 0.000000 16 H 3.756687 2.127356 3.056402 1.074247 1.801453 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 0.977138 1.206039 0.256721 2 1 0 0.823141 1.278088 1.317428 3 1 0 1.301096 2.125505 -0.198701 4 6 0 1.412404 -0.000277 -0.277634 5 1 0 1.804301 -0.000343 -1.279570 6 6 0 0.976634 -1.206353 0.256764 7 1 0 1.300130 -2.126099 -0.198412 8 1 0 0.822569 -1.278056 1.317483 9 6 0 -0.977105 -1.205980 -0.256802 10 1 0 -0.823158 -1.277660 -1.317537 11 1 0 -1.300834 -2.125632 0.198385 12 6 0 -1.412351 0.000207 0.277715 13 1 0 -1.804105 0.000293 1.279706 14 6 0 -0.976735 1.206321 -0.256752 15 1 0 -1.300375 2.125934 0.198600 16 1 0 -0.822680 1.278231 -1.317461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906647 4.0344561 2.4719341 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50758 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14411 0.20686 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34112 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41868 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88001 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98262 1.06961 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12129 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29574 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48852 1.61264 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77722 1.95857 2.00069 2.28241 2.30826 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373219 0.397079 0.387635 0.438476 -0.042381 -0.112852 2 H 0.397079 0.474408 -0.024082 -0.049718 0.002274 0.000556 3 H 0.387635 -0.024082 0.471774 -0.044482 -0.002379 0.003386 4 C 0.438476 -0.049718 -0.044482 5.303813 0.407691 0.438431 5 H -0.042381 0.002274 -0.002379 0.407691 0.468744 -0.042379 6 C -0.112852 0.000556 0.003386 0.438431 -0.042379 5.373298 7 H 0.003385 -0.000042 -0.000062 -0.044459 -0.002378 0.387635 8 H 0.000555 0.001855 -0.000042 -0.049742 0.002275 0.397084 9 C -0.018451 0.000460 0.000187 -0.055855 0.000217 0.093312 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000398 -0.021011 11 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010567 12 C -0.055847 -0.006391 0.001085 -0.052704 0.000010 -0.055868 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093309 -0.021013 -0.010553 -0.055840 0.000217 -0.018451 15 H -0.010556 -0.000563 -0.000293 0.001084 -0.000016 0.000187 16 H -0.021013 0.000959 -0.000563 -0.006389 0.000397 0.000461 7 8 9 10 11 12 1 C 0.003385 0.000555 -0.018451 0.000461 0.000187 -0.055847 2 H -0.000042 0.001855 0.000460 -0.000005 -0.000011 -0.006391 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001085 4 C -0.044459 -0.049742 -0.055855 -0.006391 0.001085 -0.052704 5 H -0.002378 0.002275 0.000217 0.000398 -0.000016 0.000010 6 C 0.387635 0.397084 0.093312 -0.021011 -0.010567 -0.055868 7 H 0.471741 -0.024080 -0.010562 -0.000563 -0.000293 0.001085 8 H -0.024080 0.474430 -0.021019 0.000959 -0.000563 -0.006394 9 C -0.010562 -0.021019 5.373301 0.397089 0.387637 0.438426 10 H -0.000563 0.000959 0.397089 0.474408 -0.024076 -0.049744 11 H -0.000293 -0.000563 0.387637 -0.024076 0.471734 -0.044462 12 C 0.001085 -0.006394 0.438426 -0.049744 -0.044462 5.303851 13 H -0.000016 0.000398 -0.042371 0.002275 -0.002377 0.407691 14 C 0.000187 0.000461 -0.112879 0.000553 0.003385 0.438472 15 H 0.000000 -0.000011 0.003387 -0.000042 -0.000062 -0.044483 16 H -0.000011 -0.000005 0.000555 0.001856 -0.000042 -0.049718 13 14 15 16 1 C 0.000217 0.093309 -0.010556 -0.021013 2 H 0.000398 -0.021013 -0.000563 0.000959 3 H -0.000016 -0.010553 -0.000293 -0.000563 4 C 0.000010 -0.055840 0.001084 -0.006389 5 H 0.000004 0.000217 -0.000016 0.000397 6 C 0.000217 -0.018451 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042371 -0.112879 0.003387 0.000555 10 H 0.002275 0.000553 -0.000042 0.001856 11 H -0.002377 0.003385 -0.000062 -0.000042 12 C 0.407691 0.438472 -0.044483 -0.049718 13 H 0.468722 -0.042377 -0.002379 0.002274 14 C -0.042377 5.373219 0.387638 0.397082 15 H -0.002379 0.387638 0.471768 -0.024080 16 H 0.002274 0.397082 -0.024080 0.474396 Mulliken charges: 1 1 C -0.433422 2 H 0.223836 3 H 0.218417 4 C -0.225009 5 H 0.207323 6 C -0.433438 7 H 0.218434 8 H 0.223839 9 C -0.433434 10 H 0.223844 11 H 0.218441 12 C -0.225009 13 H 0.207331 14 C -0.433411 15 H 0.218420 16 H 0.223839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008830 4 C -0.017687 6 C 0.008836 9 C 0.008851 12 C -0.017678 14 C 0.008848 Electronic spatial extent (au): = 569.8437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6413 ZZ= -36.8767 XY= 0.0015 XZ= -2.0243 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3233 ZZ= 2.0880 XY= 0.0015 XZ= -2.0243 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0036 ZZZ= 0.0001 XYY= -0.0001 XXY= 0.0011 XXZ= -0.0008 XZZ= -0.0008 YZZ= 0.0013 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5780 YYYY= -308.2151 ZZZZ= -86.4989 XXXY= 0.0100 XXXZ= -13.2310 YYYX= 0.0026 YYYZ= 0.0015 ZZZX= -2.6517 ZZZY= 0.0007 XXYY= -111.4735 XXZZ= -73.4511 YYZZ= -68.8264 XXYZ= 0.0012 YYXZ= -4.0233 ZZXY= 0.0009 N-N= 2.317667499358D+02 E-N=-1.001874414717D+03 KE= 2.312268967472D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RHF|3-21G|C6H10|PW1413|02-Feb-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chairtso ptberny||0,1|C,-0.4361891458,-0.0225730893,-1.319515463|H,-0.524170126 1,1.0423041616,-1.4304314561|H,-1.0673641133,-0.582544769,-1.987217012 4|C,0.7885624029,-0.5588859304,-0.9419682401|H,0.9443388704,-1.6147853 168,-1.0771322915|C,1.6075228471,0.1158976793,-0.0452704319|H,2.534448 0492,-0.3382804376,0.258538922|H,1.6413049535,1.1890415216,-0.08022429 6|C,0.5479789971,-0.0220642375,1.6691329836|H,0.6356184016,-1.08698064 56,1.7799003467|H,1.1794198155,0.5376442297,2.3367873496|C,-0.67664472 05,0.5144113196,1.2916066419|H,-0.8323600252,1.5703361367,1.4266314052 |C,-1.4957226051,-0.1604129567,0.3950290541|H,-2.4226020098,0.29397174 66,0.091375567|H,-1.5296851616,-1.2335575722,0.4298812011||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=2.418e-009|RMSF=1.329e-00 5|Dipole=0.0000251,0.0000032,0.0000959|Quadrupole=0.5707294,1.9125601, -2.4832895,-0.1694835,3.0661207,0.3325782|PG=C01 [X(C6H10)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 13:55:10 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.chk" --------------- chairtsoptberny --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4361891458,-0.0225730893,-1.319515463 H,0,-0.5241701261,1.0423041616,-1.4304314561 H,0,-1.0673641133,-0.582544769,-1.9872170124 C,0,0.7885624029,-0.5588859304,-0.9419682401 H,0,0.9443388704,-1.6147853168,-1.0771322915 C,0,1.6075228471,0.1158976793,-0.0452704319 H,0,2.5344480492,-0.3382804376,0.258538922 H,0,1.6413049535,1.1890415216,-0.080224296 C,0,0.5479789971,-0.0220642375,1.6691329836 H,0,0.6356184016,-1.0869806456,1.7799003467 H,0,1.1794198155,0.5376442297,2.3367873496 C,0,-0.6766447205,0.5144113196,1.2916066419 H,0,-0.8323600252,1.5703361367,1.4266314052 C,0,-1.4957226051,-0.1604129567,0.3950290541 H,0,-2.4226020098,0.2939717466,0.091375567 H,0,-1.5296851616,-1.2335575722,0.4298812011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0201 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.4568 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.6311 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8139 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8762 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4484 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0026 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5732 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8512 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1882 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5018 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1925 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0152 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8649 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8535 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8137 calculate D2E/DX2 analytically ! ! A14 A(8,6,9) 96.4498 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 68.8286 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4548 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5606 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8498 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 82.2787 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 127.3311 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8164 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.8647 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 119.0157 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 118.1958 calculate D2E/DX2 analytically ! ! A25 A(9,12,14) 120.4975 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 118.1901 calculate D2E/DX2 analytically ! ! A27 A(1,14,12) 101.8503 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 100.5714 calculate D2E/DX2 analytically ! ! A29 A(1,14,16) 96.4465 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 119.0033 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 118.8774 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 113.8146 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4785 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8354 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0767 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7628 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2347 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4514 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.3804 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.5167 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 172.2671 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.869 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -59.2339 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.5165 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9716 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 177.8687 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -66.3809 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 177.7671 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -35.8291 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4567 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 18.0818 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 164.4856 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2286 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) -131.7602 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,11) 80.224 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,10) 66.3607 calculate D2E/DX2 analytically ! ! D25 D(4,6,9,11) -177.8872 calculate D2E/DX2 analytically ! ! D26 D(4,6,9,12) -54.9808 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,10) -172.298 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,11) -56.546 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 66.3604 calculate D2E/DX2 analytically ! ! D30 D(6,7,9,11) -122.2688 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2205 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4682 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,13) -92.3627 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,14) 67.326 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 164.49 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) -35.8212 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) 18.08 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 177.7687 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,1) -68.4644 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,15) -177.7733 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,16) 35.82 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,1) 91.2255 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,15) -18.0834 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,16) -164.4902 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436189 -0.022573 -1.319515 2 1 0 -0.524170 1.042304 -1.430431 3 1 0 -1.067364 -0.582545 -1.987217 4 6 0 0.788562 -0.558886 -0.941968 5 1 0 0.944339 -1.614785 -1.077132 6 6 0 1.607523 0.115898 -0.045270 7 1 0 2.534448 -0.338280 0.258539 8 1 0 1.641305 1.189042 -0.080224 9 6 0 0.547979 -0.022064 1.669133 10 1 0 0.635618 -1.086981 1.779900 11 1 0 1.179420 0.537644 2.336787 12 6 0 -0.676645 0.514411 1.291607 13 1 0 -0.832360 1.570336 1.426631 14 6 0 -1.495723 -0.160413 0.395029 15 1 0 -2.422602 0.293972 0.091376 16 1 0 -1.529685 -1.233558 0.429881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.076000 1.801445 0.000000 4 C 1.389313 2.127363 2.130157 0.000000 5 H 2.121261 3.056381 2.437360 1.075853 0.000000 6 C 2.412392 2.705737 3.378461 1.389279 2.121277 7 H 3.378552 3.756831 4.251604 2.130258 2.437607 8 H 2.705519 2.556144 3.756598 2.127210 3.056310 9 C 3.146523 3.448142 4.036380 2.676548 3.199349 10 H 3.447914 4.023083 4.164826 2.776841 2.921733 11 H 4.036408 4.165194 4.999988 3.479280 4.042655 12 C 2.676589 2.776943 3.479462 2.878829 3.573792 13 H 3.199318 2.921747 4.042831 3.573687 4.423855 14 C 2.020216 2.392227 2.456986 2.676621 3.199431 15 H 2.456960 2.545573 2.631634 3.479474 4.042902 16 H 2.392197 3.106665 2.545569 2.776945 2.921852 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074244 1.801438 0.000000 9 C 2.020110 2.456792 2.392152 0.000000 10 H 2.392230 2.545711 3.106726 1.074243 0.000000 11 H 2.456693 2.631057 2.545506 1.075990 1.801457 12 C 2.676467 3.479286 2.776677 1.389257 2.127186 13 H 3.199205 4.042605 2.921475 2.121292 3.056320 14 C 3.146481 4.036402 3.447874 2.412301 2.705367 15 H 4.036371 5.000003 4.164845 3.378394 3.756442 16 H 3.448024 4.165100 4.022981 2.705577 2.555890 11 12 13 14 15 11 H 0.000000 12 C 2.130239 0.000000 13 H 2.437641 1.075851 0.000000 14 C 3.378475 1.389290 2.121260 0.000000 15 H 4.251566 2.130144 2.437393 1.076000 0.000000 16 H 3.756687 2.127356 3.056402 1.074247 1.801453 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 0.977138 1.206039 0.256721 2 1 0 0.823141 1.278088 1.317428 3 1 0 1.301096 2.125505 -0.198701 4 6 0 1.412404 -0.000277 -0.277634 5 1 0 1.804301 -0.000343 -1.279570 6 6 0 0.976634 -1.206353 0.256764 7 1 0 1.300130 -2.126099 -0.198412 8 1 0 0.822569 -1.278056 1.317483 9 6 0 -0.977105 -1.205980 -0.256802 10 1 0 -0.823158 -1.277660 -1.317537 11 1 0 -1.300834 -2.125632 0.198385 12 6 0 -1.412351 0.000207 0.277715 13 1 0 -1.804105 0.000293 1.279706 14 6 0 -0.976735 1.206321 -0.256752 15 1 0 -1.300375 2.125934 0.198600 16 1 0 -0.822680 1.278231 -1.317461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906647 4.0344561 2.4719341 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7667499358 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsbernyopt.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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322442 A.U. after 1 cycles NFock= 1 Conv=0.59D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.70D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.18D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.41D-12 7.05D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.22D-13 1.68D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50758 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14411 0.20686 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34112 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41868 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88001 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98262 1.06961 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12129 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29574 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48852 1.61264 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77722 1.95857 2.00069 2.28241 2.30826 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373219 0.397079 0.387635 0.438476 -0.042381 -0.112852 2 H 0.397079 0.474408 -0.024082 -0.049718 0.002274 0.000556 3 H 0.387635 -0.024082 0.471774 -0.044482 -0.002379 0.003386 4 C 0.438476 -0.049718 -0.044482 5.303813 0.407691 0.438431 5 H -0.042381 0.002274 -0.002379 0.407691 0.468744 -0.042379 6 C -0.112852 0.000556 0.003386 0.438431 -0.042379 5.373298 7 H 0.003385 -0.000042 -0.000062 -0.044459 -0.002378 0.387635 8 H 0.000555 0.001855 -0.000042 -0.049742 0.002275 0.397084 9 C -0.018451 0.000460 0.000187 -0.055855 0.000217 0.093312 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000398 -0.021011 11 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010567 12 C -0.055847 -0.006391 0.001085 -0.052704 0.000010 -0.055868 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093309 -0.021013 -0.010553 -0.055840 0.000217 -0.018451 15 H -0.010556 -0.000563 -0.000293 0.001084 -0.000016 0.000187 16 H -0.021013 0.000959 -0.000563 -0.006389 0.000397 0.000461 7 8 9 10 11 12 1 C 0.003385 0.000555 -0.018451 0.000461 0.000187 -0.055847 2 H -0.000042 0.001855 0.000460 -0.000005 -0.000011 -0.006391 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001085 4 C -0.044459 -0.049742 -0.055855 -0.006391 0.001085 -0.052704 5 H -0.002378 0.002275 0.000217 0.000398 -0.000016 0.000010 6 C 0.387635 0.397084 0.093312 -0.021011 -0.010567 -0.055868 7 H 0.471741 -0.024080 -0.010562 -0.000563 -0.000293 0.001085 8 H -0.024080 0.474430 -0.021019 0.000959 -0.000563 -0.006394 9 C -0.010562 -0.021019 5.373301 0.397089 0.387637 0.438426 10 H -0.000563 0.000959 0.397089 0.474408 -0.024076 -0.049744 11 H -0.000293 -0.000563 0.387637 -0.024076 0.471734 -0.044462 12 C 0.001085 -0.006394 0.438426 -0.049744 -0.044462 5.303851 13 H -0.000016 0.000398 -0.042371 0.002275 -0.002377 0.407691 14 C 0.000187 0.000461 -0.112879 0.000553 0.003385 0.438472 15 H 0.000000 -0.000011 0.003387 -0.000042 -0.000062 -0.044483 16 H -0.000011 -0.000005 0.000555 0.001856 -0.000042 -0.049718 13 14 15 16 1 C 0.000217 0.093309 -0.010556 -0.021013 2 H 0.000398 -0.021013 -0.000563 0.000959 3 H -0.000016 -0.010553 -0.000293 -0.000563 4 C 0.000010 -0.055840 0.001084 -0.006389 5 H 0.000004 0.000217 -0.000016 0.000397 6 C 0.000217 -0.018451 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042371 -0.112879 0.003387 0.000555 10 H 0.002275 0.000553 -0.000042 0.001856 11 H -0.002377 0.003385 -0.000062 -0.000042 12 C 0.407691 0.438472 -0.044483 -0.049718 13 H 0.468722 -0.042377 -0.002379 0.002274 14 C -0.042377 5.373219 0.387638 0.397082 15 H -0.002379 0.387638 0.471768 -0.024080 16 H 0.002274 0.397082 -0.024080 0.474396 Mulliken charges: 1 1 C -0.433422 2 H 0.223836 3 H 0.218417 4 C -0.225009 5 H 0.207323 6 C -0.433438 7 H 0.218434 8 H 0.223839 9 C -0.433434 10 H 0.223844 11 H 0.218441 12 C -0.225009 13 H 0.207331 14 C -0.433411 15 H 0.218420 16 H 0.223839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008830 4 C -0.017687 6 C 0.008836 9 C 0.008851 12 C -0.017678 14 C 0.008848 APT charges: 1 1 C 0.084272 2 H -0.009739 3 H 0.018029 4 C -0.212590 5 H 0.027447 6 C 0.084266 7 H 0.018055 8 H -0.009749 9 C 0.084247 10 H -0.009734 11 H 0.018063 12 C -0.212598 13 H 0.027463 14 C 0.084259 15 H 0.018036 16 H -0.009728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092562 4 C -0.185143 6 C 0.092572 9 C 0.092576 12 C -0.185135 14 C 0.092568 Electronic spatial extent (au): = 569.8437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6413 ZZ= -36.8767 XY= 0.0015 XZ= -2.0243 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 3.3233 ZZ= 2.0880 XY= 0.0015 XZ= -2.0243 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0036 ZZZ= 0.0001 XYY= -0.0001 XXY= 0.0011 XXZ= -0.0008 XZZ= -0.0008 YZZ= 0.0013 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5780 YYYY= -308.2151 ZZZZ= -86.4989 XXXY= 0.0100 XXXZ= -13.2310 YYYX= 0.0026 YYYZ= 0.0015 ZZZX= -2.6517 ZZZY= 0.0007 XXYY= -111.4735 XXZZ= -73.4511 YYZZ= -68.8264 XXYZ= 0.0012 YYXZ= -4.0233 ZZXY= 0.0009 N-N= 2.317667499358D+02 E-N=-1.001874414734D+03 KE= 2.312268967497D+02 Exact polarizability: 64.158 0.001 70.935 -5.806 0.001 49.764 Approx polarizability: 63.868 0.001 69.183 -7.400 0.001 45.879 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 --- -817.8961 -3.6652 -2.3050 -0.0002 0.0011 0.0012 Low frequencies --- 3.1651 209.5745 396.1790 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0540769 2.5582223 0.4528064 Diagonal vibrational hyperpolarizability: -0.0025389 -0.0040118 -0.0001592 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 -- -817.8961 209.5745 396.1790 Red. masses -- 9.8874 2.2188 6.7680 Frc consts -- 3.8970 0.0574 0.6259 IR Inten -- 5.8695 1.5774 0.0000 Raman Activ -- 0.0000 0.0000 16.8919 Depolar (P) -- 0.5178 0.5691 0.3852 Depolar (U) -- 0.6823 0.7254 0.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2729 422.0257 497.0832 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0000 6.3582 0.0000 Raman Activ -- 17.2074 0.0001 3.8809 Depolar (P) -- 0.7500 0.7462 0.5418 Depolar (U) -- 0.8571 0.8547 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1112 574.8639 876.2491 Red. masses -- 1.5774 2.6369 1.6031 Frc consts -- 0.2592 0.5134 0.7252 IR Inten -- 1.2951 0.0000 171.8539 Raman Activ -- 0.0000 36.2392 0.0121 Depolar (P) -- 0.7477 0.7495 0.7213 Depolar (U) -- 0.8556 0.8568 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.03 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.37 -0.03 0.12 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.35 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.03 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.37 0.03 0.12 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.15 0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.35 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.14 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.31 0.00 0.17 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.35 0.03 0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.7030 905.3843 909.6847 Red. masses -- 1.3917 1.1816 1.1448 Frc consts -- 0.6302 0.5707 0.5582 IR Inten -- 0.2135 30.2124 0.0002 Raman Activ -- 9.7321 0.0000 0.7400 Depolar (P) -- 0.7221 0.5745 0.7500 Depolar (U) -- 0.8386 0.7298 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 0.13 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 3 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.17 0.21 0.11 0.26 4 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.29 0.02 -0.15 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 0.13 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 11 1 0.32 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 0.32 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.25 16 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1941 1087.1303 1097.0970 Red. masses -- 1.2973 1.9472 1.2733 Frc consts -- 0.7940 1.3559 0.9029 IR Inten -- 3.4726 0.0000 38.3326 Raman Activ -- 0.0000 36.4910 0.0001 Depolar (P) -- 0.1236 0.1282 0.2522 Depolar (U) -- 0.2200 0.2272 0.4029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4581 1135.3139 1137.4137 Red. masses -- 1.0523 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7822 IR Inten -- 0.0002 4.3014 2.7796 Raman Activ -- 3.5626 0.0000 0.0000 Depolar (P) -- 0.7500 0.6120 0.7455 Depolar (U) -- 0.8571 0.7593 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.26 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 8 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9866 1222.0530 1247.4818 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0053 1.0304 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0030 12.6630 7.7083 Depolar (P) -- 0.6653 0.0867 0.7500 Depolar (U) -- 0.7990 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.2716 1367.8337 1391.5425 Red. masses -- 1.3422 1.4594 1.8716 Frc consts -- 1.2700 1.6088 2.1353 IR Inten -- 6.2016 2.9409 0.0000 Raman Activ -- 0.0000 0.0001 23.8966 Depolar (P) -- 0.6984 0.2386 0.2110 Depolar (U) -- 0.8224 0.3853 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8598 1414.4207 1575.2019 Red. masses -- 1.3657 1.9616 1.4008 Frc consts -- 1.6039 2.3122 2.0478 IR Inten -- 0.0003 1.1711 4.9035 Raman Activ -- 26.0977 0.0073 0.0000 Depolar (P) -- 0.7500 0.7484 0.4769 Depolar (U) -- 0.8571 0.8561 0.6458 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 1 0.08 -0.20 -0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 15 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 0.20 -0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9596 1677.7164 1679.4554 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8907 2.3749 2.0325 IR Inten -- 0.0000 0.1990 11.5319 Raman Activ -- 18.3037 0.0001 0.0001 Depolar (P) -- 0.7500 0.7493 0.7498 Depolar (U) -- 0.8571 0.8567 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.32 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7065 1731.9482 3299.1612 Red. masses -- 1.2185 2.5158 1.0604 Frc consts -- 2.0279 4.4463 6.8004 IR Inten -- 0.0001 0.0000 18.9661 Raman Activ -- 18.7589 3.3112 0.1425 Depolar (P) -- 0.7470 0.7500 0.7466 Depolar (U) -- 0.8552 0.8571 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 2 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.27 3 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.34 -0.17 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 7 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.30 -0.16 8 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.24 9 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.24 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.10 0.30 -0.16 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.34 -0.17 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.27 34 35 36 A A A Frequencies -- 3299.6466 3303.9664 3306.0134 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8393 6.8072 IR Inten -- 0.0553 0.0060 42.1587 Raman Activ -- 48.5580 149.1297 0.0183 Depolar (P) -- 0.7500 0.2685 0.3372 Depolar (U) -- 0.8571 0.4233 0.5044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 0.05 -0.02 -0.33 3 1 0.10 0.30 -0.16 -0.10 -0.30 0.15 -0.11 -0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.11 0.34 0.18 -0.10 0.29 0.15 0.11 -0.31 -0.16 8 1 0.06 0.01 -0.34 0.04 0.01 -0.22 -0.06 -0.02 0.34 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 0.06 -0.01 -0.33 -0.04 0.01 0.23 0.06 -0.02 -0.34 11 1 -0.11 -0.34 0.18 0.10 0.29 -0.15 -0.11 -0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 -0.01 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.10 -0.30 -0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 -0.05 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.8614 3319.4409 3372.4315 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4690 IR Inten -- 26.5500 0.0003 6.2417 Raman Activ -- 0.0043 320.0019 0.0031 Depolar (P) -- 0.1309 0.1415 0.6762 Depolar (U) -- 0.2315 0.2479 0.8068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.0645 3378.4230 3382.9438 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4885 7.4992 IR Inten -- 0.0005 0.0013 43.3045 Raman Activ -- 124.8152 93.2398 0.0033 Depolar (P) -- 0.6435 0.7498 0.7115 Depolar (U) -- 0.7831 0.8570 0.8314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.33 -0.06 0.03 0.39 -0.06 0.03 0.36 3 1 0.09 0.27 -0.13 -0.10 -0.29 0.14 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.10 -0.30 -0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.36 0.05 0.02 -0.36 -0.06 -0.03 0.36 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.33 0.06 -0.03 -0.38 -0.06 0.03 0.37 11 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13287 447.33197 730.09276 X 0.99990 0.00011 -0.01382 Y -0.00011 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11863 Rotational constants (GHZ): 4.59066 4.03446 2.47193 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.9 (Joules/Mol) 95.77292 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 570.01 603.24 607.20 715.19 (Kelvin) 759.83 827.10 1260.73 1261.38 1302.64 1308.83 1466.39 1564.14 1578.48 1593.38 1633.46 1636.48 1676.15 1758.26 1794.85 1823.32 1968.01 2002.12 2031.35 2035.03 2266.36 2310.61 2413.86 2416.36 2418.16 2491.88 4746.75 4747.45 4753.66 4756.61 4772.22 4775.93 4852.17 4860.28 4860.79 4867.30 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812101D-57 -57.090390 -131.455481 Total V=0 0.129289D+14 13.111561 30.190484 Vib (Bot) 0.216617D-69 -69.664307 -160.407996 Vib (Bot) 1 0.947874D+00 -0.023250 -0.053534 Vib (Bot) 2 0.451143D+00 -0.345686 -0.795971 Vib (Bot) 3 0.419028D+00 -0.377757 -0.869818 Vib (Bot) 4 0.415418D+00 -0.381514 -0.878469 Vib (Bot) 5 0.331490D+00 -0.479530 -1.104158 Vib (Bot) 6 0.303364D+00 -0.518035 -1.192820 Vib (Bot) 7 0.266437D+00 -0.574405 -1.322616 Vib (V=0) 0.344860D+01 0.537643 1.237969 Vib (V=0) 1 0.157166D+01 0.196360 0.452135 Vib (V=0) 2 0.117345D+01 0.069463 0.159945 Vib (V=0) 3 0.115237D+01 0.061591 0.141819 Vib (V=0) 4 0.115006D+01 0.060719 0.139810 Vib (V=0) 5 0.109990D+01 0.041355 0.095224 Vib (V=0) 6 0.108483D+01 0.035363 0.081426 Vib (V=0) 7 0.106656D+01 0.027985 0.064437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128269D+06 5.108120 11.761881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037829 -0.000016293 -0.000015202 2 1 0.000000239 -0.000000941 0.000015458 3 1 0.000002109 0.000000498 0.000000943 4 6 -0.000013574 -0.000017492 -0.000024651 5 1 -0.000001864 -0.000000133 0.000007586 6 6 0.000005734 0.000013694 -0.000019775 7 1 -0.000003213 -0.000011107 -0.000016517 8 1 -0.000001847 0.000003880 0.000016382 9 6 0.000008433 -0.000006040 0.000009793 10 1 0.000016729 -0.000002827 -0.000008616 11 1 -0.000015250 0.000007914 0.000010770 12 6 -0.000039822 0.000005816 0.000010314 13 1 0.000005598 -0.000000992 -0.000002090 14 6 -0.000014579 0.000021795 0.000016435 15 1 0.000002539 -0.000001291 -0.000000922 16 1 0.000010940 0.000003520 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039822 RMS 0.000013288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025671 RMS 0.000007223 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 --- -0.06145 0.00522 0.01033 0.01133 0.01342 Eigenvalues --- 0.01648 0.02099 0.02649 0.02749 0.03693 Eigenvalues --- 0.04337 0.04683 0.05430 0.05641 0.06070 Eigenvalues --- 0.06219 0.06532 0.06673 0.06698 0.07528 Eigenvalues --- 0.08371 0.08767 0.09756 0.11107 0.13865 Eigenvalues --- 0.14623 0.16297 0.17403 0.35274 0.35552 Eigenvalues --- 0.36687 0.38838 0.38930 0.39147 0.39191 Eigenvalues --- 0.39565 0.39592 0.39704 0.39815 0.46363 Eigenvalues --- 0.51471 0.54371 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D16 D38 1 -0.55554 0.41182 0.21009 -0.17503 -0.14789 D19 R16 R3 D22 R6 1 -0.14772 0.14384 0.14354 0.14190 -0.14074 Angle between quadratic step and forces= 60.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014607 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62542 -0.00003 0.00000 -0.00008 -0.00008 2.62534 R4 3.81766 0.00002 0.00000 0.00041 0.00041 3.81806 R5 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R6 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R7 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81746 0.00001 0.00000 0.00061 0.00061 3.81806 R10 4.64266 0.00000 0.00000 0.00064 0.00064 4.64331 R11 4.97198 0.00001 0.00000 0.00119 0.00119 4.97317 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R14 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62538 -0.00001 0.00000 -0.00004 -0.00004 2.62534 R17 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R18 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A2 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A3 1.68334 -0.00002 0.00000 -0.00018 -0.00018 1.68316 A4 2.07699 0.00000 0.00000 0.00009 0.00009 2.07707 A5 1.75533 0.00000 0.00000 -0.00005 -0.00005 1.75528 A6 1.77764 0.00001 0.00000 -0.00002 -0.00002 1.77762 A7 2.06277 0.00001 0.00000 0.00005 0.00005 2.06283 A8 2.10315 -0.00001 0.00000 -0.00001 -0.00001 2.10314 A9 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A10 2.07721 -0.00001 0.00000 -0.00013 -0.00013 2.07707 A11 2.07458 0.00001 0.00000 0.00016 0.00016 2.07474 A12 1.77768 0.00000 0.00000 -0.00006 -0.00006 1.77762 A13 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A14 1.68337 -0.00001 0.00000 -0.00021 -0.00021 1.68316 A15 1.20129 0.00000 0.00000 -0.00012 -0.00012 1.20116 A16 1.68345 -0.00001 0.00000 -0.00029 -0.00029 1.68316 A17 1.75511 0.00001 0.00000 0.00017 0.00017 1.75528 A18 1.77761 0.00000 0.00000 0.00001 0.00001 1.77762 A19 1.43603 -0.00001 0.00000 -0.00035 -0.00035 1.43568 A20 2.22235 0.00000 0.00000 -0.00007 -0.00007 2.22228 A21 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A22 2.07458 0.00001 0.00000 0.00016 0.00016 2.07474 A23 2.07722 -0.00001 0.00000 -0.00014 -0.00014 2.07707 A24 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A25 2.10308 -0.00001 0.00000 0.00006 0.00006 2.10314 A26 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A27 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A28 1.75530 0.00000 0.00000 -0.00002 -0.00002 1.75528 A29 1.68331 -0.00001 0.00000 -0.00015 -0.00015 1.68316 A30 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A31 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A32 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 D1 -2.87069 -0.00001 0.00000 -0.00034 -0.00034 -2.87103 D2 0.62544 0.00000 0.00000 -0.00041 -0.00041 0.62503 D3 -0.31550 0.00000 0.00000 -0.00007 -0.00007 -0.31556 D4 -3.10255 0.00000 0.00000 -0.00014 -0.00014 -3.10268 D5 1.59235 0.00000 0.00000 -0.00010 -0.00010 1.59224 D6 -1.19470 0.00001 0.00000 -0.00017 -0.00017 -1.19487 D7 -1.15856 0.00000 0.00000 0.00016 0.00016 -1.15839 D8 0.98640 0.00000 0.00000 0.00024 0.00024 0.98664 D9 3.00663 0.00001 0.00000 0.00027 0.00027 3.00690 D10 3.10440 0.00000 0.00000 0.00013 0.00013 3.10453 D11 -1.03383 0.00000 0.00000 0.00021 0.00021 -1.03362 D12 0.98640 0.00000 0.00000 0.00024 0.00024 0.98664 D13 0.95944 0.00000 0.00000 0.00006 0.00006 0.95950 D14 3.10439 0.00000 0.00000 0.00014 0.00014 3.10453 D15 -1.15856 0.00000 0.00000 0.00017 0.00017 -1.15839 D16 3.10262 0.00000 0.00000 0.00006 0.00006 3.10268 D17 -0.62534 0.00000 0.00000 0.00030 0.00030 -0.62503 D18 1.19479 0.00000 0.00000 0.00008 0.00008 1.19487 D19 0.31559 0.00000 0.00000 -0.00002 -0.00002 0.31556 D20 2.87081 0.00001 0.00000 0.00022 0.00022 2.87103 D21 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D22 -2.29965 0.00000 0.00000 0.00009 0.00009 -2.29956 D23 1.40017 -0.00001 0.00000 -0.00017 -0.00017 1.40001 D24 1.15821 0.00000 0.00000 0.00018 0.00018 1.15839 D25 -3.10472 0.00000 0.00000 0.00018 0.00018 -3.10453 D26 -0.95960 -0.00001 0.00000 0.00010 0.00010 -0.95950 D27 -3.00717 0.00001 0.00000 0.00027 0.00027 -3.00690 D28 -0.98691 0.00001 0.00000 0.00027 0.00027 -0.98664 D29 1.15821 0.00000 0.00000 0.00019 0.00019 1.15839 D30 -2.13399 0.00000 0.00000 0.00023 0.00023 -2.13376 D31 -1.59210 0.00000 0.00000 -0.00015 -0.00015 -1.59224 D32 1.19499 0.00000 0.00000 -0.00012 -0.00012 1.19487 D33 -1.61203 0.00000 0.00000 -0.00027 -0.00027 -1.61230 D34 1.17506 0.00000 0.00000 -0.00024 -0.00024 1.17482 D35 2.87089 0.00001 0.00000 0.00014 0.00014 2.87103 D36 -0.62520 0.00000 0.00000 0.00017 0.00017 -0.62503 D37 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D38 3.10265 0.00000 0.00000 0.00003 0.00003 3.10268 D39 -1.19493 0.00002 0.00000 0.00005 0.00005 -1.19487 D40 -3.10273 0.00001 0.00000 0.00004 0.00004 -3.10268 D41 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D42 1.59219 0.00001 0.00000 0.00006 0.00006 1.59224 D43 -0.31562 0.00000 0.00000 0.00005 0.00005 -0.31556 D44 -2.87090 0.00000 0.00000 -0.00014 -0.00014 -2.87103 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-3.560931D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0202 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0201 -DE/DX = 0.0 ! ! R10 R(7,9) 2.4568 -DE/DX = 0.0 ! ! R11 R(7,11) 2.6311 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8139 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8762 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4484 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0026 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5732 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8512 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1882 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5018 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1925 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0152 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8649 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8535 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8137 -DE/DX = 0.0 ! ! A14 A(8,6,9) 96.4498 -DE/DX = 0.0 ! ! A15 A(6,7,11) 68.8286 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4548 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5606 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8498 -DE/DX = 0.0 ! ! A19 A(7,9,10) 82.2787 -DE/DX = 0.0 ! ! A20 A(7,9,12) 127.3311 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8164 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8647 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.0157 -DE/DX = 0.0 ! ! A24 A(9,12,13) 118.1958 -DE/DX = 0.0 ! ! A25 A(9,12,14) 120.4975 -DE/DX = 0.0 ! ! A26 A(13,12,14) 118.1901 -DE/DX = 0.0 ! ! A27 A(1,14,12) 101.8503 -DE/DX = 0.0 ! ! A28 A(1,14,15) 100.5714 -DE/DX = 0.0 ! ! A29 A(1,14,16) 96.4465 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.0033 -DE/DX = 0.0 ! ! A31 A(12,14,16) 118.8774 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8146 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4785 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8354 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0767 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7628 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2347 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4514 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3804 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5167 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.2671 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.869 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.2339 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5165 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9716 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8687 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.3809 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.7671 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -35.8291 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4567 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.0818 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.4856 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2286 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -131.7602 -DE/DX = 0.0 ! ! D23 D(8,6,7,11) 80.224 -DE/DX = 0.0 ! ! D24 D(4,6,9,10) 66.3607 -DE/DX = 0.0 ! ! D25 D(4,6,9,11) -177.8872 -DE/DX = 0.0 ! ! D26 D(4,6,9,12) -54.9808 -DE/DX = 0.0 ! ! D27 D(8,6,9,10) -172.298 -DE/DX = 0.0 ! ! D28 D(8,6,9,11) -56.546 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 66.3604 -DE/DX = 0.0 ! ! D30 D(6,7,9,11) -122.2688 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2205 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4682 -DE/DX = 0.0 ! ! D33 D(7,9,12,13) -92.3627 -DE/DX = 0.0 ! ! D34 D(7,9,12,14) 67.326 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) 164.49 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -35.8212 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) 18.08 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) 177.7687 -DE/DX = 0.0 ! ! D39 D(9,12,14,1) -68.4644 -DE/DX = 0.0 ! ! D40 D(9,12,14,15) -177.7733 -DE/DX = 0.0 ! ! D41 D(9,12,14,16) 35.82 -DE/DX = 0.0 ! ! D42 D(13,12,14,1) 91.2255 -DE/DX = 0.0 ! ! D43 D(13,12,14,15) -18.0834 -DE/DX = 0.0 ! ! D44 D(13,12,14,16) -164.4902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RHF|3-21G|C6H10|PW1413|02-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch airtsoptberny||0,1|C,-0.4361891458,-0.0225730893,-1.319515463|H,-0.524 1701261,1.0423041616,-1.4304314561|H,-1.0673641133,-0.582544769,-1.987 2170124|C,0.7885624029,-0.5588859304,-0.9419682401|H,0.9443388704,-1.6 147853168,-1.0771322915|C,1.6075228471,0.1158976793,-0.0452704319|H,2. 5344480492,-0.3382804376,0.258538922|H,1.6413049535,1.1890415216,-0.08 0224296|C,0.5479789971,-0.0220642375,1.6691329836|H,0.6356184016,-1.08 69806456,1.7799003467|H,1.1794198155,0.5376442297,2.3367873496|C,-0.67 66447205,0.5144113196,1.2916066419|H,-0.8323600252,1.5703361367,1.4266 314052|C,-1.4957226051,-0.1604129567,0.3950290541|H,-2.4226020098,0.29 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-0.00000759,-0.00000573,-0.00001369,0.00001978,0.00000321,0.00001111,0 .00001652,0.00000185,-0.00000388,-0.00001638,-0.00000843,0.00000604,-0 .00000979,-0.00001673,0.00000283,0.00000862,0.00001525,-0.00000791,-0. 00001077,0.00003982,-0.00000582,-0.00001031,-0.00000560,0.00000099,0.0 0000209,0.00001458,-0.00002179,-0.00001644,-0.00000254,0.00000129,0.00 000092,-0.00001094,-0.00000352,-0.00000009|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 13:55:22 2016.