Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.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; ------------------------------ ChairTS - Hessian optimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33558 -0.31622 -0.64819 H -1.87396 0.30085 0.04932 C -1.66676 -1.66321 -0.71314 H -2.43514 -2.07937 -0.09208 H -1.1628 -2.32544 -1.39194 C -0.35231 0.2854 -1.42248 H 0.21553 -0.2821 -2.13576 H -0.13443 1.33132 -1.33363 C 1.57156 -1.03272 -1.49838 H 2.13142 -1.59114 -2.22767 C 1.91221 0.29861 -1.2989 H 2.70522 0.76061 -1.85299 H 1.38636 0.90389 -0.58447 C 0.5576 -1.69115 -0.81526 H -0.03409 -1.18259 -0.07732 H 0.33423 -2.7221 -1.00645 Add virtual bond connecting atoms C9 and H7 Dist= 3.17D+00. Add virtual bond connecting atoms H13 and H8 Dist= 3.30D+00. Add virtual bond connecting atoms H15 and C1 Dist= 3.15D+00. Add virtual bond connecting atoms H16 and H5 Dist= 3.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.6644 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0721 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.5959 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0721 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.6759 calculate D2E/DX2 analytically ! ! R11 R(8,13) 1.7484 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0757 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0721 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0721 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8661 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8662 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 117.8746 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 124.2674 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 72.3991 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 82.1302 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.3582 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 121.0513 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.5901 calculate D2E/DX2 analytically ! ! A10 A(3,5,16) 116.1533 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.0514 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.3582 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.59 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 114.3263 calculate D2E/DX2 analytically ! ! A15 A(6,8,13) 88.4971 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 113.3151 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 79.8463 calculate D2E/DX2 analytically ! ! A18 A(7,9,14) 78.9682 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.8661 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 117.8662 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 124.2674 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.3582 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.0513 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.5901 calculate D2E/DX2 analytically ! ! A25 A(8,13,11) 106.1801 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 121.0514 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 121.3582 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 117.59 calculate D2E/DX2 analytically ! ! A29 A(1,15,14) 116.2086 calculate D2E/DX2 analytically ! ! A30 A(5,16,14) 89.9719 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.1488 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9268 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.9718 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.2502 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) 112.9237 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) -67.2983 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -179.9267 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -0.1485 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 0.2504 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -179.9714 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,7) 62.6338 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,8) -117.588 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,14) -172.5974 calculate D2E/DX2 analytically ! ! D14 D(3,1,15,14) 74.6385 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,14) -55.1664 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,16) 73.2775 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,16) -106.9363 calculate D2E/DX2 analytically ! ! D18 D(3,5,16,14) -47.3862 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,9) -86.6477 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,9) 93.566 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,13) 109.4841 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,13) -70.7303 calculate D2E/DX2 analytically ! ! D23 D(6,7,9,10) -179.6314 calculate D2E/DX2 analytically ! ! D24 D(6,7,9,11) -63.5351 calculate D2E/DX2 analytically ! ! D25 D(6,7,9,14) 64.6132 calculate D2E/DX2 analytically ! ! D26 D(6,8,13,11) 58.7411 calculate D2E/DX2 analytically ! ! D27 D(7,9,11,12) -110.9597 calculate D2E/DX2 analytically ! ! D28 D(7,9,11,13) 68.8183 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 0.1488 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 179.9268 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) 179.9718 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) -0.2502 calculate D2E/DX2 analytically ! ! D33 D(7,9,14,15) -69.2524 calculate D2E/DX2 analytically ! ! D34 D(7,9,14,16) 110.5258 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) -179.9267 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) -0.1485 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,15) 0.2504 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,16) -179.9714 calculate D2E/DX2 analytically ! ! D39 D(9,11,13,8) -77.0576 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,8) 102.7285 calculate D2E/DX2 analytically ! ! D41 D(9,14,15,1) 84.5967 calculate D2E/DX2 analytically ! ! D42 D(16,14,15,1) -95.1896 calculate D2E/DX2 analytically ! ! D43 D(9,14,16,5) -121.6835 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,5) 58.1021 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 -1.335583 -0.316218 -0.648195 2 1 0 -1.873956 0.300853 0.049321 3 6 0 -1.666759 -1.663208 -0.713141 4 1 0 -2.435136 -2.079368 -0.092075 5 1 0 -1.162802 -2.325437 -1.391943 6 6 0 -0.352313 0.285405 -1.422476 7 1 0 0.215535 -0.282104 -2.135759 8 1 0 -0.134433 1.331325 -1.333634 9 6 0 1.571558 -1.032724 -1.498375 10 1 0 2.131420 -1.591138 -2.227675 11 6 0 1.912210 0.298609 -1.298903 12 1 0 2.705215 0.760613 -1.852986 13 1 0 1.386359 0.903886 -0.584471 14 6 0 0.557605 -1.691152 -0.815257 15 1 0 -0.034093 -1.182593 -0.077319 16 1 0 0.334228 -2.722104 -1.006448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075709 0.000000 3 C 1.388625 2.117030 0.000000 4 H 2.151043 2.449565 1.072060 0.000000 5 H 2.149413 3.079023 1.073915 1.835495 0.000000 6 C 1.388625 2.117031 2.455202 3.420565 2.733920 7 H 2.149413 3.079024 2.733920 3.799060 2.574545 8 H 2.151043 2.449567 3.420565 4.297386 3.799059 9 C 3.112500 4.005666 3.391283 4.373413 3.026410 10 H 4.017498 4.980701 4.089642 5.064838 3.477002 11 C 3.368915 4.019051 4.123211 5.100061 4.043510 12 H 4.351912 4.979856 5.127213 6.131028 4.969690 13 H 2.983568 3.375647 3.990997 4.872995 4.192703 14 C 2.345744 3.260072 2.226882 3.103256 1.922156 15 H 1.664446 2.366802 1.816827 2.563090 2.075647 16 H 2.950407 3.889601 2.282814 2.986396 1.595947 6 7 8 9 10 6 C 0.000000 7 H 1.073914 0.000000 8 H 1.072060 1.835493 0.000000 9 C 2.333346 1.675854 2.919977 0.000000 10 H 3.215384 2.322205 3.804496 1.075709 0.000000 11 C 2.267931 1.978955 2.292696 1.388625 2.117030 12 H 3.124043 2.713988 2.942624 2.151043 2.449565 13 H 2.026759 2.276818 1.748358 2.149413 3.079023 14 C 2.259080 1.961161 3.143723 1.388625 2.117031 15 H 2.016365 2.260613 2.812148 2.149413 3.079024 16 H 3.112800 2.691287 4.093529 2.151043 2.449567 11 12 13 14 15 11 C 0.000000 12 H 1.072060 0.000000 13 H 1.073915 1.835495 0.000000 14 C 2.455202 3.420565 2.733920 0.000000 15 H 2.733920 3.799060 2.574545 1.073914 0.000000 16 H 3.420565 4.297386 3.799059 1.072060 1.835493 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 -1.334860 -0.788065 -0.104336 2 1 0 -1.815187 -1.546449 -0.697034 3 6 0 -2.019036 0.401973 0.105410 4 1 0 -2.995758 0.563899 -0.305815 5 1 0 -1.588079 1.193073 0.689987 6 6 0 -0.069588 -1.061561 0.398224 7 1 0 0.456126 -0.341602 0.997035 8 1 0 0.416399 -1.997749 0.206697 9 6 0 1.352574 0.766588 0.115684 10 1 0 1.877167 1.475731 0.731370 11 6 0 2.010283 -0.407618 -0.226280 12 1 0 3.007911 -0.607032 0.111784 13 1 0 1.534302 -1.151281 -0.837591 14 6 0 0.063110 1.086602 -0.288236 15 1 0 -0.507520 0.415570 -0.902556 16 1 0 -0.400261 2.008332 0.003336 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1639551 2.8117095 2.1566307 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 232.2310893952 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= 8.33D-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=4724276. 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) = -231.294168329 A.U. after 18 cycles NFock= 18 Conv=0.58D-08 -V/T= 1.9973 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=4700528. 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= 8.10D-02 1.27D-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= 6.01D-03 2.87D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-04 2.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-09 8.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-11 5.48D-07. 38 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-13 3.73D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 309 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 -- -11.18693 -11.18210 -11.16752 -11.16684 -11.15170 Alpha occ. eigenvalues -- -11.14676 -1.13898 -1.05471 -0.94622 -0.89898 Alpha occ. eigenvalues -- -0.78821 -0.75267 -0.68382 -0.67342 -0.60530 Alpha occ. eigenvalues -- -0.58903 -0.56585 -0.55794 -0.50328 -0.50022 Alpha occ. eigenvalues -- -0.39091 -0.31811 -0.21383 Alpha virt. eigenvalues -- 0.02406 0.18719 0.22861 0.27197 0.28607 Alpha virt. eigenvalues -- 0.32320 0.33165 0.35906 0.37317 0.39502 Alpha virt. eigenvalues -- 0.40166 0.40947 0.44731 0.53148 0.56148 Alpha virt. eigenvalues -- 0.60346 0.61808 0.86394 0.88285 0.96052 Alpha virt. eigenvalues -- 0.98014 1.00546 1.01925 1.05402 1.06315 Alpha virt. eigenvalues -- 1.06578 1.07383 1.11977 1.16844 1.21436 Alpha virt. eigenvalues -- 1.22187 1.29371 1.31089 1.33111 1.34015 Alpha virt. eigenvalues -- 1.35802 1.36550 1.39363 1.40019 1.41759 Alpha virt. eigenvalues -- 1.45731 1.57433 1.62596 1.74074 1.75591 Alpha virt. eigenvalues -- 1.76233 1.93094 1.99499 2.03010 2.22777 Alpha virt. eigenvalues -- 2.38018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.583845 0.398806 0.426705 -0.050443 -0.049005 0.435282 2 H 0.398806 0.426724 -0.035634 -0.001223 0.001478 -0.031925 3 C 0.426705 -0.035634 5.451633 0.388401 0.409876 -0.108966 4 H -0.050443 -0.001223 0.388401 0.446241 -0.019968 0.002361 5 H -0.049005 0.001478 0.409876 -0.019968 0.450109 0.004886 6 C 0.435282 -0.031925 -0.108966 0.002361 0.004886 5.770390 7 H -0.064528 0.001858 0.004152 0.000069 0.000542 0.436278 8 H -0.049540 -0.000818 0.002911 -0.000005 -0.000054 0.376561 9 C 0.003031 -0.000069 0.002269 -0.000004 0.000162 -0.135262 10 H -0.000092 0.000001 -0.000117 0.000000 0.000003 0.003187 11 C 0.000026 -0.000113 -0.000901 -0.000002 -0.000016 -0.016163 12 H 0.000036 0.000000 -0.000004 0.000000 0.000001 0.003822 13 H -0.001203 0.000085 0.000001 0.000002 -0.000008 -0.027516 14 C -0.137391 0.002655 -0.048637 0.004246 -0.039844 -0.256444 15 H -0.089176 0.002482 -0.070087 0.001484 -0.008109 -0.016483 16 H 0.007268 -0.000105 -0.025328 -0.000099 -0.005858 0.007559 7 8 9 10 11 12 1 C -0.064528 -0.049540 0.003031 -0.000092 0.000026 0.000036 2 H 0.001858 -0.000818 -0.000069 0.000001 -0.000113 0.000000 3 C 0.004152 0.002911 0.002269 -0.000117 -0.000901 -0.000004 4 H 0.000069 -0.000005 -0.000004 0.000000 -0.000002 0.000000 5 H 0.000542 -0.000054 0.000162 0.000003 -0.000016 0.000001 6 C 0.436278 0.376561 -0.135262 0.003187 -0.016163 0.003822 7 H 0.462491 -0.013009 -0.083345 0.002119 -0.062425 0.000571 8 H -0.013009 0.487453 0.006136 -0.000121 -0.017712 -0.000144 9 C -0.083345 0.006136 5.554194 0.396488 0.420528 -0.050954 10 H 0.002119 -0.000121 0.396488 0.431327 -0.036148 -0.001024 11 C -0.062425 -0.017712 0.420528 -0.036148 5.401947 0.388892 12 H 0.000571 -0.000144 -0.050954 -0.001024 0.388892 0.453347 13 H -0.001451 -0.006929 -0.050508 0.001570 0.407108 -0.019819 14 C -0.017344 0.006848 0.457888 -0.033369 -0.104214 0.002453 15 H 0.001636 -0.000058 -0.060366 0.001909 0.003525 0.000048 16 H -0.000457 -0.000159 -0.049503 -0.000373 0.002692 -0.000005 13 14 15 16 1 C -0.001203 -0.137391 -0.089176 0.007268 2 H 0.000085 0.002655 0.002482 -0.000105 3 C 0.000001 -0.048637 -0.070087 -0.025328 4 H 0.000002 0.004246 0.001484 -0.000099 5 H -0.000008 -0.039844 -0.008109 -0.005858 6 C -0.027516 -0.256444 -0.016483 0.007559 7 H -0.001451 -0.017344 0.001636 -0.000457 8 H -0.006929 0.006848 -0.000058 -0.000159 9 C -0.050508 0.457888 -0.060366 -0.049503 10 H 0.001570 -0.033369 0.001909 -0.000373 11 C 0.407108 -0.104214 0.003525 0.002692 12 H -0.019819 0.002453 0.000048 -0.000005 13 H 0.444802 0.003712 0.000805 -0.000029 14 C 0.003712 5.796086 0.443482 0.377469 15 H 0.000805 0.443482 0.458450 -0.015092 16 H -0.000029 0.377469 -0.015092 0.503634 Mulliken charges: 1 1 C -0.413621 2 H 0.235800 3 C -0.396274 4 H 0.228940 5 H 0.255803 6 C -0.447567 7 H 0.332843 8 H 0.208641 9 C -0.410685 10 H 0.234641 11 C -0.387025 12 H 0.222782 13 H 0.249379 14 C -0.457595 15 H 0.345552 16 H 0.198386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.177822 3 C 0.088469 6 C 0.093918 9 C -0.176044 11 C 0.085136 14 C 0.086343 APT charges: 1 1 C -0.682309 2 H 0.564492 3 C -0.955425 4 H 0.675282 5 H 0.277733 6 C -0.706978 7 H 0.375241 8 H 0.421775 9 C -0.673446 10 H 0.563448 11 C -0.932692 12 H 0.668915 13 H 0.282321 14 C -0.686576 15 H 0.396115 16 H 0.412104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117817 3 C -0.002410 6 C 0.090039 9 C -0.109998 11 C 0.018543 14 C 0.121643 Electronic spatial extent (au): = 611.1858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1008 Y= -0.0577 Z= 0.0313 Tot= 0.1203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7167 YY= -39.1782 ZZ= -42.7351 XY= -3.5248 XZ= 4.2186 YZ= 4.2349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8266 YY= 0.3652 ZZ= -3.1918 XY= -3.5248 XZ= 4.2186 YZ= 4.2349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3461 YYY= -0.7878 ZZZ= 0.0865 XYY= -0.2700 XXY= 0.2470 XXZ= -0.7145 XZZ= -0.1368 YZZ= 0.0241 YYZ= 0.1919 XYZ= 0.2100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.4562 YYYY= -231.6675 ZZZZ= -74.8888 XXXY= -14.8280 XXXZ= 27.2233 YYYX= -8.9340 YYYZ= 15.6430 ZZZX= 6.6939 ZZZY= 7.0467 XXYY= -125.0891 XXZZ= -110.8464 YYZZ= -53.9274 XXYZ= 7.0374 YYXZ= 5.2608 ZZXY= -1.2226 N-N= 2.322310893952D+02 E-N=-1.002604662216D+03 KE= 2.319208376103D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 141.431 -4.698 64.155 -4.638 3.193 31.972 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 -0.044890302 0.035486693 -0.019090442 2 1 0.000343674 -0.000227612 0.000731393 3 6 -0.032631653 0.023167511 -0.031128192 4 1 0.006403309 -0.001667484 0.009278844 5 1 -0.041628194 0.009664626 -0.013215275 6 6 -0.065420539 0.069762080 -0.040656414 7 1 -0.065977858 0.044018848 -0.013100518 8 1 -0.033432483 0.008778930 -0.020744214 9 6 0.038648077 -0.038403318 0.025111009 10 1 -0.000617947 -0.000026928 -0.001814123 11 6 0.008686496 -0.017373000 0.025765404 12 1 -0.005797262 0.002675645 -0.008410811 13 1 0.031898026 -0.009626179 0.015317523 14 6 0.093449373 -0.070908680 0.039725114 15 1 0.074517008 -0.046146488 0.014638518 16 1 0.036450276 -0.009174646 0.017592184 ------------------------------------------------------------------- Cartesian Forces: Max 0.093449373 RMS 0.034846651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118795732 RMS 0.022014456 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 --- -0.13614 -0.01326 0.00670 0.00966 0.01678 Eigenvalues --- 0.01728 0.01843 0.01999 0.02151 0.02210 Eigenvalues --- 0.02520 0.02810 0.03219 0.03447 0.04378 Eigenvalues --- 0.04512 0.05065 0.08590 0.08828 0.09110 Eigenvalues --- 0.09976 0.10509 0.11951 0.12324 0.13869 Eigenvalues --- 0.14943 0.15071 0.21496 0.25805 0.30280 Eigenvalues --- 0.31002 0.35743 0.37669 0.38255 0.39163 Eigenvalues --- 0.39353 0.39801 0.40234 0.40241 0.42254 Eigenvalues --- 0.47645 0.51679 Eigenvectors required to have negative eigenvalues: R3 R14 D6 D28 R13 1 0.26798 -0.26016 0.20960 0.20272 0.20035 R2 D39 D5 A27 D22 1 -0.18973 -0.17878 0.17124 0.16874 -0.16863 RFO step: Lambda0=1.011495873D-03 Lambda=-1.43687278D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.04143499 RMS(Int)= 0.00112489 Iteration 2 RMS(Cart)= 0.00128849 RMS(Int)= 0.00053980 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00053980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 0.00017 0.00000 -0.00053 -0.00053 2.03226 R2 2.62412 -0.00400 0.00000 -0.00073 -0.00120 2.62293 R3 2.62412 -0.01034 0.00000 -0.02052 -0.02085 2.60327 R4 3.14535 0.11880 0.00000 0.15548 0.15585 3.30120 R5 2.02590 0.00143 0.00000 0.00195 0.00195 2.02785 R6 2.02940 0.01197 0.00000 -0.00586 -0.00633 2.02308 R7 3.01590 0.07278 0.00000 0.09393 0.09379 3.10970 R8 2.02940 0.00350 0.00000 -0.01141 -0.01116 2.01824 R9 2.02590 -0.01281 0.00000 -0.00648 -0.00626 2.01964 R10 3.16690 0.10774 0.00000 0.13012 0.13019 3.29710 R11 3.30392 0.05816 0.00000 0.08223 0.08204 3.38596 R12 2.03280 0.00092 0.00000 0.00010 0.00010 2.03290 R13 2.62412 -0.00131 0.00000 -0.00595 -0.00618 2.61794 R14 2.62412 -0.01909 0.00000 -0.00973 -0.00940 2.61473 R15 2.02590 0.00121 0.00000 0.00126 0.00126 2.02716 R16 2.02940 0.00680 0.00000 -0.00677 -0.00715 2.02225 R17 2.02940 0.00456 0.00000 -0.01222 -0.01164 2.01776 R18 2.02590 -0.00854 0.00000 -0.00713 -0.00664 2.01926 A1 2.05715 -0.00226 0.00000 0.00606 0.00550 2.06265 A2 2.05715 -0.01091 0.00000 0.00698 0.00782 2.06498 A3 2.05730 0.00144 0.00000 -0.07200 -0.07205 1.98525 A4 2.16888 0.01318 0.00000 -0.01306 -0.01335 2.15553 A5 1.26360 -0.00685 0.00000 -0.01290 -0.01190 1.25170 A6 1.43344 0.01455 0.00000 0.06257 0.06286 1.49630 A7 2.11810 -0.00737 0.00000 -0.01030 -0.01005 2.10805 A8 2.11274 0.01213 0.00000 0.02791 0.02729 2.14004 A9 2.05233 -0.00471 0.00000 -0.01755 -0.01731 2.03503 A10 2.02726 0.00694 0.00000 -0.04741 -0.04747 1.97979 A11 2.11274 -0.01802 0.00000 -0.01697 -0.01711 2.09564 A12 2.11810 0.01705 0.00000 -0.00520 -0.00564 2.11246 A13 2.05233 0.00103 0.00000 0.02230 0.02214 2.07447 A14 1.99537 0.00906 0.00000 -0.04149 -0.04133 1.95404 A15 1.54457 -0.00546 0.00000 0.00053 0.00134 1.54591 A16 1.97772 0.00259 0.00000 -0.06871 -0.06890 1.90882 A17 1.39358 -0.01920 0.00000 -0.01299 -0.01266 1.38092 A18 1.37825 0.02119 0.00000 0.06675 0.06724 1.44549 A19 2.05715 0.00195 0.00000 0.00297 0.00228 2.05943 A20 2.05715 -0.00874 0.00000 0.00079 0.00135 2.05850 A21 2.16888 0.00678 0.00000 -0.00374 -0.00363 2.16525 A22 2.11810 -0.00796 0.00000 -0.00748 -0.00730 2.11081 A23 2.11274 0.01433 0.00000 0.01913 0.01875 2.13149 A24 2.05233 -0.00640 0.00000 -0.01166 -0.01147 2.04086 A25 1.85319 0.00959 0.00000 -0.04192 -0.04200 1.81119 A26 2.11274 -0.01881 0.00000 -0.01883 -0.01861 2.09414 A27 2.11810 0.02498 0.00000 -0.01628 -0.01736 2.10074 A28 2.05233 -0.00625 0.00000 0.03493 0.03451 2.08684 A29 2.02822 0.00659 0.00000 -0.04974 -0.04898 1.97924 A30 1.57031 0.00068 0.00000 -0.00507 -0.00331 1.56699 D1 0.00260 -0.00214 0.00000 0.00187 0.00200 0.00460 D2 3.14032 0.01177 0.00000 0.01885 0.01893 -3.12394 D3 3.14110 0.00229 0.00000 -0.00403 -0.00393 3.13717 D4 -0.00437 0.01620 0.00000 0.01295 0.01299 0.00863 D5 1.97089 -0.00325 0.00000 -0.08647 -0.08648 1.88441 D6 -1.17458 0.01066 0.00000 -0.06949 -0.06956 -1.24413 D7 -3.14031 -0.00629 0.00000 -0.02769 -0.02727 3.11561 D8 -0.00259 0.01236 0.00000 0.01470 0.01473 0.01214 D9 0.00437 -0.01074 0.00000 -0.02179 -0.02132 -0.01695 D10 -3.14109 0.00791 0.00000 0.02060 0.02067 -3.12042 D11 1.09317 -0.01425 0.00000 0.02059 0.01988 1.11304 D12 -2.05230 0.00440 0.00000 0.06298 0.06187 -1.99042 D13 -3.01239 -0.00822 0.00000 -0.02644 -0.02514 -3.03753 D14 1.30269 -0.00246 0.00000 -0.03645 -0.03719 1.26550 D15 -0.96284 -0.01283 0.00000 0.00575 0.00451 -0.95833 D16 1.27893 0.00357 0.00000 0.05279 0.05312 1.33205 D17 -1.86639 0.01697 0.00000 0.06916 0.06939 -1.79700 D18 -0.82705 0.00265 0.00000 0.01633 0.01689 -0.81016 D19 -1.51229 0.01914 0.00000 0.03885 0.03937 -1.47292 D20 1.63303 0.00113 0.00000 -0.00193 -0.00166 1.63137 D21 1.91086 -0.01329 0.00000 -0.07765 -0.07831 1.83255 D22 -1.23448 0.00470 0.00000 -0.03676 -0.03689 -1.27137 D23 -3.13516 0.00975 0.00000 0.02270 0.02150 -3.11366 D24 -1.10890 0.00436 0.00000 0.02004 0.02066 -1.08823 D25 1.12771 0.01113 0.00000 -0.00441 -0.00288 1.12484 D26 1.02523 -0.00472 0.00000 -0.01206 -0.01263 1.01260 D27 -1.93661 0.00472 0.00000 0.06937 0.06950 -1.86711 D28 1.20111 -0.00442 0.00000 0.06446 0.06466 1.26577 D29 0.00260 -0.00188 0.00000 -0.01478 -0.01483 -0.01224 D30 3.14032 -0.01103 0.00000 -0.01969 -0.01967 3.12064 D31 3.14110 -0.00427 0.00000 -0.00819 -0.00834 3.13276 D32 -0.00437 -0.01341 0.00000 -0.01310 -0.01318 -0.01755 D33 -1.20868 0.02127 0.00000 -0.01327 -0.01299 -1.22167 D34 1.92904 -0.00211 0.00000 -0.06887 -0.06760 1.86144 D35 -3.14031 0.00785 0.00000 0.03165 0.03103 -3.10928 D36 -0.00259 -0.01553 0.00000 -0.02395 -0.02358 -0.02617 D37 0.00437 0.01021 0.00000 0.02506 0.02455 0.02892 D38 -3.14109 -0.01317 0.00000 -0.03055 -0.03007 3.11202 D39 -1.34491 -0.01143 0.00000 -0.04990 -0.05007 -1.39498 D40 1.79295 -0.02024 0.00000 -0.05463 -0.05472 1.73823 D41 1.47649 -0.01681 0.00000 -0.04887 -0.04936 1.42713 D42 -1.66137 0.00565 0.00000 0.00481 0.00493 -1.65644 D43 -2.12378 0.02249 0.00000 0.10409 0.10452 -2.01926 D44 1.01407 -0.00014 0.00000 0.05023 0.05002 1.06409 Item Value Threshold Converged? Maximum Force 0.118796 0.000450 NO RMS Force 0.022014 0.000300 NO Maximum Displacement 0.121193 0.001800 NO RMS Displacement 0.042098 0.001200 NO Predicted change in Energy=-5.338039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319807 -0.292509 -0.670368 2 1 0 -1.833456 0.307786 0.059257 3 6 0 -1.638716 -1.640921 -0.751640 4 1 0 -2.380935 -2.069601 -0.105987 5 1 0 -1.160457 -2.306485 -1.440410 6 6 0 -0.373916 0.314509 -1.466969 7 1 0 0.169967 -0.260030 -2.184419 8 1 0 -0.145780 1.352890 -1.357693 9 6 0 1.553097 -1.051118 -1.473586 10 1 0 2.084707 -1.593236 -2.235668 11 6 0 1.881508 0.279753 -1.273237 12 1 0 2.650850 0.751344 -1.853289 13 1 0 1.382052 0.885951 -0.546433 14 6 0 0.580710 -1.725727 -0.756743 15 1 0 0.012682 -1.211371 -0.013186 16 1 0 0.356549 -2.746590 -0.978963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075427 0.000000 3 C 1.387993 2.119655 0.000000 4 H 2.145362 2.445201 1.073091 0.000000 5 H 2.162049 3.088097 1.070566 1.823833 0.000000 6 C 1.377590 2.111793 2.436210 3.400644 2.736596 7 H 2.124343 3.061079 2.689061 3.755201 2.551774 8 H 2.134968 2.438901 3.399862 4.275059 3.798346 9 C 3.078022 3.957900 3.325168 4.287685 2.990053 10 H 3.966455 4.922658 4.008552 4.970355 3.416467 11 C 3.307469 3.946807 4.043888 5.005033 3.996263 12 H 4.272592 4.895261 5.033581 6.027409 4.903758 13 H 2.950283 3.322744 3.943632 4.805138 4.177941 14 C 2.381919 3.260250 2.221052 3.051734 1.958658 15 H 1.746918 2.391926 1.859286 2.544519 2.147673 16 H 2.987962 3.899133 2.292436 2.951986 1.645580 6 7 8 9 10 6 C 0.000000 7 H 1.068007 0.000000 8 H 1.068748 1.839751 0.000000 9 C 2.361855 1.744750 2.945992 0.000000 10 H 3.205497 2.333729 3.798100 1.075764 0.000000 11 C 2.263996 2.012708 2.295354 1.385356 2.115573 12 H 3.080467 2.699501 2.903207 2.144320 2.442086 13 H 2.063336 2.337825 1.791771 2.154323 3.081170 14 C 2.361841 2.086920 3.219752 1.383653 2.113475 15 H 2.142721 2.375719 2.899697 2.128691 3.062439 16 H 3.184659 2.769642 4.147470 2.133308 2.428181 11 12 13 14 15 11 C 0.000000 12 H 1.072728 0.000000 13 H 1.070129 1.826428 0.000000 14 C 2.445565 3.409365 2.739934 0.000000 15 H 2.702533 3.768044 2.560915 1.067752 0.000000 16 H 3.401595 4.273617 3.799223 1.068547 1.846041 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 -1.312593 -0.792521 -0.124921 2 1 0 -1.781128 -1.504582 -0.780655 3 6 0 -1.975772 0.400071 0.128932 4 1 0 -2.931769 0.602052 -0.314687 5 1 0 -1.567768 1.164766 0.757331 6 6 0 -0.082748 -1.107452 0.409918 7 1 0 0.418664 -0.410858 1.045513 8 1 0 0.401444 -2.030158 0.172440 9 6 0 1.329233 0.765660 0.134018 10 1 0 1.838175 1.426867 0.813027 11 6 0 1.970229 -0.405253 -0.236520 12 1 0 2.949380 -0.639057 0.134080 13 1 0 1.517238 -1.118816 -0.892877 14 6 0 0.072903 1.135924 -0.312114 15 1 0 -0.473869 0.490162 -0.963365 16 1 0 -0.377875 2.041059 0.033315 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8035472 2.8991982 2.1941880 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 232.1148956765 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= 8.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010329 0.001150 0.001821 Ang= -1.21 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=4724216. 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) = -231.347461719 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.9979 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 -0.037607271 0.030912174 -0.022614175 2 1 0.000599228 -0.001053409 0.001569664 3 6 -0.024250589 0.018786382 -0.025328230 4 1 0.007366784 -0.002005927 0.008964847 5 1 -0.036820849 0.011227691 -0.017457782 6 6 -0.051521070 0.054734822 -0.032662657 7 1 -0.054059779 0.036487761 -0.018187205 8 1 -0.027643466 0.009749265 -0.020752992 9 6 0.032059117 -0.032875288 0.026268753 10 1 -0.000864043 0.000700126 -0.002100565 11 6 0.006026770 -0.014767539 0.020661666 12 1 -0.006094976 0.002676214 -0.007681005 13 1 0.028070384 -0.009710033 0.017256373 14 6 0.073497239 -0.054485679 0.031179240 15 1 0.060805868 -0.039489595 0.021268318 16 1 0.030436655 -0.010886967 0.019615751 ------------------------------------------------------------------- Cartesian Forces: Max 0.073497239 RMS 0.028952210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098251141 RMS 0.018261214 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 --- -0.13588 -0.00714 0.00647 0.00965 0.01685 Eigenvalues --- 0.01729 0.01843 0.01997 0.02151 0.02209 Eigenvalues --- 0.02520 0.02814 0.03217 0.03447 0.04371 Eigenvalues --- 0.04522 0.05062 0.08581 0.08818 0.09101 Eigenvalues --- 0.09967 0.10498 0.11943 0.12312 0.13779 Eigenvalues --- 0.14915 0.15051 0.21182 0.25778 0.30261 Eigenvalues --- 0.31001 0.35736 0.37671 0.38249 0.39163 Eigenvalues --- 0.39352 0.39766 0.40230 0.40240 0.42271 Eigenvalues --- 0.47634 0.51695 Eigenvectors required to have negative eigenvalues: R3 R14 D6 D28 R13 1 0.27003 -0.26359 0.21233 0.20626 0.20017 R2 D39 D5 D22 A27 1 -0.18869 -0.18357 0.17214 -0.16742 0.16708 RFO step: Lambda0=5.179875660D-04 Lambda=-1.16239005D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.04217218 RMS(Int)= 0.00107664 Iteration 2 RMS(Cart)= 0.00127557 RMS(Int)= 0.00048434 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00048434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00019 0.00000 -0.00043 -0.00043 2.03183 R2 2.62293 -0.00336 0.00000 -0.00320 -0.00357 2.61936 R3 2.60327 -0.00664 0.00000 -0.01380 -0.01404 2.58923 R4 3.30120 0.09825 0.00000 0.15306 0.15334 3.45453 R5 2.02785 0.00110 0.00000 0.00181 0.00181 2.02965 R6 2.02308 0.00891 0.00000 -0.00695 -0.00730 2.01577 R7 3.10970 0.06225 0.00000 0.09607 0.09595 3.20565 R8 2.01824 0.00234 0.00000 -0.00873 -0.00850 2.00974 R9 2.01964 -0.00946 0.00000 -0.00423 -0.00404 2.01560 R10 3.29710 0.08924 0.00000 0.12992 0.13000 3.42710 R11 3.38596 0.05041 0.00000 0.08619 0.08604 3.47200 R12 2.03290 0.00071 0.00000 -0.00002 -0.00002 2.03288 R13 2.61794 -0.00131 0.00000 -0.00604 -0.00623 2.61171 R14 2.61473 -0.01365 0.00000 -0.00683 -0.00659 2.60813 R15 2.02716 0.00096 0.00000 0.00126 0.00126 2.02843 R16 2.02225 0.00515 0.00000 -0.00693 -0.00723 2.01502 R17 2.01776 0.00328 0.00000 -0.00938 -0.00898 2.00878 R18 2.01926 -0.00627 0.00000 -0.00436 -0.00397 2.01529 A1 2.06265 -0.00196 0.00000 0.00412 0.00363 2.06628 A2 2.06498 -0.00761 0.00000 0.00893 0.00961 2.07459 A3 1.98525 -0.00077 0.00000 -0.07086 -0.07087 1.91438 A4 2.15553 0.00959 0.00000 -0.01314 -0.01339 2.14214 A5 1.25170 -0.00605 0.00000 -0.01347 -0.01252 1.23918 A6 1.49630 0.01255 0.00000 0.06070 0.06083 1.55713 A7 2.10805 -0.00638 0.00000 -0.00997 -0.00966 2.09839 A8 2.14004 0.01090 0.00000 0.02707 0.02642 2.16645 A9 2.03503 -0.00463 0.00000 -0.01720 -0.01689 2.01814 A10 1.97979 0.00396 0.00000 -0.05265 -0.05253 1.92726 A11 2.09564 -0.01460 0.00000 -0.01620 -0.01613 2.07951 A12 2.11246 0.01302 0.00000 -0.00629 -0.00653 2.10593 A13 2.07447 0.00109 0.00000 0.02143 0.02114 2.09562 A14 1.95404 0.00645 0.00000 -0.04431 -0.04404 1.91000 A15 1.54591 -0.00495 0.00000 -0.00257 -0.00177 1.54414 A16 1.90882 0.00026 0.00000 -0.06790 -0.06802 1.84080 A17 1.38092 -0.01546 0.00000 -0.01428 -0.01388 1.36705 A18 1.44549 0.01800 0.00000 0.06503 0.06535 1.51084 A19 2.05943 0.00106 0.00000 0.00190 0.00130 2.06073 A20 2.05850 -0.00597 0.00000 0.00399 0.00449 2.06299 A21 2.16525 0.00492 0.00000 -0.00592 -0.00585 2.15939 A22 2.11081 -0.00653 0.00000 -0.00705 -0.00682 2.10399 A23 2.13149 0.01205 0.00000 0.01897 0.01850 2.14999 A24 2.04086 -0.00557 0.00000 -0.01192 -0.01169 2.02917 A25 1.81119 0.00663 0.00000 -0.04665 -0.04661 1.76458 A26 2.09414 -0.01464 0.00000 -0.01661 -0.01626 2.07787 A27 2.10074 0.01812 0.00000 -0.01610 -0.01670 2.08404 A28 2.08684 -0.00442 0.00000 0.03062 0.03011 2.11695 A29 1.97924 0.00422 0.00000 -0.05081 -0.05010 1.92915 A30 1.56699 -0.00015 0.00000 -0.00442 -0.00291 1.56408 D1 0.00460 -0.00166 0.00000 0.00205 0.00216 0.00676 D2 -3.12394 0.00942 0.00000 0.01174 0.01174 -3.11221 D3 3.13717 0.00137 0.00000 -0.00910 -0.00901 3.12816 D4 0.00863 0.01246 0.00000 0.00058 0.00057 0.00919 D5 1.88441 -0.00497 0.00000 -0.08617 -0.08619 1.79822 D6 -1.24413 0.00612 0.00000 -0.07649 -0.07661 -1.32075 D7 3.11561 -0.00542 0.00000 -0.02302 -0.02270 3.09291 D8 0.01214 0.00981 0.00000 0.00935 0.00934 0.02148 D9 -0.01695 -0.00849 0.00000 -0.01183 -0.01145 -0.02840 D10 -3.12042 0.00675 0.00000 0.02054 0.02059 -3.09983 D11 1.11304 -0.01029 0.00000 0.02292 0.02235 1.13539 D12 -1.99042 0.00494 0.00000 0.05529 0.05439 -1.93604 D13 -3.03753 -0.00705 0.00000 -0.02339 -0.02227 -3.05980 D14 1.26550 -0.00297 0.00000 -0.03541 -0.03633 1.22917 D15 -0.95833 -0.00977 0.00000 0.00320 0.00204 -0.95629 D16 1.33205 0.00499 0.00000 0.06040 0.06070 1.39276 D17 -1.79700 0.01566 0.00000 0.06967 0.06985 -1.72715 D18 -0.81016 0.00200 0.00000 0.01272 0.01343 -0.79672 D19 -1.47292 0.01603 0.00000 0.03727 0.03778 -1.43515 D20 1.63137 0.00140 0.00000 0.00502 0.00533 1.63670 D21 1.83255 -0.01305 0.00000 -0.07699 -0.07752 1.75504 D22 -1.27137 0.00235 0.00000 -0.04421 -0.04437 -1.31574 D23 -3.11366 0.00775 0.00000 0.02138 0.02030 -3.09335 D24 -1.08823 0.00426 0.00000 0.02201 0.02281 -1.06542 D25 1.12484 0.00812 0.00000 -0.00171 -0.00031 1.12453 D26 1.01260 -0.00412 0.00000 -0.00987 -0.01057 1.00203 D27 -1.86711 0.00564 0.00000 0.07163 0.07170 -1.79541 D28 1.26577 -0.00169 0.00000 0.07083 0.07099 1.33676 D29 -0.01224 -0.00182 0.00000 -0.01253 -0.01257 -0.02480 D30 3.12064 -0.00914 0.00000 -0.01333 -0.01327 3.10737 D31 3.13276 -0.00351 0.00000 -0.00256 -0.00268 3.13007 D32 -0.01755 -0.01083 0.00000 -0.00336 -0.00339 -0.02094 D33 -1.22167 0.01552 0.00000 -0.01842 -0.01812 -1.23979 D34 1.86144 -0.00335 0.00000 -0.05907 -0.05801 1.80343 D35 -3.10928 0.00617 0.00000 0.02471 0.02425 -3.08503 D36 -0.02617 -0.01269 0.00000 -0.01593 -0.01564 -0.04181 D37 0.02892 0.00787 0.00000 0.01474 0.01435 0.04326 D38 3.11202 -0.01099 0.00000 -0.02590 -0.02554 3.08648 D39 -1.39498 -0.01084 0.00000 -0.05664 -0.05683 -1.45181 D40 1.73823 -0.01790 0.00000 -0.05740 -0.05750 1.68074 D41 1.42713 -0.01420 0.00000 -0.04385 -0.04433 1.38280 D42 -1.65644 0.00375 0.00000 -0.00197 -0.00205 -1.65849 D43 -2.01926 0.02090 0.00000 0.09784 0.09811 -1.92115 D44 1.06409 0.00177 0.00000 0.05579 0.05571 1.11980 Item Value Threshold Converged? Maximum Force 0.098251 0.000450 NO RMS Force 0.018261 0.000300 NO Maximum Displacement 0.121051 0.001800 NO RMS Displacement 0.042843 0.001200 NO Predicted change in Energy=-4.538419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302449 -0.269752 -0.693168 2 1 0 -1.790715 0.312177 0.067754 3 6 0 -1.606943 -1.618655 -0.788187 4 1 0 -2.319568 -2.060711 -0.117120 5 1 0 -1.158807 -2.285359 -1.489993 6 6 0 -0.390820 0.343497 -1.511826 7 1 0 0.127672 -0.237213 -2.236390 8 1 0 -0.153748 1.375662 -1.384986 9 6 0 1.533148 -1.069965 -1.448927 10 1 0 2.036882 -1.594350 -2.241720 11 6 0 1.847464 0.260621 -1.246850 12 1 0 2.590624 0.743710 -1.852258 13 1 0 1.376635 0.865483 -0.505594 14 6 0 0.599510 -1.758833 -0.701507 15 1 0 0.056222 -1.240433 0.050871 16 1 0 0.373948 -2.771236 -0.949433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075197 0.000000 3 C 1.386104 2.120028 0.000000 4 H 2.138667 2.438126 1.074047 0.000000 5 H 2.172150 3.094039 1.066701 1.811798 0.000000 6 C 1.370162 2.110867 2.419225 3.383118 2.738826 7 H 2.104243 3.048133 2.648502 3.715566 2.531213 8 H 2.122620 2.433334 3.381402 4.255223 3.797927 9 C 3.041730 3.906239 3.255428 4.195081 2.953894 10 H 3.911994 4.859939 3.923112 4.869298 3.354849 11 C 3.241884 3.868745 3.959164 4.901941 3.946999 12 H 4.186480 4.802999 4.932807 5.914851 4.833708 13 H 2.915722 3.266034 3.892626 4.730268 4.162369 14 C 2.415549 3.254846 2.212600 2.992265 1.997653 15 H 1.828060 2.412895 1.900839 2.519019 2.223158 16 H 3.022152 3.902291 2.297471 2.907338 1.696354 6 7 8 9 10 6 C 0.000000 7 H 1.063509 0.000000 8 H 1.066610 1.845387 0.000000 9 C 2.388197 1.813542 2.971666 0.000000 10 H 3.190883 2.342420 3.788644 1.075754 0.000000 11 C 2.255437 2.045657 2.295048 1.382060 2.113424 12 H 3.027387 2.678787 2.854695 2.137837 2.434098 13 H 2.099731 2.402395 1.837304 2.158781 3.082343 14 C 2.461130 2.212199 3.295391 1.380165 2.113137 15 H 2.269516 2.498623 2.991610 2.111815 3.050285 16 H 3.256182 2.852750 4.202968 2.118387 2.412554 11 12 13 14 15 11 C 0.000000 12 H 1.073396 0.000000 13 H 1.066302 1.817169 0.000000 14 C 2.435772 3.398747 2.743965 0.000000 15 H 2.673161 3.739240 2.547160 1.063002 0.000000 16 H 3.384061 4.252481 3.798435 1.066446 1.856049 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 -1.288927 -0.796306 -0.145962 2 1 0 -1.743643 -1.457221 -0.861834 3 6 0 -1.930331 0.396215 0.150313 4 1 0 -2.861878 0.641681 -0.324601 5 1 0 -1.549221 1.129167 0.825138 6 6 0 -0.092264 -1.153873 0.417497 7 1 0 0.383516 -0.483374 1.092120 8 1 0 0.391026 -2.062446 0.137171 9 6 0 1.304091 0.765426 0.152985 10 1 0 1.796009 1.374388 0.890840 11 6 0 1.927197 -0.401325 -0.247666 12 1 0 2.885062 -0.673629 0.152990 13 1 0 1.499331 -1.079971 -0.950068 14 6 0 0.080633 1.185066 -0.328582 15 1 0 -0.441571 0.568112 -1.018976 16 1 0 -0.361027 2.072073 0.065704 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4728789 2.9972758 2.2352099 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 232.1394380029 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= 8.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.011036 0.001136 0.001493 Ang= -1.28 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=4724216. 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) = -231.392796150 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.9983 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 -0.032837356 0.026250789 -0.024415239 2 1 0.000702323 -0.001418936 0.001807229 3 6 -0.016686297 0.014645787 -0.017755911 4 1 0.007640847 -0.002091852 0.008043412 5 1 -0.032265845 0.011771466 -0.020970505 6 6 -0.038337051 0.043983291 -0.023935478 7 1 -0.044223395 0.030457746 -0.022098424 8 1 -0.022912946 0.010623762 -0.021098575 9 6 0.027910275 -0.028230987 0.026957385 10 1 -0.000831836 0.001032436 -0.001951933 11 6 0.003142630 -0.012312944 0.014680735 12 1 -0.006221121 0.002609405 -0.006882591 13 1 0.024516723 -0.009475444 0.019293892 14 6 0.055626239 -0.041621238 0.021186930 15 1 0.049482501 -0.033985915 0.025815964 16 1 0.025294309 -0.012237366 0.021323108 ------------------------------------------------------------------- Cartesian Forces: Max 0.055626239 RMS 0.024146790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081075112 RMS 0.015158966 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 --- -0.13527 0.00059 0.00640 0.00962 0.01704 Eigenvalues --- 0.01735 0.01845 0.01995 0.02165 0.02207 Eigenvalues --- 0.02518 0.02820 0.03212 0.03441 0.04349 Eigenvalues --- 0.04546 0.05055 0.08554 0.08786 0.09068 Eigenvalues --- 0.09931 0.10459 0.11918 0.12284 0.13567 Eigenvalues --- 0.14849 0.14999 0.20635 0.25698 0.30209 Eigenvalues --- 0.30978 0.35717 0.37659 0.38228 0.39161 Eigenvalues --- 0.39349 0.39709 0.40224 0.40240 0.42281 Eigenvalues --- 0.47598 0.51703 Eigenvectors required to have negative eigenvalues: R3 R14 D6 D28 R13 1 -0.27147 0.26636 -0.21339 -0.21155 -0.19976 D39 R2 D5 D22 A12 1 0.18960 0.18783 -0.17155 0.16752 0.16401 RFO step: Lambda0=3.508712886D-04 Lambda=-9.61377643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.03289936 RMS(Int)= 0.00046775 Iteration 2 RMS(Cart)= 0.00062475 RMS(Int)= 0.00015826 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03183 0.00019 0.00000 0.00015 0.00015 2.03198 R2 2.61936 -0.00246 0.00000 -0.00435 -0.00433 2.61503 R3 2.58923 -0.00258 0.00000 -0.00898 -0.00904 2.58019 R4 3.45453 0.08108 0.00000 0.16881 0.16874 3.62327 R5 2.02965 0.00082 0.00000 0.00139 0.00139 2.03104 R6 2.01577 0.00738 0.00000 -0.00185 -0.00172 2.01406 R7 3.20565 0.05279 0.00000 0.12629 0.12643 3.33208 R8 2.00974 0.00242 0.00000 -0.00594 -0.00603 2.00371 R9 2.01560 -0.00682 0.00000 -0.00387 -0.00388 2.01172 R10 3.42710 0.07403 0.00000 0.15157 0.15143 3.57853 R11 3.47200 0.04341 0.00000 0.11350 0.11359 3.58559 R12 2.03288 0.00055 0.00000 0.00020 0.00020 2.03308 R13 2.61171 -0.00107 0.00000 -0.00895 -0.00894 2.60277 R14 2.60813 -0.00883 0.00000 -0.00345 -0.00338 2.60475 R15 2.02843 0.00075 0.00000 0.00117 0.00117 2.02959 R16 2.01502 0.00465 0.00000 -0.00111 -0.00110 2.01392 R17 2.00878 0.00307 0.00000 -0.00711 -0.00718 2.00161 R18 2.01529 -0.00433 0.00000 -0.00362 -0.00364 2.01165 A1 2.06628 -0.00184 0.00000 -0.00017 -0.00025 2.06603 A2 2.07459 -0.00549 0.00000 0.00505 0.00525 2.07984 A3 1.91438 -0.00210 0.00000 -0.03244 -0.03254 1.88183 A4 2.14214 0.00736 0.00000 -0.00497 -0.00510 2.13704 A5 1.23918 -0.00545 0.00000 -0.01485 -0.01463 1.22455 A6 1.55713 0.01101 0.00000 0.03696 0.03694 1.59407 A7 2.09839 -0.00535 0.00000 -0.01015 -0.01003 2.08836 A8 2.16645 0.00947 0.00000 0.02468 0.02444 2.19090 A9 2.01814 -0.00426 0.00000 -0.01460 -0.01449 2.00365 A10 1.92726 0.00170 0.00000 -0.03053 -0.03008 1.89719 A11 2.07951 -0.01203 0.00000 -0.01593 -0.01603 2.06347 A12 2.10593 0.01035 0.00000 0.00873 0.00881 2.11473 A13 2.09562 0.00096 0.00000 0.00609 0.00597 2.10159 A14 1.91000 0.00426 0.00000 -0.01235 -0.01220 1.89780 A15 1.54414 -0.00467 0.00000 -0.01385 -0.01377 1.53037 A16 1.84080 -0.00115 0.00000 -0.02339 -0.02350 1.81730 A17 1.36705 -0.01271 0.00000 -0.01827 -0.01821 1.34884 A18 1.51084 0.01541 0.00000 0.03874 0.03875 1.54959 A19 2.06073 0.00039 0.00000 0.00014 -0.00001 2.06071 A20 2.06299 -0.00413 0.00000 0.00127 0.00141 2.06441 A21 2.15939 0.00375 0.00000 -0.00141 -0.00140 2.15799 A22 2.10399 -0.00532 0.00000 -0.00737 -0.00731 2.09667 A23 2.14999 0.01007 0.00000 0.01700 0.01688 2.16687 A24 2.02917 -0.00479 0.00000 -0.00966 -0.00960 2.01957 A25 1.76458 0.00440 0.00000 -0.01284 -0.01259 1.75200 A26 2.07787 -0.01138 0.00000 -0.01192 -0.01175 2.06612 A27 2.08404 0.01356 0.00000 -0.00011 -0.00003 2.08402 A28 2.11695 -0.00343 0.00000 0.01053 0.01015 2.12711 A29 1.92915 0.00231 0.00000 -0.02263 -0.02227 1.90688 A30 1.56408 -0.00067 0.00000 -0.01093 -0.01064 1.55344 D1 0.00676 -0.00112 0.00000 -0.00227 -0.00220 0.00456 D2 -3.11221 0.00705 0.00000 0.00178 0.00178 -3.11043 D3 3.12816 0.00068 0.00000 -0.00763 -0.00756 3.12060 D4 0.00919 0.00884 0.00000 -0.00358 -0.00359 0.00561 D5 1.79822 -0.00573 0.00000 -0.04694 -0.04704 1.75118 D6 -1.32075 0.00244 0.00000 -0.04289 -0.04307 -1.36381 D7 3.09291 -0.00436 0.00000 -0.01277 -0.01264 3.08027 D8 0.02148 0.00756 0.00000 0.00517 0.00525 0.02673 D9 -0.02840 -0.00620 0.00000 -0.00733 -0.00717 -0.03557 D10 -3.09983 0.00571 0.00000 0.01061 0.01072 -3.08911 D11 1.13539 -0.00725 0.00000 0.00204 0.00198 1.13737 D12 -1.93604 0.00466 0.00000 0.01998 0.01987 -1.91616 D13 -3.05980 -0.00583 0.00000 -0.01801 -0.01772 -3.07752 D14 1.22917 -0.00300 0.00000 -0.02132 -0.02191 1.20726 D15 -0.95629 -0.00768 0.00000 -0.00383 -0.00413 -0.96042 D16 1.39276 0.00619 0.00000 0.04664 0.04676 1.43951 D17 -1.72715 0.01404 0.00000 0.05050 0.05054 -1.67661 D18 -0.79672 0.00128 0.00000 0.00311 0.00342 -0.79331 D19 -1.43515 0.01359 0.00000 0.02945 0.02948 -1.40566 D20 1.63670 0.00214 0.00000 0.01173 0.01186 1.64856 D21 1.75504 -0.01225 0.00000 -0.04055 -0.04076 1.71427 D22 -1.31574 0.00028 0.00000 -0.02157 -0.02161 -1.33735 D23 -3.09335 0.00608 0.00000 0.01278 0.01248 -3.08087 D24 -1.06542 0.00397 0.00000 0.01134 0.01165 -1.05377 D25 1.12453 0.00613 0.00000 0.00242 0.00251 1.12704 D26 1.00203 -0.00352 0.00000 -0.00432 -0.00452 0.99750 D27 -1.79541 0.00603 0.00000 0.03240 0.03247 -1.76294 D28 1.33676 0.00059 0.00000 0.02782 0.02791 1.36467 D29 -0.02480 -0.00170 0.00000 -0.00342 -0.00346 -0.02826 D30 3.10737 -0.00714 0.00000 -0.00800 -0.00802 3.09935 D31 3.13007 -0.00270 0.00000 -0.00338 -0.00341 3.12667 D32 -0.02094 -0.00814 0.00000 -0.00796 -0.00797 -0.02891 D33 -1.23979 0.01108 0.00000 0.00036 0.00032 -1.23947 D34 1.80343 -0.00336 0.00000 -0.01610 -0.01601 1.78742 D35 -3.08503 0.00443 0.00000 0.00595 0.00579 -3.07924 D36 -0.04181 -0.01001 0.00000 -0.01051 -0.01054 -0.05235 D37 0.04326 0.00546 0.00000 0.00591 0.00573 0.04899 D38 3.08648 -0.00898 0.00000 -0.01055 -0.01061 3.07587 D39 -1.45181 -0.01051 0.00000 -0.03638 -0.03640 -1.48821 D40 1.68074 -0.01574 0.00000 -0.04078 -0.04077 1.63997 D41 1.38280 -0.01190 0.00000 -0.02852 -0.02867 1.35414 D42 -1.65849 0.00185 0.00000 -0.01108 -0.01127 -1.66977 D43 -1.92115 0.01850 0.00000 0.05921 0.05921 -1.86194 D44 1.11980 0.00330 0.00000 0.04105 0.04099 1.16079 Item Value Threshold Converged? Maximum Force 0.081075 0.000450 NO RMS Force 0.015159 0.000300 NO Maximum Displacement 0.085817 0.001800 NO RMS Displacement 0.033129 0.001200 NO Predicted change in Energy=-3.977373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306588 -0.247580 -0.707780 2 1 0 -1.784389 0.317135 0.072620 3 6 0 -1.593170 -1.597324 -0.812663 4 1 0 -2.282702 -2.049667 -0.123398 5 1 0 -1.166110 -2.267817 -1.522573 6 6 0 -0.421950 0.379999 -1.537124 7 1 0 0.083096 -0.202635 -2.264958 8 1 0 -0.180912 1.408890 -1.408426 9 6 0 1.534976 -1.089657 -1.433546 10 1 0 2.026859 -1.602271 -2.241474 11 6 0 1.835254 0.239162 -1.230804 12 1 0 2.561330 0.728761 -1.852587 13 1 0 1.379056 0.848589 -0.484989 14 6 0 0.629214 -1.793170 -0.668962 15 1 0 0.101635 -1.275669 0.089831 16 1 0 0.403457 -2.802103 -0.922504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075277 0.000000 3 C 1.383813 2.117887 0.000000 4 H 2.131155 2.426622 1.074781 0.000000 5 H 2.182884 3.099821 1.065793 1.803346 0.000000 6 C 1.365376 2.109850 2.409648 3.371097 2.750439 7 H 2.087593 3.036763 2.619960 3.687114 2.525199 8 H 2.121779 2.440607 3.374423 4.246226 3.808126 9 C 3.051281 3.907145 3.229321 4.148827 2.948194 10 H 3.911429 4.854355 3.891804 4.822730 3.339883 11 C 3.222056 3.847962 3.911728 4.839696 3.921512 12 H 4.150255 4.770863 4.873601 5.845888 4.793975 13 H 2.909279 3.255880 3.863158 4.683920 4.155290 14 C 2.477435 3.290716 2.235620 2.973666 2.043803 15 H 1.917353 2.468685 1.946875 2.515870 2.278460 16 H 3.081550 3.937841 2.334540 2.901755 1.763260 6 7 8 9 10 6 C 0.000000 7 H 1.060318 0.000000 8 H 1.064557 1.844006 0.000000 9 C 2.449526 1.893676 3.031113 0.000000 10 H 3.228338 2.395360 3.825613 1.075858 0.000000 11 C 2.282244 2.081998 2.337679 1.377328 2.109275 12 H 3.020118 2.679401 2.860026 2.129706 2.422933 13 H 2.137800 2.439851 1.897413 2.163532 3.084088 14 C 2.565407 2.318458 3.384716 1.378376 2.112497 15 H 2.379571 2.587813 3.087307 2.099939 3.041075 16 H 3.344372 2.943136 4.279027 2.115175 2.411371 11 12 13 14 15 11 C 0.000000 12 H 1.074015 0.000000 13 H 1.065719 1.811755 0.000000 14 C 2.429109 3.390306 2.752271 0.000000 15 H 2.654096 3.720327 2.544542 1.059205 0.000000 16 H 3.375557 4.241282 3.804046 1.064517 1.856319 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 -1.301971 -0.783354 -0.164142 2 1 0 -1.765193 -1.393435 -0.918759 3 6 0 -1.897779 0.421610 0.164513 4 1 0 -2.803549 0.719683 -0.331357 5 1 0 -1.523730 1.124639 0.872857 6 6 0 -0.138792 -1.206591 0.412172 7 1 0 0.335100 -0.567590 1.113156 8 1 0 0.326995 -2.114955 0.110183 9 6 0 1.314791 0.750067 0.169761 10 1 0 1.810181 1.311929 0.942011 11 6 0 1.898631 -0.423199 -0.254044 12 1 0 2.835016 -0.741421 0.164793 13 1 0 1.474205 -1.072911 -0.984452 14 6 0 0.125130 1.234974 -0.329730 15 1 0 -0.392945 0.654612 -1.048544 16 1 0 -0.296137 2.118404 0.088937 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1632375 3.0324217 2.2285545 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 231.0765315771 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= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.010662 0.001628 0.010507 Ang= -1.73 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=4724198. 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) = -231.433204549 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.9989 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 -0.027473990 0.022252730 -0.022538276 2 1 0.000581145 -0.001601346 0.001692890 3 6 -0.009076781 0.008574669 -0.010130439 4 1 0.007254258 -0.002018620 0.006927265 5 1 -0.027635712 0.012671765 -0.021851259 6 6 -0.025240274 0.032367532 -0.016510623 7 1 -0.034944281 0.025129599 -0.023230507 8 1 -0.018891261 0.011056485 -0.018839556 9 6 0.023067132 -0.024659168 0.024205987 10 1 -0.000612881 0.001199370 -0.001655402 11 6 0.000015814 -0.007172593 0.008979862 12 1 -0.005941223 0.002464921 -0.005960879 13 1 0.021234041 -0.010002439 0.019102030 14 6 0.037852823 -0.029115890 0.012334213 15 1 0.039119283 -0.028308848 0.027346065 16 1 0.020691908 -0.012838167 0.020128629 ------------------------------------------------------------------- Cartesian Forces: Max 0.039119283 RMS 0.019406943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063419506 RMS 0.011964132 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 --- -0.13470 0.00624 0.00755 0.00990 0.01714 Eigenvalues --- 0.01761 0.01851 0.01989 0.02145 0.02205 Eigenvalues --- 0.02514 0.02798 0.03208 0.03425 0.04320 Eigenvalues --- 0.04596 0.05052 0.08525 0.08752 0.09017 Eigenvalues --- 0.09714 0.10295 0.11771 0.12187 0.12818 Eigenvalues --- 0.14745 0.14947 0.19332 0.25608 0.30157 Eigenvalues --- 0.30961 0.35705 0.37618 0.38204 0.39158 Eigenvalues --- 0.39335 0.39460 0.40211 0.40239 0.42275 Eigenvalues --- 0.47555 0.51561 Eigenvectors required to have negative eigenvalues: R3 R14 D28 D6 R13 1 -0.27313 0.26813 -0.21731 -0.21104 -0.19986 D39 R2 D22 D5 A12 1 0.19604 0.18833 0.16975 -0.16874 0.16311 RFO step: Lambda0=4.351522334D-04 Lambda=-7.79378168D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.03391414 RMS(Int)= 0.00052340 Iteration 2 RMS(Cart)= 0.00070728 RMS(Int)= 0.00019744 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00019744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03198 0.00013 0.00000 0.00016 0.00016 2.03214 R2 2.61503 -0.00095 0.00000 0.00035 0.00036 2.61539 R3 2.58019 0.00065 0.00000 -0.00516 -0.00520 2.57498 R4 3.62327 0.06342 0.00000 0.16810 0.16815 3.79142 R5 2.03104 0.00064 0.00000 0.00127 0.00127 2.03231 R6 2.01406 0.00536 0.00000 -0.00174 -0.00169 2.01237 R7 3.33208 0.04226 0.00000 0.12159 0.12162 3.45369 R8 2.00371 0.00243 0.00000 -0.00170 -0.00168 2.00203 R9 2.01172 -0.00428 0.00000 -0.00145 -0.00143 2.01029 R10 3.57853 0.05817 0.00000 0.15237 0.15231 3.73084 R11 3.58559 0.03526 0.00000 0.11156 0.11155 3.69714 R12 2.03308 0.00039 0.00000 0.00028 0.00028 2.03336 R13 2.60277 0.00041 0.00000 -0.00838 -0.00840 2.59437 R14 2.60475 -0.00485 0.00000 0.00377 0.00381 2.60856 R15 2.02959 0.00056 0.00000 0.00095 0.00095 2.03054 R16 2.01392 0.00340 0.00000 -0.00050 -0.00058 2.01334 R17 2.00161 0.00313 0.00000 -0.00245 -0.00246 1.99915 R18 2.01165 -0.00250 0.00000 -0.00176 -0.00177 2.00987 A1 2.06603 -0.00162 0.00000 -0.00137 -0.00153 2.06450 A2 2.07984 -0.00378 0.00000 0.00373 0.00390 2.08375 A3 1.88183 -0.00323 0.00000 -0.03512 -0.03519 1.84665 A4 2.13704 0.00542 0.00000 -0.00252 -0.00257 2.13447 A5 1.22455 -0.00477 0.00000 -0.02001 -0.01972 1.20484 A6 1.59407 0.00992 0.00000 0.04349 0.04340 1.63747 A7 2.08836 -0.00386 0.00000 -0.00830 -0.00808 2.08028 A8 2.19090 0.00706 0.00000 0.02053 0.02008 2.21098 A9 2.00365 -0.00330 0.00000 -0.01211 -0.01190 1.99176 A10 1.89719 0.00008 0.00000 -0.03357 -0.03315 1.86404 A11 2.06347 -0.00919 0.00000 -0.01398 -0.01392 2.04956 A12 2.11473 0.00721 0.00000 0.00774 0.00775 2.12249 A13 2.10159 0.00132 0.00000 0.00523 0.00508 2.10667 A14 1.89780 0.00169 0.00000 -0.01934 -0.01923 1.87857 A15 1.53037 -0.00457 0.00000 -0.01758 -0.01748 1.51289 A16 1.81730 -0.00236 0.00000 -0.02383 -0.02384 1.79345 A17 1.34884 -0.01011 0.00000 -0.01989 -0.01984 1.32901 A18 1.54959 0.01318 0.00000 0.04256 0.04248 1.59208 A19 2.06071 0.00006 0.00000 -0.00109 -0.00128 2.05944 A20 2.06441 -0.00265 0.00000 -0.00093 -0.00084 2.06357 A21 2.15799 0.00260 0.00000 0.00204 0.00213 2.16012 A22 2.09667 -0.00374 0.00000 -0.00513 -0.00503 2.09164 A23 2.16687 0.00745 0.00000 0.01198 0.01179 2.17865 A24 2.01957 -0.00375 0.00000 -0.00685 -0.00675 2.01282 A25 1.75200 0.00244 0.00000 -0.01092 -0.01076 1.74123 A26 2.06612 -0.00828 0.00000 -0.00885 -0.00848 2.05764 A27 2.08402 0.00948 0.00000 -0.00152 -0.00137 2.08265 A28 2.12711 -0.00222 0.00000 0.00989 0.00936 2.13647 A29 1.90688 -0.00005 0.00000 -0.03198 -0.03155 1.87533 A30 1.55344 -0.00150 0.00000 -0.01637 -0.01612 1.53732 D1 0.00456 -0.00060 0.00000 -0.00001 0.00004 0.00460 D2 -3.11043 0.00447 0.00000 -0.00543 -0.00549 -3.11592 D3 3.12060 0.00037 0.00000 -0.00765 -0.00756 3.11304 D4 0.00561 0.00544 0.00000 -0.01307 -0.01309 -0.00748 D5 1.75118 -0.00624 0.00000 -0.05036 -0.05045 1.70072 D6 -1.36381 -0.00117 0.00000 -0.05578 -0.05598 -1.41980 D7 3.08027 -0.00299 0.00000 -0.00670 -0.00663 3.07364 D8 0.02673 0.00547 0.00000 0.00609 0.00613 0.03287 D9 -0.03557 -0.00399 0.00000 0.00107 0.00112 -0.03445 D10 -3.08911 0.00447 0.00000 0.01386 0.01388 -3.07522 D11 1.13737 -0.00433 0.00000 0.00705 0.00693 1.14431 D12 -1.91616 0.00413 0.00000 0.01984 0.01970 -1.89646 D13 -3.07752 -0.00456 0.00000 -0.01534 -0.01500 -3.09251 D14 1.20726 -0.00271 0.00000 -0.01886 -0.01968 1.18758 D15 -0.96042 -0.00546 0.00000 -0.00218 -0.00261 -0.96303 D16 1.43951 0.00712 0.00000 0.05773 0.05788 1.49740 D17 -1.67661 0.01199 0.00000 0.05252 0.05257 -1.62404 D18 -0.79331 0.00043 0.00000 0.00074 0.00140 -0.79191 D19 -1.40566 0.01129 0.00000 0.03313 0.03317 -1.37249 D20 1.64856 0.00321 0.00000 0.02058 0.02068 1.66924 D21 1.71427 -0.01073 0.00000 -0.04030 -0.04055 1.67372 D22 -1.33735 -0.00156 0.00000 -0.02627 -0.02644 -1.36379 D23 -3.08087 0.00460 0.00000 0.00696 0.00668 -3.07419 D24 -1.05377 0.00325 0.00000 0.00549 0.00585 -1.04792 D25 1.12704 0.00399 0.00000 -0.00107 -0.00090 1.12614 D26 0.99750 -0.00271 0.00000 -0.00485 -0.00517 0.99234 D27 -1.76294 0.00629 0.00000 0.03278 0.03279 -1.73015 D28 1.36467 0.00291 0.00000 0.03306 0.03310 1.39777 D29 -0.02826 -0.00150 0.00000 -0.00429 -0.00428 -0.03255 D30 3.09935 -0.00488 0.00000 -0.00401 -0.00398 3.09537 D31 3.12667 -0.00204 0.00000 -0.00548 -0.00547 3.12120 D32 -0.02891 -0.00543 0.00000 -0.00520 -0.00516 -0.03407 D33 -1.23947 0.00685 0.00000 -0.00760 -0.00753 -1.24700 D34 1.78742 -0.00308 0.00000 -0.01160 -0.01148 1.77594 D35 -3.07924 0.00260 0.00000 -0.00375 -0.00378 -3.08302 D36 -0.05235 -0.00733 0.00000 -0.00775 -0.00773 -0.06009 D37 0.04899 0.00317 0.00000 -0.00256 -0.00260 0.04639 D38 3.07587 -0.00677 0.00000 -0.00656 -0.00655 3.06933 D39 -1.48821 -0.00984 0.00000 -0.03936 -0.03936 -1.52757 D40 1.63997 -0.01309 0.00000 -0.03909 -0.03907 1.60090 D41 1.35414 -0.00972 0.00000 -0.02933 -0.02945 1.32469 D42 -1.66977 -0.00032 0.00000 -0.02439 -0.02458 -1.69434 D43 -1.86194 0.01526 0.00000 0.05726 0.05726 -1.80468 D44 1.16079 0.00460 0.00000 0.05180 0.05187 1.21266 Item Value Threshold Converged? Maximum Force 0.063420 0.000450 NO RMS Force 0.011964 0.000300 NO Maximum Displacement 0.086423 0.001800 NO RMS Displacement 0.034190 0.001200 NO Predicted change in Energy=-3.226349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307626 -0.225224 -0.723320 2 1 0 -1.775181 0.321924 0.075697 3 6 0 -1.573982 -1.578753 -0.835018 4 1 0 -2.239085 -2.042510 -0.128503 5 1 0 -1.169373 -2.249256 -1.556634 6 6 0 -0.450161 0.419787 -1.563235 7 1 0 0.041353 -0.161767 -2.299847 8 1 0 -0.207478 1.447077 -1.431136 9 6 0 1.532513 -1.108352 -1.417704 10 1 0 2.013233 -1.611477 -2.238412 11 6 0 1.821177 0.218787 -1.217267 12 1 0 2.532054 0.713358 -1.853379 13 1 0 1.378796 0.830962 -0.465834 14 6 0 0.651771 -1.828511 -0.635945 15 1 0 0.141277 -1.315350 0.135564 16 1 0 0.429767 -2.836050 -0.894363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075363 0.000000 3 C 1.384003 2.117181 0.000000 4 H 2.126959 2.418150 1.075451 0.000000 5 H 2.193224 3.105232 1.064900 1.796270 0.000000 6 C 1.362623 2.109823 2.405709 3.364760 2.764254 7 H 2.075864 3.029350 2.600554 3.667742 2.525042 8 H 2.123186 2.448307 3.373179 4.242817 3.821500 9 C 3.054255 3.900868 3.195483 4.093854 2.936180 10 H 3.904525 4.842027 3.852103 4.766520 3.316710 11 C 3.198521 3.823111 3.860618 4.773321 3.892274 12 H 4.111097 4.735697 4.811483 5.773541 4.750337 13 H 2.898050 3.240362 3.829089 4.632461 4.143760 14 C 2.533259 3.319773 2.248552 2.942846 2.083569 15 H 2.006335 2.521321 1.988347 2.502922 2.335277 16 H 3.140733 3.971852 2.366290 2.887736 1.827616 6 7 8 9 10 6 C 0.000000 7 H 1.059428 0.000000 8 H 1.063800 1.845252 0.000000 9 C 2.507465 1.974274 3.091596 0.000000 10 H 3.263466 2.448213 3.864972 1.076006 0.000000 11 C 2.306310 2.117681 2.381150 1.372880 2.104636 12 H 3.010643 2.677456 2.867345 2.123093 2.412941 13 H 2.172196 2.477472 1.956443 2.165784 3.083837 14 C 2.670011 2.432944 3.478521 1.380392 2.113903 15 H 2.499283 2.696659 3.194868 2.095477 3.037709 16 H 3.438333 3.045988 4.363414 2.115390 2.411102 11 12 13 14 15 11 C 0.000000 12 H 1.074517 0.000000 13 H 1.065414 1.808069 0.000000 14 C 2.428348 3.388025 2.762299 0.000000 15 H 2.646845 3.713134 2.549468 1.057905 0.000000 16 H 3.372287 4.235284 3.811990 1.063580 1.859168 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 -1.311759 -0.769819 -0.181093 2 1 0 -1.781823 -1.327686 -0.971175 3 6 0 -1.861125 0.448640 0.178101 4 1 0 -2.738441 0.800156 -0.335075 5 1 0 -1.494695 1.117217 0.921569 6 6 0 -0.183203 -1.260442 0.404050 7 1 0 0.289752 -0.656515 1.134785 8 1 0 0.263362 -2.169575 0.078894 9 6 0 1.321645 0.733297 0.185375 10 1 0 1.818698 1.249910 0.987770 11 6 0 1.869183 -0.444327 -0.259829 12 1 0 2.783925 -0.805893 0.172726 13 1 0 1.447409 -1.063363 -1.017463 14 6 0 0.164402 1.283671 -0.327810 15 1 0 -0.349305 0.744345 -1.079073 16 1 0 -0.233741 2.165286 0.114275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8703429 3.0760979 2.2235216 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 230.0620582704 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= 8.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.010636 0.001379 0.010251 Ang= -1.70 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=4724225. 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) = -231.465931432 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.9994 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 -0.023093134 0.019422194 -0.021763878 2 1 0.000519946 -0.001650960 0.001537010 3 6 -0.001344346 0.004127176 -0.003727430 4 1 0.006856687 -0.001800567 0.005873470 5 1 -0.024267287 0.013177318 -0.022572701 6 6 -0.015775307 0.021837230 -0.010282844 7 1 -0.028066840 0.021710773 -0.023253699 8 1 -0.015674670 0.010654175 -0.016603828 9 6 0.019135165 -0.021957990 0.022424651 10 1 -0.000522973 0.001173437 -0.001360853 11 6 -0.002609097 -0.003781979 0.004590296 12 1 -0.005582649 0.002231406 -0.005100434 13 1 0.018583283 -0.010150363 0.018488228 14 6 0.022545559 -0.017705992 0.004944886 15 1 0.032011947 -0.024428751 0.027735860 16 1 0.017283716 -0.012857105 0.019071266 ------------------------------------------------------------------- Cartesian Forces: Max 0.032011947 RMS 0.016046352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049415123 RMS 0.009480176 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 --- -0.13429 0.00615 0.00830 0.01043 0.01713 Eigenvalues --- 0.01766 0.01847 0.01979 0.02131 0.02202 Eigenvalues --- 0.02502 0.02789 0.03194 0.03413 0.04282 Eigenvalues --- 0.04600 0.05044 0.08482 0.08706 0.08918 Eigenvalues --- 0.09420 0.10161 0.11445 0.12109 0.12571 Eigenvalues --- 0.14658 0.14901 0.18915 0.25501 0.30090 Eigenvalues --- 0.30940 0.35691 0.37579 0.38170 0.39153 Eigenvalues --- 0.39308 0.39389 0.40210 0.40238 0.42258 Eigenvalues --- 0.47503 0.51515 Eigenvectors required to have negative eigenvalues: R3 R14 D28 D6 D39 1 -0.27450 0.26955 -0.22156 -0.21066 0.20075 R13 R2 D22 D5 D27 1 -0.19987 0.18829 0.17059 -0.16834 -0.16202 RFO step: Lambda0=3.446027358D-04 Lambda=-6.44042411D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.03583499 RMS(Int)= 0.00062416 Iteration 2 RMS(Cart)= 0.00081924 RMS(Int)= 0.00028076 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00028076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03214 0.00008 0.00000 0.00008 0.00008 2.03222 R2 2.61539 -0.00049 0.00000 0.00209 0.00208 2.61747 R3 2.57498 0.00124 0.00000 -0.00356 -0.00355 2.57144 R4 3.79142 0.04942 0.00000 0.16392 0.16403 3.95545 R5 2.03231 0.00039 0.00000 0.00091 0.00091 2.03322 R6 2.01237 0.00370 0.00000 -0.00226 -0.00227 2.01010 R7 3.45369 0.03346 0.00000 0.11604 0.11599 3.56969 R8 2.00203 0.00166 0.00000 -0.00059 -0.00048 2.00155 R9 2.01029 -0.00271 0.00000 -0.00033 -0.00026 2.01003 R10 3.73084 0.04577 0.00000 0.15194 0.15195 3.88279 R11 3.69714 0.02861 0.00000 0.10978 0.10972 3.80686 R12 2.03336 0.00026 0.00000 0.00017 0.00017 2.03353 R13 2.59437 0.00080 0.00000 -0.00733 -0.00740 2.58697 R14 2.60856 -0.00326 0.00000 0.00487 0.00486 2.61343 R15 2.03054 0.00035 0.00000 0.00065 0.00065 2.03119 R16 2.01334 0.00233 0.00000 -0.00072 -0.00086 2.01249 R17 1.99915 0.00208 0.00000 -0.00210 -0.00208 1.99708 R18 2.00987 -0.00139 0.00000 -0.00065 -0.00065 2.00923 A1 2.06450 -0.00127 0.00000 -0.00116 -0.00136 2.06314 A2 2.08375 -0.00241 0.00000 0.00319 0.00334 2.08709 A3 1.84665 -0.00402 0.00000 -0.04012 -0.04009 1.80656 A4 2.13447 0.00369 0.00000 -0.00233 -0.00234 2.13213 A5 1.20484 -0.00413 0.00000 -0.02281 -0.02247 1.18237 A6 1.63747 0.00885 0.00000 0.04869 0.04856 1.68603 A7 2.08028 -0.00275 0.00000 -0.00642 -0.00609 2.07419 A8 2.21098 0.00514 0.00000 0.01618 0.01539 2.22637 A9 1.99176 -0.00243 0.00000 -0.00947 -0.00914 1.98262 A10 1.86404 -0.00164 0.00000 -0.04193 -0.04154 1.82250 A11 2.04956 -0.00660 0.00000 -0.01023 -0.00996 2.03960 A12 2.12249 0.00464 0.00000 0.00384 0.00383 2.12632 A13 2.10667 0.00145 0.00000 0.00574 0.00545 2.11212 A14 1.87857 -0.00035 0.00000 -0.02869 -0.02857 1.84999 A15 1.51289 -0.00420 0.00000 -0.02017 -0.02000 1.49289 A16 1.79345 -0.00309 0.00000 -0.02776 -0.02769 1.76576 A17 1.32901 -0.00787 0.00000 -0.02123 -0.02116 1.30785 A18 1.59208 0.01105 0.00000 0.04562 0.04548 1.63756 A19 2.05944 -0.00008 0.00000 -0.00115 -0.00136 2.05808 A20 2.06357 -0.00154 0.00000 -0.00073 -0.00063 2.06294 A21 2.16012 0.00162 0.00000 0.00187 0.00198 2.16209 A22 2.09164 -0.00250 0.00000 -0.00308 -0.00292 2.08872 A23 2.17865 0.00527 0.00000 0.00832 0.00799 2.18665 A24 2.01282 -0.00279 0.00000 -0.00518 -0.00502 2.00779 A25 1.74123 0.00081 0.00000 -0.01514 -0.01506 1.72617 A26 2.05764 -0.00552 0.00000 -0.00485 -0.00430 2.05333 A27 2.08265 0.00613 0.00000 -0.00312 -0.00288 2.07977 A28 2.13647 -0.00126 0.00000 0.00899 0.00818 2.14464 A29 1.87533 -0.00196 0.00000 -0.04234 -0.04190 1.83343 A30 1.53732 -0.00203 0.00000 -0.02023 -0.02001 1.51731 D1 0.00460 -0.00009 0.00000 0.00416 0.00420 0.00880 D2 -3.11592 0.00228 0.00000 -0.01305 -0.01312 -3.12904 D3 3.11304 0.00016 0.00000 -0.00660 -0.00649 3.10655 D4 -0.00748 0.00252 0.00000 -0.02380 -0.02381 -0.03129 D5 1.70072 -0.00646 0.00000 -0.05407 -0.05418 1.64654 D6 -1.41980 -0.00410 0.00000 -0.07127 -0.07150 -1.49130 D7 3.07364 -0.00195 0.00000 -0.00237 -0.00235 3.07128 D8 0.03287 0.00381 0.00000 0.00471 0.00473 0.03759 D9 -0.03445 -0.00222 0.00000 0.00858 0.00857 -0.02588 D10 -3.07522 0.00354 0.00000 0.01566 0.01565 -3.05958 D11 1.14431 -0.00206 0.00000 0.01365 0.01341 1.15772 D12 -1.89646 0.00370 0.00000 0.02073 0.02049 -1.87597 D13 -3.09251 -0.00340 0.00000 -0.01278 -0.01243 -3.10495 D14 1.18758 -0.00264 0.00000 -0.02014 -0.02127 1.16631 D15 -0.96303 -0.00368 0.00000 -0.00134 -0.00199 -0.96502 D16 1.49740 0.00806 0.00000 0.07079 0.07093 1.56833 D17 -1.62404 0.01033 0.00000 0.05432 0.05437 -1.56967 D18 -0.79191 -0.00002 0.00000 -0.00237 -0.00125 -0.79316 D19 -1.37249 0.00941 0.00000 0.03661 0.03665 -1.33584 D20 1.66924 0.00390 0.00000 0.02948 0.02954 1.69878 D21 1.67372 -0.00950 0.00000 -0.04394 -0.04421 1.62951 D22 -1.36379 -0.00310 0.00000 -0.03571 -0.03596 -1.39975 D23 -3.07419 0.00317 0.00000 0.00243 0.00215 -3.07204 D24 -1.04792 0.00256 0.00000 0.00299 0.00350 -1.04442 D25 1.12614 0.00224 0.00000 -0.00499 -0.00468 1.12146 D26 0.99234 -0.00219 0.00000 -0.00601 -0.00652 0.98582 D27 -1.73015 0.00623 0.00000 0.03712 0.03709 -1.69306 D28 1.39777 0.00441 0.00000 0.04286 0.04286 1.44062 D29 -0.03255 -0.00127 0.00000 -0.00523 -0.00520 -0.03775 D30 3.09537 -0.00309 0.00000 0.00051 0.00056 3.09594 D31 3.12120 -0.00144 0.00000 -0.00423 -0.00419 3.11701 D32 -0.03407 -0.00327 0.00000 0.00151 0.00157 -0.03249 D33 -1.24700 0.00347 0.00000 -0.01808 -0.01787 -1.26487 D34 1.77594 -0.00254 0.00000 -0.00805 -0.00787 1.76807 D35 -3.08302 0.00106 0.00000 -0.01175 -0.01169 -3.09471 D36 -0.06009 -0.00495 0.00000 -0.00171 -0.00169 -0.06177 D37 0.04639 0.00125 0.00000 -0.01275 -0.01270 0.03369 D38 3.06933 -0.00477 0.00000 -0.00272 -0.00271 3.06662 D39 -1.52757 -0.00901 0.00000 -0.04502 -0.04501 -1.57258 D40 1.60090 -0.01076 0.00000 -0.03951 -0.03948 1.56143 D41 1.32469 -0.00769 0.00000 -0.02694 -0.02705 1.29764 D42 -1.69434 -0.00200 0.00000 -0.03638 -0.03661 -1.73095 D43 -1.80468 0.01265 0.00000 0.05735 0.05740 -1.74728 D44 1.21266 0.00608 0.00000 0.06683 0.06701 1.27967 Item Value Threshold Converged? Maximum Force 0.049415 0.000450 NO RMS Force 0.009480 0.000300 NO Maximum Displacement 0.100955 0.001800 NO RMS Displacement 0.036200 0.001200 NO Predicted change in Energy=-2.692244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302566 -0.203364 -0.740055 2 1 0 -1.757291 0.326470 0.077864 3 6 0 -1.546436 -1.561850 -0.856475 4 1 0 -2.185662 -2.038223 -0.133919 5 1 0 -1.167955 -2.227687 -1.594630 6 6 0 -0.473776 0.459388 -1.591816 7 1 0 0.001923 -0.117269 -2.342165 8 1 0 -0.232465 1.486142 -1.454268 9 6 0 1.523612 -1.127106 -1.400669 10 1 0 1.992066 -1.621907 -2.233558 11 6 0 1.801413 0.198870 -1.203995 12 1 0 2.496790 0.698900 -1.853411 13 1 0 1.374334 0.810768 -0.444174 14 6 0 0.666408 -1.861892 -0.601992 15 1 0 0.177617 -1.356822 0.187203 16 1 0 0.451044 -2.869773 -0.863275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075403 0.000000 3 C 1.385103 2.117358 0.000000 4 H 2.124610 2.412494 1.075931 0.000000 5 H 2.201431 3.109385 1.063701 1.790335 0.000000 6 C 1.360746 2.110192 2.403483 3.360667 2.775296 7 H 2.067815 3.024612 2.586794 3.654031 2.526121 8 H 2.123593 2.453031 3.372556 4.240218 3.832410 9 C 3.045816 3.881143 3.148071 4.024116 2.914350 10 H 3.885539 4.816277 3.797494 4.694168 3.280386 11 C 3.164130 3.784682 3.798552 4.695361 3.854597 12 H 4.060634 4.686762 4.738413 5.689803 4.697046 13 H 2.877812 3.211564 3.785526 4.570183 4.125408 14 C 2.578107 3.335484 2.247547 2.895598 2.117551 15 H 2.093135 2.566962 2.025749 2.480426 2.396643 16 H 3.193754 3.997306 2.387600 2.859310 1.888997 6 7 8 9 10 6 C 0.000000 7 H 1.059173 0.000000 8 H 1.063660 1.847762 0.000000 9 C 2.557941 2.054684 3.148927 0.000000 10 H 3.289985 2.497279 3.900743 1.076095 0.000000 11 C 2.322662 2.152566 2.419993 1.368965 2.100376 12 H 2.991665 2.670089 2.868431 2.118100 2.405287 13 H 2.203647 2.519352 2.014503 2.166223 3.082434 14 C 2.769136 2.552147 3.569829 1.382966 2.115885 15 H 2.624470 2.822244 3.308328 2.094233 3.036870 16 H 3.531201 3.156755 4.448646 2.115676 2.410309 11 12 13 14 15 11 C 0.000000 12 H 1.074859 0.000000 13 H 1.064962 1.805096 0.000000 14 C 2.428453 3.387330 2.769328 0.000000 15 H 2.644300 3.710615 2.555233 1.056807 0.000000 16 H 3.369890 4.230943 3.817655 1.063238 1.862066 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 -1.315185 -0.755294 -0.197429 2 1 0 -1.787339 -1.259677 -1.021540 3 6 0 -1.817100 0.475847 0.191008 4 1 0 -2.663074 0.881158 -0.335944 5 1 0 -1.461523 1.103782 0.972495 6 6 0 -0.224155 -1.312349 0.395002 7 1 0 0.245940 -0.748579 1.158559 8 1 0 0.200940 -2.222358 0.044927 9 6 0 1.321765 0.716249 0.200120 10 1 0 1.817262 1.188167 1.030637 11 6 0 1.834807 -0.464403 -0.265620 12 1 0 2.726477 -0.868881 0.177825 13 1 0 1.417172 -1.049108 -1.051652 14 6 0 0.197754 1.328376 -0.323801 15 1 0 -0.307172 0.835665 -1.110648 16 1 0 -0.175998 2.209278 0.139660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6050700 3.1402152 2.2285387 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 229.3797468128 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= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.010402 0.001214 0.009797 Ang= -1.64 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=4724269. 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) = -231.493169308 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.9998 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 -0.019975762 0.017254093 -0.021550963 2 1 0.000499363 -0.001604650 0.001362299 3 6 0.005871810 0.000544722 0.001723898 4 1 0.006294897 -0.001557826 0.004827627 5 1 -0.021909253 0.013214293 -0.023161788 6 6 -0.008865636 0.013523391 -0.004805401 7 1 -0.022894545 0.019293823 -0.022970487 8 1 -0.013050258 0.010009616 -0.014805573 9 6 0.016921669 -0.019142764 0.021000598 10 1 -0.000509976 0.001019571 -0.001107470 11 6 -0.004715169 -0.001567175 0.000960551 12 1 -0.005158343 0.001970766 -0.004339098 13 1 0.016434028 -0.009949376 0.017843087 14 6 0.009206300 -0.009067935 -0.001244341 15 1 0.027107006 -0.021352057 0.027994156 16 1 0.014743870 -0.012588490 0.018272906 ------------------------------------------------------------------- Cartesian Forces: Max 0.027994156 RMS 0.013971527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038549946 RMS 0.007633686 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 --- -0.13354 0.00576 0.00797 0.01038 0.01710 Eigenvalues --- 0.01747 0.01838 0.01970 0.02125 0.02199 Eigenvalues --- 0.02485 0.02784 0.03172 0.03398 0.04245 Eigenvalues --- 0.04588 0.05032 0.08402 0.08629 0.08770 Eigenvalues --- 0.09252 0.10058 0.11232 0.12057 0.12507 Eigenvalues --- 0.14578 0.14842 0.18733 0.25363 0.30011 Eigenvalues --- 0.30907 0.35671 0.37535 0.38119 0.39146 Eigenvalues --- 0.39270 0.39360 0.40209 0.40237 0.42243 Eigenvalues --- 0.47436 0.51471 Eigenvectors required to have negative eigenvalues: R3 R14 D28 D6 D39 1 0.27502 -0.27028 0.22503 0.21237 -0.20386 R13 R2 D22 D5 D27 1 0.19939 -0.18808 -0.17058 0.16960 0.16479 RFO step: Lambda0=1.427594228D-04 Lambda=-5.50466076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.03783602 RMS(Int)= 0.00073915 Iteration 2 RMS(Cart)= 0.00093708 RMS(Int)= 0.00037271 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00037271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 0.00003 0.00000 0.00007 0.00007 2.03228 R2 2.61747 -0.00003 0.00000 0.00219 0.00216 2.61962 R3 2.57144 0.00107 0.00000 -0.00092 -0.00086 2.57057 R4 3.95545 0.03855 0.00000 0.15764 0.15774 4.11319 R5 2.03322 0.00019 0.00000 0.00043 0.00043 2.03364 R6 2.01010 0.00264 0.00000 -0.00213 -0.00219 2.00791 R7 3.56969 0.02637 0.00000 0.11076 0.11069 3.68038 R8 2.00155 0.00108 0.00000 -0.00016 0.00000 2.00155 R9 2.01003 -0.00161 0.00000 0.00036 0.00047 2.01049 R10 3.88279 0.03628 0.00000 0.15156 0.15163 4.03442 R11 3.80686 0.02336 0.00000 0.10821 0.10813 3.91499 R12 2.03353 0.00017 0.00000 0.00006 0.00006 2.03359 R13 2.58697 0.00071 0.00000 -0.00538 -0.00549 2.58148 R14 2.61343 -0.00187 0.00000 0.00397 0.00391 2.61734 R15 2.03119 0.00020 0.00000 0.00039 0.00039 2.03158 R16 2.01249 0.00168 0.00000 -0.00086 -0.00104 2.01145 R17 1.99708 0.00136 0.00000 -0.00160 -0.00154 1.99554 R18 2.00923 -0.00064 0.00000 0.00035 0.00039 2.00962 A1 2.06314 -0.00096 0.00000 -0.00079 -0.00098 2.06217 A2 2.08709 -0.00151 0.00000 0.00118 0.00128 2.08837 A3 1.80656 -0.00457 0.00000 -0.04365 -0.04342 1.76314 A4 2.13213 0.00246 0.00000 -0.00088 -0.00087 2.13126 A5 1.18237 -0.00358 0.00000 -0.02338 -0.02313 1.15924 A6 1.68603 0.00800 0.00000 0.05193 0.05181 1.73784 A7 2.07419 -0.00178 0.00000 -0.00367 -0.00326 2.07093 A8 2.22637 0.00342 0.00000 0.00916 0.00797 2.23434 A9 1.98262 -0.00163 0.00000 -0.00540 -0.00499 1.97763 A10 1.82250 -0.00321 0.00000 -0.05074 -0.05051 1.77199 A11 2.03960 -0.00444 0.00000 -0.00535 -0.00487 2.03473 A12 2.12632 0.00287 0.00000 -0.00020 -0.00018 2.12614 A13 2.11212 0.00121 0.00000 0.00564 0.00514 2.11726 A14 1.84999 -0.00193 0.00000 -0.03868 -0.03853 1.81146 A15 1.49289 -0.00370 0.00000 -0.02266 -0.02242 1.47047 A16 1.76576 -0.00346 0.00000 -0.03210 -0.03195 1.73381 A17 1.30785 -0.00604 0.00000 -0.02315 -0.02304 1.28480 A18 1.63756 0.00912 0.00000 0.04720 0.04702 1.68458 A19 2.05808 -0.00018 0.00000 -0.00076 -0.00098 2.05711 A20 2.06294 -0.00083 0.00000 0.00020 0.00031 2.06325 A21 2.16209 0.00101 0.00000 0.00049 0.00058 2.16268 A22 2.08872 -0.00154 0.00000 -0.00133 -0.00109 2.08764 A23 2.18665 0.00347 0.00000 0.00528 0.00472 2.19137 A24 2.00779 -0.00193 0.00000 -0.00387 -0.00362 2.00417 A25 1.72617 -0.00046 0.00000 -0.02204 -0.02204 1.70413 A26 2.05333 -0.00334 0.00000 -0.00069 -0.00002 2.05331 A27 2.07977 0.00376 0.00000 -0.00204 -0.00179 2.07798 A28 2.14464 -0.00068 0.00000 0.00526 0.00405 2.14869 A29 1.83343 -0.00359 0.00000 -0.05267 -0.05227 1.78115 A30 1.51731 -0.00229 0.00000 -0.02323 -0.02314 1.49417 D1 0.00880 0.00045 0.00000 0.01010 0.01016 0.01896 D2 -3.12904 0.00047 0.00000 -0.02089 -0.02089 3.13326 D3 3.10655 0.00012 0.00000 -0.00288 -0.00280 3.10374 D4 -0.03129 0.00014 0.00000 -0.03388 -0.03385 -0.06514 D5 1.64654 -0.00647 0.00000 -0.05369 -0.05381 1.59273 D6 -1.49130 -0.00646 0.00000 -0.08468 -0.08486 -1.57615 D7 3.07128 -0.00109 0.00000 0.00295 0.00291 3.07420 D8 0.03759 0.00253 0.00000 0.00172 0.00170 0.03929 D9 -0.02588 -0.00078 0.00000 0.01616 0.01612 -0.00976 D10 -3.05958 0.00284 0.00000 0.01492 0.01491 -3.04467 D11 1.15772 -0.00030 0.00000 0.02129 0.02093 1.17865 D12 -1.87597 0.00332 0.00000 0.02005 0.01971 -1.85626 D13 -3.10495 -0.00244 0.00000 -0.00947 -0.00924 -3.11419 D14 1.16631 -0.00269 0.00000 -0.02172 -0.02314 1.14317 D15 -0.96502 -0.00251 0.00000 -0.00227 -0.00315 -0.96817 D16 1.56833 0.00887 0.00000 0.08214 0.08220 1.65053 D17 -1.56967 0.00888 0.00000 0.05251 0.05253 -1.51714 D18 -0.79316 -0.00032 0.00000 -0.00664 -0.00508 -0.79824 D19 -1.33584 0.00783 0.00000 0.03867 0.03866 -1.29719 D20 1.69878 0.00436 0.00000 0.03952 0.03952 1.73830 D21 1.62951 -0.00837 0.00000 -0.04709 -0.04734 1.58217 D22 -1.39975 -0.00427 0.00000 -0.04769 -0.04798 -1.44773 D23 -3.07204 0.00187 0.00000 -0.00169 -0.00198 -3.07402 D24 -1.04442 0.00186 0.00000 0.00201 0.00274 -1.04167 D25 1.12146 0.00097 0.00000 -0.00834 -0.00790 1.11355 D26 0.98582 -0.00179 0.00000 -0.00760 -0.00837 0.97745 D27 -1.69306 0.00594 0.00000 0.04241 0.04239 -1.65067 D28 1.44062 0.00531 0.00000 0.05459 0.05457 1.49520 D29 -0.03775 -0.00108 0.00000 -0.00624 -0.00623 -0.04398 D30 3.09594 -0.00171 0.00000 0.00593 0.00596 3.10189 D31 3.11701 -0.00088 0.00000 -0.00022 -0.00018 3.11683 D32 -0.03249 -0.00151 0.00000 0.01195 0.01201 -0.02049 D33 -1.26487 0.00083 0.00000 -0.02938 -0.02907 -1.29394 D34 1.76807 -0.00187 0.00000 -0.00391 -0.00370 1.76437 D35 -3.09471 -0.00022 0.00000 -0.01939 -0.01928 -3.11399 D36 -0.06177 -0.00292 0.00000 0.00609 0.00608 -0.05569 D37 0.03369 -0.00041 0.00000 -0.02543 -0.02537 0.00832 D38 3.06662 -0.00312 0.00000 0.00004 0.00000 3.06662 D39 -1.57258 -0.00815 0.00000 -0.05213 -0.05210 -1.62468 D40 1.56143 -0.00875 0.00000 -0.04045 -0.04042 1.52101 D41 1.29764 -0.00592 0.00000 -0.02172 -0.02184 1.27580 D42 -1.73095 -0.00340 0.00000 -0.04770 -0.04791 -1.77886 D43 -1.74728 0.01055 0.00000 0.05627 0.05639 -1.69089 D44 1.27967 0.00755 0.00000 0.08272 0.08293 1.36260 Item Value Threshold Converged? Maximum Force 0.038550 0.000450 NO RMS Force 0.007634 0.000300 NO Maximum Displacement 0.113363 0.001800 NO RMS Displacement 0.038286 0.001200 NO Predicted change in Energy=-2.337022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290477 -0.183731 -0.757661 2 1 0 -1.729306 0.330686 0.078623 3 6 0 -1.511305 -1.547147 -0.875999 4 1 0 -2.125673 -2.036215 -0.140145 5 1 0 -1.162536 -2.203095 -1.635662 6 6 0 -0.491138 0.497075 -1.622501 7 1 0 -0.034175 -0.069709 -2.391779 8 1 0 -0.255128 1.524356 -1.477958 9 6 0 1.509025 -1.145953 -1.382754 10 1 0 1.963665 -1.632859 -2.227905 11 6 0 1.775082 0.180104 -1.190658 12 1 0 2.453381 0.687196 -1.852879 13 1 0 1.365883 0.787999 -0.418652 14 6 0 0.673551 -1.892352 -0.568384 15 1 0 0.212108 -1.399299 0.243460 16 1 0 0.466100 -2.902413 -0.828481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075438 0.000000 3 C 1.386244 2.117801 0.000000 4 H 2.123812 2.409810 1.076158 0.000000 5 H 2.205694 3.111277 1.062542 1.786632 0.000000 6 C 1.360289 2.110584 2.403507 3.359559 2.782421 7 H 2.064373 3.022693 2.581148 3.648474 2.529080 8 H 2.123284 2.453772 3.372605 4.238673 3.839550 9 C 3.025529 3.847450 3.088714 3.943054 2.884225 10 H 3.853702 4.776359 3.729666 4.609134 3.232499 11 C 3.117292 3.730212 3.725956 4.607769 3.808840 12 H 3.996809 4.620895 4.654602 5.596263 4.634201 13 H 2.848759 3.168061 3.733669 4.499412 4.101300 14 C 2.610099 3.336800 2.233247 2.835443 2.146360 15 H 2.176605 2.605591 2.060388 2.453168 2.463094 16 H 3.237563 4.011929 2.397737 2.818048 1.947574 6 7 8 9 10 6 C 0.000000 7 H 1.059173 0.000000 8 H 1.063908 1.850657 0.000000 9 C 2.599553 2.134924 3.201851 0.000000 10 H 3.305932 2.541979 3.931090 1.076129 0.000000 11 C 2.328672 2.185979 2.451797 1.366058 2.097207 12 H 2.959630 2.655419 2.859619 2.115008 2.400650 13 H 2.232133 2.566915 2.071721 2.165677 3.080794 14 C 2.859549 2.673513 3.655634 1.385037 2.117956 15 H 2.751836 2.961916 3.424814 2.095412 3.038115 16 H 3.619847 3.273895 4.531918 2.116616 2.410986 11 12 13 14 15 11 C 0.000000 12 H 1.075066 0.000000 13 H 1.064413 1.802726 0.000000 14 C 2.428100 3.387003 2.772368 0.000000 15 H 2.644636 3.710984 2.560051 1.055993 0.000000 16 H 3.368459 4.228944 3.820565 1.063443 1.863578 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 -1.311179 -0.739776 -0.212911 2 1 0 -1.779389 -1.191875 -1.069038 3 6 0 -1.767169 0.501656 0.202530 4 1 0 -2.581269 0.958160 -0.333158 5 1 0 -1.426407 1.082573 1.024365 6 6 0 -0.259271 -1.361050 0.385331 7 1 0 0.204864 -0.843456 1.184407 8 1 0 0.142065 -2.271781 0.009301 9 6 0 1.315122 0.700406 0.213986 10 1 0 1.805433 1.128094 1.071151 11 6 0 1.794950 -0.482829 -0.271643 12 1 0 2.661661 -0.930230 0.180479 13 1 0 1.384421 -1.028896 -1.087885 14 6 0 0.224310 1.368296 -0.317407 15 1 0 -0.265674 0.927646 -1.142552 16 1 0 -0.126290 2.249552 0.163610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3702340 3.2271176 2.2446523 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 229.0634994098 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.010081 0.001074 0.008977 Ang= -1.55 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=4724171. 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) = -231.516710592 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0002 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 -0.017793250 0.016075884 -0.021719927 2 1 0.000504061 -0.001515078 0.001210296 3 6 0.012505155 -0.002354874 0.005721220 4 1 0.005532760 -0.001316873 0.003779843 5 1 -0.020435174 0.012809540 -0.023230310 6 6 -0.003993845 0.006675754 0.000393697 7 1 -0.019124775 0.017414934 -0.022380723 8 1 -0.010976724 0.009273511 -0.013424884 9 6 0.016213611 -0.015968778 0.019662663 10 1 -0.000559942 0.000804607 -0.000893678 11 6 -0.006462720 -0.000382492 -0.002028791 12 1 -0.004671303 0.001675077 -0.003643636 13 1 0.014769840 -0.009511510 0.017165154 14 6 -0.002516626 -0.002892184 -0.005853164 15 1 0.024016037 -0.018814026 0.027775986 16 1 0.012992896 -0.011973493 0.017466254 ------------------------------------------------------------------- Cartesian Forces: Max 0.027775986 RMS 0.012904009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030206450 RMS 0.006297847 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13343 0.00485 0.00794 0.01014 0.01703 Eigenvalues --- 0.01723 0.01834 0.01969 0.02124 0.02194 Eigenvalues --- 0.02466 0.02781 0.03149 0.03385 0.04211 Eigenvalues --- 0.04572 0.05014 0.08288 0.08492 0.08676 Eigenvalues --- 0.09201 0.09970 0.11110 0.12007 0.12478 Eigenvalues --- 0.14476 0.14764 0.18634 0.25183 0.29911 Eigenvalues --- 0.30864 0.35641 0.37468 0.38047 0.39139 Eigenvalues --- 0.39247 0.39346 0.40207 0.40235 0.42225 Eigenvalues --- 0.47355 0.51441 Eigenvectors required to have negative eigenvalues: R3 R14 D28 D6 D39 1 0.27555 -0.27091 0.22543 0.21914 -0.20362 R13 R2 D5 D22 D27 1 0.19876 -0.18838 0.17270 -0.16722 0.16541 RFO step: Lambda0=2.502022546D-07 Lambda=-4.83315892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.03939413 RMS(Int)= 0.00085564 Iteration 2 RMS(Cart)= 0.00105519 RMS(Int)= 0.00045831 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00045831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 0.00001 0.00000 0.00013 0.00013 2.03242 R2 2.61962 0.00061 0.00000 0.00030 0.00024 2.61986 R3 2.57057 -0.00003 0.00000 0.00276 0.00283 2.57341 R4 4.11319 0.03021 0.00000 0.14967 0.14968 4.26287 R5 2.03364 0.00002 0.00000 -0.00015 -0.00015 2.03349 R6 2.00791 0.00197 0.00000 -0.00122 -0.00132 2.00660 R7 3.68038 0.02082 0.00000 0.10746 0.10744 3.78782 R8 2.00155 0.00075 0.00000 -0.00019 -0.00003 2.00151 R9 2.01049 -0.00081 0.00000 0.00061 0.00074 2.01124 R10 4.03442 0.02898 0.00000 0.15114 0.15123 4.18565 R11 3.91499 0.01926 0.00000 0.10698 0.10693 4.02192 R12 2.03359 0.00010 0.00000 -0.00006 -0.00006 2.03353 R13 2.58148 0.00014 0.00000 -0.00189 -0.00202 2.57945 R14 2.61734 -0.00048 0.00000 0.00028 0.00021 2.61755 R15 2.03158 0.00009 0.00000 0.00018 0.00018 2.03177 R16 2.01145 0.00136 0.00000 -0.00092 -0.00111 2.01034 R17 1.99554 0.00085 0.00000 -0.00091 -0.00079 1.99475 R18 2.00962 -0.00017 0.00000 0.00126 0.00132 2.01094 A1 2.06217 -0.00064 0.00000 -0.00024 -0.00035 2.06182 A2 2.08837 -0.00092 0.00000 -0.00212 -0.00205 2.08632 A3 1.76314 -0.00486 0.00000 -0.04374 -0.04330 1.71984 A4 2.13126 0.00152 0.00000 0.00170 0.00167 2.13293 A5 1.15924 -0.00312 0.00000 -0.02140 -0.02141 1.13783 A6 1.73784 0.00729 0.00000 0.05177 0.05171 1.78955 A7 2.07093 -0.00096 0.00000 -0.00029 0.00009 2.07102 A8 2.23434 0.00187 0.00000 -0.00057 -0.00208 2.23226 A9 1.97763 -0.00095 0.00000 -0.00007 0.00030 1.97793 A10 1.77199 -0.00463 0.00000 -0.05772 -0.05780 1.71419 A11 2.03473 -0.00260 0.00000 0.00038 0.00101 2.03573 A12 2.12614 0.00178 0.00000 -0.00433 -0.00421 2.12193 A13 2.11726 0.00064 0.00000 0.00517 0.00435 2.12161 A14 1.81146 -0.00310 0.00000 -0.04855 -0.04831 1.76315 A15 1.47047 -0.00313 0.00000 -0.02529 -0.02498 1.44549 A16 1.73381 -0.00354 0.00000 -0.03653 -0.03632 1.69749 A17 1.28480 -0.00449 0.00000 -0.02591 -0.02575 1.25906 A18 1.68458 0.00726 0.00000 0.04687 0.04667 1.73125 A19 2.05711 -0.00024 0.00000 0.00016 -0.00008 2.05703 A20 2.06325 -0.00040 0.00000 0.00225 0.00236 2.06561 A21 2.16268 0.00064 0.00000 -0.00264 -0.00260 2.16008 A22 2.08764 -0.00083 0.00000 -0.00001 0.00034 2.08798 A23 2.19137 0.00200 0.00000 0.00316 0.00230 2.19367 A24 2.00417 -0.00117 0.00000 -0.00321 -0.00286 2.00131 A25 1.70413 -0.00142 0.00000 -0.03198 -0.03203 1.67210 A26 2.05331 -0.00169 0.00000 0.00287 0.00357 2.05688 A27 2.07798 0.00208 0.00000 0.00190 0.00207 2.08005 A28 2.14869 -0.00039 0.00000 -0.00168 -0.00330 2.14540 A29 1.78115 -0.00486 0.00000 -0.06092 -0.06065 1.72051 A30 1.49417 -0.00237 0.00000 -0.02530 -0.02543 1.46874 D1 0.01896 0.00102 0.00000 0.01787 0.01796 0.03692 D2 3.13326 -0.00095 0.00000 -0.02727 -0.02710 3.10616 D3 3.10374 0.00024 0.00000 0.00447 0.00448 3.10822 D4 -0.06514 -0.00172 0.00000 -0.04067 -0.04058 -0.10572 D5 1.59273 -0.00627 0.00000 -0.04659 -0.04670 1.54603 D6 -1.57615 -0.00823 0.00000 -0.09172 -0.09176 -1.66791 D7 3.07420 -0.00036 0.00000 0.00992 0.00984 3.08404 D8 0.03929 0.00151 0.00000 -0.00327 -0.00328 0.03601 D9 -0.00976 0.00042 0.00000 0.02345 0.02345 0.01369 D10 -3.04467 0.00229 0.00000 0.01026 0.01033 -3.03434 D11 1.17865 0.00106 0.00000 0.02953 0.02905 1.20770 D12 -1.85626 0.00293 0.00000 0.01634 0.01593 -1.84033 D13 -3.11419 -0.00171 0.00000 -0.00571 -0.00570 -3.11990 D14 1.14317 -0.00290 0.00000 -0.02247 -0.02403 1.11913 D15 -0.96817 -0.00180 0.00000 -0.00461 -0.00565 -0.97382 D16 1.65053 0.00942 0.00000 0.08818 0.08806 1.73859 D17 -1.51714 0.00754 0.00000 0.04505 0.04501 -1.47213 D18 -0.79824 -0.00044 0.00000 -0.01175 -0.00987 -0.80811 D19 -1.29719 0.00631 0.00000 0.03764 0.03755 -1.25964 D20 1.73830 0.00453 0.00000 0.05013 0.05011 1.78841 D21 1.58217 -0.00722 0.00000 -0.04866 -0.04887 1.53330 D22 -1.44773 -0.00507 0.00000 -0.06214 -0.06241 -1.51013 D23 -3.07402 0.00075 0.00000 -0.00395 -0.00425 -3.07827 D24 -1.04167 0.00120 0.00000 0.00425 0.00532 -1.03636 D25 1.11355 0.00011 0.00000 -0.00999 -0.00945 1.10411 D26 0.97745 -0.00140 0.00000 -0.00951 -0.01066 0.96679 D27 -1.65067 0.00545 0.00000 0.04854 0.04856 -1.60211 D28 1.49520 0.00574 0.00000 0.06865 0.06866 1.56385 D29 -0.04398 -0.00094 0.00000 -0.00747 -0.00751 -0.05148 D30 3.10189 -0.00065 0.00000 0.01265 0.01259 3.11448 D31 3.11683 -0.00032 0.00000 0.00695 0.00697 3.12380 D32 -0.02049 -0.00003 0.00000 0.02706 0.02706 0.00657 D33 -1.29394 -0.00121 0.00000 -0.04011 -0.03979 -1.33373 D34 1.76437 -0.00120 0.00000 -0.00019 0.00005 1.76441 D35 -3.11399 -0.00121 0.00000 -0.02551 -0.02546 -3.13945 D36 -0.05569 -0.00121 0.00000 0.01441 0.01438 -0.04131 D37 0.00832 -0.00183 0.00000 -0.03999 -0.04002 -0.03170 D38 3.06662 -0.00183 0.00000 -0.00008 -0.00018 3.06644 D39 -1.62468 -0.00725 0.00000 -0.06166 -0.06159 -1.68627 D40 1.52101 -0.00697 0.00000 -0.04239 -0.04238 1.47863 D41 1.27580 -0.00438 0.00000 -0.01435 -0.01451 1.26128 D42 -1.77886 -0.00450 0.00000 -0.05621 -0.05625 -1.83511 D43 -1.69089 0.00891 0.00000 0.05337 0.05358 -1.63731 D44 1.36260 0.00886 0.00000 0.09584 0.09591 1.45851 Item Value Threshold Converged? Maximum Force 0.030206 0.000450 NO RMS Force 0.006298 0.000300 NO Maximum Displacement 0.113677 0.001800 NO RMS Displacement 0.039930 0.001200 NO Predicted change in Energy=-2.092251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270938 -0.167860 -0.775487 2 1 0 -1.691095 0.335119 0.077271 3 6 0 -1.470935 -1.534748 -0.892267 4 1 0 -2.065517 -2.034827 -0.147730 5 1 0 -1.154474 -2.175517 -1.677623 6 6 0 -0.500275 0.530645 -1.654484 7 1 0 -0.065867 -0.020821 -2.447569 8 1 0 -0.274583 1.559563 -1.502406 9 6 0 1.490826 -1.165296 -1.364573 10 1 0 1.929864 -1.643431 -2.222835 11 6 0 1.741321 0.163313 -1.176852 12 1 0 2.399014 0.680830 -1.851828 13 1 0 1.353890 0.762466 -0.387776 14 6 0 0.675443 -1.919405 -0.536862 15 1 0 0.247339 -1.441981 0.301612 16 1 0 0.475042 -2.933406 -0.789926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075508 0.000000 3 C 1.386369 2.117753 0.000000 4 H 2.123912 2.409868 1.076077 0.000000 5 H 2.204110 3.109809 1.061846 1.786159 0.000000 6 C 1.361788 2.110748 2.406035 3.361836 2.784210 7 H 2.066319 3.023719 2.585567 3.652955 2.533889 8 H 2.122528 2.449725 3.373172 4.238188 3.841319 9 C 2.994869 3.801945 3.021853 3.858026 2.848887 10 H 3.810152 4.724034 3.653445 4.519106 3.177029 11 C 3.056874 3.658391 3.644584 4.514746 3.755866 12 H 3.917568 4.535409 4.561365 5.496434 4.562493 13 H 2.811681 3.109796 3.675778 4.424344 4.072756 14 C 2.629306 3.325739 2.209347 2.770850 2.171526 15 H 2.255813 2.639306 2.094377 2.429543 2.533875 16 H 3.270612 4.015898 2.398655 2.770253 2.004427 6 7 8 9 10 6 C 0.000000 7 H 1.059155 0.000000 8 H 1.064300 1.853242 0.000000 9 C 2.631492 2.214949 3.249696 0.000000 10 H 3.309865 2.581920 3.954462 1.076095 0.000000 11 C 2.321168 2.216881 2.473736 1.364987 2.096176 12 H 2.909876 2.631133 2.835910 2.114334 2.399987 13 H 2.257481 2.621450 2.128306 2.165445 3.080183 14 C 2.938390 2.793737 3.733368 1.385148 2.119490 15 H 2.876889 3.110593 3.540642 2.097376 3.040444 16 H 3.701129 3.394631 4.610459 2.118548 2.415320 11 12 13 14 15 11 C 0.000000 12 H 1.075164 0.000000 13 H 1.063827 1.800666 0.000000 14 C 2.425572 3.385418 2.770370 0.000000 15 H 2.644770 3.711245 2.561113 1.055578 0.000000 16 H 3.367914 4.229895 3.820153 1.064143 1.862163 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 -1.299546 -0.723112 -0.227255 2 1 0 -1.757582 -1.127386 -1.112401 3 6 0 -1.714298 0.524812 0.211701 4 1 0 -2.499906 1.026274 -0.326164 5 1 0 -1.392019 1.053016 1.074634 6 6 0 -0.286403 -1.404767 0.375534 7 1 0 0.167313 -0.939530 1.211899 8 1 0 0.088382 -2.316326 -0.026127 9 6 0 1.303153 0.687127 0.227087 10 1 0 1.784769 1.070376 1.109780 11 6 0 1.748750 -0.500013 -0.278216 12 1 0 2.587434 -0.991827 0.180811 13 1 0 1.349657 -1.002137 -1.126935 14 6 0 0.245148 1.403056 -0.308364 15 1 0 -0.222768 1.018914 -1.173080 16 1 0 -0.086105 2.286005 0.184660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1678992 3.3369096 2.2717094 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 229.1175685403 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.009610 0.000972 0.007994 Ang= -1.44 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=4724241. 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) = -231.537661672 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0005 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 -0.016504915 0.016056474 -0.022026214 2 1 0.000531426 -0.001429527 0.001112761 3 6 0.017925596 -0.004560574 0.007731571 4 1 0.004640312 -0.001144743 0.002811254 5 1 -0.019520532 0.011997605 -0.022350221 6 6 -0.000332510 0.000734751 0.005632984 7 1 -0.016495892 0.015701276 -0.021541898 8 1 -0.009369739 0.008602525 -0.012420164 9 6 0.016798104 -0.012010740 0.018078665 10 1 -0.000663086 0.000600219 -0.000720104 11 6 -0.008120153 -0.000060173 -0.004679716 12 1 -0.004054983 0.001311982 -0.002950187 13 1 0.013561783 -0.008974281 0.016472673 14 6 -0.012397190 0.000722178 -0.008267654 15 1 0.022093198 -0.016575600 0.026796633 16 1 0.011908581 -0.010971373 0.016319618 ------------------------------------------------------------------- Cartesian Forces: Max 0.026796633 RMS 0.012453546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023954290 RMS 0.005351030 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13300 0.00419 0.00852 0.00980 0.01691 Eigenvalues --- 0.01716 0.01834 0.01978 0.02117 0.02188 Eigenvalues --- 0.02451 0.02780 0.03125 0.03372 0.04193 Eigenvalues --- 0.04546 0.04986 0.08137 0.08356 0.08579 Eigenvalues --- 0.09179 0.09888 0.11005 0.11950 0.12446 Eigenvalues --- 0.14358 0.14666 0.18538 0.24996 0.29783 Eigenvalues --- 0.30808 0.35603 0.37366 0.37951 0.39135 Eigenvalues --- 0.39244 0.39338 0.40205 0.40233 0.42213 Eigenvalues --- 0.47262 0.51407 Eigenvectors required to have negative eigenvalues: R3 R14 D6 D28 R13 1 0.27456 -0.27061 0.23459 0.21808 0.19806 D39 R2 D5 D16 D24 1 -0.19699 -0.18814 0.18018 -0.17951 0.16159 RFO step: Lambda0=2.431117435D-04 Lambda=-4.26120812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04023039 RMS(Int)= 0.00095985 Iteration 2 RMS(Cart)= 0.00115008 RMS(Int)= 0.00053585 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00053585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03242 0.00001 0.00000 0.00024 0.00024 2.03266 R2 2.61986 0.00148 0.00000 -0.00426 -0.00434 2.61552 R3 2.57341 -0.00188 0.00000 0.00816 0.00817 2.58158 R4 4.26287 0.02395 0.00000 0.14092 0.14083 4.40370 R5 2.03349 -0.00009 0.00000 -0.00069 -0.00069 2.03280 R6 2.00660 0.00148 0.00000 0.00035 0.00025 2.00685 R7 3.78782 0.01669 0.00000 0.10799 0.10804 3.89586 R8 2.00151 0.00074 0.00000 -0.00038 -0.00028 2.00123 R9 2.01124 -0.00016 0.00000 0.00058 0.00070 2.01194 R10 4.18565 0.02322 0.00000 0.14932 0.14937 4.33502 R11 4.02192 0.01608 0.00000 0.10575 0.10578 4.12769 R12 2.03353 0.00004 0.00000 -0.00024 -0.00024 2.03329 R13 2.57945 -0.00097 0.00000 0.00351 0.00339 2.58284 R14 2.61755 0.00130 0.00000 -0.00583 -0.00585 2.61170 R15 2.03177 0.00000 0.00000 0.00001 0.00001 2.03178 R16 2.01034 0.00133 0.00000 -0.00106 -0.00124 2.00911 R17 1.99475 0.00060 0.00000 0.00056 0.00073 1.99548 R18 2.01094 0.00003 0.00000 0.00208 0.00217 2.01310 A1 2.06182 -0.00030 0.00000 0.00033 0.00034 2.06216 A2 2.08632 -0.00046 0.00000 -0.00611 -0.00607 2.08024 A3 1.71984 -0.00490 0.00000 -0.03932 -0.03875 1.68109 A4 2.13293 0.00069 0.00000 0.00505 0.00493 2.13786 A5 1.13783 -0.00273 0.00000 -0.01688 -0.01723 1.12060 A6 1.78955 0.00656 0.00000 0.04654 0.04655 1.83611 A7 2.07102 -0.00029 0.00000 0.00312 0.00332 2.07434 A8 2.23226 0.00058 0.00000 -0.01166 -0.01325 2.21902 A9 1.97793 -0.00048 0.00000 0.00549 0.00568 1.98361 A10 1.71419 -0.00577 0.00000 -0.05960 -0.06007 1.65412 A11 2.03573 -0.00101 0.00000 0.00634 0.00698 2.04271 A12 2.12193 0.00123 0.00000 -0.00834 -0.00807 2.11386 A13 2.12161 -0.00025 0.00000 0.00456 0.00324 2.12484 A14 1.76315 -0.00395 0.00000 -0.05797 -0.05757 1.70558 A15 1.44549 -0.00256 0.00000 -0.02843 -0.02803 1.41745 A16 1.69749 -0.00341 0.00000 -0.04142 -0.04112 1.65637 A17 1.25906 -0.00313 0.00000 -0.02974 -0.02950 1.22956 A18 1.73125 0.00543 0.00000 0.04507 0.04487 1.77612 A19 2.05703 -0.00032 0.00000 0.00142 0.00110 2.05813 A20 2.06561 -0.00019 0.00000 0.00542 0.00550 2.07111 A21 2.16008 0.00048 0.00000 -0.00759 -0.00766 2.15242 A22 2.08798 -0.00031 0.00000 0.00090 0.00137 2.08934 A23 2.19367 0.00077 0.00000 0.00163 0.00031 2.19398 A24 2.00131 -0.00048 0.00000 -0.00313 -0.00266 1.99865 A25 1.67210 -0.00212 0.00000 -0.04613 -0.04613 1.62597 A26 2.05688 -0.00053 0.00000 0.00500 0.00563 2.06250 A27 2.08005 0.00087 0.00000 0.00784 0.00786 2.08791 A28 2.14540 -0.00026 0.00000 -0.01085 -0.01263 2.13276 A29 1.72051 -0.00568 0.00000 -0.06484 -0.06476 1.65574 A30 1.46874 -0.00231 0.00000 -0.02618 -0.02656 1.44218 D1 0.03692 0.00156 0.00000 0.02605 0.02617 0.06308 D2 3.10616 -0.00187 0.00000 -0.02963 -0.02926 3.07690 D3 3.10822 0.00039 0.00000 0.01378 0.01368 3.12190 D4 -0.10572 -0.00303 0.00000 -0.04191 -0.04174 -0.14746 D5 1.54603 -0.00590 0.00000 -0.03231 -0.03242 1.51361 D6 -1.66791 -0.00932 0.00000 -0.08799 -0.08784 -1.75575 D7 3.08404 0.00032 0.00000 0.01933 0.01924 3.10329 D8 0.03601 0.00065 0.00000 -0.01146 -0.01145 0.02456 D9 0.01369 0.00149 0.00000 0.03151 0.03160 0.04529 D10 -3.03434 0.00182 0.00000 0.00072 0.00090 -3.03344 D11 1.20770 0.00213 0.00000 0.03894 0.03845 1.24615 D12 -1.84033 0.00245 0.00000 0.00815 0.00775 -1.83258 D13 -3.11990 -0.00122 0.00000 -0.00135 -0.00160 -3.12149 D14 1.11913 -0.00324 0.00000 -0.02027 -0.02175 1.09738 D15 -0.97382 -0.00137 0.00000 -0.00713 -0.00815 -0.98197 D16 1.73859 0.00952 0.00000 0.08451 0.08418 1.82277 D17 -1.47213 0.00625 0.00000 0.03127 0.03117 -1.44097 D18 -0.80811 -0.00034 0.00000 -0.01624 -0.01437 -0.82248 D19 -1.25964 0.00461 0.00000 0.03093 0.03076 -1.22888 D20 1.78841 0.00437 0.00000 0.06097 0.06101 1.84942 D21 1.53330 -0.00588 0.00000 -0.04717 -0.04736 1.48594 D22 -1.51013 -0.00550 0.00000 -0.07952 -0.07967 -1.58980 D23 -3.07827 -0.00016 0.00000 -0.00277 -0.00307 -3.08134 D24 -1.03636 0.00059 0.00000 0.01165 0.01316 -1.02319 D25 1.10411 -0.00038 0.00000 -0.00848 -0.00784 1.09627 D26 0.96679 -0.00093 0.00000 -0.01140 -0.01317 0.95362 D27 -1.60211 0.00472 0.00000 0.05539 0.05553 -1.54658 D28 1.56385 0.00579 0.00000 0.08691 0.08699 1.65084 D29 -0.05148 -0.00087 0.00000 -0.00984 -0.00996 -0.06144 D30 3.11448 0.00020 0.00000 0.02168 0.02150 3.13598 D31 3.12380 0.00021 0.00000 0.01665 0.01657 3.14037 D32 0.00657 0.00128 0.00000 0.04817 0.04803 0.05460 D33 -1.33373 -0.00268 0.00000 -0.04807 -0.04781 -1.38154 D34 1.76441 -0.00067 0.00000 0.00131 0.00163 1.76604 D35 -3.13945 -0.00185 0.00000 -0.02779 -0.02789 3.11584 D36 -0.04131 0.00016 0.00000 0.02158 0.02154 -0.01977 D37 -0.03170 -0.00294 0.00000 -0.05447 -0.05469 -0.08639 D38 3.06644 -0.00092 0.00000 -0.00510 -0.00525 3.06119 D39 -1.68627 -0.00637 0.00000 -0.07585 -0.07577 -1.76204 D40 1.47863 -0.00534 0.00000 -0.04575 -0.04579 1.43284 D41 1.26128 -0.00312 0.00000 -0.00713 -0.00735 1.25394 D42 -1.83511 -0.00524 0.00000 -0.05901 -0.05869 -1.89380 D43 -1.63731 0.00762 0.00000 0.04823 0.04846 -1.58886 D44 1.45851 0.00974 0.00000 0.10069 0.10046 1.55897 Item Value Threshold Converged? Maximum Force 0.023954 0.000450 NO RMS Force 0.005351 0.000300 NO Maximum Displacement 0.130517 0.001800 NO RMS Displacement 0.040839 0.001200 NO Predicted change in Energy=-1.875919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244562 -0.156834 -0.792923 2 1 0 -1.644236 0.340794 0.072883 3 6 0 -1.429841 -1.523943 -0.904013 4 1 0 -2.014023 -2.031018 -0.156510 5 1 0 -1.146181 -2.145467 -1.717059 6 6 0 -0.498225 0.557570 -1.686719 7 1 0 -0.091768 0.026340 -2.507741 8 1 0 -0.288824 1.589325 -1.528111 9 6 0 1.472286 -1.185527 -1.346917 10 1 0 1.893741 -1.652067 -2.220087 11 6 0 1.698877 0.149631 -1.162255 12 1 0 2.329947 0.683159 -1.850072 13 1 0 1.339155 0.733506 -0.349834 14 6 0 0.676384 -1.943590 -0.509092 15 1 0 0.286179 -1.484432 0.358069 16 1 0 0.480145 -2.962803 -0.748955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075636 0.000000 3 C 1.384073 2.116019 0.000000 4 H 2.123595 2.411401 1.075711 0.000000 5 H 2.195078 3.103779 1.061978 1.789290 0.000000 6 C 1.366112 2.111050 2.411065 3.367487 2.779780 7 H 2.074389 3.027980 2.601108 3.668252 2.540415 8 H 2.122029 2.441138 3.373998 4.238453 3.836591 9 C 2.957428 3.749426 2.955171 3.779719 2.813336 10 H 3.757854 4.663313 3.576963 4.435378 3.120514 11 C 2.982308 3.569105 3.557587 4.421808 3.697247 12 H 3.821030 4.428216 4.461204 5.394904 4.483557 13 H 2.768506 3.038673 3.615320 4.350146 4.041619 14 C 2.638767 3.307927 2.183633 2.714820 2.195832 15 H 2.330336 2.671943 2.130525 2.419602 2.606679 16 H 3.293935 4.012750 2.396332 2.727652 2.061601 6 7 8 9 10 6 C 0.000000 7 H 1.059005 0.000000 8 H 1.064671 1.855109 0.000000 9 C 2.652690 2.293991 3.291526 0.000000 10 H 3.299770 2.615729 3.968507 1.075969 0.000000 11 C 2.295372 2.243199 2.481436 1.366781 2.098356 12 H 2.835668 2.593963 2.789760 2.116774 2.404260 13 H 2.279075 2.684062 2.184280 2.166699 3.081618 14 C 3.003716 2.909515 3.801515 1.382053 2.120011 15 H 2.994364 3.261617 3.651888 2.098374 3.042901 16 H 3.772219 3.515023 4.681909 2.121465 2.424977 11 12 13 14 15 11 C 0.000000 12 H 1.075171 0.000000 13 H 1.063173 1.798588 0.000000 14 C 2.419440 3.381169 2.762512 0.000000 15 H 2.641451 3.708278 2.555217 1.055962 0.000000 16 H 3.367993 4.234060 3.815744 1.065289 1.857070 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 -1.281394 -0.705111 -0.239941 2 1 0 -1.723959 -1.069366 -1.150131 3 6 0 -1.663314 0.544071 0.217597 4 1 0 -2.428109 1.080659 -0.315614 5 1 0 -1.361724 1.016280 1.119738 6 6 0 -0.303026 -1.441065 0.366220 7 1 0 0.133956 -1.033609 1.240587 8 1 0 0.041647 -2.354293 -0.058915 9 6 0 1.288777 0.677162 0.239564 10 1 0 1.758671 1.014211 1.146927 11 6 0 1.694657 -0.517555 -0.285795 12 1 0 2.500293 -1.057543 0.178269 13 1 0 1.312971 -0.968364 -1.169777 14 6 0 0.263645 1.433285 -0.296582 15 1 0 -0.176032 1.107955 -1.199854 16 1 0 -0.053785 2.319344 0.202395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9991027 3.4662435 2.3080535 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 229.5008402603 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.008968 0.000874 0.007067 Ang= -1.31 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=4724312. 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) = -231.556275024 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0007 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 -0.016174524 0.017049350 -0.022161420 2 1 0.000590356 -0.001343453 0.001075011 3 6 0.020695384 -0.005748261 0.007329821 4 1 0.003849185 -0.001116311 0.002078961 5 1 -0.018571348 0.010770462 -0.020173306 6 6 0.003368014 -0.004652817 0.011099304 7 1 -0.014843183 0.013922200 -0.020551789 8 1 -0.008177990 0.008098245 -0.011752425 9 6 0.018020366 -0.007444883 0.016148965 10 1 -0.000813460 0.000447763 -0.000581555 11 6 -0.010277170 -0.000070790 -0.007440030 12 1 -0.003145807 0.000832929 -0.002144670 13 1 0.012794230 -0.008396313 0.015857716 14 6 -0.019056538 0.001736442 -0.007956840 15 1 0.020508943 -0.014520988 0.024647647 16 1 0.011233542 -0.009563575 0.014524607 ------------------------------------------------------------------- Cartesian Forces: Max 0.024647647 RMS 0.012174419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019562535 RMS 0.004663911 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13046 0.00401 0.00899 0.00995 0.01682 Eigenvalues --- 0.01713 0.01832 0.01986 0.02099 0.02183 Eigenvalues --- 0.02445 0.02776 0.03110 0.03353 0.04226 Eigenvalues --- 0.04508 0.04962 0.07908 0.08243 0.08443 Eigenvalues --- 0.09147 0.09802 0.10872 0.11870 0.12397 Eigenvalues --- 0.14228 0.14546 0.18443 0.24835 0.29622 Eigenvalues --- 0.30719 0.35562 0.37218 0.37829 0.39132 Eigenvalues --- 0.39244 0.39329 0.40202 0.40230 0.42201 Eigenvalues --- 0.47163 0.51370 Eigenvectors required to have negative eigenvalues: R3 R14 D6 D28 D16 1 0.27078 -0.26789 0.25660 0.20221 -0.20056 R13 D5 R2 D39 D24 1 0.19630 0.18829 -0.18663 -0.18350 0.16635 RFO step: Lambda0=1.095091917D-03 Lambda=-3.64791898D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.04042105 RMS(Int)= 0.00103806 Iteration 2 RMS(Cart)= 0.00116496 RMS(Int)= 0.00062040 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00062040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00002 0.00000 0.00032 0.00032 2.03298 R2 2.61552 0.00243 0.00000 -0.01103 -0.01111 2.60441 R3 2.58158 -0.00404 0.00000 0.01399 0.01388 2.59546 R4 4.40370 0.01956 0.00000 0.13439 0.13418 4.53788 R5 2.03280 -0.00012 0.00000 -0.00096 -0.00096 2.03184 R6 2.00685 0.00101 0.00000 0.00229 0.00223 2.00908 R7 3.89586 0.01397 0.00000 0.11411 0.11423 4.01010 R8 2.00123 0.00110 0.00000 -0.00020 -0.00016 2.00107 R9 2.01194 0.00047 0.00000 0.00050 0.00053 2.01247 R10 4.33502 0.01841 0.00000 0.14417 0.14412 4.47913 R11 4.12769 0.01341 0.00000 0.10348 0.10364 4.23133 R12 2.03329 -0.00004 0.00000 -0.00044 -0.00044 2.03285 R13 2.58284 -0.00228 0.00000 0.01049 0.01047 2.59331 R14 2.61170 0.00337 0.00000 -0.01235 -0.01225 2.59946 R15 2.03178 -0.00006 0.00000 -0.00020 -0.00020 2.03158 R16 2.00911 0.00158 0.00000 -0.00101 -0.00115 2.00795 R17 1.99548 0.00051 0.00000 0.00253 0.00268 1.99816 R18 2.01310 -0.00004 0.00000 0.00256 0.00265 2.01576 A1 2.06216 0.00006 0.00000 0.00079 0.00091 2.06308 A2 2.08024 -0.00001 0.00000 -0.00905 -0.00899 2.07125 A3 1.68109 -0.00463 0.00000 -0.03066 -0.03016 1.65093 A4 2.13786 -0.00016 0.00000 0.00745 0.00721 2.14507 A5 1.12060 -0.00235 0.00000 -0.01049 -0.01101 1.10959 A6 1.83611 0.00559 0.00000 0.03422 0.03425 1.87036 A7 2.07434 0.00018 0.00000 0.00549 0.00550 2.07984 A8 2.21902 -0.00025 0.00000 -0.01987 -0.02114 2.19788 A9 1.98361 -0.00032 0.00000 0.00882 0.00880 1.99241 A10 1.65412 -0.00627 0.00000 -0.05267 -0.05332 1.60079 A11 2.04271 0.00030 0.00000 0.01127 0.01170 2.05441 A12 2.11386 0.00109 0.00000 -0.01001 -0.00969 2.10417 A13 2.12484 -0.00132 0.00000 0.00196 -0.00025 2.12459 A14 1.70558 -0.00451 0.00000 -0.06650 -0.06590 1.63968 A15 1.41745 -0.00206 0.00000 -0.03230 -0.03186 1.38560 A16 1.65637 -0.00310 0.00000 -0.04566 -0.04521 1.61116 A17 1.22956 -0.00205 0.00000 -0.03465 -0.03435 1.19521 A18 1.77612 0.00375 0.00000 0.04238 0.04218 1.81830 A19 2.05813 -0.00041 0.00000 0.00254 0.00205 2.06018 A20 2.07111 -0.00018 0.00000 0.00813 0.00809 2.07920 A21 2.15242 0.00050 0.00000 -0.01276 -0.01296 2.13946 A22 2.08934 0.00003 0.00000 0.00158 0.00208 2.09143 A23 2.19398 -0.00029 0.00000 -0.00128 -0.00329 2.19069 A24 1.99865 0.00017 0.00000 -0.00249 -0.00197 1.99668 A25 1.62597 -0.00269 0.00000 -0.06487 -0.06473 1.56124 A26 2.06250 0.00017 0.00000 0.00582 0.00630 2.06880 A27 2.08791 -0.00002 0.00000 0.01295 0.01286 2.10077 A28 2.13276 -0.00017 0.00000 -0.01904 -0.02048 2.11228 A29 1.65574 -0.00586 0.00000 -0.06180 -0.06186 1.59388 A30 1.44218 -0.00211 0.00000 -0.02520 -0.02566 1.41653 D1 0.06308 0.00187 0.00000 0.03075 0.03087 0.09395 D2 3.07690 -0.00216 0.00000 -0.02541 -0.02495 3.05195 D3 3.12190 0.00033 0.00000 0.01897 0.01881 3.14071 D4 -0.14746 -0.00371 0.00000 -0.03719 -0.03701 -0.18447 D5 1.51361 -0.00541 0.00000 -0.01462 -0.01472 1.49890 D6 -1.75575 -0.00945 0.00000 -0.07079 -0.07053 -1.82629 D7 3.10329 0.00102 0.00000 0.03197 0.03195 3.13523 D8 0.02456 -0.00022 0.00000 -0.02518 -0.02511 -0.00054 D9 0.04529 0.00258 0.00000 0.04341 0.04360 0.08889 D10 -3.03344 0.00134 0.00000 -0.01374 -0.01345 -3.04689 D11 1.24615 0.00302 0.00000 0.05106 0.05070 1.29685 D12 -1.83258 0.00178 0.00000 -0.00609 -0.00635 -1.83893 D13 -3.12149 -0.00091 0.00000 0.00391 0.00357 -3.11792 D14 1.09738 -0.00356 0.00000 -0.01339 -0.01451 1.08287 D15 -0.98197 -0.00104 0.00000 -0.00748 -0.00819 -0.99016 D16 1.82277 0.00888 0.00000 0.06769 0.06723 1.89001 D17 -1.44097 0.00505 0.00000 0.01392 0.01377 -1.42720 D18 -0.82248 0.00005 0.00000 -0.01717 -0.01575 -0.83823 D19 -1.22888 0.00258 0.00000 0.01471 0.01449 -1.21439 D20 1.84942 0.00392 0.00000 0.07179 0.07190 1.92132 D21 1.48594 -0.00424 0.00000 -0.03945 -0.03967 1.44626 D22 -1.58980 -0.00560 0.00000 -0.09962 -0.09947 -1.68928 D23 -3.08134 -0.00078 0.00000 0.00231 0.00205 -3.07929 D24 -1.02319 0.00009 0.00000 0.02446 0.02655 -0.99664 D25 1.09627 -0.00052 0.00000 -0.00226 -0.00149 1.09477 D26 0.95362 -0.00032 0.00000 -0.01188 -0.01461 0.93901 D27 -1.54658 0.00371 0.00000 0.05938 0.05968 -1.48690 D28 1.65084 0.00570 0.00000 0.11010 0.11027 1.76111 D29 -0.06144 -0.00101 0.00000 -0.01597 -0.01622 -0.07766 D30 3.13598 0.00098 0.00000 0.03475 0.03437 -3.11283 D31 3.14037 0.00055 0.00000 0.02483 0.02456 -3.11826 D32 0.05460 0.00254 0.00000 0.07555 0.07515 0.12975 D33 -1.38154 -0.00349 0.00000 -0.04966 -0.04950 -1.43104 D34 1.76604 -0.00040 0.00000 -0.00083 -0.00044 1.76560 D35 3.11584 -0.00201 0.00000 -0.02380 -0.02409 3.09175 D36 -0.01977 0.00108 0.00000 0.02503 0.02497 0.00520 D37 -0.08639 -0.00359 0.00000 -0.06508 -0.06550 -0.15189 D38 3.06119 -0.00050 0.00000 -0.01625 -0.01644 3.04474 D39 -1.76204 -0.00569 0.00000 -0.09630 -0.09624 -1.85828 D40 1.43284 -0.00379 0.00000 -0.04800 -0.04817 1.38466 D41 1.25394 -0.00229 0.00000 -0.00391 -0.00410 1.24984 D42 -1.89380 -0.00546 0.00000 -0.05395 -0.05337 -1.94718 D43 -1.58886 0.00658 0.00000 0.04103 0.04114 -1.54772 D44 1.55897 0.00980 0.00000 0.09180 0.09134 1.65031 Item Value Threshold Converged? Maximum Force 0.019563 0.000450 NO RMS Force 0.004664 0.000300 NO Maximum Displacement 0.162078 0.001800 NO RMS Displacement 0.041023 0.001200 NO Predicted change in Energy=-1.620216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214511 -0.150185 -0.809249 2 1 0 -1.593494 0.348773 0.065262 3 6 0 -1.394966 -1.512692 -0.911385 4 1 0 -1.979757 -2.021139 -0.166022 5 1 0 -1.140957 -2.114480 -1.750215 6 6 0 -0.482005 0.575494 -1.716557 7 1 0 -0.111428 0.067825 -2.568762 8 1 0 -0.294373 1.611442 -1.556165 9 6 0 1.457387 -1.206222 -1.330320 10 1 0 1.859274 -1.657311 -2.220387 11 6 0 1.646599 0.140686 -1.147831 12 1 0 2.244179 0.696420 -1.847706 13 1 0 1.323614 0.700752 -0.304595 14 6 0 0.682320 -1.966515 -0.485675 15 1 0 0.330118 -1.527073 0.409255 16 1 0 0.487052 -2.991131 -0.708981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075806 0.000000 3 C 1.378194 2.111470 0.000000 4 H 2.121276 2.412297 1.075204 0.000000 5 H 2.179285 3.093278 1.063159 1.794983 0.000000 6 C 1.373456 2.112271 2.417089 3.374896 2.769713 7 H 2.088110 3.035380 2.625338 3.691555 2.548020 8 H 2.123174 2.431270 3.374501 4.238946 3.825815 9 C 2.919891 3.697775 2.899197 3.719360 2.784355 10 H 3.702822 4.601106 3.510623 4.369318 3.071067 11 C 2.895720 3.465992 3.469969 4.334501 3.635810 12 H 3.709133 4.302098 4.358927 5.296680 4.401115 13 H 2.724123 2.961454 3.557837 4.282541 4.011167 14 C 2.646076 3.292935 2.168479 2.681756 2.223802 15 H 2.401343 2.708767 2.172604 2.431165 2.678137 16 H 3.313057 4.010373 2.401821 2.705704 2.122051 6 7 8 9 10 6 C 0.000000 7 H 1.058918 0.000000 8 H 1.064951 1.855148 0.000000 9 C 2.661753 2.370255 3.325492 0.000000 10 H 3.274270 2.642181 3.970406 1.075738 0.000000 11 C 2.245765 2.261639 2.469257 1.372321 2.104376 12 H 2.732014 2.542427 2.714131 2.122917 2.413936 13 H 2.295558 2.754340 2.239121 2.169460 3.085069 14 C 3.054919 3.017917 3.860266 1.375572 2.118975 15 H 3.098291 3.406941 3.755415 2.097571 3.044716 16 H 3.830809 3.629625 4.744684 2.124503 2.438528 11 12 13 14 15 11 C 0.000000 12 H 1.075066 0.000000 13 H 1.062562 1.796844 0.000000 14 C 2.410100 3.374278 2.749247 0.000000 15 H 2.634210 3.701544 2.541619 1.057381 0.000000 16 H 3.368296 4.240545 3.807015 1.066693 1.848930 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 -1.261444 -0.684245 -0.250318 2 1 0 -1.686106 -1.017451 -1.180905 3 6 0 -1.619621 0.560545 0.220456 4 1 0 -2.372293 1.122143 -0.303145 5 1 0 -1.337246 0.978559 1.156316 6 6 0 -0.309645 -1.466174 0.357175 7 1 0 0.102333 -1.120777 1.269470 8 1 0 0.000197 -2.383928 -0.085370 9 6 0 1.277423 0.668037 0.250933 10 1 0 1.733632 0.955825 1.181666 11 6 0 1.630406 -0.541052 -0.293836 12 1 0 2.395883 -1.134646 0.172486 13 1 0 1.273855 -0.930277 -1.216015 14 6 0 0.287954 1.460520 -0.283036 15 1 0 -0.121981 1.193739 -1.220498 16 1 0 -0.018711 2.351026 0.217753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8643754 3.6048976 2.3492524 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 230.1013450834 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008080 0.000730 0.007282 Ang= -1.25 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=4724419. 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) = -231.572217083 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0008 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 -0.017115673 0.017445969 -0.021080313 2 1 0.000667230 -0.001196763 0.001049012 3 6 0.018840035 -0.005303492 0.004702167 4 1 0.003460431 -0.001249488 0.001756296 5 1 -0.016851359 0.009212261 -0.016651315 6 6 0.009536101 -0.009053962 0.015865462 7 1 -0.014120829 0.011988725 -0.019421489 8 1 -0.007522055 0.007784677 -0.011227149 9 6 0.018409420 -0.003955514 0.014182596 10 1 -0.000969448 0.000361472 -0.000482958 11 6 -0.014093387 0.000971501 -0.010509163 12 1 -0.001650125 0.000222149 -0.001079156 13 1 0.012533834 -0.007696838 0.015286680 14 6 -0.019911592 0.000845435 -0.005503524 15 1 0.018302869 -0.012500837 0.021129782 16 1 0.010484550 -0.007875293 0.011983073 ------------------------------------------------------------------- Cartesian Forces: Max 0.021129782 RMS 0.011639075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016653480 RMS 0.004056567 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12638 0.00290 0.00783 0.01105 0.01675 Eigenvalues --- 0.01710 0.01840 0.01984 0.02070 0.02197 Eigenvalues --- 0.02455 0.02760 0.03157 0.03347 0.04274 Eigenvalues --- 0.04466 0.05003 0.07633 0.08090 0.08331 Eigenvalues --- 0.09100 0.09711 0.10703 0.11773 0.12333 Eigenvalues --- 0.14104 0.14400 0.18354 0.24674 0.29439 Eigenvalues --- 0.30576 0.35521 0.37017 0.37688 0.39130 Eigenvalues --- 0.39249 0.39321 0.40199 0.40227 0.42186 Eigenvalues --- 0.47070 0.51329 Eigenvectors required to have negative eigenvalues: D6 R3 R14 D16 R13 1 0.27510 0.26603 -0.26370 -0.21826 0.19438 D5 D28 R2 D44 D24 1 0.19234 0.18437 -0.18431 -0.18045 0.16870 RFO step: Lambda0=1.652260114D-03 Lambda=-3.09967677D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.03929211 RMS(Int)= 0.00122187 Iteration 2 RMS(Cart)= 0.00117220 RMS(Int)= 0.00077472 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00077472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00006 0.00000 0.00023 0.00023 2.03321 R2 2.60441 0.00283 0.00000 -0.01634 -0.01640 2.58801 R3 2.59546 -0.00487 0.00000 0.01652 0.01634 2.61179 R4 4.53788 0.01665 0.00000 0.13479 0.13440 4.67228 R5 2.03184 -0.00007 0.00000 -0.00072 -0.00072 2.03112 R6 2.00908 0.00047 0.00000 0.00330 0.00327 2.01235 R7 4.01010 0.01260 0.00000 0.12646 0.12662 4.13672 R8 2.00107 0.00167 0.00000 0.00144 0.00147 2.00254 R9 2.01247 0.00119 0.00000 0.00109 0.00096 2.01342 R10 4.47913 0.01405 0.00000 0.13327 0.13313 4.61227 R11 4.23133 0.01067 0.00000 0.09850 0.09888 4.33021 R12 2.03285 -0.00011 0.00000 -0.00047 -0.00047 2.03238 R13 2.59331 -0.00257 0.00000 0.01680 0.01695 2.61026 R14 2.59946 0.00465 0.00000 -0.01380 -0.01361 2.58584 R15 2.03158 -0.00010 0.00000 -0.00060 -0.00060 2.03098 R16 2.00795 0.00207 0.00000 0.00012 0.00006 2.00801 R17 1.99816 0.00057 0.00000 0.00396 0.00402 2.00218 R18 2.01576 -0.00030 0.00000 0.00240 0.00247 2.01823 A1 2.06308 0.00037 0.00000 0.00134 0.00145 2.06453 A2 2.07125 0.00043 0.00000 -0.00760 -0.00751 2.06374 A3 1.65093 -0.00397 0.00000 -0.02216 -0.02196 1.62898 A4 2.14507 -0.00097 0.00000 0.00488 0.00454 2.14960 A5 1.10959 -0.00171 0.00000 -0.00395 -0.00427 1.10532 A6 1.87036 0.00396 0.00000 0.01464 0.01463 1.88498 A7 2.07984 0.00045 0.00000 0.00630 0.00633 2.08617 A8 2.19788 -0.00046 0.00000 -0.01892 -0.01963 2.17825 A9 1.99241 -0.00046 0.00000 0.00666 0.00666 1.99907 A10 1.60079 -0.00568 0.00000 -0.03756 -0.03803 1.56277 A11 2.05441 0.00113 0.00000 0.01322 0.01298 2.06739 A12 2.10417 0.00109 0.00000 -0.00450 -0.00464 2.09953 A13 2.12459 -0.00220 0.00000 -0.00823 -0.01183 2.11276 A14 1.63968 -0.00482 0.00000 -0.07444 -0.07382 1.56587 A15 1.38560 -0.00173 0.00000 -0.03715 -0.03693 1.34867 A16 1.61116 -0.00275 0.00000 -0.04507 -0.04437 1.56679 A17 1.19521 -0.00153 0.00000 -0.03925 -0.03913 1.15607 A18 1.81830 0.00268 0.00000 0.03982 0.03969 1.85798 A19 2.06018 -0.00047 0.00000 0.00267 0.00204 2.06222 A20 2.07920 -0.00034 0.00000 0.00579 0.00565 2.08485 A21 2.13946 0.00064 0.00000 -0.01288 -0.01327 2.12619 A22 2.09143 0.00026 0.00000 0.00220 0.00230 2.09373 A23 2.19069 -0.00128 0.00000 -0.01089 -0.01392 2.17677 A24 1.99668 0.00074 0.00000 0.00173 0.00188 1.99856 A25 1.56124 -0.00342 0.00000 -0.08455 -0.08447 1.47677 A26 2.06880 0.00056 0.00000 0.00740 0.00760 2.07640 A27 2.10077 -0.00059 0.00000 0.01057 0.01060 2.11137 A28 2.11228 -0.00011 0.00000 -0.01971 -0.02049 2.09178 A29 1.59388 -0.00527 0.00000 -0.05212 -0.05216 1.54172 A30 1.41653 -0.00171 0.00000 -0.02172 -0.02200 1.39453 D1 0.09395 0.00163 0.00000 0.02521 0.02533 0.11928 D2 3.05195 -0.00174 0.00000 -0.01540 -0.01500 3.03695 D3 3.14071 -0.00033 0.00000 0.00758 0.00745 -3.13503 D4 -0.18447 -0.00369 0.00000 -0.03303 -0.03289 -0.21736 D5 1.49890 -0.00475 0.00000 -0.00644 -0.00654 1.49236 D6 -1.82629 -0.00812 0.00000 -0.04706 -0.04687 -1.87316 D7 3.13523 0.00180 0.00000 0.04790 0.04811 -3.09984 D8 -0.00054 -0.00134 0.00000 -0.04672 -0.04666 -0.04720 D9 0.08889 0.00377 0.00000 0.06514 0.06553 0.15442 D10 -3.04689 0.00063 0.00000 -0.02948 -0.02924 -3.07613 D11 1.29685 0.00391 0.00000 0.06925 0.06926 1.36610 D12 -1.83893 0.00078 0.00000 -0.02536 -0.02551 -1.86444 D13 -3.11792 -0.00063 0.00000 0.00892 0.00874 -3.10918 D14 1.08287 -0.00346 0.00000 -0.00497 -0.00555 1.07732 D15 -0.99016 -0.00067 0.00000 -0.00430 -0.00447 -0.99463 D16 1.89001 0.00706 0.00000 0.04208 0.04166 1.93167 D17 -1.42720 0.00393 0.00000 0.00336 0.00325 -1.42395 D18 -0.83823 0.00053 0.00000 -0.00946 -0.00861 -0.84684 D19 -1.21439 0.00028 0.00000 -0.01376 -0.01391 -1.22830 D20 1.92132 0.00347 0.00000 0.08204 0.08163 2.00295 D21 1.44626 -0.00233 0.00000 -0.02055 -0.02077 1.42549 D22 -1.68928 -0.00560 0.00000 -0.11910 -0.11812 -1.80740 D23 -3.07929 -0.00102 0.00000 0.00765 0.00758 -3.07171 D24 -0.99664 -0.00008 0.00000 0.03680 0.03949 -0.95715 D25 1.09477 -0.00031 0.00000 0.00804 0.00894 1.10371 D26 0.93901 0.00024 0.00000 -0.00842 -0.01230 0.92671 D27 -1.48690 0.00249 0.00000 0.04864 0.04911 -1.43778 D28 1.76111 0.00589 0.00000 0.13261 0.13268 1.89379 D29 -0.07766 -0.00159 0.00000 -0.03193 -0.03231 -0.10997 D30 -3.11283 0.00180 0.00000 0.05204 0.05126 -3.06158 D31 -3.11826 0.00035 0.00000 0.01890 0.01852 -3.09974 D32 0.12975 0.00375 0.00000 0.10287 0.10208 0.23183 D33 -1.43104 -0.00345 0.00000 -0.04225 -0.04209 -1.47313 D34 1.76560 -0.00049 0.00000 -0.00591 -0.00549 1.76010 D35 3.09175 -0.00167 0.00000 -0.01474 -0.01520 3.07655 D36 0.00520 0.00129 0.00000 0.02160 0.02140 0.02660 D37 -0.15189 -0.00364 0.00000 -0.06629 -0.06688 -0.21877 D38 3.04474 -0.00068 0.00000 -0.02995 -0.03029 3.01446 D39 -1.85828 -0.00555 0.00000 -0.11815 -0.11798 -1.97627 D40 1.38466 -0.00230 0.00000 -0.03826 -0.03855 1.34611 D41 1.24984 -0.00192 0.00000 -0.00809 -0.00816 1.24168 D42 -1.94718 -0.00491 0.00000 -0.04368 -0.04333 -1.99050 D43 -1.54772 0.00560 0.00000 0.03464 0.03462 -1.51309 D44 1.65031 0.00860 0.00000 0.07100 0.07063 1.72094 Item Value Threshold Converged? Maximum Force 0.016653 0.000450 NO RMS Force 0.004057 0.000300 NO Maximum Displacement 0.176262 0.001800 NO RMS Displacement 0.039880 0.001200 NO Predicted change in Energy=-1.392793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188303 -0.144925 -0.823412 2 1 0 -1.548308 0.358194 0.056864 3 6 0 -1.372686 -1.498645 -0.918395 4 1 0 -1.962233 -2.006298 -0.176797 5 1 0 -1.141592 -2.084793 -1.776892 6 6 0 -0.451654 0.583781 -1.738038 7 1 0 -0.128216 0.101679 -2.624560 8 1 0 -0.287626 1.625776 -1.587904 9 6 0 1.447315 -1.224220 -1.314317 10 1 0 1.827878 -1.659990 -2.220931 11 6 0 1.585665 0.138789 -1.138164 12 1 0 2.150906 0.716880 -1.846260 13 1 0 1.311972 0.666039 -0.257141 14 6 0 0.696565 -1.989149 -0.463614 15 1 0 0.375741 -1.570384 0.455225 16 1 0 0.503631 -3.018090 -0.675001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075927 0.000000 3 C 1.369517 2.104715 0.000000 4 H 2.117023 2.411795 1.074823 0.000000 5 H 2.162035 3.081601 1.064890 1.799977 0.000000 6 C 1.382102 2.115470 2.420044 3.380508 2.756594 7 H 2.104455 3.045077 2.649668 3.714664 2.554629 8 H 2.128625 2.429268 3.374552 4.241166 3.812255 9 C 2.890042 3.654850 2.860850 3.678398 2.767128 10 H 3.653194 4.545332 3.459226 4.320110 3.032389 11 C 2.806147 3.361252 3.388411 4.255961 3.576342 12 H 3.597115 4.175490 4.264409 5.207755 4.323739 13 H 2.688809 2.893884 3.511481 4.227086 3.987066 14 C 2.661455 3.289433 2.174676 2.674278 2.261121 15 H 2.472464 2.753192 2.224629 2.460812 2.747592 16 H 3.337625 4.018130 2.426627 2.711534 2.189056 6 7 8 9 10 6 C 0.000000 7 H 1.059696 0.000000 8 H 1.065456 1.850118 0.000000 9 C 2.656029 2.440706 3.347738 0.000000 10 H 3.234805 2.663212 3.958830 1.075487 0.000000 11 C 2.169916 2.268951 2.433643 1.381291 2.113447 12 H 2.608207 2.485683 2.615201 2.132105 2.427804 13 H 2.304386 2.827952 2.291449 2.170027 3.087562 14 C 3.092335 3.117934 3.911565 1.368370 2.115745 15 H 3.183616 3.540458 3.850957 2.097469 3.046070 16 H 3.875060 3.732689 4.798434 2.125378 2.447032 11 12 13 14 15 11 C 0.000000 12 H 1.074749 0.000000 13 H 1.062592 1.797691 0.000000 14 C 2.402840 3.368888 2.733382 0.000000 15 H 2.631364 3.698597 2.526971 1.059508 0.000000 16 H 3.369155 4.246806 3.794842 1.068002 1.841092 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 -1.249338 -0.657154 -0.258341 2 1 0 -1.658429 -0.963573 -1.205108 3 6 0 -1.584915 0.579964 0.223848 4 1 0 -2.325904 1.165435 -0.289380 5 1 0 -1.315729 0.951249 1.184929 6 6 0 -0.313422 -1.475552 0.345390 7 1 0 0.063131 -1.196444 1.295791 8 1 0 -0.043627 -2.404356 -0.101524 9 6 0 1.274817 0.651565 0.259585 10 1 0 1.715932 0.890122 1.210994 11 6 0 1.555474 -0.580427 -0.298441 12 1 0 2.276786 -1.228088 0.165594 13 1 0 1.234138 -0.896306 -1.260764 14 6 0 0.329070 1.485694 -0.271667 15 1 0 -0.057018 1.275760 -1.235732 16 1 0 0.040604 2.381664 0.232963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7637071 3.7352980 2.3882630 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 230.7441730196 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= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.006913 0.000554 0.010151 Ang= -1.41 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=4724448. 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) = -231.586088855 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0009 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 -0.019400927 0.013787488 -0.017001169 2 1 0.000712739 -0.000912960 0.000913700 3 6 0.011575378 -0.002665836 0.001748995 4 1 0.003307938 -0.001296033 0.001748060 5 1 -0.013834650 0.007576772 -0.012572151 6 6 0.020895224 -0.010779714 0.016974045 7 1 -0.014304568 0.009928140 -0.017720843 8 1 -0.007826524 0.007395405 -0.010217600 9 6 0.016085369 -0.005260671 0.013197920 10 1 -0.001008403 0.000363275 -0.000461822 11 6 -0.020794458 0.004662310 -0.012757342 12 1 0.000578222 -0.000352171 0.000254103 13 1 0.012825694 -0.006488773 0.014187176 14 6 -0.012820967 0.000624276 -0.004215349 15 1 0.014914108 -0.010320193 0.016657465 16 1 0.009095826 -0.006261315 0.009264810 ------------------------------------------------------------------- Cartesian Forces: Max 0.020895224 RMS 0.010788570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014243050 RMS 0.003404230 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12551 -0.00045 0.00708 0.01120 0.01670 Eigenvalues --- 0.01706 0.01860 0.01967 0.02052 0.02231 Eigenvalues --- 0.02451 0.02733 0.03210 0.03456 0.04209 Eigenvalues --- 0.04420 0.05083 0.07324 0.07825 0.08366 Eigenvalues --- 0.09055 0.09625 0.10497 0.11678 0.12233 Eigenvalues --- 0.13993 0.14217 0.18268 0.24487 0.29259 Eigenvalues --- 0.30352 0.35476 0.36762 0.37537 0.39128 Eigenvalues --- 0.39252 0.39316 0.40196 0.40224 0.42169 Eigenvalues --- 0.46994 0.51292 Eigenvectors required to have negative eigenvalues: D6 R3 R14 D16 R13 1 0.27644 0.26441 -0.26156 -0.21990 0.19579 D5 D28 R2 D44 D24 1 0.19196 0.18882 -0.18394 -0.17990 0.17467 RFO step: Lambda0=3.807440415D-04 Lambda=-2.93498365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.03348528 RMS(Int)= 0.00160372 Iteration 2 RMS(Cart)= 0.00137142 RMS(Int)= 0.00103500 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00103499 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00008 0.00000 -0.00016 -0.00016 2.03305 R2 2.58801 0.00155 0.00000 -0.01174 -0.01178 2.57623 R3 2.61179 -0.00164 0.00000 0.00954 0.00959 2.62138 R4 4.67228 0.01424 0.00000 0.13995 0.13942 4.81170 R5 2.03112 0.00000 0.00000 -0.00012 -0.00012 2.03101 R6 2.01235 0.00019 0.00000 0.00205 0.00197 2.01432 R7 4.13672 0.01224 0.00000 0.14132 0.14134 4.27806 R8 2.00254 0.00190 0.00000 0.00512 0.00521 2.00774 R9 2.01342 0.00197 0.00000 0.00320 0.00314 2.01656 R10 4.61227 0.00988 0.00000 0.11428 0.11436 4.72663 R11 4.33021 0.00725 0.00000 0.09423 0.09467 4.42488 R12 2.03238 -0.00011 0.00000 -0.00002 -0.00002 2.03236 R13 2.61026 0.00020 0.00000 0.01604 0.01613 2.62640 R14 2.58584 0.00256 0.00000 -0.00338 -0.00342 2.58242 R15 2.03098 -0.00005 0.00000 -0.00107 -0.00107 2.02991 R16 2.00801 0.00248 0.00000 0.00392 0.00394 2.01194 R17 2.00218 0.00103 0.00000 0.00340 0.00336 2.00554 R18 2.01823 -0.00042 0.00000 0.00121 0.00126 2.01949 A1 2.06453 0.00043 0.00000 0.00265 0.00255 2.06708 A2 2.06374 0.00068 0.00000 0.00095 0.00081 2.06455 A3 1.62898 -0.00278 0.00000 -0.02036 -0.02038 1.60860 A4 2.14960 -0.00134 0.00000 -0.00713 -0.00749 2.14211 A5 1.10532 -0.00047 0.00000 -0.00279 -0.00294 1.10238 A6 1.88498 0.00122 0.00000 -0.00697 -0.00686 1.87813 A7 2.08617 0.00061 0.00000 0.00627 0.00647 2.09264 A8 2.17825 -0.00039 0.00000 -0.00864 -0.00915 2.16909 A9 1.99907 -0.00049 0.00000 -0.00086 -0.00066 1.99841 A10 1.56277 -0.00382 0.00000 -0.02922 -0.02945 1.53332 A11 2.06739 0.00116 0.00000 0.00987 0.00816 2.07555 A12 2.09953 0.00063 0.00000 0.01198 0.01020 2.10973 A13 2.11276 -0.00220 0.00000 -0.03257 -0.03707 2.07569 A14 1.56587 -0.00485 0.00000 -0.07906 -0.07903 1.48683 A15 1.34867 -0.00162 0.00000 -0.04466 -0.04496 1.30371 A16 1.56679 -0.00252 0.00000 -0.02973 -0.02886 1.53794 A17 1.15607 -0.00187 0.00000 -0.03891 -0.03959 1.11648 A18 1.85798 0.00282 0.00000 0.03497 0.03530 1.89329 A19 2.06222 -0.00039 0.00000 0.00205 0.00180 2.06402 A20 2.08485 -0.00047 0.00000 -0.00621 -0.00622 2.07863 A21 2.12619 0.00060 0.00000 -0.00151 -0.00212 2.12407 A22 2.09373 0.00033 0.00000 0.00161 0.00026 2.09398 A23 2.17677 -0.00223 0.00000 -0.03253 -0.03659 2.14019 A24 1.99856 0.00106 0.00000 0.01164 0.01022 2.00878 A25 1.47677 -0.00463 0.00000 -0.09109 -0.09207 1.38469 A26 2.07640 0.00087 0.00000 0.01168 0.01145 2.08785 A27 2.11137 -0.00061 0.00000 -0.00421 -0.00385 2.10751 A28 2.09178 -0.00041 0.00000 -0.00959 -0.01003 2.08175 A29 1.54172 -0.00406 0.00000 -0.04245 -0.04247 1.49925 A30 1.39453 -0.00112 0.00000 -0.01996 -0.02000 1.37453 D1 0.11928 0.00066 0.00000 0.00687 0.00696 0.12624 D2 3.03695 -0.00085 0.00000 -0.01118 -0.01099 3.02596 D3 -3.13503 -0.00164 0.00000 -0.03033 -0.03023 3.11793 D4 -0.21736 -0.00315 0.00000 -0.04838 -0.04818 -0.26554 D5 1.49236 -0.00351 0.00000 -0.02293 -0.02310 1.46926 D6 -1.87316 -0.00502 0.00000 -0.04098 -0.04105 -1.91420 D7 -3.09984 0.00256 0.00000 0.06293 0.06360 -3.03624 D8 -0.04720 -0.00286 0.00000 -0.07435 -0.07474 -0.12194 D9 0.15442 0.00487 0.00000 0.10001 0.10064 0.25505 D10 -3.07613 -0.00055 0.00000 -0.03727 -0.03770 -3.11383 D11 1.36610 0.00488 0.00000 0.09192 0.09249 1.45859 D12 -1.86444 -0.00054 0.00000 -0.04535 -0.04586 -1.91030 D13 -3.10918 -0.00021 0.00000 0.00719 0.00712 -3.10206 D14 1.07732 -0.00233 0.00000 -0.00760 -0.00787 1.06946 D15 -0.99463 -0.00031 0.00000 -0.00207 -0.00192 -0.99655 D16 1.93167 0.00392 0.00000 0.03050 0.03030 1.96197 D17 -1.42395 0.00260 0.00000 0.01413 0.01411 -1.40984 D18 -0.84684 0.00043 0.00000 0.00711 0.00798 -0.83886 D19 -1.22830 -0.00167 0.00000 -0.04776 -0.04749 -1.27579 D20 2.00295 0.00364 0.00000 0.08822 0.08567 2.08862 D21 1.42549 -0.00061 0.00000 0.01369 0.01366 1.43916 D22 -1.80740 -0.00600 0.00000 -0.12494 -0.12235 -1.92975 D23 -3.07171 -0.00075 0.00000 0.00478 0.00526 -3.06645 D24 -0.95715 0.00062 0.00000 0.03299 0.03582 -0.92134 D25 1.10371 0.00013 0.00000 0.01551 0.01631 1.12002 D26 0.92671 0.00012 0.00000 0.00279 -0.00119 0.92552 D27 -1.43778 0.00140 0.00000 0.00314 0.00389 -1.43390 D28 1.89379 0.00685 0.00000 0.13015 0.12973 2.02352 D29 -0.10997 -0.00282 0.00000 -0.06172 -0.06206 -0.17203 D30 -3.06158 0.00262 0.00000 0.06529 0.06378 -2.99780 D31 -3.09974 -0.00077 0.00000 -0.01807 -0.01811 -3.11785 D32 0.23183 0.00467 0.00000 0.10894 0.10773 0.33956 D33 -1.47313 -0.00265 0.00000 -0.03012 -0.02974 -1.50287 D34 1.76010 -0.00081 0.00000 -0.00291 -0.00236 1.75775 D35 3.07655 -0.00115 0.00000 -0.01331 -0.01389 3.06267 D36 0.02660 0.00068 0.00000 0.01389 0.01350 0.04010 D37 -0.21877 -0.00322 0.00000 -0.05680 -0.05751 -0.27629 D38 3.01446 -0.00139 0.00000 -0.02960 -0.03013 2.98433 D39 -1.97627 -0.00615 0.00000 -0.11828 -0.11759 -2.09385 D40 1.34611 -0.00092 0.00000 0.00325 0.00327 1.34938 D41 1.24168 -0.00156 0.00000 -0.01398 -0.01419 1.22749 D42 -1.99050 -0.00339 0.00000 -0.04060 -0.04086 -2.03136 D43 -1.51309 0.00432 0.00000 0.03114 0.03123 -1.48186 D44 1.72094 0.00610 0.00000 0.05748 0.05740 1.77834 Item Value Threshold Converged? Maximum Force 0.014243 0.000450 NO RMS Force 0.003404 0.000300 NO Maximum Displacement 0.122890 0.001800 NO RMS Displacement 0.034202 0.001200 NO Predicted change in Energy=-1.372041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177393 -0.135899 -0.834018 2 1 0 -1.523192 0.364638 0.053293 3 6 0 -1.359529 -1.483408 -0.931925 4 1 0 -1.940112 -2.000851 -0.190110 5 1 0 -1.147004 -2.056063 -1.805487 6 6 0 -0.417047 0.586195 -1.742155 7 1 0 -0.152190 0.132760 -2.665762 8 1 0 -0.273346 1.636855 -1.622982 9 6 0 1.435648 -1.233130 -1.298563 10 1 0 1.795971 -1.666439 -2.214568 11 6 0 1.525833 0.144946 -1.142371 12 1 0 2.085875 0.729595 -1.848350 13 1 0 1.311160 0.633453 -0.221064 14 6 0 0.710249 -2.007486 -0.437369 15 1 0 0.412142 -1.610738 0.500741 16 1 0 0.531990 -3.039784 -0.648644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.363283 2.100646 0.000000 4 H 2.115279 2.414250 1.074762 0.000000 5 H 2.152139 3.075121 1.065931 1.800419 0.000000 6 C 1.387176 2.120443 2.414126 3.379553 2.741965 7 H 2.116248 3.053961 2.660049 3.725294 2.553561 8 H 2.140659 2.447561 3.375411 4.250193 3.799241 9 C 2.871881 3.624239 2.830208 3.635082 2.757587 10 H 3.617923 4.503921 3.411137 4.262461 2.996708 11 C 2.735213 3.282443 3.319811 4.186170 3.525369 12 H 3.525177 4.095706 4.196192 5.139423 4.267697 13 H 2.675913 2.860259 3.481236 4.184648 3.973218 14 C 2.687631 3.294841 2.191626 2.661877 2.307270 15 H 2.546244 2.801399 2.282009 2.482451 2.819209 16 H 3.374745 4.038140 2.465846 2.720463 2.263849 6 7 8 9 10 6 C 0.000000 7 H 1.062451 0.000000 8 H 1.067118 1.834222 0.000000 9 C 2.634235 2.501223 3.355998 0.000000 10 H 3.192958 2.689986 3.942563 1.075478 0.000000 11 C 2.080679 2.266414 2.386174 1.389829 2.122191 12 H 2.509275 2.456280 2.537683 2.139475 2.441135 13 H 2.302748 2.892859 2.341548 2.158850 3.081981 14 C 3.114553 3.207833 3.956559 1.366560 2.110342 15 H 3.247254 3.658552 3.940427 2.104198 3.048112 16 H 3.904377 3.821244 4.844467 2.122026 2.436359 11 12 13 14 15 11 C 0.000000 12 H 1.074182 0.000000 13 H 1.064674 1.804851 0.000000 14 C 2.407316 3.372659 2.717065 0.000000 15 H 2.650011 3.714401 2.523020 1.061286 0.000000 16 H 3.372536 4.249950 3.779233 1.068669 1.837831 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 -1.254914 -0.624488 -0.265003 2 1 0 -1.656066 -0.898558 -1.224898 3 6 0 -1.551238 0.609019 0.234190 4 1 0 -2.263652 1.234760 -0.271801 5 1 0 -1.290296 0.938863 1.213639 6 6 0 -0.325336 -1.468727 0.324407 7 1 0 0.004694 -1.259753 1.312441 8 1 0 -0.097791 -2.418406 -0.105794 9 6 0 1.278795 0.619879 0.263742 10 1 0 1.704155 0.823779 1.230255 11 6 0 1.480135 -0.638121 -0.291704 12 1 0 2.174320 -1.320517 0.162509 13 1 0 1.203304 -0.874840 -1.292134 14 6 0 0.384443 1.505266 -0.268903 15 1 0 0.014416 1.350136 -1.251421 16 1 0 0.135610 2.407569 0.246834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6964313 3.8421488 2.4192010 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 231.2948904073 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= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.005524 0.000467 0.014417 Ang= -1.77 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=4724508. 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) = -231.599604719 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0010 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 -0.021578720 0.003802486 -0.009280581 2 1 0.000744919 -0.000570870 0.000634205 3 6 0.002490559 0.001682125 0.001662986 4 1 0.002305469 -0.000692285 0.001409749 5 1 -0.009907454 0.006246157 -0.009487129 6 6 0.034791271 -0.007028237 0.009603731 7 1 -0.014621953 0.007661233 -0.014528634 8 1 -0.009175927 0.006221775 -0.007465852 9 6 0.011401655 -0.013993802 0.014145754 10 1 -0.000865006 0.000597714 -0.000630204 11 6 -0.028124415 0.009118110 -0.009998049 12 1 0.002077176 -0.000268858 0.001174092 13 1 0.013205678 -0.004190119 0.011135568 14 6 -0.000757063 0.004669975 -0.008510083 15 1 0.011025239 -0.007915373 0.012583473 16 1 0.006988572 -0.005340030 0.007550973 ------------------------------------------------------------------- Cartesian Forces: Max 0.034791271 RMS 0.010431832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011979699 RMS 0.003231771 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13064 0.00397 0.00740 0.01100 0.01668 Eigenvalues --- 0.01708 0.01864 0.01946 0.02060 0.02251 Eigenvalues --- 0.02424 0.02706 0.03183 0.03624 0.04114 Eigenvalues --- 0.04413 0.05023 0.06934 0.07533 0.08410 Eigenvalues --- 0.09014 0.09549 0.10263 0.11585 0.12050 Eigenvalues --- 0.13848 0.14030 0.18179 0.24363 0.29096 Eigenvalues --- 0.30030 0.35449 0.36461 0.37365 0.39124 Eigenvalues --- 0.39248 0.39311 0.40192 0.40221 0.42147 Eigenvalues --- 0.46947 0.51246 Eigenvectors required to have negative eigenvalues: R3 R14 D6 D28 D39 1 0.26331 -0.25735 0.25422 0.23523 -0.21499 D16 R13 D24 R2 D5 1 -0.20382 0.20119 0.18940 -0.18492 0.17709 RFO step: Lambda0=1.319926203D-03 Lambda=-2.33096716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03475427 RMS(Int)= 0.00140499 Iteration 2 RMS(Cart)= 0.00138999 RMS(Int)= 0.00087614 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00087613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00002 0.00000 -0.00079 -0.00079 2.03225 R2 2.57623 -0.00224 0.00000 0.00527 0.00510 2.58133 R3 2.62138 0.00631 0.00000 -0.00614 -0.00595 2.61543 R4 4.81170 0.01123 0.00000 0.14899 0.14884 4.96054 R5 2.03101 0.00006 0.00000 0.00031 0.00031 2.03131 R6 2.01432 0.00081 0.00000 -0.00301 -0.00320 2.01112 R7 4.27806 0.01198 0.00000 0.15061 0.15033 4.42838 R8 2.00774 0.00102 0.00000 0.01116 0.01136 2.01910 R9 2.01656 0.00209 0.00000 0.00898 0.00917 2.02573 R10 4.72663 0.00681 0.00000 0.10270 0.10307 4.82970 R11 4.42488 0.00379 0.00000 0.06926 0.06934 4.49423 R12 2.03236 0.00001 0.00000 0.00063 0.00063 2.03299 R13 2.62640 0.00600 0.00000 0.00273 0.00256 2.62895 R14 2.58242 -0.00475 0.00000 0.01406 0.01391 2.59634 R15 2.02991 0.00016 0.00000 -0.00061 -0.00061 2.02930 R16 2.01194 0.00185 0.00000 0.00862 0.00860 2.02054 R17 2.00554 0.00236 0.00000 0.00442 0.00439 2.00993 R18 2.01949 0.00005 0.00000 0.00064 0.00080 2.02029 A1 2.06708 0.00006 0.00000 0.00396 0.00344 2.07051 A2 2.06455 0.00046 0.00000 0.01230 0.01168 2.07623 A3 1.60860 -0.00124 0.00000 -0.03970 -0.03945 1.56915 A4 2.14211 -0.00082 0.00000 -0.02441 -0.02507 2.11705 A5 1.10238 0.00123 0.00000 -0.00973 -0.00943 1.09296 A6 1.87813 -0.00202 0.00000 -0.00577 -0.00606 1.87207 A7 2.09264 0.00058 0.00000 0.00599 0.00650 2.09914 A8 2.16909 -0.00074 0.00000 -0.00282 -0.00406 2.16503 A9 1.99841 0.00018 0.00000 -0.00692 -0.00637 1.99205 A10 1.53332 -0.00145 0.00000 -0.05448 -0.05436 1.47896 A11 2.07555 0.00039 0.00000 0.00553 0.00390 2.07945 A12 2.10973 -0.00119 0.00000 0.01819 0.01613 2.12586 A13 2.07569 -0.00055 0.00000 -0.04687 -0.04895 2.02674 A14 1.48683 -0.00431 0.00000 -0.07616 -0.07644 1.41039 A15 1.30371 -0.00158 0.00000 -0.02993 -0.03033 1.27338 A16 1.53794 -0.00262 0.00000 -0.01405 -0.01329 1.52465 A17 1.11648 -0.00278 0.00000 -0.02585 -0.02692 1.08956 A18 1.89329 0.00404 0.00000 0.03435 0.03492 1.92821 A19 2.06402 0.00013 0.00000 -0.00093 -0.00092 2.06310 A20 2.07863 -0.00002 0.00000 -0.01883 -0.01874 2.05990 A21 2.12407 -0.00043 0.00000 0.01746 0.01725 2.14133 A22 2.09398 0.00002 0.00000 -0.00363 -0.00593 2.08805 A23 2.14019 -0.00221 0.00000 -0.04480 -0.04784 2.09235 A24 2.00878 0.00037 0.00000 0.01380 0.01108 2.01987 A25 1.38469 -0.00581 0.00000 -0.06320 -0.06455 1.32015 A26 2.08785 0.00112 0.00000 0.01515 0.01493 2.10278 A27 2.10751 0.00022 0.00000 -0.02712 -0.02654 2.08097 A28 2.08175 -0.00141 0.00000 0.00767 0.00652 2.08828 A29 1.49925 -0.00284 0.00000 -0.05196 -0.05171 1.44754 A30 1.37453 -0.00061 0.00000 -0.02243 -0.02162 1.35291 D1 0.12624 -0.00036 0.00000 -0.00211 -0.00216 0.12408 D2 3.02596 -0.00018 0.00000 -0.02236 -0.02251 3.00345 D3 3.11793 -0.00265 0.00000 -0.06519 -0.06479 3.05314 D4 -0.26554 -0.00247 0.00000 -0.08543 -0.08514 -0.35067 D5 1.46926 -0.00119 0.00000 -0.06311 -0.06322 1.40604 D6 -1.91420 -0.00102 0.00000 -0.08335 -0.08357 -1.99777 D7 -3.03624 0.00273 0.00000 0.05179 0.05216 -2.98408 D8 -0.12194 -0.00410 0.00000 -0.07104 -0.07175 -0.19368 D9 0.25505 0.00504 0.00000 0.11545 0.11567 0.37073 D10 -3.11383 -0.00178 0.00000 -0.00737 -0.00823 -3.12206 D11 1.45859 0.00529 0.00000 0.09832 0.09892 1.55750 D12 -1.91030 -0.00154 0.00000 -0.02451 -0.02499 -1.93529 D13 -3.10206 0.00027 0.00000 -0.00883 -0.00898 -3.11104 D14 1.06946 -0.00019 0.00000 -0.03844 -0.03911 1.03035 D15 -0.99655 -0.00019 0.00000 -0.01248 -0.01255 -1.00911 D16 1.96197 0.00048 0.00000 0.06271 0.06281 2.02479 D17 -1.40984 0.00071 0.00000 0.04503 0.04517 -1.36466 D18 -0.83886 -0.00080 0.00000 0.02465 0.02636 -0.81250 D19 -1.27579 -0.00192 0.00000 -0.04839 -0.04800 -1.32378 D20 2.08862 0.00485 0.00000 0.06360 0.06088 2.14950 D21 1.43916 -0.00027 0.00000 0.02810 0.02785 1.46700 D22 -1.92975 -0.00698 0.00000 -0.08804 -0.08608 -2.01583 D23 -3.06645 0.00016 0.00000 -0.01427 -0.01382 -3.08026 D24 -0.92134 0.00288 0.00000 0.00230 0.00373 -0.91761 D25 1.12002 0.00052 0.00000 0.00560 0.00596 1.12597 D26 0.92552 -0.00180 0.00000 0.00238 0.00091 0.92643 D27 -1.43390 0.00151 0.00000 -0.04642 -0.04577 -1.47966 D28 2.02352 0.00840 0.00000 0.08326 0.08257 2.10609 D29 -0.17203 -0.00406 0.00000 -0.08303 -0.08283 -0.25486 D30 -2.99780 0.00284 0.00000 0.04665 0.04551 -2.95229 D31 -3.11785 -0.00215 0.00000 -0.06733 -0.06687 3.09846 D32 0.33956 0.00475 0.00000 0.06235 0.06146 0.40102 D33 -1.50287 -0.00172 0.00000 -0.03146 -0.03091 -1.53378 D34 1.75775 -0.00090 0.00000 0.01001 0.01056 1.76831 D35 3.06267 -0.00099 0.00000 -0.02745 -0.02753 3.03513 D36 0.04010 -0.00017 0.00000 0.01402 0.01394 0.05404 D37 -0.27629 -0.00290 0.00000 -0.04129 -0.04153 -0.31782 D38 2.98433 -0.00208 0.00000 0.00018 -0.00006 2.98427 D39 -2.09385 -0.00704 0.00000 -0.06758 -0.06691 -2.16076 D40 1.34938 -0.00043 0.00000 0.05856 0.05894 1.40832 D41 1.22749 -0.00036 0.00000 -0.01089 -0.01099 1.21650 D42 -2.03136 -0.00106 0.00000 -0.05415 -0.05489 -2.08626 D43 -1.48186 0.00240 0.00000 0.04138 0.04167 -1.44020 D44 1.77834 0.00305 0.00000 0.08219 0.08219 1.86054 Item Value Threshold Converged? Maximum Force 0.011980 0.000450 NO RMS Force 0.003232 0.000300 NO Maximum Displacement 0.123442 0.001800 NO RMS Displacement 0.035221 0.001200 NO Predicted change in Energy=-1.102057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182011 -0.122125 -0.844902 2 1 0 -1.513111 0.358795 0.058215 3 6 0 -1.332539 -1.474977 -0.959105 4 1 0 -1.874789 -2.024888 -0.211426 5 1 0 -1.149175 -2.021483 -1.853709 6 6 0 -0.401984 0.592389 -1.737403 7 1 0 -0.192640 0.172637 -2.697399 8 1 0 -0.264026 1.651424 -1.645046 9 6 0 1.405536 -1.231233 -1.280740 10 1 0 1.743384 -1.681441 -2.197552 11 6 0 1.483944 0.152457 -1.159722 12 1 0 2.079662 0.713417 -1.855150 13 1 0 1.322558 0.614039 -0.208863 14 6 0 0.702995 -2.014721 -0.397427 15 1 0 0.434235 -1.639479 0.560813 16 1 0 0.557016 -3.050167 -0.619919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075422 0.000000 3 C 1.365983 2.104820 0.000000 4 H 2.121730 2.425998 1.074923 0.000000 5 H 2.150890 3.074675 1.064240 1.795444 0.000000 6 C 1.384027 2.124480 2.397015 3.368664 2.721056 7 H 2.120728 3.061325 2.652484 3.720055 2.537900 8 H 2.151372 2.476328 3.374406 4.262052 3.783817 9 C 2.848767 3.583223 2.767655 3.540318 2.734838 10 H 3.580372 4.455985 3.322300 4.141717 2.932704 11 C 2.698486 3.241648 3.259044 4.113537 3.484386 12 H 3.515287 4.085920 4.151516 5.083092 4.231439 13 H 2.686885 2.859633 3.460693 4.145717 3.970008 14 C 2.708395 3.279073 2.179497 2.584506 2.356128 15 H 2.625004 2.835112 2.336387 2.465053 2.912564 16 H 3.412955 4.045530 2.483282 2.670531 2.343398 6 7 8 9 10 6 C 0.000000 7 H 1.068461 0.000000 8 H 1.071969 1.816412 0.000000 9 C 2.607923 2.555766 3.351099 0.000000 10 H 3.159848 2.726837 3.929751 1.075813 0.000000 11 C 2.020885 2.275037 2.353262 1.391183 2.123107 12 H 2.487384 2.482979 2.533155 2.136833 2.442472 13 H 2.304550 2.946774 2.378244 2.135610 3.066139 14 C 3.132657 3.297965 3.991529 1.373921 2.105691 15 H 3.310935 3.780567 4.022862 2.121652 3.053556 16 H 3.928952 3.906965 4.881593 2.113100 2.402041 11 12 13 14 15 11 C 0.000000 12 H 1.073860 0.000000 13 H 1.069223 1.814757 0.000000 14 C 2.426445 3.385692 2.707359 0.000000 15 H 2.696880 3.752389 2.541625 1.063608 0.000000 16 H 3.377482 4.243679 3.765823 1.069093 1.843704 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 -1.271243 -0.591141 -0.275875 2 1 0 -1.662033 -0.812563 -1.253007 3 6 0 -1.497156 0.647357 0.254214 4 1 0 -2.148720 1.340414 -0.246384 5 1 0 -1.258156 0.919852 1.254830 6 6 0 -0.357934 -1.461269 0.293576 7 1 0 -0.078094 -1.326181 1.315853 8 1 0 -0.161421 -2.428033 -0.125789 9 6 0 1.269549 0.576365 0.268898 10 1 0 1.670461 0.765171 1.249201 11 6 0 1.425194 -0.696178 -0.271287 12 1 0 2.125130 -1.379311 0.172102 13 1 0 1.196630 -0.869256 -1.301355 14 6 0 0.429591 1.516599 -0.277079 15 1 0 0.088057 1.417761 -1.279500 16 1 0 0.240144 2.421745 0.259373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6397438 3.9467059 2.4504660 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 231.8339137661 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.005545 0.001827 0.016106 Ang= -1.96 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=4724647. 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) = -231.609144130 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0011 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 -0.021360659 -0.008112680 -0.002032776 2 1 0.000830640 -0.000216079 0.000281291 3 6 -0.002180288 0.005012488 0.007653275 4 1 -0.000829121 0.000756565 0.000085367 5 1 -0.006025998 0.004511506 -0.009109154 6 6 0.040721241 0.003348469 -0.004166625 7 1 -0.013515739 0.005900285 -0.008661293 8 1 -0.010452996 0.003070044 -0.004124930 9 6 0.010772672 -0.023984267 0.016468854 10 1 -0.000679214 0.000820692 -0.000903092 11 6 -0.028382985 0.008050876 -0.000743056 12 1 0.000189485 0.000939890 0.000487777 13 1 0.012240046 -0.001525033 0.006104067 14 6 0.005799694 0.012738677 -0.018288288 15 1 0.008221900 -0.006193955 0.008942925 16 1 0.004651322 -0.005117479 0.008005657 ------------------------------------------------------------------- Cartesian Forces: Max 0.040721241 RMS 0.010921716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013955270 RMS 0.003770583 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12406 0.00423 0.01043 0.01365 0.01697 Eigenvalues --- 0.01762 0.01852 0.01934 0.02213 0.02278 Eigenvalues --- 0.02389 0.02821 0.03175 0.03567 0.04137 Eigenvalues --- 0.04574 0.05284 0.06513 0.07228 0.08357 Eigenvalues --- 0.08956 0.09448 0.10068 0.11429 0.11818 Eigenvalues --- 0.13651 0.13871 0.18025 0.24239 0.28895 Eigenvalues --- 0.29678 0.35460 0.36216 0.37145 0.39119 Eigenvalues --- 0.39244 0.39304 0.40189 0.40218 0.42116 Eigenvalues --- 0.46930 0.51191 Eigenvectors required to have negative eigenvalues: D28 D39 R3 R14 D22 1 0.28497 -0.25415 0.25256 -0.24163 -0.22655 D6 R13 D24 D32 R2 1 0.20020 0.19840 0.19598 0.17883 -0.17857 RFO step: Lambda0=7.439526001D-03 Lambda=-9.01932575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.04526405 RMS(Int)= 0.00196787 Iteration 2 RMS(Cart)= 0.00183486 RMS(Int)= 0.00119680 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00119679 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03225 -0.00012 0.00000 -0.00052 -0.00052 2.03174 R2 2.58133 -0.00641 0.00000 0.03170 0.03225 2.61358 R3 2.61543 0.01396 0.00000 -0.01865 -0.01868 2.59676 R4 4.96054 0.00761 0.00000 0.12714 0.12716 5.08770 R5 2.03131 0.00009 0.00000 -0.00006 -0.00006 2.03125 R6 2.01112 0.00359 0.00000 0.00803 0.00857 2.01969 R7 4.42838 0.01032 0.00000 0.16936 0.16948 4.59786 R8 2.01910 -0.00185 0.00000 -0.00040 -0.00053 2.01857 R9 2.02573 -0.00093 0.00000 0.00390 0.00388 2.02960 R10 4.82970 0.00657 0.00000 0.09816 0.09815 4.92785 R11 4.49423 0.00256 0.00000 0.06944 0.06922 4.56345 R12 2.03299 0.00021 0.00000 0.00038 0.00038 2.03337 R13 2.62895 0.00917 0.00000 -0.02325 -0.02324 2.60572 R14 2.59634 -0.01268 0.00000 0.02339 0.02340 2.61974 R15 2.02930 0.00028 0.00000 0.00111 0.00111 2.03041 R16 2.02054 -0.00035 0.00000 0.01683 0.01681 2.03735 R17 2.00993 0.00359 0.00000 -0.00126 -0.00160 2.00832 R18 2.02029 0.00092 0.00000 -0.00869 -0.00926 2.01104 A1 2.07051 -0.00079 0.00000 0.00042 -0.00014 2.07038 A2 2.07623 -0.00056 0.00000 0.00892 0.00790 2.08413 A3 1.56915 0.00052 0.00000 -0.02829 -0.02766 1.54149 A4 2.11705 0.00100 0.00000 -0.02606 -0.02816 2.08889 A5 1.09296 0.00193 0.00000 -0.03616 -0.03603 1.05693 A6 1.87207 -0.00418 0.00000 -0.01318 -0.01397 1.85810 A7 2.09914 0.00007 0.00000 -0.00009 0.00019 2.09932 A8 2.16503 -0.00145 0.00000 -0.01292 -0.01707 2.14796 A9 1.99205 0.00132 0.00000 -0.00545 -0.00488 1.98717 A10 1.47896 0.00012 0.00000 -0.10569 -0.10473 1.37422 A11 2.07945 -0.00038 0.00000 0.00291 0.00216 2.08161 A12 2.12586 -0.00322 0.00000 0.02116 0.02145 2.14732 A13 2.02674 0.00178 0.00000 -0.03263 -0.03252 1.99423 A14 1.41039 -0.00230 0.00000 -0.00445 -0.00487 1.40553 A15 1.27338 -0.00157 0.00000 -0.01218 -0.01179 1.26159 A16 1.52465 -0.00228 0.00000 0.02893 0.02879 1.55344 A17 1.08956 -0.00348 0.00000 -0.00447 -0.00400 1.08556 A18 1.92821 0.00398 0.00000 -0.01969 -0.01955 1.90866 A19 2.06310 0.00129 0.00000 0.00342 0.00345 2.06655 A20 2.05990 0.00114 0.00000 -0.01022 -0.00993 2.04997 A21 2.14133 -0.00289 0.00000 0.00748 0.00722 2.14855 A22 2.08805 -0.00042 0.00000 0.00043 0.00049 2.08854 A23 2.09235 -0.00003 0.00000 -0.00252 -0.00299 2.08935 A24 2.01987 -0.00154 0.00000 -0.00178 -0.00148 2.01838 A25 1.32015 -0.00509 0.00000 0.04211 0.04181 1.36195 A26 2.10278 0.00080 0.00000 -0.00010 -0.00234 2.10044 A27 2.08097 0.00243 0.00000 0.00660 0.00477 2.08574 A28 2.08828 -0.00338 0.00000 -0.02773 -0.03357 2.05470 A29 1.44754 -0.00167 0.00000 -0.04907 -0.04954 1.39800 A30 1.35291 -0.00031 0.00000 -0.05751 -0.05789 1.29502 D1 0.12408 -0.00023 0.00000 0.01372 0.01390 0.13798 D2 3.00345 -0.00034 0.00000 -0.07513 -0.07465 2.92880 D3 3.05314 -0.00223 0.00000 -0.07553 -0.07446 2.97868 D4 -0.35067 -0.00234 0.00000 -0.16438 -0.16301 -0.51369 D5 1.40604 0.00242 0.00000 -0.05059 -0.05098 1.35506 D6 -1.99777 0.00231 0.00000 -0.13945 -0.13953 -2.13730 D7 -2.98408 0.00171 0.00000 -0.00182 -0.00163 -2.98571 D8 -0.19368 -0.00398 0.00000 -0.03676 -0.03696 -0.23065 D9 0.37073 0.00375 0.00000 0.08874 0.08843 0.45916 D10 -3.12206 -0.00194 0.00000 0.05380 0.05310 -3.06897 D11 1.55750 0.00389 0.00000 0.03698 0.03730 1.59480 D12 -1.93529 -0.00180 0.00000 0.00204 0.00196 -1.93332 D13 -3.11104 0.00048 0.00000 -0.05167 -0.05262 3.11952 D14 1.03035 0.00238 0.00000 -0.08170 -0.08434 0.94600 D15 -1.00911 -0.00068 0.00000 -0.05473 -0.05596 -1.06507 D16 2.02479 -0.00154 0.00000 0.14032 0.14051 2.16530 D17 -1.36466 -0.00179 0.00000 0.05715 0.05793 -1.30673 D18 -0.81250 -0.00295 0.00000 -0.00913 -0.00380 -0.81630 D19 -1.32378 -0.00021 0.00000 -0.01005 -0.00998 -1.33376 D20 2.14950 0.00612 0.00000 0.01276 0.01235 2.16184 D21 1.46700 -0.00124 0.00000 0.04613 0.04649 1.51349 D22 -2.01583 -0.00714 0.00000 0.01853 0.01870 -1.99713 D23 -3.08026 0.00119 0.00000 -0.04093 -0.04130 -3.12156 D24 -0.91761 0.00566 0.00000 -0.05411 -0.05437 -0.97198 D25 1.12597 0.00027 0.00000 -0.03849 -0.03882 1.08715 D26 0.92643 -0.00435 0.00000 0.00643 0.00567 0.93210 D27 -1.47966 0.00301 0.00000 -0.06030 -0.06040 -1.54006 D28 2.10609 0.00844 0.00000 -0.05007 -0.05006 2.05602 D29 -0.25486 -0.00370 0.00000 -0.02693 -0.02693 -0.28179 D30 -2.95229 0.00174 0.00000 -0.01669 -0.01660 -2.96889 D31 3.09846 -0.00130 0.00000 -0.02948 -0.02989 3.06857 D32 0.40102 0.00413 0.00000 -0.01925 -0.01955 0.38147 D33 -1.53378 -0.00111 0.00000 -0.04928 -0.04964 -1.58342 D34 1.76831 0.00027 0.00000 0.10485 0.10513 1.87344 D35 3.03513 -0.00120 0.00000 -0.06830 -0.06869 2.96644 D36 0.05404 0.00018 0.00000 0.08583 0.08608 0.14012 D37 -0.31782 -0.00358 0.00000 -0.06419 -0.06425 -0.38207 D38 2.98427 -0.00219 0.00000 0.08994 0.09052 3.07480 D39 -2.16076 -0.00715 0.00000 0.04334 0.04276 -2.11801 D40 1.40832 -0.00218 0.00000 0.05264 0.05219 1.46051 D41 1.21650 0.00225 0.00000 0.06174 0.06135 1.27785 D42 -2.08626 0.00139 0.00000 -0.08988 -0.08728 -2.17354 D43 -1.44020 -0.00066 0.00000 -0.01684 -0.01735 -1.45754 D44 1.86054 0.00033 0.00000 0.13344 0.13061 1.99115 Item Value Threshold Converged? Maximum Force 0.013955 0.000450 NO RMS Force 0.003771 0.000300 NO Maximum Displacement 0.194435 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-1.746184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224613 -0.103848 -0.858358 2 1 0 -1.555495 0.346733 0.060032 3 6 0 -1.285419 -1.480134 -0.980682 4 1 0 -1.771898 -2.070450 -0.225528 5 1 0 -1.158299 -1.989031 -1.911889 6 6 0 -0.439902 0.622076 -1.721802 7 1 0 -0.231492 0.229843 -2.693257 8 1 0 -0.301918 1.683702 -1.635597 9 6 0 1.393747 -1.239825 -1.279467 10 1 0 1.722234 -1.716144 -2.186672 11 6 0 1.512321 0.130190 -1.177863 12 1 0 2.148625 0.661048 -1.861780 13 1 0 1.342498 0.612294 -0.228614 14 6 0 0.661221 -2.004784 -0.384991 15 1 0 0.449976 -1.636385 0.589234 16 1 0 0.557467 -3.050643 -0.552102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075149 0.000000 3 C 1.383049 2.119780 0.000000 4 H 2.137176 2.443593 1.074892 0.000000 5 H 2.160612 3.082537 1.068777 1.796371 0.000000 6 C 1.374144 2.120210 2.383998 3.356002 2.714794 7 H 2.112935 3.057326 2.639640 3.708624 2.528421 8 H 2.156571 2.496817 3.377284 4.271158 3.781361 9 C 2.885063 3.606862 2.706465 3.438319 2.733899 10 H 3.612177 4.477348 3.249014 4.022509 2.906448 11 C 2.765441 3.315233 3.234096 4.066430 3.487421 12 H 3.601480 4.184813 4.141697 5.050634 4.238063 13 H 2.738521 2.924415 3.442356 4.110547 3.981745 14 C 2.719192 3.262132 2.102264 2.439223 2.375356 15 H 2.692293 2.869621 2.345346 2.406029 2.994416 16 H 3.457341 4.047404 2.458945 2.548210 2.433083 6 7 8 9 10 6 C 0.000000 7 H 1.068179 0.000000 8 H 1.074021 1.799252 0.000000 9 C 2.650397 2.607706 3.398400 0.000000 10 H 3.218417 2.803666 3.994976 1.076013 0.000000 11 C 2.085424 2.312409 2.431951 1.378885 2.114405 12 H 2.592602 2.557782 2.664984 2.126558 2.436885 13 H 2.325221 2.949268 2.414875 2.130086 3.065912 14 C 3.146415 3.334455 4.012054 1.386306 2.110714 15 H 3.351629 3.836920 4.066718 2.130730 3.054612 16 H 3.981433 3.996072 4.932193 2.123084 2.410267 11 12 13 14 15 11 C 0.000000 12 H 1.074447 0.000000 13 H 1.078118 1.821936 0.000000 14 C 2.431282 3.391156 2.708817 0.000000 15 H 2.715142 3.764449 2.553826 1.062759 0.000000 16 H 3.379500 4.245432 3.760057 1.064195 1.820530 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 -1.379914 -0.415150 -0.271590 2 1 0 -1.795410 -0.540178 -1.255295 3 6 0 -1.332410 0.856172 0.270911 4 1 0 -1.817028 1.676369 -0.226899 5 1 0 -1.114766 1.043143 1.300452 6 6 0 -0.602067 -1.413189 0.264268 7 1 0 -0.309726 -1.353669 1.289939 8 1 0 -0.547557 -2.401113 -0.153531 9 6 0 1.334667 0.396117 0.272912 10 1 0 1.749023 0.549173 1.254078 11 6 0 1.346335 -0.878692 -0.252491 12 1 0 1.980375 -1.628102 0.184331 13 1 0 1.087100 -1.032411 -1.287627 14 6 0 0.609851 1.438137 -0.284475 15 1 0 0.316277 1.402245 -1.305251 16 1 0 0.592934 2.384175 0.202596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6257073 3.9236096 2.4358470 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 231.2979192528 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997400 -0.002108 0.000251 0.072033 Ang= -8.27 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=4724508. 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) = -231.610108533 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 -0.003994170 -0.004105766 -0.000816377 2 1 0.000702012 -0.000223864 0.000242654 3 6 0.009047487 -0.007341236 0.011008350 4 1 -0.006942820 0.002160087 -0.002311402 5 1 -0.005223898 0.004814403 -0.005602497 6 6 0.016660228 0.007847282 -0.012424290 7 1 -0.009268887 0.002968788 -0.006670295 8 1 -0.007531005 0.000848823 0.000271428 9 6 0.013086049 -0.013291626 0.011248430 10 1 -0.000189095 0.000911673 -0.000871232 11 6 -0.013567346 0.001126649 0.012540286 12 1 -0.004585757 0.002256993 -0.002001893 13 1 0.010824799 -0.003923227 -0.000923415 14 6 -0.009943275 0.016729507 -0.016884605 15 1 0.007462682 -0.002567631 0.009328988 16 1 0.003462996 -0.008210855 0.003865870 ------------------------------------------------------------------- Cartesian Forces: Max 0.016884605 RMS 0.007920224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007460449 RMS 0.002908742 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11611 -0.00597 0.01027 0.01109 0.01709 Eigenvalues --- 0.01725 0.01870 0.01929 0.02175 0.02316 Eigenvalues --- 0.02380 0.02794 0.03320 0.03555 0.04144 Eigenvalues --- 0.04541 0.05516 0.06180 0.07050 0.08757 Eigenvalues --- 0.08880 0.09387 0.10132 0.11247 0.11907 Eigenvalues --- 0.13561 0.13784 0.17986 0.24155 0.28509 Eigenvalues --- 0.29581 0.35468 0.36066 0.37011 0.39122 Eigenvalues --- 0.39275 0.39300 0.40190 0.40216 0.42102 Eigenvalues --- 0.46986 0.51180 Eigenvectors required to have negative eigenvalues: D28 D39 R3 R14 D22 1 0.28232 -0.25412 0.25221 -0.24076 -0.22623 R7 R13 D6 D24 D20 1 0.20958 0.20038 0.18960 0.18596 0.18458 RFO step: Lambda0=2.177543510D-03 Lambda=-1.71799842D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.03439773 RMS(Int)= 0.00237194 Iteration 2 RMS(Cart)= 0.00180819 RMS(Int)= 0.00141634 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00141633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03174 -0.00010 0.00000 0.00107 0.00107 2.03280 R2 2.61358 0.00060 0.00000 0.02443 0.02381 2.63739 R3 2.59676 0.00689 0.00000 -0.00332 -0.00302 2.59373 R4 5.08770 0.00143 0.00000 0.10815 0.10847 5.19617 R5 2.03125 0.00033 0.00000 -0.00049 -0.00049 2.03076 R6 2.01969 0.00122 0.00000 -0.00626 -0.00649 2.01321 R7 4.59786 0.00358 0.00000 0.12994 0.12950 4.72736 R8 2.01857 -0.00214 0.00000 0.00221 0.00237 2.02093 R9 2.02960 -0.00291 0.00000 0.00465 0.00512 2.03472 R10 4.92785 0.00649 0.00000 0.12347 0.12404 5.05189 R11 4.56345 0.00541 0.00000 0.07846 0.07809 4.64154 R12 2.03337 0.00027 0.00000 -0.00032 -0.00032 2.03305 R13 2.60572 0.00244 0.00000 -0.02232 -0.02279 2.58293 R14 2.61974 -0.00562 0.00000 0.01038 0.01009 2.62983 R15 2.03041 -0.00033 0.00000 0.00047 0.00047 2.03088 R16 2.03735 -0.00746 0.00000 -0.01661 -0.01693 2.02042 R17 2.00832 0.00472 0.00000 0.02270 0.02302 2.03135 R18 2.01104 0.00705 0.00000 0.01513 0.01573 2.02677 A1 2.07038 -0.00158 0.00000 -0.01385 -0.01364 2.05674 A2 2.08413 -0.00130 0.00000 -0.01640 -0.01651 2.06762 A3 1.54149 -0.00107 0.00000 -0.03644 -0.03547 1.50601 A4 2.08889 0.00307 0.00000 0.01852 0.01751 2.10640 A5 1.05693 0.00105 0.00000 -0.01839 -0.01918 1.03776 A6 1.85810 0.00072 0.00000 0.02206 0.02171 1.87981 A7 2.09932 -0.00006 0.00000 -0.00839 -0.01170 2.08763 A8 2.14796 -0.00410 0.00000 -0.05752 -0.06303 2.08494 A9 1.98717 0.00273 0.00000 0.01765 0.01326 2.00043 A10 1.37422 -0.00176 0.00000 -0.10347 -0.10563 1.26859 A11 2.08161 0.00086 0.00000 0.01674 0.01639 2.09800 A12 2.14732 -0.00459 0.00000 -0.04316 -0.04292 2.10439 A13 1.99423 0.00321 0.00000 0.03185 0.03200 2.02622 A14 1.40553 -0.00240 0.00000 -0.03116 -0.03150 1.37403 A15 1.26159 -0.00095 0.00000 0.01751 0.01776 1.27935 A16 1.55344 -0.00273 0.00000 -0.02264 -0.02242 1.53102 A17 1.08556 -0.00023 0.00000 0.01563 0.01587 1.10143 A18 1.90866 0.00098 0.00000 -0.00773 -0.00847 1.90019 A19 2.06655 0.00179 0.00000 0.00620 0.00641 2.07296 A20 2.04997 0.00166 0.00000 0.00479 0.00500 2.05497 A21 2.14855 -0.00389 0.00000 -0.01418 -0.01483 2.13372 A22 2.08854 0.00072 0.00000 0.01021 0.01033 2.09887 A23 2.08935 0.00163 0.00000 0.01717 0.01675 2.10610 A24 2.01838 -0.00237 0.00000 -0.01530 -0.01543 2.00295 A25 1.36195 -0.00216 0.00000 0.03036 0.02918 1.39113 A26 2.10044 -0.00057 0.00000 -0.01800 -0.02145 2.07899 A27 2.08574 0.00126 0.00000 -0.00193 -0.00539 2.08035 A28 2.05470 -0.00167 0.00000 -0.02740 -0.03364 2.02107 A29 1.39800 -0.00355 0.00000 -0.09140 -0.09189 1.30611 A30 1.29502 -0.00063 0.00000 -0.04565 -0.04602 1.24900 D1 0.13798 0.00279 0.00000 0.08908 0.08829 0.22627 D2 2.92880 -0.00163 0.00000 -0.07540 -0.07394 2.85486 D3 2.97868 0.00324 0.00000 0.04302 0.04183 3.02051 D4 -0.51369 -0.00117 0.00000 -0.12146 -0.12040 -0.63409 D5 1.35506 0.00340 0.00000 0.03488 0.03415 1.38921 D6 -2.13730 -0.00102 0.00000 -0.12960 -0.12808 -2.26538 D7 -2.98571 0.00101 0.00000 0.00115 0.00093 -2.98478 D8 -0.23065 0.00013 0.00000 0.02532 0.02506 -0.20559 D9 0.45916 0.00059 0.00000 0.04707 0.04712 0.50628 D10 -3.06897 -0.00029 0.00000 0.07123 0.07125 -2.99772 D11 1.59480 0.00235 0.00000 0.03783 0.03687 1.63167 D12 -1.93332 0.00146 0.00000 0.06200 0.06100 -1.87233 D13 3.11952 0.00035 0.00000 -0.04164 -0.04255 3.07697 D14 0.94600 0.00198 0.00000 -0.05819 -0.06063 0.88538 D15 -1.06507 -0.00126 0.00000 -0.06768 -0.06892 -1.13398 D16 2.16530 -0.00008 0.00000 0.10471 0.10319 2.26849 D17 -1.30673 -0.00465 0.00000 -0.05384 -0.05492 -1.36166 D18 -0.81630 -0.00166 0.00000 0.00989 0.01324 -0.80306 D19 -1.33376 0.00185 0.00000 0.02562 0.02589 -1.30787 D20 2.16184 0.00429 0.00000 0.01936 0.01867 2.18051 D21 1.51349 -0.00348 0.00000 -0.02523 -0.02539 1.48811 D22 -1.99713 -0.00469 0.00000 -0.00419 -0.00450 -2.00164 D23 -3.12156 0.00101 0.00000 -0.03617 -0.03613 3.12549 D24 -0.97198 0.00497 0.00000 -0.02000 -0.02017 -0.99215 D25 1.08715 0.00013 0.00000 -0.03110 -0.03164 1.05551 D26 0.93210 -0.00450 0.00000 -0.06202 -0.06251 0.86959 D27 -1.54006 0.00502 0.00000 0.02202 0.02179 -1.51827 D28 2.05602 0.00566 0.00000 -0.00388 -0.00444 2.05158 D29 -0.28179 -0.00014 0.00000 -0.00153 -0.00131 -0.28310 D30 -2.96889 0.00051 0.00000 -0.02742 -0.02754 -2.99643 D31 3.06857 0.00211 0.00000 0.01597 0.01650 3.08507 D32 0.38147 0.00276 0.00000 -0.00992 -0.00973 0.37174 D33 -1.58342 -0.00383 0.00000 -0.10368 -0.10322 -1.68664 D34 1.87344 0.00004 0.00000 0.07262 0.07246 1.94590 D35 2.96644 -0.00183 0.00000 -0.07388 -0.07340 2.89305 D36 0.14012 0.00204 0.00000 0.10242 0.10229 0.24240 D37 -0.38207 -0.00403 0.00000 -0.09104 -0.09084 -0.47290 D38 3.07480 -0.00017 0.00000 0.08527 0.08484 -3.12355 D39 -2.11801 -0.00308 0.00000 0.03776 0.03823 -2.07978 D40 1.46051 -0.00318 0.00000 0.00687 0.00742 1.46792 D41 1.27785 0.00321 0.00000 0.07801 0.07536 1.35321 D42 -2.17354 -0.00007 0.00000 -0.09076 -0.08961 -2.26315 D43 -1.45754 -0.00231 0.00000 -0.03299 -0.03255 -1.49009 D44 1.99115 0.00127 0.00000 0.13722 0.13551 2.12666 Item Value Threshold Converged? Maximum Force 0.007460 0.000450 NO RMS Force 0.002909 0.000300 NO Maximum Displacement 0.098378 0.001800 NO RMS Displacement 0.034938 0.001200 NO Predicted change in Energy=-7.487195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219365 -0.112774 -0.890571 2 1 0 -1.533176 0.333355 0.036603 3 6 0 -1.233360 -1.505387 -0.981473 4 1 0 -1.741342 -2.081501 -0.229889 5 1 0 -1.187517 -1.968355 -1.939867 6 6 0 -0.461778 0.638016 -1.754433 7 1 0 -0.255321 0.278890 -2.740379 8 1 0 -0.346752 1.697770 -1.602664 9 6 0 1.381622 -1.244871 -1.275682 10 1 0 1.685699 -1.722497 -2.190479 11 6 0 1.528758 0.109079 -1.159979 12 1 0 2.165207 0.644715 -1.840417 13 1 0 1.362398 0.597714 -0.223679 14 6 0 0.621372 -1.988678 -0.378215 15 1 0 0.499821 -1.629461 0.627613 16 1 0 0.552788 -3.051371 -0.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.395647 2.123050 0.000000 4 H 2.141226 2.438418 1.074631 0.000000 5 H 2.131951 3.053487 1.065345 1.800986 0.000000 6 C 1.372545 2.109152 2.405615 3.370058 2.711872 7 H 2.122397 3.057369 2.689601 3.752634 2.561233 8 H 2.132275 2.440578 3.381149 4.255853 3.776383 9 C 2.862706 3.564960 2.644345 3.398020 2.750463 10 H 3.566562 4.421264 3.166976 3.964519 2.894585 11 C 2.770194 3.295079 3.204319 4.044411 3.507435 12 H 3.596015 4.159108 4.112296 5.028636 4.251915 13 H 2.759536 2.919243 3.425674 4.100175 4.004008 14 C 2.677656 3.194682 2.009358 2.369185 2.389822 15 H 2.749695 2.887042 2.368220 2.441815 3.090940 16 H 3.453101 4.012710 2.409696 2.505957 2.501613 6 7 8 9 10 6 C 0.000000 7 H 1.069432 0.000000 8 H 1.076729 1.820983 0.000000 9 C 2.678169 2.673344 3.428314 0.000000 10 H 3.220841 2.841742 4.021768 1.075845 0.000000 11 C 2.143684 2.389443 2.497489 1.366827 2.107422 12 H 2.628401 2.608203 2.734117 2.122137 2.440525 13 H 2.381691 3.008728 2.456200 2.121839 3.058792 14 C 3.157010 3.389731 4.003304 1.391645 2.118477 15 H 3.426407 3.944035 4.094055 2.132607 3.058857 16 H 4.024916 4.091078 4.956468 2.131452 2.426409 11 12 13 14 15 11 C 0.000000 12 H 1.074695 0.000000 13 H 1.069158 1.805700 0.000000 14 C 2.415593 3.384703 2.694889 0.000000 15 H 2.697539 3.746539 2.535556 1.074943 0.000000 16 H 3.371776 4.247597 3.748452 1.072522 1.819151 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 -1.398043 -0.301427 -0.270624 2 1 0 -1.787991 -0.377294 -1.270297 3 6 0 -1.207107 0.975465 0.259396 4 1 0 -1.637115 1.826143 -0.236863 5 1 0 -1.079278 1.092691 1.310527 6 6 0 -0.744904 -1.385329 0.260832 7 1 0 -0.472939 -1.395688 1.295053 8 1 0 -0.788240 -2.344181 -0.227092 9 6 0 1.346045 0.287836 0.293148 10 1 0 1.730772 0.398510 1.291736 11 6 0 1.292067 -0.962544 -0.256262 12 1 0 1.853956 -1.769382 0.177631 13 1 0 1.041623 -1.094914 -1.287210 14 6 0 0.688730 1.376434 -0.272156 15 1 0 0.500428 1.381834 -1.330464 16 1 0 0.778058 2.339675 0.190974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6016304 3.9699218 2.4528481 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 231.5310297804 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999153 -0.003678 0.005063 0.040660 Ang= -4.72 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=4724592. 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) = -231.616799962 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 0.004175566 0.012566844 -0.002139283 2 1 0.000202131 0.000341177 0.000089260 3 6 0.018600100 -0.012011288 0.013520630 4 1 -0.008334034 0.001706160 -0.003286592 5 1 -0.002375864 -0.002405487 -0.006425915 6 6 -0.009404882 0.002766814 0.000703494 7 1 -0.003583473 0.002568976 -0.003206932 8 1 -0.003779659 -0.001225902 -0.003145807 9 6 0.020927226 0.001994679 0.002014991 10 1 0.000583296 0.000712419 -0.000314175 11 6 0.003920855 -0.007746336 0.004022137 12 1 -0.005095440 0.001416241 -0.003439726 13 1 0.004607452 -0.001424401 0.003993394 14 6 -0.029541656 0.006463130 -0.005850955 15 1 0.005336975 -0.003413686 0.000566623 16 1 0.003761406 -0.002309340 0.002898855 ------------------------------------------------------------------- Cartesian Forces: Max 0.029541656 RMS 0.007604279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010427525 RMS 0.002873268 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13067 -0.00633 0.01098 0.01566 0.01717 Eigenvalues --- 0.01772 0.01866 0.01997 0.02136 0.02278 Eigenvalues --- 0.02465 0.03101 0.03321 0.03614 0.04255 Eigenvalues --- 0.04617 0.05401 0.06093 0.07010 0.08754 Eigenvalues --- 0.08798 0.09313 0.10188 0.10887 0.11838 Eigenvalues --- 0.13317 0.13745 0.17822 0.24039 0.28151 Eigenvalues --- 0.29454 0.35499 0.35826 0.36854 0.39127 Eigenvalues --- 0.39294 0.39332 0.40193 0.40215 0.42090 Eigenvalues --- 0.46973 0.51177 Eigenvectors required to have negative eigenvalues: D28 D39 R3 R14 D6 1 0.27083 -0.25202 0.24719 -0.24154 0.23127 D22 R13 R2 D16 D24 1 -0.21126 0.20145 -0.19518 -0.19080 0.18478 RFO step: Lambda0=1.272386144D-03 Lambda=-1.81685912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.03223948 RMS(Int)= 0.00272663 Iteration 2 RMS(Cart)= 0.00263203 RMS(Int)= 0.00188169 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00188168 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00188168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 0.00016 0.00000 0.00104 0.00104 2.03384 R2 2.63739 0.01043 0.00000 0.02122 0.01979 2.65718 R3 2.59373 -0.00586 0.00000 0.00856 0.00710 2.60084 R4 5.19617 -0.00180 0.00000 0.05066 0.05352 5.24969 R5 2.03076 0.00073 0.00000 0.00122 0.00122 2.03198 R6 2.01321 0.00706 0.00000 0.04203 0.04294 2.05615 R7 4.72736 -0.00361 0.00000 0.12276 0.12124 4.84861 R8 2.02093 0.00087 0.00000 -0.01170 -0.01203 2.00891 R9 2.03472 -0.00414 0.00000 -0.01233 -0.01217 2.02256 R10 5.05189 0.00602 0.00000 0.09849 0.09889 5.15078 R11 4.64154 0.00677 0.00000 0.13465 0.13298 4.77452 R12 2.03305 0.00012 0.00000 -0.00081 -0.00081 2.03224 R13 2.58293 -0.00461 0.00000 0.00722 0.00705 2.58997 R14 2.62983 0.00936 0.00000 0.00088 0.00238 2.63221 R15 2.03088 -0.00013 0.00000 0.00066 0.00066 2.03154 R16 2.02042 0.00096 0.00000 0.00954 0.00980 2.03022 R17 2.03135 -0.00039 0.00000 -0.00833 -0.00965 2.02170 R18 2.02677 0.00339 0.00000 -0.00450 -0.00302 2.02375 A1 2.05674 -0.00071 0.00000 -0.00431 -0.00308 2.05366 A2 2.06762 -0.00038 0.00000 -0.00872 -0.00809 2.05953 A3 1.50601 0.00032 0.00000 0.04000 0.03992 1.54594 A4 2.10640 0.00139 0.00000 0.00728 0.00540 2.11180 A5 1.03776 -0.00288 0.00000 -0.03343 -0.03346 1.00429 A6 1.87981 0.00354 0.00000 -0.02369 -0.02261 1.85720 A7 2.08763 -0.00153 0.00000 -0.02102 -0.02340 2.06423 A8 2.08494 -0.00213 0.00000 -0.04267 -0.04631 2.03863 A9 2.00043 0.00080 0.00000 0.00426 0.00116 2.00160 A10 1.26859 -0.00354 0.00000 -0.04988 -0.05299 1.21560 A11 2.09800 0.00110 0.00000 -0.00806 -0.00955 2.08845 A12 2.10439 -0.00063 0.00000 -0.01016 -0.01020 2.09419 A13 2.02622 -0.00015 0.00000 -0.00553 -0.00670 2.01952 A14 1.37403 0.00038 0.00000 0.00436 0.00374 1.37777 A15 1.27935 0.00012 0.00000 -0.03930 -0.03999 1.23936 A16 1.53102 0.00067 0.00000 0.02078 0.02110 1.55213 A17 1.10143 0.00104 0.00000 -0.02139 -0.02266 1.07877 A18 1.90019 -0.00483 0.00000 -0.06635 -0.06525 1.83494 A19 2.07296 0.00028 0.00000 0.00734 0.00660 2.07956 A20 2.05497 0.00113 0.00000 0.01609 0.01468 2.06965 A21 2.13372 -0.00204 0.00000 -0.03792 -0.03789 2.09583 A22 2.09887 0.00022 0.00000 -0.00116 -0.00080 2.09806 A23 2.10610 0.00154 0.00000 0.01002 0.00866 2.11476 A24 2.00295 -0.00065 0.00000 -0.01437 -0.01383 1.98912 A25 1.39113 0.00097 0.00000 -0.01179 -0.01172 1.37941 A26 2.07899 -0.00116 0.00000 -0.01726 -0.02089 2.05810 A27 2.08035 0.00075 0.00000 0.05734 0.04939 2.12973 A28 2.02107 -0.00191 0.00000 -0.11315 -0.11350 1.90756 A29 1.30611 -0.00075 0.00000 -0.02543 -0.02726 1.27885 A30 1.24900 -0.00043 0.00000 -0.07416 -0.07213 1.17687 D1 0.22627 0.00445 0.00000 0.07790 0.07739 0.30366 D2 2.85486 -0.00151 0.00000 -0.04925 -0.04815 2.80671 D3 3.02051 0.00532 0.00000 0.05774 0.05772 3.07823 D4 -0.63409 -0.00064 0.00000 -0.06942 -0.06782 -0.70190 D5 1.38921 0.00313 0.00000 0.11099 0.10977 1.49898 D6 -2.26538 -0.00282 0.00000 -0.01617 -0.01577 -2.28115 D7 -2.98478 0.00073 0.00000 0.04165 0.04159 -2.94319 D8 -0.20559 0.00174 0.00000 -0.03550 -0.03542 -0.24101 D9 0.50628 -0.00009 0.00000 0.06106 0.06034 0.56662 D10 -2.99772 0.00093 0.00000 -0.01610 -0.01667 -3.01439 D11 1.63167 -0.00155 0.00000 0.01066 0.00993 1.64160 D12 -1.87233 -0.00054 0.00000 -0.06650 -0.06708 -1.93941 D13 3.07697 -0.00018 0.00000 -0.01682 -0.01758 3.05939 D14 0.88538 -0.00048 0.00000 0.00272 0.00125 0.88663 D15 -1.13398 -0.00012 0.00000 -0.01527 -0.01576 -1.14975 D16 2.26849 0.00264 0.00000 0.04188 0.04167 2.31016 D17 -1.36166 -0.00364 0.00000 -0.08550 -0.08570 -1.44736 D18 -0.80306 0.00029 0.00000 -0.05979 -0.06089 -0.86395 D19 -1.30787 0.00046 0.00000 -0.02624 -0.02494 -1.33281 D20 2.18051 -0.00040 0.00000 0.04850 0.04956 2.23008 D21 1.48811 -0.00106 0.00000 0.04042 0.04009 1.52820 D22 -2.00164 0.00017 0.00000 -0.03416 -0.03454 -2.03617 D23 3.12549 0.00071 0.00000 0.02208 0.02222 -3.13548 D24 -0.99215 0.00020 0.00000 0.02588 0.02519 -0.96696 D25 1.05551 -0.00007 0.00000 0.00664 0.00857 1.06408 D26 0.86959 -0.00001 0.00000 -0.01536 -0.01630 0.85329 D27 -1.51827 0.00126 0.00000 0.00968 0.01028 -1.50799 D28 2.05158 -0.00157 0.00000 0.02803 0.02953 2.08111 D29 -0.28310 0.00276 0.00000 0.01624 0.01680 -0.26630 D30 -2.99643 -0.00007 0.00000 0.03459 0.03604 -2.96039 D31 3.08507 0.00585 0.00000 0.08908 0.08747 -3.11065 D32 0.37174 0.00303 0.00000 0.10743 0.10671 0.47845 D33 -1.68664 -0.00272 0.00000 -0.06901 -0.06996 -1.75660 D34 1.94590 0.00299 0.00000 0.12506 0.12705 2.07295 D35 2.89305 -0.00122 0.00000 -0.06248 -0.06292 2.83013 D36 0.24240 0.00449 0.00000 0.13160 0.13409 0.37649 D37 -0.47290 -0.00439 0.00000 -0.13560 -0.13414 -0.60704 D38 -3.12355 0.00132 0.00000 0.05848 0.06287 -3.06068 D39 -2.07978 0.00131 0.00000 -0.03761 -0.03870 -2.11848 D40 1.46792 -0.00153 0.00000 -0.02289 -0.02319 1.44473 D41 1.35321 0.00204 0.00000 0.08538 0.08363 1.43684 D42 -2.26315 -0.00276 0.00000 -0.05663 -0.04856 -2.31170 D43 -1.49009 -0.00245 0.00000 -0.10362 -0.10622 -1.59631 D44 2.12666 0.00290 0.00000 0.05996 0.05519 2.18185 Item Value Threshold Converged? Maximum Force 0.010428 0.000450 NO RMS Force 0.002873 0.000300 NO Maximum Displacement 0.120612 0.001800 NO RMS Displacement 0.031661 0.001200 NO Predicted change in Energy=-8.176018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229905 -0.106119 -0.892567 2 1 0 -1.560983 0.350017 0.024313 3 6 0 -1.219607 -1.510748 -0.956438 4 1 0 -1.792212 -2.057867 -0.229108 5 1 0 -1.200716 -1.956676 -1.948748 6 6 0 -0.459283 0.647966 -1.747968 7 1 0 -0.269439 0.296534 -2.733142 8 1 0 -0.388335 1.707095 -1.611092 9 6 0 1.428656 -1.267237 -1.283871 10 1 0 1.747467 -1.733959 -2.198773 11 6 0 1.533734 0.093346 -1.156611 12 1 0 2.142922 0.655243 -1.841362 13 1 0 1.383324 0.576396 -0.208849 14 6 0 0.609571 -1.988250 -0.418175 15 1 0 0.533755 -1.653332 0.595053 16 1 0 0.560106 -3.057764 -0.441998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076263 0.000000 3 C 1.406119 2.130929 0.000000 4 H 2.136746 2.432199 1.075278 0.000000 5 H 2.130947 3.056730 1.088066 1.821337 0.000000 6 C 1.376304 2.107960 2.421705 3.377153 2.715547 7 H 2.114791 3.045407 2.706615 3.759285 2.561153 8 H 2.124209 2.427203 3.387344 4.249198 3.767916 9 C 2.927331 3.642087 2.679516 3.480174 2.798390 10 H 3.636040 4.497878 3.224399 4.063721 2.967136 11 C 2.783381 3.322309 3.192816 4.068156 3.508174 12 H 3.585506 4.158464 4.096487 5.044364 4.244239 13 H 2.786084 2.962188 3.419110 4.125989 4.015092 14 C 2.674161 3.220961 1.965610 2.410218 2.370820 15 H 2.778017 2.954162 2.345576 2.500602 3.093756 16 H 3.481288 4.040969 2.413562 2.564862 2.565772 6 7 8 9 10 6 C 0.000000 7 H 1.063068 0.000000 8 H 1.070291 1.806326 0.000000 9 C 2.729048 2.725673 3.500740 0.000000 10 H 3.278191 2.911419 4.092416 1.075414 0.000000 11 C 2.151610 2.403782 2.550507 1.370555 2.114433 12 H 2.603891 2.596812 2.750760 2.125300 2.447940 13 H 2.401918 3.030183 2.526567 2.134645 3.070853 14 C 3.140132 3.369268 4.009294 1.392907 2.128380 15 H 3.431012 3.940048 4.124293 2.116665 3.047140 16 H 4.059205 4.145938 4.997019 2.160814 2.499709 11 12 13 14 15 11 C 0.000000 12 H 1.075045 0.000000 13 H 1.074344 1.802305 0.000000 14 C 2.394244 3.371154 2.686991 0.000000 15 H 2.668177 3.722238 2.517879 1.069836 0.000000 16 H 3.374628 4.271995 3.733519 1.070922 1.746023 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 -1.437161 -0.200564 -0.255492 2 1 0 -1.862118 -0.258328 -1.242617 3 6 0 -1.117303 1.074318 0.244044 4 1 0 -1.556333 1.932727 -0.231991 5 1 0 -0.998979 1.163443 1.321980 6 6 0 -0.850420 -1.332564 0.262700 7 1 0 -0.586197 -1.364049 1.291927 8 1 0 -1.014965 -2.281748 -0.203667 9 6 0 1.412606 0.192513 0.286345 10 1 0 1.827930 0.263247 1.275799 11 6 0 1.214896 -1.045343 -0.267771 12 1 0 1.686282 -1.911342 0.160672 13 1 0 0.960176 -1.155680 -1.305633 14 6 0 0.771285 1.307366 -0.248446 15 1 0 0.621882 1.339369 -1.307314 16 1 0 0.958897 2.297998 0.112562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6252427 3.9095915 2.4259575 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 230.8730714416 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999282 0.000311 -0.003770 0.037697 Ang= 4.34 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=4724550. 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) = -231.620477317 A.U. after 13 cycles NFock= 13 Conv=0.93D-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 0.014342725 0.016368413 -0.001293607 2 1 0.000144821 0.000088190 0.000216173 3 6 0.021757372 -0.015714071 -0.009208423 4 1 -0.003143841 -0.000674765 -0.002381769 5 1 -0.003338230 0.001343580 0.008943852 6 6 -0.023693466 -0.005203444 0.005011017 7 1 0.000918511 -0.000442464 -0.006919762 8 1 0.000047575 0.003314662 -0.000649147 9 6 0.009947300 0.015661443 -0.006039121 10 1 0.000519610 0.000822833 -0.000261411 11 6 0.012201540 -0.009406133 0.005134093 12 1 -0.003264208 0.000515386 -0.002715999 13 1 0.001591707 -0.003690068 -0.000171904 14 6 -0.034663734 -0.003480039 0.013984978 15 1 0.003139623 0.005115021 0.004682294 16 1 0.003492694 -0.004618546 -0.008331263 ------------------------------------------------------------------- Cartesian Forces: Max 0.034663734 RMS 0.009479589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016145329 RMS 0.004138114 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12351 0.00768 0.01106 0.01596 0.01745 Eigenvalues --- 0.01767 0.01845 0.02004 0.02138 0.02265 Eigenvalues --- 0.02517 0.03153 0.03331 0.03597 0.04531 Eigenvalues --- 0.04896 0.06014 0.06246 0.07033 0.08707 Eigenvalues --- 0.08770 0.09249 0.10432 0.10544 0.11865 Eigenvalues --- 0.13160 0.13612 0.17777 0.23987 0.27888 Eigenvalues --- 0.29733 0.35465 0.35714 0.36710 0.39130 Eigenvalues --- 0.39288 0.39414 0.40203 0.40213 0.42091 Eigenvalues --- 0.46998 0.51186 Eigenvectors required to have negative eigenvalues: D28 R3 R14 D39 D6 1 -0.25868 -0.23554 0.23281 0.23247 -0.23233 D16 R2 D22 R13 D38 1 0.20856 0.19971 0.19705 -0.19248 0.17299 RFO step: Lambda0=5.929074206D-03 Lambda=-7.83741918D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04744177 RMS(Int)= 0.00210256 Iteration 2 RMS(Cart)= 0.00165239 RMS(Int)= 0.00125293 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00125293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03384 0.00018 0.00000 -0.00010 -0.00010 2.03374 R2 2.65718 0.01340 0.00000 -0.01589 -0.01743 2.63975 R3 2.60084 -0.01197 0.00000 0.02830 0.02793 2.62876 R4 5.24969 -0.00433 0.00000 0.04405 0.04555 5.29525 R5 2.03198 0.00041 0.00000 0.00129 0.00129 2.03327 R6 2.05615 -0.00858 0.00000 -0.03762 -0.03757 2.01858 R7 4.84861 -0.00651 0.00000 0.03801 0.03660 4.88521 R8 2.00891 0.00518 0.00000 0.02244 0.02300 2.03190 R9 2.02256 0.00136 0.00000 0.00502 0.00555 2.02810 R10 5.15078 0.00262 0.00000 0.08649 0.08715 5.23792 R11 4.77452 0.00648 0.00000 0.12918 0.12855 4.90307 R12 2.03224 0.00002 0.00000 -0.00010 -0.00010 2.03214 R13 2.58997 -0.00958 0.00000 0.01554 0.01505 2.60502 R14 2.63221 0.01615 0.00000 -0.00355 -0.00318 2.62904 R15 2.03154 0.00015 0.00000 0.00156 0.00156 2.03310 R16 2.03022 -0.00263 0.00000 -0.01229 -0.01267 2.01755 R17 2.02170 0.00245 0.00000 0.03939 0.03903 2.06072 R18 2.02375 0.00614 0.00000 0.03540 0.03690 2.06065 A1 2.05366 0.00133 0.00000 0.01196 0.01269 2.06634 A2 2.05953 0.00013 0.00000 -0.00556 -0.00523 2.05431 A3 1.54594 -0.00326 0.00000 -0.02678 -0.02685 1.51908 A4 2.11180 -0.00071 0.00000 0.00276 0.00126 2.11306 A5 1.00429 -0.00144 0.00000 0.03078 0.03173 1.03603 A6 1.85720 0.00736 0.00000 0.02578 0.02480 1.88200 A7 2.06423 0.00073 0.00000 0.01703 0.01741 2.08164 A8 2.03863 -0.00337 0.00000 -0.04934 -0.04998 1.98865 A9 2.00160 -0.00064 0.00000 0.01746 0.01724 2.01883 A10 1.21560 -0.00382 0.00000 -0.00562 -0.00648 1.20912 A11 2.08845 0.00132 0.00000 -0.00565 -0.00671 2.08175 A12 2.09419 0.00047 0.00000 -0.04548 -0.04631 2.04788 A13 2.01952 -0.00066 0.00000 0.00166 -0.00424 2.01528 A14 1.37777 -0.00202 0.00000 -0.08632 -0.08461 1.29315 A15 1.23936 -0.00014 0.00000 -0.04933 -0.04755 1.19182 A16 1.55213 -0.00104 0.00000 -0.06595 -0.06476 1.48737 A17 1.07877 0.00358 0.00000 -0.01996 -0.01899 1.05978 A18 1.83494 -0.00331 0.00000 0.02925 0.02785 1.86280 A19 2.07956 -0.00107 0.00000 -0.00911 -0.00970 2.06987 A20 2.06965 0.00014 0.00000 0.00313 0.00245 2.07210 A21 2.09583 0.00080 0.00000 -0.01183 -0.01274 2.08309 A22 2.09806 0.00062 0.00000 -0.00513 -0.00515 2.09292 A23 2.11476 -0.00004 0.00000 -0.02608 -0.03004 2.08472 A24 1.98912 0.00068 0.00000 -0.00282 -0.00292 1.98620 A25 1.37941 0.00246 0.00000 -0.09433 -0.09449 1.28492 A26 2.05810 -0.00082 0.00000 -0.01782 -0.01716 2.04093 A27 2.12973 -0.00645 0.00000 -0.06623 -0.06637 2.06336 A28 1.90756 0.00473 0.00000 0.07468 0.07419 1.98176 A29 1.27885 -0.00307 0.00000 -0.05403 -0.05286 1.22599 A30 1.17687 -0.00214 0.00000 -0.00083 0.00186 1.17873 D1 0.30366 0.00383 0.00000 0.04092 0.04047 0.34412 D2 2.80671 -0.00158 0.00000 0.02345 0.02261 2.82931 D3 3.07823 0.00615 0.00000 0.06759 0.06715 -3.13780 D4 -0.70190 0.00074 0.00000 0.05013 0.04929 -0.65261 D5 1.49898 -0.00321 0.00000 0.01681 0.01697 1.51595 D6 -2.28115 -0.00862 0.00000 -0.00065 -0.00090 -2.28205 D7 -2.94319 0.00056 0.00000 0.06057 0.05931 -2.88387 D8 -0.24101 0.00329 0.00000 -0.06598 -0.06607 -0.30708 D9 0.56662 -0.00202 0.00000 0.03024 0.02917 0.59579 D10 -3.01439 0.00072 0.00000 -0.09631 -0.09621 -3.11060 D11 1.64160 0.00016 0.00000 0.07968 0.07914 1.72074 D12 -1.93941 0.00289 0.00000 -0.04688 -0.04625 -1.98565 D13 3.05939 -0.00086 0.00000 -0.00253 -0.00238 3.05701 D14 0.88663 -0.00580 0.00000 -0.02452 -0.02415 0.86248 D15 -1.14975 -0.00080 0.00000 -0.01356 -0.01367 -1.16342 D16 2.31016 0.00476 0.00000 -0.02614 -0.02686 2.28330 D17 -1.44736 0.00009 0.00000 -0.04200 -0.04281 -1.49017 D18 -0.86395 0.00584 0.00000 0.03868 0.03652 -0.82743 D19 -1.33281 0.00096 0.00000 -0.01623 -0.01554 -1.34835 D20 2.23008 -0.00191 0.00000 0.11654 0.11782 2.34790 D21 1.52820 -0.00132 0.00000 -0.01897 -0.02022 1.50797 D22 -2.03617 0.00178 0.00000 -0.14191 -0.14095 -2.17712 D23 -3.13548 -0.00033 0.00000 0.03457 0.03483 -3.10065 D24 -0.96696 -0.00230 0.00000 0.07498 0.07750 -0.88946 D25 1.06408 0.00027 0.00000 0.04725 0.04879 1.11288 D26 0.85329 0.00073 0.00000 -0.06120 -0.06533 0.78797 D27 -1.50799 0.00094 0.00000 0.05683 0.05646 -1.45153 D28 2.08111 -0.00251 0.00000 0.14621 0.14550 2.22661 D29 -0.26630 0.00308 0.00000 -0.04221 -0.04176 -0.30806 D30 -2.96039 -0.00037 0.00000 0.04717 0.04728 -2.91311 D31 -3.11065 0.00353 0.00000 0.02489 0.02496 -3.08568 D32 0.47845 0.00008 0.00000 0.11428 0.11400 0.59245 D33 -1.75660 -0.00356 0.00000 -0.06037 -0.05931 -1.81591 D34 2.07295 -0.00131 0.00000 -0.07384 -0.07317 1.99978 D35 2.83013 -0.00044 0.00000 -0.00010 0.00080 2.83094 D36 0.37649 0.00181 0.00000 -0.01356 -0.01306 0.36343 D37 -0.60704 -0.00109 0.00000 -0.06887 -0.06805 -0.67509 D38 -3.06068 0.00116 0.00000 -0.08234 -0.08191 3.14059 D39 -2.11848 0.00359 0.00000 -0.10045 -0.09990 -2.21837 D40 1.44473 0.00034 0.00000 -0.01614 -0.01601 1.42872 D41 1.43684 -0.00119 0.00000 -0.01046 -0.01165 1.42520 D42 -2.31170 -0.00704 0.00000 -0.04600 -0.04812 -2.35982 D43 -1.59631 0.00214 0.00000 0.05395 0.05339 -1.54293 D44 2.18185 0.00571 0.00000 0.06814 0.06911 2.25096 Item Value Threshold Converged? Maximum Force 0.016145 0.000450 NO RMS Force 0.004138 0.000300 NO Maximum Displacement 0.188387 0.001800 NO RMS Displacement 0.047649 0.001200 NO Predicted change in Energy=-1.641552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172540 -0.114122 -0.890054 2 1 0 -1.477518 0.358759 0.027334 3 6 0 -1.203969 -1.508872 -0.960798 4 1 0 -1.809526 -2.057591 -0.260871 5 1 0 -1.185747 -1.892867 -1.957409 6 6 0 -0.406176 0.632701 -1.778902 7 1 0 -0.287944 0.287132 -2.790206 8 1 0 -0.403012 1.698397 -1.652038 9 6 0 1.410508 -1.271624 -1.251259 10 1 0 1.697278 -1.721591 -2.184905 11 6 0 1.465498 0.100963 -1.135964 12 1 0 2.043232 0.675694 -1.838388 13 1 0 1.390652 0.549960 -0.170222 14 6 0 0.606687 -1.997654 -0.378182 15 1 0 0.575392 -1.662359 0.659007 16 1 0 0.576240 -3.082284 -0.486477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076210 0.000000 3 C 1.396897 2.130559 0.000000 4 H 2.139789 2.456021 1.075960 0.000000 5 H 2.074453 3.015652 1.068185 1.815069 0.000000 6 C 1.391081 2.117854 2.427365 3.392857 2.649167 7 H 2.134032 3.059207 2.722401 3.769678 2.500399 8 H 2.111402 2.401975 3.377265 4.245123 3.688238 9 C 2.853493 3.554384 2.641239 3.459369 2.761364 10 H 3.535032 4.393312 3.156093 4.014036 2.897054 11 C 2.658191 3.175069 3.122227 4.018822 3.417489 12 H 3.444465 3.997130 4.010836 4.980276 4.127708 13 H 2.743924 2.881317 3.405269 4.129005 3.974830 14 C 2.641090 3.171914 1.963880 2.419802 2.391184 15 H 2.802123 2.949299 2.411109 2.586546 3.162337 16 H 3.468587 4.040136 2.422756 2.606296 2.585141 6 7 8 9 10 6 C 0.000000 7 H 1.075237 0.000000 8 H 1.073226 1.816683 0.000000 9 C 2.684251 2.771790 3.502928 0.000000 10 H 3.183088 2.888332 4.048640 1.075362 0.000000 11 C 2.049214 2.417796 2.511864 1.378518 2.115586 12 H 2.450507 2.547807 2.657961 2.130049 2.446780 13 H 2.413149 3.122672 2.594594 2.118302 3.051706 14 C 3.147487 3.440708 4.037697 1.391226 2.128344 15 H 3.489150 4.054989 4.194387 2.121134 3.057773 16 H 4.054209 4.172163 5.017208 2.135271 2.448034 11 12 13 14 15 11 C 0.000000 12 H 1.075868 0.000000 13 H 1.067641 1.795675 0.000000 14 C 2.390812 3.367885 2.673609 0.000000 15 H 2.668991 3.722637 2.499325 1.090487 0.000000 16 H 3.368334 4.254659 3.735837 1.090448 1.824369 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 -1.372214 0.245270 -0.283257 2 1 0 -1.756854 0.306378 -1.286525 3 6 0 -0.716069 1.359329 0.245577 4 1 0 -0.878961 2.325709 -0.198570 5 1 0 -0.631715 1.347717 1.310363 6 6 0 -1.192425 -1.020761 0.264418 7 1 0 -1.042949 -1.118590 1.324711 8 1 0 -1.702798 -1.838699 -0.207079 9 6 0 1.378371 -0.249149 0.293158 10 1 0 1.734006 -0.324485 1.305211 11 6 0 0.758918 -1.343479 -0.271672 12 1 0 0.884683 -2.317402 0.167816 13 1 0 0.589872 -1.364949 -1.325626 14 6 0 1.154141 1.014282 -0.244404 15 1 0 1.087661 1.084297 -1.330609 16 1 0 1.652719 1.867068 0.217390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017656 4.0790417 2.4990090 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 232.3631375923 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987129 -0.003815 0.006136 0.159764 Ang= -18.41 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=4724691. 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) = -231.618188536 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 0.000477260 0.013953832 -0.002236430 2 1 0.000466644 0.000120590 0.000194531 3 6 0.009371913 0.003036230 0.002153907 4 1 -0.000799376 0.000038369 -0.001723021 5 1 0.000477813 -0.010660491 -0.002303649 6 6 -0.019638276 -0.009456301 0.009654241 7 1 0.001589580 0.001230231 0.001438187 8 1 0.004201576 0.002072265 -0.001798448 9 6 0.007052599 0.008489497 -0.005709712 10 1 0.000246597 -0.000248574 0.000060319 11 6 0.011142026 -0.002499290 -0.006079715 12 1 0.000757229 -0.000771126 -0.000115224 13 1 -0.001623442 0.001906881 0.003984919 14 6 -0.010661666 -0.012415516 0.010103158 15 1 -0.003168138 -0.004341449 -0.009778849 16 1 0.000107660 0.009544854 0.002155789 ------------------------------------------------------------------- Cartesian Forces: Max 0.019638276 RMS 0.006389538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011866368 RMS 0.003201653 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10399 0.00729 0.01195 0.01527 0.01728 Eigenvalues --- 0.01771 0.01853 0.01985 0.02099 0.02267 Eigenvalues --- 0.02508 0.03108 0.03260 0.03687 0.04329 Eigenvalues --- 0.04855 0.05638 0.06403 0.07668 0.08629 Eigenvalues --- 0.08761 0.09361 0.10083 0.10339 0.11679 Eigenvalues --- 0.13331 0.13757 0.17590 0.23607 0.28507 Eigenvalues --- 0.29388 0.35338 0.35634 0.36346 0.39129 Eigenvalues --- 0.39283 0.39479 0.40203 0.40215 0.42086 Eigenvalues --- 0.47270 0.51166 Eigenvectors required to have negative eigenvalues: D6 D28 D44 D39 R14 1 0.24719 0.23126 -0.21914 -0.21887 -0.21371 D16 R3 R13 R2 A10 1 -0.21363 0.21152 0.19014 -0.18257 0.18082 RFO step: Lambda0=1.990173113D-03 Lambda=-5.50224988D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03342258 RMS(Int)= 0.00197451 Iteration 2 RMS(Cart)= 0.00156543 RMS(Int)= 0.00068215 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00068214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03374 0.00009 0.00000 -0.00137 -0.00137 2.03237 R2 2.63975 0.00592 0.00000 0.01540 0.01444 2.65419 R3 2.62876 -0.01027 0.00000 -0.01783 -0.01780 2.61097 R4 5.29525 0.00000 0.00000 0.01672 0.01702 5.31227 R5 2.03327 -0.00069 0.00000 0.00087 0.00087 2.03414 R6 2.01858 0.00691 0.00000 0.03660 0.03630 2.05488 R7 4.88521 -0.00441 0.00000 -0.07102 -0.07173 4.81347 R8 2.03190 0.00110 0.00000 -0.00640 -0.00641 2.02549 R9 2.02810 0.00211 0.00000 0.00365 0.00379 2.03189 R10 5.23792 0.00212 0.00000 -0.00735 -0.00668 5.23124 R11 4.90307 0.00204 0.00000 -0.01015 -0.01027 4.89280 R12 2.03214 0.00012 0.00000 0.00063 0.00063 2.03277 R13 2.60502 -0.00156 0.00000 0.00885 0.00871 2.61373 R14 2.62904 0.01187 0.00000 0.01251 0.01248 2.64152 R15 2.03310 0.00007 0.00000 0.00020 0.00020 2.03330 R16 2.01755 0.00536 0.00000 0.00578 0.00569 2.02324 R17 2.06072 -0.00925 0.00000 -0.03584 -0.03560 2.02512 R18 2.06065 -0.00828 0.00000 -0.03877 -0.03781 2.02283 A1 2.06634 0.00046 0.00000 -0.01924 -0.01869 2.04765 A2 2.05431 0.00122 0.00000 0.02075 0.02092 2.07522 A3 1.51908 0.00075 0.00000 -0.01797 -0.01726 1.50183 A4 2.11306 -0.00197 0.00000 -0.00625 -0.00728 2.10578 A5 1.03603 -0.00321 0.00000 -0.00085 -0.00137 1.03466 A6 1.88200 0.00155 0.00000 -0.00395 -0.00463 1.87737 A7 2.08164 -0.00310 0.00000 -0.02814 -0.02785 2.05379 A8 1.98865 0.00730 0.00000 0.12422 0.12334 2.11198 A9 2.01883 -0.00390 0.00000 -0.05820 -0.05908 1.95976 A10 1.20912 -0.00049 0.00000 0.06150 0.05906 1.26818 A11 2.08175 -0.00078 0.00000 -0.02885 -0.02930 2.05244 A12 2.04788 0.00317 0.00000 0.02237 0.02266 2.07054 A13 2.01528 -0.00140 0.00000 -0.00316 -0.00296 2.01231 A14 1.29315 0.00162 0.00000 -0.00337 -0.00380 1.28935 A15 1.19182 0.00218 0.00000 0.02064 0.02098 1.21280 A16 1.48737 0.00253 0.00000 0.00184 0.00206 1.48943 A17 1.05978 0.00126 0.00000 0.00098 0.00125 1.06103 A18 1.86280 -0.00413 0.00000 -0.00235 -0.00304 1.85975 A19 2.06987 -0.00073 0.00000 -0.00643 -0.00627 2.06359 A20 2.07210 -0.00108 0.00000 -0.00933 -0.00907 2.06303 A21 2.08309 0.00182 0.00000 0.01583 0.01536 2.09845 A22 2.09292 -0.00054 0.00000 -0.01724 -0.01754 2.07538 A23 2.08472 0.00106 0.00000 0.00135 0.00073 2.08546 A24 1.98620 0.00016 0.00000 -0.00920 -0.00967 1.97653 A25 1.28492 0.00219 0.00000 -0.02941 -0.02937 1.25555 A26 2.04093 0.00085 0.00000 0.05071 0.05017 2.09111 A27 2.06336 0.00206 0.00000 0.02371 0.02372 2.08708 A28 1.98176 -0.00318 0.00000 -0.02764 -0.03007 1.95169 A29 1.22599 0.00294 0.00000 0.03068 0.02989 1.25588 A30 1.17873 0.00199 0.00000 0.05709 0.05692 1.23564 D1 0.34412 0.00158 0.00000 -0.00865 -0.00920 0.33492 D2 2.82931 0.00076 0.00000 0.02829 0.02880 2.85811 D3 -3.13780 0.00086 0.00000 -0.02044 -0.02138 3.12401 D4 -0.65261 0.00004 0.00000 0.01649 0.01662 -0.63599 D5 1.51595 -0.00043 0.00000 -0.01834 -0.01869 1.49726 D6 -2.28205 -0.00124 0.00000 0.01860 0.01931 -2.26274 D7 -2.88387 -0.00033 0.00000 -0.00657 -0.00717 -2.89104 D8 -0.30708 0.00108 0.00000 -0.02515 -0.02552 -0.33260 D9 0.59579 0.00053 0.00000 0.01263 0.01273 0.60852 D10 -3.11060 0.00194 0.00000 -0.00595 -0.00561 -3.11622 D11 1.72074 -0.00256 0.00000 0.00918 0.00829 1.72903 D12 -1.98565 -0.00115 0.00000 -0.00940 -0.01006 -1.99571 D13 3.05701 0.00025 0.00000 0.04517 0.04459 3.10160 D14 0.86248 -0.00133 0.00000 0.05524 0.05423 0.91671 D15 -1.16342 0.00197 0.00000 0.06059 0.06046 -1.10296 D16 2.28330 0.00210 0.00000 -0.04026 -0.04167 2.24163 D17 -1.49017 0.00143 0.00000 0.00377 0.00201 -1.48816 D18 -0.82743 0.00322 0.00000 0.04999 0.05109 -0.77634 D19 -1.34835 -0.00243 0.00000 -0.03762 -0.03709 -1.38545 D20 2.34790 -0.00524 0.00000 -0.02755 -0.02775 2.32015 D21 1.50797 0.00298 0.00000 0.02908 0.02885 1.53682 D22 -2.17712 0.00446 0.00000 0.00250 0.00218 -2.17494 D23 -3.10065 -0.00003 0.00000 0.02498 0.02483 -3.07582 D24 -0.88946 -0.00353 0.00000 0.01497 0.01474 -0.87472 D25 1.11288 0.00063 0.00000 0.03436 0.03391 1.14679 D26 0.78797 0.00307 0.00000 0.00523 0.00513 0.79310 D27 -1.45153 -0.00339 0.00000 -0.02179 -0.02196 -1.47348 D28 2.22661 -0.00486 0.00000 0.03295 0.03267 2.25928 D29 -0.30806 0.00193 0.00000 -0.01277 -0.01258 -0.32064 D30 -2.91311 0.00045 0.00000 0.04198 0.04204 -2.87107 D31 -3.08568 0.00212 0.00000 -0.01101 -0.01067 -3.09636 D32 0.59245 0.00064 0.00000 0.04373 0.04395 0.63640 D33 -1.81591 0.00126 0.00000 0.03573 0.03677 -1.77913 D34 1.99978 0.00287 0.00000 -0.02367 -0.02427 1.97550 D35 2.83094 0.00096 0.00000 0.03803 0.03908 2.87001 D36 0.36343 0.00258 0.00000 -0.02137 -0.02197 0.34146 D37 -0.67509 0.00085 0.00000 0.03689 0.03774 -0.63734 D38 3.14059 0.00246 0.00000 -0.02251 -0.02330 3.11729 D39 -2.21837 0.00332 0.00000 -0.02917 -0.02905 -2.24742 D40 1.42872 0.00216 0.00000 0.02502 0.02521 1.45393 D41 1.42520 -0.00150 0.00000 -0.03278 -0.03388 1.39131 D42 -2.35982 -0.00115 0.00000 0.04155 0.04030 -2.31952 D43 -1.54293 0.00025 0.00000 0.00145 0.00087 -1.54206 D44 2.25096 0.00041 0.00000 -0.08422 -0.08365 2.16731 Item Value Threshold Converged? Maximum Force 0.011866 0.000450 NO RMS Force 0.003202 0.000300 NO Maximum Displacement 0.203217 0.001800 NO RMS Displacement 0.033015 0.001200 NO Predicted change in Energy=-1.902980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183524 -0.099452 -0.892501 2 1 0 -1.482611 0.345934 0.039620 3 6 0 -1.234213 -1.500134 -0.983309 4 1 0 -1.846245 -2.025495 -0.270504 5 1 0 -1.203406 -2.000404 -1.948298 6 6 0 -0.401268 0.635019 -1.762916 7 1 0 -0.309594 0.278462 -2.769548 8 1 0 -0.368075 1.703704 -1.649205 9 6 0 1.423968 -1.254269 -1.250099 10 1 0 1.709699 -1.700991 -2.186003 11 6 0 1.469778 0.123853 -1.141828 12 1 0 2.053556 0.682338 -1.852473 13 1 0 1.436370 0.577757 -0.172731 14 6 0 0.631357 -2.003014 -0.375409 15 1 0 0.537106 -1.701571 0.648640 16 1 0 0.586157 -3.067094 -0.482772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075486 0.000000 3 C 1.404537 2.125100 0.000000 4 H 2.129723 2.419108 1.076419 0.000000 5 H 2.174563 3.087892 1.087394 1.796905 0.000000 6 C 1.381663 2.121793 2.420838 3.375438 2.761022 7 H 2.104728 3.044987 2.684954 3.730247 2.581973 8 H 2.118710 2.436773 3.384995 4.241784 3.808892 9 C 2.874107 3.559807 2.682825 3.499812 2.819094 10 H 3.550889 4.397061 3.186445 4.052058 2.938083 11 C 2.674330 3.187749 3.158168 4.046592 3.508386 12 H 3.465751 4.024632 4.040799 5.004342 4.220674 13 H 2.800093 2.935862 3.479465 4.190709 4.094871 14 C 2.680434 3.187267 2.025532 2.479923 2.416680 15 H 2.811132 2.939803 2.416900 2.574900 3.140505 16 H 3.479447 4.025104 2.453498 2.654537 2.547181 6 7 8 9 10 6 C 0.000000 7 H 1.071842 0.000000 8 H 1.075231 1.813809 0.000000 9 C 2.676541 2.768253 3.481423 0.000000 10 H 3.176810 2.887266 4.024580 1.075695 0.000000 11 C 2.036628 2.416514 2.476099 1.383127 2.116109 12 H 2.456913 2.566830 2.636058 2.123601 2.430995 13 H 2.430819 3.143474 2.589161 2.125370 3.052977 14 C 3.154474 3.438375 4.044896 1.397832 2.128918 15 H 3.486516 4.039980 4.206583 2.142851 3.067600 16 H 4.039730 4.150236 5.003164 2.139405 2.455520 11 12 13 14 15 11 C 0.000000 12 H 1.075973 0.000000 13 H 1.070652 1.792593 0.000000 14 C 2.411206 3.378682 2.710997 0.000000 15 H 2.721732 3.773355 2.584310 1.071646 0.000000 16 H 3.375986 4.252950 3.755520 1.070437 1.774022 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 -1.405960 -0.057250 -0.287146 2 1 0 -1.777196 -0.061416 -1.296521 3 6 0 -1.019108 1.180494 0.252355 4 1 0 -1.394273 2.071418 -0.221125 5 1 0 -0.886729 1.307614 1.324148 6 6 0 -0.943963 -1.239168 0.259316 7 1 0 -0.801369 -1.272945 1.321094 8 1 0 -1.241832 -2.167540 -0.194029 9 6 0 1.408004 0.038011 0.289935 10 1 0 1.766790 0.046361 1.303997 11 6 0 1.024591 -1.172438 -0.258560 12 1 0 1.362696 -2.083353 0.203650 13 1 0 0.904541 -1.256011 -1.319173 14 6 0 0.940916 1.237313 -0.255444 15 1 0 0.814166 1.326717 -1.315806 16 1 0 1.226315 2.167391 0.191029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654785 4.0169428 2.4648983 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 231.3043589109 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994381 0.003665 0.000528 -0.105796 Ang= 12.15 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=4724691. 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) = -231.618254590 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0019 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 -0.002438662 -0.012386162 -0.001089848 2 1 -0.000393639 0.000723598 -0.000392683 3 6 0.003493043 0.002326194 -0.000815253 4 1 0.001199442 -0.000672893 0.001313027 5 1 0.001271217 0.008364204 0.006362407 6 6 -0.005192384 0.000407726 0.002780915 7 1 0.003153771 0.001850923 -0.001964852 8 1 0.001822530 0.000353672 -0.001441422 9 6 -0.002901858 -0.003380684 0.004439065 10 1 0.000273135 -0.000502222 0.000436543 11 6 0.006102324 -0.000214509 -0.004642503 12 1 -0.000006314 -0.000083778 -0.000629835 13 1 -0.003476877 0.000870186 0.002416096 14 6 -0.003801814 0.002157355 -0.004615675 15 1 -0.000004520 0.004657802 0.001235611 16 1 0.000900606 -0.004471413 -0.003391594 ------------------------------------------------------------------- Cartesian Forces: Max 0.012386162 RMS 0.003436598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009126770 RMS 0.002207144 Search for a saddle point. Step number 18 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11276 0.00587 0.01205 0.01413 0.01747 Eigenvalues --- 0.01809 0.01862 0.01994 0.02186 0.02262 Eigenvalues --- 0.02574 0.03150 0.03307 0.03659 0.04327 Eigenvalues --- 0.05426 0.05909 0.06657 0.08237 0.08671 Eigenvalues --- 0.09081 0.09601 0.10541 0.10743 0.11815 Eigenvalues --- 0.13322 0.14817 0.17665 0.24250 0.29219 Eigenvalues --- 0.30561 0.35624 0.35755 0.36650 0.39131 Eigenvalues --- 0.39300 0.39491 0.40209 0.40216 0.42135 Eigenvalues --- 0.47297 0.51409 Eigenvectors required to have negative eigenvalues: D6 D44 D28 R14 R3 1 -0.24813 0.22773 -0.22665 0.22471 -0.21898 D39 R2 D16 R13 A10 1 0.21838 0.21396 0.20648 -0.19353 -0.18957 RFO step: Lambda0=2.244421744D-07 Lambda=-2.99372648D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03009066 RMS(Int)= 0.00095811 Iteration 2 RMS(Cart)= 0.00078738 RMS(Int)= 0.00037774 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00037774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 0.00007 0.00000 0.00021 0.00021 2.03258 R2 2.65419 -0.00913 0.00000 -0.02281 -0.02212 2.63208 R3 2.61097 0.00265 0.00000 0.00266 0.00264 2.61361 R4 5.31227 -0.00311 0.00000 -0.00644 -0.00687 5.30540 R5 2.03414 0.00052 0.00000 -0.00080 -0.00080 2.03334 R6 2.05488 -0.00744 0.00000 -0.03400 -0.03411 2.02077 R7 4.81347 -0.00171 0.00000 -0.06040 -0.05945 4.75402 R8 2.02549 0.00205 0.00000 0.00435 0.00449 2.02998 R9 2.03189 0.00021 0.00000 -0.00659 -0.00641 2.02549 R10 5.23124 0.00055 0.00000 0.00602 0.00537 5.23661 R11 4.89280 0.00003 0.00000 0.00210 0.00222 4.89502 R12 2.03277 -0.00010 0.00000 0.00079 0.00079 2.03356 R13 2.61373 0.00047 0.00000 0.00133 0.00115 2.61488 R14 2.64152 -0.00402 0.00000 -0.00935 -0.00933 2.63219 R15 2.03330 0.00037 0.00000 0.00029 0.00029 2.03358 R16 2.02324 0.00319 0.00000 0.01490 0.01468 2.03791 R17 2.02512 0.00416 0.00000 0.01439 0.01462 2.03974 R18 2.02283 0.00316 0.00000 0.02386 0.02323 2.04606 A1 2.04765 0.00039 0.00000 -0.00293 -0.00323 2.04442 A2 2.07522 -0.00051 0.00000 -0.00252 -0.00256 2.07266 A3 1.50183 0.00118 0.00000 0.01054 0.01073 1.51256 A4 2.10578 -0.00024 0.00000 -0.00423 -0.00442 2.10137 A5 1.03466 -0.00198 0.00000 -0.03300 -0.03347 1.00119 A6 1.87737 0.00006 0.00000 -0.00388 -0.00394 1.87343 A7 2.05379 0.00243 0.00000 0.02174 0.02158 2.07537 A8 2.11198 -0.00752 0.00000 -0.06235 -0.06194 2.05005 A9 1.95976 0.00368 0.00000 0.03430 0.03443 1.99419 A10 1.26818 0.00213 0.00000 0.02289 0.02337 1.29155 A11 2.05244 0.00163 0.00000 0.03268 0.03265 2.08509 A12 2.07054 0.00170 0.00000 0.02270 0.02311 2.09365 A13 2.01231 -0.00238 0.00000 -0.04381 -0.04443 1.96788 A14 1.28935 0.00052 0.00000 0.01293 0.01297 1.30232 A15 1.21280 -0.00074 0.00000 -0.00024 0.00017 1.21297 A16 1.48943 0.00046 0.00000 0.01825 0.01820 1.50763 A17 1.06103 -0.00070 0.00000 -0.00794 -0.00764 1.05339 A18 1.85975 0.00025 0.00000 -0.00724 -0.00738 1.85237 A19 2.06359 -0.00098 0.00000 -0.00976 -0.00972 2.05388 A20 2.06303 -0.00046 0.00000 -0.01332 -0.01313 2.04990 A21 2.09845 0.00149 0.00000 0.02438 0.02403 2.12248 A22 2.07538 -0.00007 0.00000 -0.01031 -0.01027 2.06511 A23 2.08546 0.00004 0.00000 0.01518 0.01539 2.10084 A24 1.97653 0.00070 0.00000 -0.00478 -0.00489 1.97164 A25 1.25555 0.00116 0.00000 0.01549 0.01520 1.27075 A26 2.09111 -0.00164 0.00000 -0.01565 -0.01548 2.07563 A27 2.08708 -0.00357 0.00000 -0.03293 -0.03280 2.05428 A28 1.95169 0.00438 0.00000 0.05421 0.05416 2.00585 A29 1.25588 0.00043 0.00000 0.01671 0.01639 1.27227 A30 1.23564 -0.00535 0.00000 -0.01307 -0.01340 1.22225 D1 0.33492 0.00063 0.00000 0.00313 0.00334 0.33826 D2 2.85811 -0.00047 0.00000 0.00474 0.00527 2.86338 D3 3.12401 -0.00055 0.00000 -0.02750 -0.02751 3.09650 D4 -0.63599 -0.00165 0.00000 -0.02590 -0.02558 -0.66157 D5 1.49726 0.00034 0.00000 -0.00638 -0.00617 1.49109 D6 -2.26274 -0.00076 0.00000 -0.00477 -0.00424 -2.26698 D7 -2.89104 -0.00029 0.00000 -0.02414 -0.02406 -2.91510 D8 -0.33260 0.00061 0.00000 -0.01797 -0.01748 -0.35008 D9 0.60852 0.00074 0.00000 0.00705 0.00742 0.61595 D10 -3.11622 0.00164 0.00000 0.01322 0.01400 -3.10222 D11 1.72903 -0.00155 0.00000 -0.03361 -0.03368 1.69535 D12 -1.99571 -0.00065 0.00000 -0.02744 -0.02711 -2.02282 D13 3.10160 -0.00029 0.00000 0.01800 0.01786 3.11946 D14 0.91671 -0.00087 0.00000 0.01328 0.01336 0.93007 D15 -1.10296 -0.00043 0.00000 0.01839 0.01824 -1.08473 D16 2.24163 0.00356 0.00000 0.02242 0.02291 2.26454 D17 -1.48816 0.00237 0.00000 0.02215 0.02259 -1.46557 D18 -0.77634 -0.00121 0.00000 0.00543 0.00640 -0.76994 D19 -1.38545 0.00187 0.00000 0.00410 0.00492 -1.38052 D20 2.32015 -0.00029 0.00000 -0.02275 -0.02137 2.29878 D21 1.53682 -0.00063 0.00000 0.01385 0.01392 1.55074 D22 -2.17494 0.00151 0.00000 0.04408 0.04346 -2.13148 D23 -3.07582 -0.00092 0.00000 -0.01686 -0.01695 -3.09277 D24 -0.87472 -0.00214 0.00000 -0.03876 -0.03888 -0.91360 D25 1.14679 -0.00059 0.00000 -0.00781 -0.00803 1.13876 D26 0.79310 0.00145 0.00000 0.02005 0.02011 0.81320 D27 -1.47348 -0.00045 0.00000 -0.01972 -0.01977 -1.49326 D28 2.25928 -0.00192 0.00000 -0.01827 -0.01847 2.24080 D29 -0.32064 0.00046 0.00000 0.00782 0.00781 -0.31283 D30 -2.87107 -0.00102 0.00000 0.00927 0.00911 -2.86196 D31 -3.09636 0.00041 0.00000 0.00680 0.00714 -3.08922 D32 0.63640 -0.00106 0.00000 0.00825 0.00844 0.64484 D33 -1.77913 -0.00034 0.00000 -0.00077 -0.00086 -1.77999 D34 1.97550 -0.00033 0.00000 -0.02912 -0.02942 1.94609 D35 2.87001 -0.00087 0.00000 -0.01390 -0.01391 2.85610 D36 0.34146 -0.00086 0.00000 -0.04225 -0.04246 0.29900 D37 -0.63734 -0.00093 0.00000 -0.01215 -0.01256 -0.64991 D38 3.11729 -0.00092 0.00000 -0.04050 -0.04111 3.07617 D39 -2.24742 0.00127 0.00000 0.01585 0.01632 -2.23110 D40 1.45393 0.00010 0.00000 0.01949 0.01975 1.47368 D41 1.39131 0.00102 0.00000 0.00469 0.00505 1.39637 D42 -2.31952 -0.00141 0.00000 0.00463 0.00539 -2.31413 D43 -1.54206 -0.00180 0.00000 -0.02054 -0.02071 -1.56277 D44 2.16731 -0.00007 0.00000 -0.02668 -0.02687 2.14044 Item Value Threshold Converged? Maximum Force 0.009127 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 0.142891 0.001800 NO RMS Displacement 0.030116 0.001200 NO Predicted change in Energy=-1.550311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208352 -0.101001 -0.887901 2 1 0 -1.505400 0.352747 0.040960 3 6 0 -1.230243 -1.492237 -0.950928 4 1 0 -1.817576 -2.036335 -0.232066 5 1 0 -1.194504 -1.942544 -1.920177 6 6 0 -0.422198 0.626919 -1.762519 7 1 0 -0.291790 0.279042 -2.770450 8 1 0 -0.382716 1.695175 -1.684331 9 6 0 1.428968 -1.256668 -1.234364 10 1 0 1.743137 -1.707530 -2.159589 11 6 0 1.476699 0.123222 -1.142992 12 1 0 2.080919 0.661274 -1.852543 13 1 0 1.425112 0.608051 -0.181085 14 6 0 0.621506 -2.016643 -0.391391 15 1 0 0.510295 -1.713028 0.638426 16 1 0 0.585198 -3.085800 -0.558387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075596 0.000000 3 C 1.392834 2.112704 0.000000 4 H 2.132320 2.424811 1.075995 0.000000 5 H 2.111176 3.034975 1.069344 1.801869 0.000000 6 C 1.383063 2.121563 2.408825 3.373764 2.687648 7 H 2.128030 3.063055 2.707172 3.759306 2.544268 8 H 2.131250 2.457470 3.378724 4.253476 3.734652 9 C 2.900183 3.581506 2.684629 3.486048 2.797029 10 H 3.592967 4.431720 3.216861 4.062281 2.956735 11 C 2.706446 3.216728 3.158185 4.042984 3.465073 12 H 3.511538 4.067213 4.051458 5.010120 4.184835 13 H 2.817352 2.949980 3.471999 4.184543 4.048748 14 C 2.695289 3.213202 2.004259 2.444359 2.374988 15 H 2.807499 2.947443 2.367333 2.506245 3.083094 16 H 3.497774 4.068590 2.447317 2.642193 2.515720 6 7 8 9 10 6 C 0.000000 7 H 1.074221 0.000000 8 H 1.071841 1.786996 0.000000 9 C 2.693263 2.771096 3.492571 0.000000 10 H 3.208736 2.908701 4.040238 1.076113 0.000000 11 C 2.059936 2.408413 2.494296 1.383735 2.110950 12 H 2.504971 2.572626 2.677078 2.117944 2.412386 13 H 2.431839 3.124229 2.590333 2.141633 3.062276 14 C 3.155587 3.429898 4.056815 1.392897 2.116632 15 H 3.479861 4.028910 4.220014 2.135314 3.057583 16 H 4.031012 4.121225 5.006229 2.124762 2.409211 11 12 13 14 15 11 C 0.000000 12 H 1.076125 0.000000 13 H 1.078418 1.796298 0.000000 14 C 2.423898 3.381729 2.753004 0.000000 15 H 2.734813 3.782737 2.626005 1.079385 0.000000 16 H 3.381473 4.237049 3.806882 1.082729 1.822765 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 -1.428159 -0.050735 -0.273412 2 1 0 -1.809939 -0.059983 -1.278929 3 6 0 -1.011367 1.176517 0.236614 4 1 0 -1.362036 2.080129 -0.230591 5 1 0 -0.880127 1.251626 1.295213 6 6 0 -0.954585 -1.231416 0.269342 7 1 0 -0.767886 -1.289984 1.325592 8 1 0 -1.251747 -2.171187 -0.151809 9 6 0 1.420205 0.039025 0.264947 10 1 0 1.817461 0.041504 1.265047 11 6 0 1.032808 -1.177002 -0.269773 12 1 0 1.401824 -2.077497 0.189553 13 1 0 0.875279 -1.280314 -1.331609 14 6 0 0.935116 1.244694 -0.236262 15 1 0 0.781639 1.343831 -1.300071 16 1 0 1.231431 2.155381 0.268861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883124 3.9867254 2.4473501 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 231.2192001881 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001426 -0.003834 0.000194 Ang= -0.47 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=4724608. 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) = -231.618840186 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0018 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 0.005813582 0.001547784 0.004520175 2 1 -0.000567122 0.002578206 -0.000819198 3 6 0.004472471 -0.003373160 -0.001002068 4 1 -0.000316172 -0.000142701 -0.000659749 5 1 -0.001000156 -0.003622548 -0.003139523 6 6 -0.004218447 0.000058384 -0.003800374 7 1 -0.000126125 -0.001851897 0.000609112 8 1 0.000733915 0.002916388 0.002834323 9 6 -0.001317181 0.003165473 -0.002694899 10 1 0.000275013 0.000181241 -0.000195002 11 6 0.006363969 -0.000347226 0.004069764 12 1 -0.001587562 0.000791994 -0.001248245 13 1 -0.002850086 -0.003022833 -0.002309484 14 6 -0.007974037 -0.000528051 0.003030875 15 1 0.002209256 -0.002823573 -0.002952293 16 1 0.000088684 0.004472519 0.003756588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007974037 RMS 0.002910870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005813496 RMS 0.001659802 Search for a saddle point. Step number 19 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09834 -0.00176 0.01125 0.01326 0.01739 Eigenvalues --- 0.01808 0.01873 0.02039 0.02134 0.02267 Eigenvalues --- 0.02555 0.03105 0.03330 0.04008 0.04439 Eigenvalues --- 0.05736 0.06337 0.07098 0.08178 0.08640 Eigenvalues --- 0.09154 0.10330 0.10565 0.11530 0.12199 Eigenvalues --- 0.13328 0.15437 0.17710 0.24343 0.29390 Eigenvalues --- 0.32149 0.35704 0.36238 0.36745 0.39131 Eigenvalues --- 0.39299 0.39622 0.40210 0.40247 0.42236 Eigenvalues --- 0.47325 0.51621 Eigenvectors required to have negative eigenvalues: D6 D39 R3 R14 D28 1 -0.25523 0.22310 -0.22298 0.22232 -0.22229 D16 D44 R2 R13 R11 1 0.20920 0.19872 0.19383 -0.19037 0.18756 RFO step: Lambda0=2.787181551D-04 Lambda=-2.00224782D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.04309276 RMS(Int)= 0.00203106 Iteration 2 RMS(Cart)= 0.00228959 RMS(Int)= 0.00067950 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00067950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00054 0.00000 -0.00068 -0.00068 2.03190 R2 2.63208 0.00581 0.00000 -0.01172 -0.01223 2.61985 R3 2.61361 -0.00210 0.00000 0.01796 0.01755 2.63116 R4 5.30540 -0.00157 0.00000 -0.10404 -0.10350 5.20191 R5 2.03334 -0.00020 0.00000 -0.00045 -0.00045 2.03289 R6 2.02077 0.00300 0.00000 0.00896 0.00958 2.03034 R7 4.75402 -0.00174 0.00000 0.18252 0.18192 4.93594 R8 2.02998 0.00005 0.00000 -0.00629 -0.00648 2.02350 R9 2.02549 0.00255 0.00000 -0.00733 -0.00710 2.01839 R10 5.23661 -0.00038 0.00000 -0.04805 -0.04784 5.18877 R11 4.89502 0.00033 0.00000 -0.11352 -0.11360 4.78142 R12 2.03356 0.00017 0.00000 -0.00121 -0.00121 2.03235 R13 2.61488 -0.00187 0.00000 0.01167 0.01145 2.62633 R14 2.63219 0.00325 0.00000 -0.01276 -0.01234 2.61985 R15 2.03358 0.00033 0.00000 -0.00055 -0.00055 2.03303 R16 2.03791 -0.00338 0.00000 -0.00142 -0.00145 2.03646 R17 2.03974 -0.00476 0.00000 0.00101 0.00054 2.04028 R18 2.04606 -0.00349 0.00000 -0.00254 -0.00203 2.04403 A1 2.04442 0.00205 0.00000 0.01813 0.01768 2.06209 A2 2.07266 -0.00168 0.00000 0.00641 0.00633 2.07899 A3 1.51256 0.00006 0.00000 0.02821 0.02865 1.54120 A4 2.10137 0.00010 0.00000 -0.00235 -0.00379 2.09758 A5 1.00119 0.00043 0.00000 0.05119 0.05084 1.05203 A6 1.87343 0.00170 0.00000 -0.02549 -0.02543 1.84800 A7 2.07537 -0.00093 0.00000 0.01312 0.01399 2.08937 A8 2.05005 0.00285 0.00000 -0.02017 -0.02111 2.02894 A9 1.99419 -0.00191 0.00000 0.02388 0.02390 2.01809 A10 1.29155 -0.00392 0.00000 -0.02071 -0.02130 1.27025 A11 2.08509 -0.00076 0.00000 -0.01797 -0.01885 2.06624 A12 2.09365 -0.00116 0.00000 -0.01384 -0.01370 2.07995 A13 1.96788 0.00233 0.00000 0.05426 0.05436 2.02224 A14 1.30232 -0.00048 0.00000 0.01475 0.01417 1.31649 A15 1.21297 -0.00104 0.00000 0.04198 0.04208 1.25504 A16 1.50763 -0.00003 0.00000 -0.03030 -0.03042 1.47721 A17 1.05339 0.00050 0.00000 0.01775 0.01758 1.07097 A18 1.85237 -0.00002 0.00000 0.01019 0.01163 1.86400 A19 2.05388 0.00026 0.00000 0.00197 0.00214 2.05602 A20 2.04990 0.00061 0.00000 0.03280 0.03286 2.08276 A21 2.12248 -0.00065 0.00000 -0.03308 -0.03329 2.08919 A22 2.06511 0.00150 0.00000 0.00850 0.00804 2.07315 A23 2.10084 -0.00221 0.00000 0.02742 0.02673 2.12758 A24 1.97164 0.00136 0.00000 -0.00490 -0.00560 1.96604 A25 1.27075 0.00089 0.00000 0.02033 0.01969 1.29044 A26 2.07563 0.00084 0.00000 -0.03924 -0.03905 2.03657 A27 2.05428 0.00174 0.00000 0.04160 0.04145 2.09573 A28 2.00585 -0.00337 0.00000 -0.02300 -0.02332 1.98253 A29 1.27227 -0.00116 0.00000 0.03953 0.03923 1.31150 A30 1.22225 0.00204 0.00000 -0.08137 -0.08300 1.13924 D1 0.33826 0.00023 0.00000 -0.02034 -0.02047 0.31779 D2 2.86338 -0.00040 0.00000 0.01611 0.01638 2.87976 D3 3.09650 0.00118 0.00000 0.04406 0.04408 3.14058 D4 -0.66157 0.00055 0.00000 0.08051 0.08094 -0.58063 D5 1.49109 -0.00123 0.00000 0.04721 0.04619 1.53728 D6 -2.26698 -0.00186 0.00000 0.08366 0.08305 -2.18393 D7 -2.91510 0.00045 0.00000 0.04382 0.04394 -2.87116 D8 -0.35008 0.00200 0.00000 0.10430 0.10413 -0.24595 D9 0.61595 -0.00133 0.00000 -0.02409 -0.02365 0.59229 D10 -3.10222 0.00022 0.00000 0.03639 0.03654 -3.06568 D11 1.69535 0.00001 0.00000 0.02250 0.02231 1.71765 D12 -2.02282 0.00156 0.00000 0.08298 0.08250 -1.94032 D13 3.11946 0.00070 0.00000 -0.08158 -0.08140 3.03806 D14 0.93007 -0.00169 0.00000 -0.05480 -0.05765 0.87241 D15 -1.08473 -0.00087 0.00000 -0.06840 -0.06865 -1.15338 D16 2.26454 0.00032 0.00000 -0.03151 -0.03370 2.23085 D17 -1.46557 -0.00004 0.00000 0.00047 -0.00095 -1.46652 D18 -0.76994 0.00011 0.00000 -0.10911 -0.10814 -0.87808 D19 -1.38052 0.00092 0.00000 0.00577 0.00660 -1.37392 D20 2.29878 0.00048 0.00000 -0.03137 -0.03147 2.26731 D21 1.55074 -0.00134 0.00000 -0.03036 -0.03043 1.52032 D22 -2.13148 -0.00075 0.00000 0.00572 0.00644 -2.12504 D23 -3.09277 0.00023 0.00000 0.00605 0.00624 -3.08653 D24 -0.91360 0.00034 0.00000 0.02244 0.02276 -0.89084 D25 1.13876 -0.00039 0.00000 -0.02012 -0.02000 1.11876 D26 0.81320 0.00007 0.00000 -0.01310 -0.01330 0.79990 D27 -1.49326 0.00081 0.00000 0.03179 0.03218 -1.46108 D28 2.24080 -0.00086 0.00000 -0.02361 -0.02366 2.21714 D29 -0.31283 0.00095 0.00000 0.00189 0.00196 -0.31088 D30 -2.86196 -0.00072 0.00000 -0.05351 -0.05388 -2.91584 D31 -3.08922 0.00017 0.00000 -0.01042 -0.01032 -3.09954 D32 0.64484 -0.00151 0.00000 -0.06583 -0.06616 0.57868 D33 -1.77999 -0.00101 0.00000 0.06358 0.06402 -1.71597 D34 1.94609 0.00152 0.00000 0.10780 0.10838 2.05447 D35 2.85610 -0.00117 0.00000 0.08281 0.08260 2.93871 D36 0.29900 0.00137 0.00000 0.12703 0.12696 0.42596 D37 -0.64991 -0.00045 0.00000 0.08899 0.08868 -0.56122 D38 3.07617 0.00208 0.00000 0.13321 0.13304 -3.07397 D39 -2.23110 0.00029 0.00000 0.01742 0.01779 -2.21331 D40 1.47368 -0.00142 0.00000 -0.03875 -0.03844 1.43523 D41 1.39637 -0.00012 0.00000 -0.01351 -0.01357 1.38280 D42 -2.31413 -0.00099 0.00000 -0.03544 -0.03354 -2.34768 D43 -1.56277 0.00186 0.00000 0.00992 0.00858 -1.55418 D44 2.14044 0.00299 0.00000 0.05889 0.05772 2.19815 Item Value Threshold Converged? Maximum Force 0.005813 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.217674 0.001800 NO RMS Displacement 0.043496 0.001200 NO Predicted change in Energy=-9.052034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204872 -0.111116 -0.875679 2 1 0 -1.537488 0.347071 0.038412 3 6 0 -1.244984 -1.493922 -0.966493 4 1 0 -1.857056 -2.055613 -0.283026 5 1 0 -1.149752 -1.908301 -1.953195 6 6 0 -0.415093 0.625500 -1.754476 7 1 0 -0.298733 0.267198 -2.756808 8 1 0 -0.341091 1.683268 -1.626209 9 6 0 1.414217 -1.277963 -1.267650 10 1 0 1.688059 -1.708293 -2.214472 11 6 0 1.482284 0.104271 -1.139898 12 1 0 2.062756 0.662457 -1.853271 13 1 0 1.424676 0.591010 -0.180161 14 6 0 0.631420 -2.011275 -0.389305 15 1 0 0.541811 -1.628096 0.616095 16 1 0 0.622901 -3.091553 -0.443199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075236 0.000000 3 C 1.386365 2.117698 0.000000 4 H 2.134866 2.445064 1.075759 0.000000 5 H 2.096175 3.033733 1.074412 1.819737 0.000000 6 C 1.392349 2.133480 2.408647 3.381240 2.645630 7 H 2.121993 3.058455 2.683684 3.734089 2.470389 8 H 2.128198 2.446989 3.368499 4.252238 3.695974 9 C 2.893925 3.613737 2.684899 3.503634 2.727863 10 H 3.565444 4.438937 3.194706 4.052031 2.856823 11 C 2.708692 3.250598 3.165798 4.068233 3.411672 12 H 3.497355 4.079178 4.046911 5.021802 4.115700 13 H 2.809138 2.980218 3.477404 4.217222 4.002235 14 C 2.686845 3.232476 2.030195 2.491140 2.372536 15 H 2.752730 2.925490 2.390653 2.597259 3.088875 16 H 3.522896 4.089421 2.513017 2.692399 2.611986 6 7 8 9 10 6 C 0.000000 7 H 1.070790 0.000000 8 H 1.068084 1.812540 0.000000 9 C 2.684501 2.745781 3.461005 0.000000 10 H 3.175128 2.853776 3.995771 1.075474 0.000000 11 C 2.061413 2.411009 2.460574 1.389793 2.117177 12 H 2.480093 2.559148 2.621467 2.128094 2.427204 13 H 2.421654 3.116746 2.530221 2.162360 3.081328 14 C 3.148248 3.414923 4.015639 1.386365 2.130614 15 H 3.407927 3.959183 4.095433 2.105274 3.054901 16 H 4.075949 4.181317 5.012755 2.143598 2.487042 11 12 13 14 15 11 C 0.000000 12 H 1.075835 0.000000 13 H 1.077650 1.792079 0.000000 14 C 2.400603 3.367604 2.728531 0.000000 15 H 2.639904 3.695629 2.517519 1.079669 0.000000 16 H 3.381896 4.260760 3.778002 1.081655 1.808420 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 -1.420774 -0.097311 -0.280063 2 1 0 -1.841686 -0.123616 -1.269140 3 6 0 -1.069140 1.135142 0.248538 4 1 0 -1.475174 2.034508 -0.179870 5 1 0 -0.890385 1.164457 1.307570 6 6 0 -0.900123 -1.267504 0.266020 7 1 0 -0.717531 -1.299843 1.320632 8 1 0 -1.125788 -2.203318 -0.196722 9 6 0 1.408604 0.101997 0.294130 10 1 0 1.764276 0.108894 1.309065 11 6 0 1.085054 -1.125783 -0.271020 12 1 0 1.460886 -2.022846 0.188817 13 1 0 0.920972 -1.239735 -1.329991 14 6 0 0.893692 1.267112 -0.253026 15 1 0 0.729763 1.270493 -1.320172 16 1 0 1.190784 2.229090 0.142338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6113046 3.9716378 2.4599759 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 231.3497854521 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.001004 0.000206 -0.019596 Ang= 2.25 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=4724622. 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) = -231.617604316 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0018 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 0.003223687 0.008069122 -0.001405506 2 1 0.001607778 0.001589638 0.000272169 3 6 0.005846673 -0.004102843 -0.006569181 4 1 0.001185327 -0.000726233 -0.000882738 5 1 -0.003866689 -0.004639972 0.001418663 6 6 -0.004308660 -0.008496377 0.009967519 7 1 0.000754317 0.001860328 -0.002309133 8 1 -0.001332403 0.005661210 -0.002252582 9 6 0.001943790 0.010015048 0.002169039 10 1 0.001563742 -0.001281081 0.001098096 11 6 0.000242320 -0.000450053 -0.005423745 12 1 -0.000193313 -0.000138416 -0.001232498 13 1 -0.000584584 -0.006356106 -0.000646420 14 6 -0.003434885 -0.001759719 0.010633444 15 1 0.000804268 -0.003936060 -0.002129190 16 1 -0.003451367 0.004691513 -0.002707938 ------------------------------------------------------------------- Cartesian Forces: Max 0.010633444 RMS 0.004165304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008086261 RMS 0.002267197 Search for a saddle point. Step number 20 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 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09287 0.00408 0.01013 0.01386 0.01720 Eigenvalues --- 0.01807 0.01898 0.02038 0.02234 0.02286 Eigenvalues --- 0.02551 0.03111 0.03382 0.04032 0.04707 Eigenvalues --- 0.05571 0.06384 0.07249 0.08425 0.08828 Eigenvalues --- 0.09168 0.10545 0.10763 0.11768 0.12359 Eigenvalues --- 0.13645 0.15785 0.17827 0.24453 0.29631 Eigenvalues --- 0.32632 0.35680 0.36101 0.36904 0.39134 Eigenvalues --- 0.39298 0.39661 0.40215 0.40285 0.42282 Eigenvalues --- 0.47353 0.51710 Eigenvectors required to have negative eigenvalues: D39 D6 D28 D44 D16 1 0.23841 -0.22945 -0.22538 0.21526 0.21267 R14 R3 R11 R2 D22 1 0.21005 -0.20235 0.18632 0.17913 0.17310 RFO step: Lambda0=3.035989435D-04 Lambda=-3.68343921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02636394 RMS(Int)= 0.00068073 Iteration 2 RMS(Cart)= 0.00066279 RMS(Int)= 0.00024306 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00024306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 0.00041 0.00000 0.00111 0.00111 2.03302 R2 2.61985 0.00809 0.00000 0.01424 0.01403 2.63388 R3 2.63116 -0.00639 0.00000 -0.01032 -0.01047 2.62068 R4 5.20191 -0.00061 0.00000 0.02292 0.02300 5.22490 R5 2.03289 -0.00086 0.00000 -0.00029 -0.00029 2.03260 R6 2.03034 -0.00111 0.00000 0.00180 0.00182 2.03216 R7 4.93594 -0.00194 0.00000 -0.12743 -0.12757 4.80837 R8 2.02350 0.00191 0.00000 0.00781 0.00788 2.03138 R9 2.01839 0.00415 0.00000 0.01741 0.01746 2.03585 R10 5.18877 0.00053 0.00000 0.01378 0.01381 5.20258 R11 4.78142 0.00053 0.00000 0.03097 0.03105 4.81248 R12 2.03235 -0.00006 0.00000 0.00100 0.00100 2.03335 R13 2.62633 -0.00651 0.00000 -0.01454 -0.01459 2.61174 R14 2.61985 0.00488 0.00000 0.00367 0.00383 2.62368 R15 2.03303 0.00064 0.00000 -0.00034 -0.00034 2.03269 R16 2.03646 -0.00257 0.00000 -0.00969 -0.00979 2.02668 R17 2.04028 -0.00547 0.00000 -0.01354 -0.01357 2.02670 R18 2.04403 -0.00282 0.00000 -0.01180 -0.01159 2.03244 A1 2.06209 0.00176 0.00000 0.00656 0.00642 2.06851 A2 2.07899 -0.00166 0.00000 -0.01717 -0.01705 2.06193 A3 1.54120 -0.00155 0.00000 -0.01719 -0.01682 1.52438 A4 2.09758 0.00002 0.00000 0.00562 0.00548 2.10306 A5 1.05203 0.00064 0.00000 -0.01485 -0.01486 1.03717 A6 1.84800 0.00220 0.00000 0.02474 0.02469 1.87269 A7 2.08937 -0.00044 0.00000 -0.00448 -0.00439 2.08497 A8 2.02894 0.00447 0.00000 0.04138 0.04120 2.07014 A9 2.01809 -0.00377 0.00000 -0.02479 -0.02496 1.99313 A10 1.27025 -0.00332 0.00000 0.00805 0.00777 1.27803 A11 2.06624 -0.00032 0.00000 0.01854 0.01870 2.08494 A12 2.07995 0.00046 0.00000 0.00731 0.00740 2.08735 A13 2.02224 -0.00041 0.00000 -0.03019 -0.03033 1.99191 A14 1.31649 -0.00150 0.00000 -0.01116 -0.01159 1.30490 A15 1.25504 -0.00311 0.00000 -0.03879 -0.03880 1.21624 A16 1.47721 0.00106 0.00000 0.02789 0.02818 1.50539 A17 1.07097 -0.00141 0.00000 -0.02923 -0.02969 1.04128 A18 1.86400 0.00005 0.00000 0.01157 0.01215 1.87615 A19 2.05602 -0.00101 0.00000 0.00438 0.00451 2.06053 A20 2.08276 -0.00077 0.00000 -0.01856 -0.01881 2.06396 A21 2.08919 0.00171 0.00000 0.01616 0.01621 2.10540 A22 2.07315 0.00161 0.00000 0.01284 0.01273 2.08588 A23 2.12758 -0.00592 0.00000 -0.06390 -0.06413 2.06345 A24 1.96604 0.00354 0.00000 0.03423 0.03398 2.00002 A25 1.29044 0.00113 0.00000 -0.01523 -0.01581 1.27463 A26 2.03657 0.00152 0.00000 0.03834 0.03812 2.07469 A27 2.09573 0.00067 0.00000 -0.00809 -0.00872 2.08700 A28 1.98253 -0.00186 0.00000 -0.00019 -0.00078 1.98174 A29 1.31150 -0.00099 0.00000 -0.01732 -0.01738 1.29412 A30 1.13924 0.00324 0.00000 0.06340 0.06354 1.20278 D1 0.31779 0.00017 0.00000 -0.01341 -0.01340 0.30439 D2 2.87976 -0.00057 0.00000 0.00054 0.00075 2.88052 D3 3.14058 0.00027 0.00000 -0.03391 -0.03407 3.10651 D4 -0.58063 -0.00046 0.00000 -0.01995 -0.01992 -0.60055 D5 1.53728 -0.00289 0.00000 -0.05416 -0.05442 1.48286 D6 -2.18393 -0.00363 0.00000 -0.04020 -0.04027 -2.22420 D7 -2.87116 -0.00007 0.00000 -0.02065 -0.02071 -2.89187 D8 -0.24595 -0.00075 0.00000 -0.03847 -0.03844 -0.28438 D9 0.59229 -0.00080 0.00000 -0.00430 -0.00435 0.58794 D10 -3.06568 -0.00148 0.00000 -0.02212 -0.02207 -3.08775 D11 1.71765 0.00106 0.00000 -0.00869 -0.00882 1.70884 D12 -1.94032 0.00038 0.00000 -0.02651 -0.02654 -1.96686 D13 3.03806 0.00148 0.00000 0.05625 0.05631 3.09437 D14 0.87241 -0.00150 0.00000 0.02975 0.02929 0.90170 D15 -1.15338 -0.00045 0.00000 0.03611 0.03605 -1.11733 D16 2.23085 -0.00023 0.00000 0.00911 0.00887 2.23971 D17 -1.46652 0.00004 0.00000 0.02815 0.02775 -1.43877 D18 -0.87808 0.00274 0.00000 0.05343 0.05335 -0.82473 D19 -1.37392 -0.00023 0.00000 0.00984 0.00985 -1.36408 D20 2.26731 0.00017 0.00000 0.01675 0.01660 2.28390 D21 1.52032 0.00111 0.00000 -0.00023 -0.00017 1.52015 D22 -2.12504 0.00047 0.00000 -0.00393 -0.00355 -2.12859 D23 -3.08653 -0.00134 0.00000 -0.02295 -0.02235 -3.10888 D24 -0.89084 -0.00266 0.00000 -0.02326 -0.02293 -0.91377 D25 1.11876 -0.00085 0.00000 -0.01241 -0.01225 1.10651 D26 0.79990 0.00192 0.00000 0.02849 0.02792 0.82782 D27 -1.46108 -0.00099 0.00000 -0.00919 -0.00911 -1.47019 D28 2.21714 -0.00047 0.00000 0.01580 0.01547 2.23261 D29 -0.31088 0.00018 0.00000 0.00232 0.00237 -0.30851 D30 -2.91584 0.00069 0.00000 0.02731 0.02694 -2.88889 D31 -3.09954 0.00057 0.00000 0.00010 0.00025 -3.09929 D32 0.57868 0.00108 0.00000 0.02509 0.02483 0.60351 D33 -1.71597 -0.00047 0.00000 -0.01160 -0.01125 -1.72722 D34 2.05447 -0.00037 0.00000 -0.06210 -0.06190 1.99257 D35 2.93871 -0.00151 0.00000 -0.04543 -0.04528 2.89343 D36 0.42596 -0.00140 0.00000 -0.09593 -0.09593 0.33003 D37 -0.56122 -0.00194 0.00000 -0.03840 -0.03843 -0.59965 D38 -3.07397 -0.00183 0.00000 -0.08890 -0.08908 3.12014 D39 -2.21331 -0.00120 0.00000 -0.02779 -0.02775 -2.24106 D40 1.43523 -0.00038 0.00000 -0.00044 -0.00025 1.43498 D41 1.38280 -0.00138 0.00000 -0.00832 -0.00841 1.37439 D42 -2.34768 -0.00068 0.00000 0.03498 0.03541 -2.31226 D43 -1.55418 0.00233 0.00000 0.02354 0.02306 -1.53112 D44 2.19815 0.00134 0.00000 -0.03861 -0.03843 2.15972 Item Value Threshold Converged? Maximum Force 0.008086 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.080126 0.001800 NO RMS Displacement 0.026485 0.001200 NO Predicted change in Energy=-1.854642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191720 -0.106485 -0.879321 2 1 0 -1.501855 0.356651 0.040854 3 6 0 -1.232066 -1.496655 -0.971209 4 1 0 -1.818015 -2.056762 -0.264195 5 1 0 -1.162112 -1.950702 -1.943514 6 6 0 -0.410483 0.634239 -1.753523 7 1 0 -0.280462 0.293461 -2.764715 8 1 0 -0.350828 1.703702 -1.638110 9 6 0 1.413379 -1.263836 -1.253022 10 1 0 1.710159 -1.718482 -2.182002 11 6 0 1.461713 0.114187 -1.158983 12 1 0 2.043645 0.673721 -1.869835 13 1 0 1.399196 0.558639 -0.184945 14 6 0 0.629944 -2.005465 -0.379041 15 1 0 0.519209 -1.666106 0.632295 16 1 0 0.589352 -3.075463 -0.480069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.393787 2.128803 0.000000 4 H 2.138739 2.453074 1.075605 0.000000 5 H 2.129441 3.062192 1.075374 1.805982 0.000000 6 C 1.386806 2.118475 2.414067 3.382415 2.698696 7 H 2.131914 3.060557 2.706793 3.760349 2.547144 8 H 2.135331 2.440969 3.385797 4.263962 3.755811 9 C 2.875005 3.577525 2.670581 3.471084 2.753492 10 H 3.566008 4.423155 3.189344 4.029942 2.891494 11 C 2.677240 3.206421 3.144283 4.033644 3.429827 12 H 3.472380 4.040029 4.030923 4.994601 4.143657 13 H 2.763584 2.916828 3.430158 4.146933 3.993702 14 C 2.678593 3.209435 2.019067 2.451188 2.379504 15 H 2.764901 2.919940 2.380525 2.533559 3.089113 16 H 3.485175 4.052643 2.459962 2.622931 2.544481 6 7 8 9 10 6 C 0.000000 7 H 1.074962 0.000000 8 H 1.077325 1.806368 0.000000 9 C 2.679489 2.753087 3.473759 0.000000 10 H 3.196249 2.889643 4.031727 1.076004 0.000000 11 C 2.032006 2.376065 2.457931 1.382074 2.113521 12 H 2.457200 2.519301 2.616879 2.128807 2.435425 13 H 2.396058 3.089787 2.546653 2.112441 3.044702 14 C 3.152733 3.435890 4.037956 1.388391 2.121296 15 H 3.442098 4.002380 4.155395 2.125037 3.056366 16 H 4.047622 4.162431 5.006537 2.135058 2.448302 11 12 13 14 15 11 C 0.000000 12 H 1.075655 0.000000 13 H 1.072471 1.807598 0.000000 14 C 2.406881 3.376249 2.684037 0.000000 15 H 2.695632 3.749580 2.528191 1.072486 0.000000 16 H 3.375768 4.254738 3.734922 1.075523 1.796819 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 -1.411484 0.058384 -0.278430 2 1 0 -1.812729 0.073259 -1.276519 3 6 0 -0.921314 1.247093 0.259481 4 1 0 -1.198253 2.184596 -0.189205 5 1 0 -0.748271 1.299831 1.319530 6 6 0 -1.035299 -1.164281 0.257115 7 1 0 -0.853034 -1.245151 1.313421 8 1 0 -1.383015 -2.075346 -0.200799 9 6 0 1.406633 -0.061467 0.277909 10 1 0 1.791725 -0.081395 1.282444 11 6 0 0.928626 -1.242042 -0.258636 12 1 0 1.201826 -2.178742 0.194121 13 1 0 0.766233 -1.288778 -1.317710 14 6 0 1.028756 1.162755 -0.256992 15 1 0 0.864807 1.237488 -1.314235 16 1 0 1.395204 2.071592 0.186268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959129 4.0356776 2.4742569 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 231.8903557638 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998374 -0.001554 -0.000710 0.056984 Ang= -6.54 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) = -231.619107354 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.001454626 -0.000720279 -0.002030770 2 1 0.000067643 -0.000597544 0.000166081 3 6 0.004560139 0.000825717 -0.000608271 4 1 -0.000850891 0.000536832 -0.000365256 5 1 -0.002051136 0.000377992 0.000759667 6 6 0.000469716 -0.000454154 0.000064504 7 1 -0.002104806 0.000755345 0.000539161 8 1 -0.001141507 -0.001274032 -0.000229384 9 6 0.002679256 -0.002572130 -0.003171489 10 1 0.000224287 -0.000695266 0.000265442 11 6 0.001658770 0.001371474 0.001874183 12 1 0.000325163 -0.000018629 0.000558691 13 1 0.000612250 0.002169024 0.000375605 14 6 -0.004602185 0.000168312 0.001171914 15 1 0.001405972 0.000247170 0.001654268 16 1 0.000201955 -0.000119832 -0.001024346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004602185 RMS 0.001517056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374058 RMS 0.000857150 Search for a saddle point. Step number 21 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 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08768 0.00545 0.00777 0.01386 0.01740 Eigenvalues --- 0.01785 0.01940 0.02125 0.02153 0.02340 Eigenvalues --- 0.02517 0.03317 0.03460 0.04455 0.04791 Eigenvalues --- 0.05248 0.06571 0.07396 0.08403 0.08863 Eigenvalues --- 0.09232 0.10713 0.11371 0.11828 0.12321 Eigenvalues --- 0.13910 0.15901 0.17911 0.24496 0.29753 Eigenvalues --- 0.32993 0.35731 0.36413 0.36854 0.39134 Eigenvalues --- 0.39301 0.39683 0.40223 0.40291 0.42300 Eigenvalues --- 0.47940 0.51718 Eigenvectors required to have negative eigenvalues: D6 D28 D16 D39 D44 1 -0.22428 -0.22010 0.21748 0.21245 0.21214 R14 R3 R2 R13 D22 1 0.20336 -0.20326 0.19824 -0.19797 0.18392 RFO step: Lambda0=5.751892330D-05 Lambda=-6.57484645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02174558 RMS(Int)= 0.00041922 Iteration 2 RMS(Cart)= 0.00041316 RMS(Int)= 0.00012804 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00013 0.00000 0.00037 0.00037 2.03339 R2 2.63388 -0.00185 0.00000 -0.01088 -0.01103 2.62285 R3 2.62068 -0.00125 0.00000 0.00424 0.00413 2.62481 R4 5.22490 0.00032 0.00000 0.03155 0.03150 5.25641 R5 2.03260 -0.00006 0.00000 0.00041 0.00041 2.03301 R6 2.03216 -0.00106 0.00000 -0.00317 -0.00322 2.02894 R7 4.80837 -0.00015 0.00000 -0.09050 -0.09056 4.71781 R8 2.03138 -0.00122 0.00000 -0.00660 -0.00656 2.02483 R9 2.03585 -0.00089 0.00000 -0.00676 -0.00679 2.02906 R10 5.20258 0.00116 0.00000 0.01280 0.01283 5.21541 R11 4.81248 0.00097 0.00000 0.00706 0.00716 4.81963 R12 2.03335 0.00013 0.00000 -0.00051 -0.00051 2.03284 R13 2.61174 0.00337 0.00000 0.01576 0.01579 2.62753 R14 2.62368 0.00223 0.00000 -0.00265 -0.00254 2.62114 R15 2.03269 -0.00020 0.00000 0.00118 0.00118 2.03387 R16 2.02668 0.00071 0.00000 0.00427 0.00422 2.03090 R17 2.02670 0.00072 0.00000 0.00154 0.00158 2.02829 R18 2.03244 0.00029 0.00000 0.00191 0.00205 2.03450 A1 2.06851 -0.00022 0.00000 -0.00129 -0.00121 2.06730 A2 2.06193 0.00022 0.00000 -0.00930 -0.00920 2.05273 A3 1.52438 -0.00064 0.00000 -0.00044 -0.00039 1.52399 A4 2.10306 0.00001 0.00000 0.00789 0.00764 2.11070 A5 1.03717 0.00023 0.00000 -0.01044 -0.01052 1.02665 A6 1.87269 0.00036 0.00000 0.00597 0.00595 1.87864 A7 2.08497 -0.00065 0.00000 -0.00815 -0.00797 2.07700 A8 2.07014 -0.00014 0.00000 0.00741 0.00725 2.07739 A9 1.99313 0.00010 0.00000 -0.00398 -0.00398 1.98915 A10 1.27803 -0.00028 0.00000 0.00139 0.00125 1.27928 A11 2.08494 -0.00028 0.00000 -0.00411 -0.00418 2.08076 A12 2.08735 0.00012 0.00000 -0.00831 -0.00826 2.07909 A13 1.99191 -0.00008 0.00000 0.00310 0.00296 1.99487 A14 1.30490 0.00017 0.00000 -0.00401 -0.00406 1.30084 A15 1.21624 0.00169 0.00000 0.00684 0.00678 1.22302 A16 1.50539 0.00037 0.00000 0.01027 0.01036 1.51575 A17 1.04128 0.00133 0.00000 0.01550 0.01529 1.05656 A18 1.87615 -0.00169 0.00000 -0.00885 -0.00873 1.86742 A19 2.06053 0.00101 0.00000 0.00831 0.00818 2.06872 A20 2.06396 -0.00002 0.00000 -0.00273 -0.00279 2.06117 A21 2.10540 -0.00102 0.00000 0.00013 0.00015 2.10555 A22 2.08588 -0.00038 0.00000 -0.00806 -0.00807 2.07781 A23 2.06345 0.00257 0.00000 0.03989 0.03983 2.10328 A24 2.00002 -0.00160 0.00000 -0.02295 -0.02299 1.97703 A25 1.27463 -0.00002 0.00000 0.01400 0.01380 1.28844 A26 2.07469 -0.00006 0.00000 0.01226 0.01209 2.08678 A27 2.08700 -0.00092 0.00000 -0.00240 -0.00240 2.08460 A28 1.98174 0.00066 0.00000 0.00680 0.00646 1.98820 A29 1.29412 -0.00072 0.00000 -0.01886 -0.01865 1.27547 A30 1.20278 0.00030 0.00000 0.05023 0.05025 1.25303 D1 0.30439 0.00056 0.00000 -0.01251 -0.01251 0.29188 D2 2.88052 -0.00073 0.00000 -0.02274 -0.02265 2.85786 D3 3.10651 0.00061 0.00000 -0.02328 -0.02340 3.08311 D4 -0.60055 -0.00068 0.00000 -0.03351 -0.03354 -0.63409 D5 1.48286 0.00003 0.00000 -0.02072 -0.02083 1.46203 D6 -2.22420 -0.00126 0.00000 -0.03095 -0.03097 -2.25517 D7 -2.89187 0.00014 0.00000 -0.00291 -0.00297 -2.89484 D8 -0.28438 -0.00040 0.00000 -0.02128 -0.02121 -0.30559 D9 0.58794 0.00017 0.00000 0.00631 0.00635 0.59429 D10 -3.08775 -0.00037 0.00000 -0.01206 -0.01190 -3.09965 D11 1.70884 0.00061 0.00000 -0.00234 -0.00242 1.70642 D12 -1.96686 0.00008 0.00000 -0.02070 -0.02067 -1.98752 D13 3.09437 -0.00037 0.00000 0.02710 0.02707 3.12144 D14 0.90170 -0.00047 0.00000 0.02337 0.02317 0.92487 D15 -1.11733 -0.00031 0.00000 0.01785 0.01793 -1.09940 D16 2.23971 0.00085 0.00000 0.01408 0.01365 2.25336 D17 -1.43877 -0.00060 0.00000 0.00281 0.00251 -1.43627 D18 -0.82473 0.00075 0.00000 0.02781 0.02809 -0.79664 D19 -1.36408 -0.00062 0.00000 -0.00309 -0.00305 -1.36713 D20 2.28390 -0.00017 0.00000 0.01753 0.01751 2.30142 D21 1.52015 0.00046 0.00000 0.00539 0.00547 1.52562 D22 -2.12859 -0.00011 0.00000 -0.01392 -0.01380 -2.14239 D23 -3.10888 -0.00011 0.00000 0.01312 0.01313 -3.09575 D24 -0.91377 0.00021 0.00000 0.00793 0.00816 -0.90561 D25 1.10651 -0.00004 0.00000 0.01353 0.01361 1.12012 D26 0.82782 -0.00059 0.00000 -0.02240 -0.02274 0.80509 D27 -1.47019 -0.00033 0.00000 -0.00346 -0.00342 -1.47361 D28 2.23261 -0.00096 0.00000 -0.01342 -0.01355 2.21906 D29 -0.30851 0.00044 0.00000 0.01693 0.01696 -0.29155 D30 -2.88889 -0.00019 0.00000 0.00697 0.00683 -2.88207 D31 -3.09929 0.00053 0.00000 -0.00067 -0.00070 -3.09999 D32 0.60351 -0.00009 0.00000 -0.01064 -0.01083 0.59268 D33 -1.72722 -0.00080 0.00000 -0.02872 -0.02862 -1.75584 D34 1.99257 -0.00041 0.00000 -0.06229 -0.06215 1.93042 D35 2.89343 -0.00028 0.00000 -0.03494 -0.03499 2.85844 D36 0.33003 0.00012 0.00000 -0.06851 -0.06852 0.26151 D37 -0.59965 -0.00017 0.00000 -0.01514 -0.01525 -0.61491 D38 3.12014 0.00022 0.00000 -0.04871 -0.04879 3.07135 D39 -2.24106 0.00209 0.00000 0.02457 0.02453 -2.21653 D40 1.43498 0.00120 0.00000 0.01167 0.01171 1.44669 D41 1.37439 0.00114 0.00000 0.01340 0.01339 1.38778 D42 -2.31226 0.00028 0.00000 0.04197 0.04221 -2.27005 D43 -1.53112 -0.00033 0.00000 0.00355 0.00360 -1.52753 D44 2.15972 0.00023 0.00000 -0.03026 -0.03012 2.12960 Item Value Threshold Converged? Maximum Force 0.003374 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.089963 0.001800 NO RMS Displacement 0.021607 0.001200 NO Predicted change in Energy=-3.127270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190867 -0.113331 -0.886234 2 1 0 -1.491774 0.357013 0.033580 3 6 0 -1.232118 -1.498438 -0.964904 4 1 0 -1.803784 -2.045509 -0.236000 5 1 0 -1.194016 -1.966756 -1.930300 6 6 0 -0.410473 0.628735 -1.763514 7 1 0 -0.285815 0.285688 -2.770923 8 1 0 -0.369657 1.695873 -1.651934 9 6 0 1.419967 -1.261655 -1.250078 10 1 0 1.732350 -1.718414 -2.172568 11 6 0 1.474599 0.123575 -1.143075 12 1 0 2.065167 0.679504 -1.850567 13 1 0 1.403351 0.599819 -0.182290 14 6 0 0.630353 -2.006736 -0.386794 15 1 0 0.520575 -1.693575 0.633941 16 1 0 0.551199 -3.071149 -0.527676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076023 0.000000 3 C 1.387953 2.122991 0.000000 4 H 2.128799 2.437650 1.075821 0.000000 5 H 2.127268 3.057023 1.073668 1.802407 0.000000 6 C 1.388991 2.114850 2.416142 3.380266 2.716308 7 H 2.128471 3.053631 2.709299 3.763582 2.570016 8 H 2.129296 2.427478 3.379271 4.249651 3.764559 9 C 2.875324 3.570168 2.677862 3.469200 2.791554 10 H 3.574373 4.423738 3.208568 4.044939 2.946860 11 C 2.688271 3.199746 3.160536 4.034291 3.480045 12 H 3.487160 4.038049 4.049681 5.000130 4.198967 13 H 2.781023 2.913297 3.458448 4.157687 4.048353 14 C 2.674185 3.204285 2.015285 2.439111 2.390048 15 H 2.781571 2.935114 2.380403 2.506651 3.096737 16 H 3.451383 4.030017 2.417604 2.585141 2.496560 6 7 8 9 10 6 C 0.000000 7 H 1.071492 0.000000 8 H 1.073731 1.802162 0.000000 9 C 2.680989 2.759878 3.480117 0.000000 10 H 3.204391 2.906448 4.043123 1.075732 0.000000 11 C 2.047835 2.403169 2.476355 1.390431 2.125844 12 H 2.477690 2.555241 2.645908 2.131893 2.442224 13 H 2.406463 3.106924 2.550440 2.146051 3.073052 14 C 3.150299 3.432002 4.038553 1.387046 2.118140 15 H 3.465222 4.020056 4.184029 2.131898 3.057043 16 H 4.017618 4.123240 4.983616 2.133282 2.435299 11 12 13 14 15 11 C 0.000000 12 H 1.076277 0.000000 13 H 1.074706 1.796524 0.000000 14 C 2.413077 3.378936 2.726440 0.000000 15 H 2.714772 3.766968 2.589437 1.073322 0.000000 16 H 3.381959 4.255531 3.784370 1.076610 1.802221 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 -1.408267 -0.086068 -0.276149 2 1 0 -1.797336 -0.126282 -1.278563 3 6 0 -1.048943 1.149320 0.244539 4 1 0 -1.409093 2.042338 -0.235254 5 1 0 -0.913507 1.248235 1.305027 6 6 0 -0.910746 -1.262742 0.269017 7 1 0 -0.730481 -1.315186 1.323933 8 1 0 -1.176998 -2.200621 -0.180864 9 6 0 1.407535 0.083787 0.280529 10 1 0 1.803536 0.107596 1.280436 11 6 0 1.062052 -1.146375 -0.267780 12 1 0 1.438525 -2.045864 0.187807 13 1 0 0.892446 -1.244434 -1.324478 14 6 0 0.901538 1.261291 -0.249892 15 1 0 0.744679 1.340735 -1.308714 16 1 0 1.129220 2.198210 0.229098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5789400 4.0238957 2.4654436 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 231.5803791081 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998651 0.001772 0.001204 -0.051886 Ang= 5.95 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) = -231.618998430 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.001164444 0.006201304 -0.001803067 2 1 -0.000251102 -0.000818520 0.000336766 3 6 0.002516269 -0.002045035 0.001112855 4 1 -0.001281815 0.000225735 -0.000708070 5 1 -0.000082074 -0.000054358 -0.000456199 6 6 -0.002382790 -0.002952446 0.003384196 7 1 -0.000215635 -0.000205323 -0.001763950 8 1 0.000065549 0.001424103 -0.000113811 9 6 0.003931968 0.005445966 0.002192293 10 1 -0.000362866 0.001123407 -0.000441334 11 6 0.000370100 -0.002814019 -0.003024927 12 1 -0.000171858 -0.000508641 -0.000414841 13 1 -0.000253340 -0.002885423 0.000449639 14 6 -0.007685839 -0.002704581 -0.000331592 15 1 0.001324681 0.000395848 0.000522439 16 1 0.003314310 0.000171981 0.001059603 ------------------------------------------------------------------- Cartesian Forces: Max 0.007685839 RMS 0.002271921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005677331 RMS 0.001030938 Search for a saddle point. Step number 22 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 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07328 0.00032 0.00597 0.01404 0.01742 Eigenvalues --- 0.01773 0.01950 0.02105 0.02233 0.02345 Eigenvalues --- 0.02567 0.03342 0.03514 0.04432 0.05079 Eigenvalues --- 0.05884 0.06650 0.07566 0.08496 0.08999 Eigenvalues --- 0.09363 0.10740 0.11686 0.12099 0.12229 Eigenvalues --- 0.14246 0.15937 0.17907 0.24850 0.29957 Eigenvalues --- 0.33598 0.35756 0.36553 0.36941 0.39134 Eigenvalues --- 0.39306 0.39696 0.40225 0.40297 0.42355 Eigenvalues --- 0.48291 0.51864 Eigenvectors required to have negative eigenvalues: D39 D28 D6 D16 D22 1 -0.25899 0.24948 0.24287 -0.23245 -0.20478 R3 D44 R14 D24 R2 1 0.18541 -0.18299 -0.18263 0.18002 -0.17821 RFO step: Lambda0=1.417919023D-04 Lambda=-9.44930368D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.02832208 RMS(Int)= 0.00123403 Iteration 2 RMS(Cart)= 0.00113786 RMS(Int)= 0.00078038 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00078037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 0.00000 0.00000 0.00006 0.00006 2.03345 R2 2.62285 0.00214 0.00000 0.00682 0.00628 2.62913 R3 2.62481 -0.00295 0.00000 0.02211 0.02170 2.64652 R4 5.25641 0.00028 0.00000 0.04983 0.05067 5.30708 R5 2.03301 0.00009 0.00000 0.00039 0.00039 2.03339 R6 2.02894 0.00036 0.00000 0.01433 0.01470 2.04364 R7 4.71781 0.00028 0.00000 0.19557 0.19513 4.91294 R8 2.02483 0.00216 0.00000 -0.00170 -0.00171 2.02312 R9 2.02906 0.00067 0.00000 -0.00520 -0.00519 2.02387 R10 5.21541 0.00003 0.00000 0.00828 0.00820 5.22362 R11 4.81963 0.00060 0.00000 0.15849 0.15822 4.97786 R12 2.03284 -0.00020 0.00000 0.00051 0.00051 2.03335 R13 2.62753 -0.00568 0.00000 0.01457 0.01457 2.64210 R14 2.62114 0.00262 0.00000 -0.00977 -0.00935 2.61178 R15 2.03387 -0.00008 0.00000 0.00106 0.00106 2.03492 R16 2.03090 -0.00048 0.00000 0.00731 0.00729 2.03819 R17 2.02829 0.00041 0.00000 -0.00478 -0.00523 2.02305 R18 2.03450 -0.00083 0.00000 0.00238 0.00290 2.03740 A1 2.06730 -0.00043 0.00000 0.00114 0.00171 2.06901 A2 2.05273 0.00097 0.00000 0.00050 0.00049 2.05323 A3 1.52399 -0.00022 0.00000 0.00249 0.00264 1.52663 A4 2.11070 -0.00058 0.00000 -0.00524 -0.00588 2.10482 A5 1.02665 -0.00060 0.00000 -0.00606 -0.00629 1.02037 A6 1.87864 0.00041 0.00000 -0.00654 -0.00639 1.87224 A7 2.07700 -0.00026 0.00000 0.00195 0.00180 2.07880 A8 2.07739 0.00007 0.00000 -0.03238 -0.03353 2.04386 A9 1.98915 -0.00010 0.00000 0.00150 0.00118 1.99033 A10 1.27928 0.00006 0.00000 -0.03543 -0.03655 1.24273 A11 2.08076 0.00029 0.00000 -0.00750 -0.00770 2.07305 A12 2.07909 -0.00070 0.00000 -0.00470 -0.00496 2.07414 A13 1.99487 0.00040 0.00000 -0.01710 -0.01827 1.97659 A14 1.30084 -0.00024 0.00000 0.00024 0.00014 1.30098 A15 1.22302 -0.00152 0.00000 -0.05343 -0.05357 1.16945 A16 1.51575 0.00001 0.00000 -0.03552 -0.03533 1.48042 A17 1.05656 -0.00047 0.00000 -0.00672 -0.00675 1.04981 A18 1.86742 -0.00046 0.00000 -0.00447 -0.00416 1.86326 A19 2.06872 -0.00109 0.00000 -0.00300 -0.00354 2.06518 A20 2.06117 0.00033 0.00000 0.00937 0.00852 2.06970 A21 2.10555 0.00056 0.00000 -0.02199 -0.02185 2.08370 A22 2.07781 0.00031 0.00000 -0.00610 -0.00641 2.07140 A23 2.10328 -0.00263 0.00000 -0.00935 -0.01057 2.09272 A24 1.97703 0.00188 0.00000 -0.01261 -0.01285 1.96419 A25 1.28844 0.00080 0.00000 -0.05104 -0.05110 1.23734 A26 2.08678 -0.00026 0.00000 -0.02202 -0.02339 2.06339 A27 2.08460 -0.00056 0.00000 0.02127 0.01764 2.10225 A28 1.98820 0.00027 0.00000 -0.05896 -0.06097 1.92723 A29 1.27547 0.00030 0.00000 -0.02223 -0.02256 1.25291 A30 1.25303 -0.00100 0.00000 -0.08107 -0.08059 1.17244 D1 0.29188 0.00085 0.00000 0.04914 0.04922 0.34110 D2 2.85786 0.00026 0.00000 -0.00459 -0.00406 2.85380 D3 3.08311 0.00093 0.00000 0.03767 0.03772 3.12083 D4 -0.63409 0.00033 0.00000 -0.01606 -0.01556 -0.64966 D5 1.46203 0.00040 0.00000 0.04661 0.04618 1.50821 D6 -2.25517 -0.00019 0.00000 -0.00712 -0.00710 -2.26227 D7 -2.89484 0.00031 0.00000 -0.01084 -0.01082 -2.90566 D8 -0.30559 0.00042 0.00000 -0.07383 -0.07382 -0.37941 D9 0.59429 0.00051 0.00000 0.00040 0.00033 0.59462 D10 -3.09965 0.00061 0.00000 -0.06259 -0.06266 3.12087 D11 1.70642 -0.00002 0.00000 -0.01033 -0.01056 1.69586 D12 -1.98752 0.00008 0.00000 -0.07332 -0.07355 -2.06108 D13 3.12144 -0.00083 0.00000 -0.01087 -0.01174 3.10970 D14 0.92487 -0.00076 0.00000 -0.01337 -0.01497 0.90990 D15 -1.09940 0.00017 0.00000 -0.01027 -0.01109 -1.11048 D16 2.25336 0.00016 0.00000 0.01237 0.01159 2.26495 D17 -1.43627 -0.00046 0.00000 -0.03792 -0.03810 -1.47437 D18 -0.79664 0.00056 0.00000 -0.02416 -0.02383 -0.82047 D19 -1.36713 -0.00073 0.00000 0.00417 0.00454 -1.36259 D20 2.30142 -0.00049 0.00000 0.06066 0.06036 2.36177 D21 1.52562 0.00035 0.00000 0.00571 0.00528 1.53090 D22 -2.14239 0.00043 0.00000 -0.05163 -0.05147 -2.19386 D23 -3.09575 0.00044 0.00000 0.02121 0.02146 -3.07429 D24 -0.90561 -0.00069 0.00000 0.04668 0.04726 -0.85835 D25 1.12012 0.00014 0.00000 0.02310 0.02365 1.14377 D26 0.80509 0.00115 0.00000 -0.00541 -0.00662 0.79847 D27 -1.47361 -0.00070 0.00000 -0.00227 -0.00213 -1.47574 D28 2.21906 -0.00039 0.00000 0.05837 0.05848 2.27754 D29 -0.29155 -0.00017 0.00000 -0.05538 -0.05517 -0.34672 D30 -2.88207 0.00014 0.00000 0.00527 0.00544 -2.87663 D31 -3.09999 0.00045 0.00000 -0.00449 -0.00489 -3.10488 D32 0.59268 0.00076 0.00000 0.05615 0.05573 0.64841 D33 -1.75584 0.00005 0.00000 -0.04812 -0.04824 -1.80408 D34 1.93042 0.00106 0.00000 0.09072 0.09133 2.02175 D35 2.85844 0.00018 0.00000 -0.00671 -0.00688 2.85156 D36 0.26151 0.00120 0.00000 0.13213 0.13269 0.39420 D37 -0.61491 -0.00069 0.00000 -0.05965 -0.05956 -0.67446 D38 3.07135 0.00032 0.00000 0.07919 0.08002 -3.13182 D39 -2.21653 -0.00093 0.00000 -0.05024 -0.05020 -2.26673 D40 1.44669 -0.00028 0.00000 0.00530 0.00511 1.45180 D41 1.38778 -0.00072 0.00000 0.02249 0.02117 1.40894 D42 -2.27005 -0.00192 0.00000 -0.08594 -0.08310 -2.35315 D43 -1.52753 -0.00018 0.00000 -0.05132 -0.05239 -1.57992 D44 2.12960 0.00092 0.00000 0.07081 0.06845 2.19805 Item Value Threshold Converged? Maximum Force 0.005677 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.101776 0.001800 NO RMS Displacement 0.028530 0.001200 NO Predicted change in Energy=-4.758174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181509 -0.103715 -0.882886 2 1 0 -1.466108 0.370344 0.040243 3 6 0 -1.225570 -1.492241 -0.958381 4 1 0 -1.822140 -2.036430 -0.247189 5 1 0 -1.206228 -1.932869 -1.945805 6 6 0 -0.395721 0.634213 -1.776942 7 1 0 -0.283802 0.277654 -2.780187 8 1 0 -0.397591 1.702829 -1.705792 9 6 0 1.419018 -1.273950 -1.252498 10 1 0 1.710409 -1.707393 -2.193242 11 6 0 1.445384 0.118299 -1.127024 12 1 0 2.041824 0.688385 -1.819005 13 1 0 1.400858 0.570994 -0.149074 14 6 0 0.624213 -2.016804 -0.400063 15 1 0 0.558224 -1.712706 0.624268 16 1 0 0.597795 -3.091965 -0.475758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076056 0.000000 3 C 1.391275 2.127048 0.000000 4 H 2.133051 2.449885 1.076026 0.000000 5 H 2.115706 3.052329 1.081449 1.809798 0.000000 6 C 1.400477 2.125445 2.424974 3.392219 2.697284 7 H 2.133324 3.059618 2.708954 3.759993 2.536430 8 H 2.134315 2.442515 3.384175 4.258981 3.732264 9 C 2.875552 3.563542 2.669832 3.478092 2.794059 10 H 3.556965 4.404056 3.192357 4.046516 2.935785 11 C 2.647538 3.146875 3.123504 4.011693 3.450904 12 H 3.448712 3.982905 4.021401 4.982513 4.175750 13 H 2.768092 2.880208 3.436575 4.146807 4.036641 14 C 2.674632 3.203402 2.002145 2.451204 2.397265 15 H 2.808387 2.962787 2.394850 2.555459 3.125226 16 H 3.501616 4.063685 2.473197 2.649997 2.599816 6 7 8 9 10 6 C 0.000000 7 H 1.070589 0.000000 8 H 1.070984 1.788406 0.000000 9 C 2.685033 2.764219 3.516639 0.000000 10 H 3.176823 2.874334 4.038674 1.076002 0.000000 11 C 2.019463 2.397588 2.498452 1.398141 2.130778 12 H 2.438509 2.549727 2.644363 2.135317 2.447375 13 H 2.425211 3.137975 2.634168 2.149813 3.076605 14 C 3.156572 3.428414 4.072429 1.382097 2.119209 15 H 3.490537 4.032476 4.243659 2.110859 3.043998 16 H 4.069958 4.176356 5.049141 2.140774 2.470770 11 12 13 14 15 11 C 0.000000 12 H 1.076836 0.000000 13 H 1.078564 1.792564 0.000000 14 C 2.400304 3.367649 2.713461 0.000000 15 H 2.684522 3.733081 2.554091 1.070553 0.000000 16 H 3.383542 4.263870 3.764161 1.078147 1.764647 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 -1.374333 0.289270 -0.285944 2 1 0 -1.745230 0.348062 -1.294346 3 6 0 -0.693208 1.384011 0.236794 4 1 0 -0.819999 2.348099 -0.223955 5 1 0 -0.571372 1.421608 1.310701 6 6 0 -1.212981 -0.984315 0.273774 7 1 0 -1.059263 -1.067381 1.330008 8 1 0 -1.765651 -1.803696 -0.138750 9 6 0 1.381999 -0.294926 0.288637 10 1 0 1.735088 -0.394697 1.300149 11 6 0 0.690369 -1.367969 -0.281470 12 1 0 0.805916 -2.346570 0.152771 13 1 0 0.539798 -1.404443 -1.348849 14 6 0 1.210350 0.974762 -0.229648 15 1 0 1.125485 1.080927 -1.291539 16 1 0 1.742053 1.813090 0.190946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841567 4.0450977 2.4794048 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 231.7383054872 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990648 -0.001762 0.001325 0.136427 Ang= -15.68 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) = -231.617787594 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0018 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 0.003079732 0.005328653 -0.004244602 2 1 -0.000890572 -0.000146355 -0.000334674 3 6 -0.000528994 0.000551295 -0.007092316 4 1 0.000570251 0.000029347 0.000166844 5 1 0.000824404 -0.000637409 0.005509737 6 6 -0.006784681 -0.010896325 0.009903013 7 1 0.000170797 -0.001848027 -0.002454444 8 1 0.003182401 0.003670198 0.002815374 9 6 0.001476200 0.011770223 -0.003637524 10 1 0.000969531 0.000590462 0.000449115 11 6 0.004485280 -0.000867394 -0.004559058 12 1 0.000546659 -0.000842701 -0.000475969 13 1 -0.002390025 -0.003483421 -0.002131301 14 6 -0.000555205 -0.009395720 0.009510589 15 1 -0.002683571 0.005007153 0.002942867 16 1 -0.001472208 0.001170021 -0.006367651 ------------------------------------------------------------------- Cartesian Forces: Max 0.011770223 RMS 0.004397214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007732092 RMS 0.002105152 Search for a saddle point. Step number 23 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 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07589 0.00697 0.00820 0.01476 0.01737 Eigenvalues --- 0.01818 0.01897 0.02111 0.02187 0.02348 Eigenvalues --- 0.02538 0.03171 0.03318 0.04510 0.05105 Eigenvalues --- 0.06405 0.06607 0.07821 0.08772 0.09241 Eigenvalues --- 0.09430 0.10640 0.11486 0.11903 0.11967 Eigenvalues --- 0.14645 0.15858 0.17977 0.25328 0.30632 Eigenvalues --- 0.34122 0.35722 0.36576 0.36809 0.39135 Eigenvalues --- 0.39295 0.39699 0.40225 0.40301 0.42359 Eigenvalues --- 0.48383 0.51919 Eigenvectors required to have negative eigenvalues: D6 D16 D39 D28 D44 1 -0.24410 0.24123 0.24076 -0.22992 0.20634 A10 R2 D22 D24 R3 1 -0.18713 0.18155 0.17642 -0.16650 -0.16536 RFO step: Lambda0=7.752168432D-05 Lambda=-3.15349297D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02470409 RMS(Int)= 0.00057677 Iteration 2 RMS(Cart)= 0.00052457 RMS(Int)= 0.00034429 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00034429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00012 0.00000 -0.00039 -0.00039 2.03307 R2 2.62913 -0.00010 0.00000 -0.00297 -0.00306 2.62607 R3 2.64652 -0.00773 0.00000 -0.02646 -0.02666 2.61986 R4 5.30708 0.00007 0.00000 -0.05453 -0.05451 5.25257 R5 2.03339 -0.00022 0.00000 -0.00054 -0.00054 2.03286 R6 2.04364 -0.00427 0.00000 -0.01694 -0.01682 2.02682 R7 4.91294 -0.00086 0.00000 -0.06826 -0.06834 4.84460 R8 2.02312 0.00447 0.00000 0.01124 0.01102 2.03414 R9 2.02387 0.00443 0.00000 0.01345 0.01329 2.03716 R10 5.22362 -0.00226 0.00000 -0.03437 -0.03424 5.18938 R11 4.97786 -0.00129 0.00000 -0.05138 -0.05147 4.92639 R12 2.03335 -0.00037 0.00000 0.00001 0.00001 2.03336 R13 2.64210 -0.00630 0.00000 -0.02583 -0.02567 2.61643 R14 2.61178 0.00769 0.00000 0.02360 0.02380 2.63558 R15 2.03492 0.00016 0.00000 -0.00116 -0.00116 2.03377 R16 2.03819 -0.00150 0.00000 -0.01247 -0.01237 2.02582 R17 2.02305 0.00317 0.00000 0.00995 0.00996 2.03301 R18 2.03740 -0.00049 0.00000 -0.00148 -0.00140 2.03600 A1 2.06901 0.00045 0.00000 0.00739 0.00759 2.07660 A2 2.05323 0.00079 0.00000 0.00668 0.00670 2.05993 A3 1.52663 -0.00099 0.00000 0.00429 0.00448 1.53112 A4 2.10482 -0.00116 0.00000 -0.01045 -0.01072 2.09410 A5 1.02037 0.00113 0.00000 0.01390 0.01375 1.03412 A6 1.87224 -0.00002 0.00000 -0.00981 -0.00977 1.86247 A7 2.07880 -0.00034 0.00000 0.00535 0.00506 2.08386 A8 2.04386 0.00156 0.00000 0.02301 0.02229 2.06615 A9 1.99033 -0.00067 0.00000 0.00026 -0.00008 1.99026 A10 1.24273 0.00188 0.00000 0.03686 0.03653 1.27925 A11 2.07305 -0.00051 0.00000 -0.02160 -0.02176 2.05130 A12 2.07414 -0.00136 0.00000 0.00510 0.00525 2.07939 A13 1.97659 0.00154 0.00000 0.02017 0.02020 1.99679 A14 1.30098 -0.00034 0.00000 0.01140 0.01109 1.31207 A15 1.16945 -0.00071 0.00000 0.00741 0.00750 1.17695 A16 1.48042 0.00074 0.00000 0.02585 0.02581 1.50623 A17 1.04981 0.00058 0.00000 0.00652 0.00708 1.05689 A18 1.86326 -0.00215 0.00000 -0.01467 -0.01453 1.84872 A19 2.06518 -0.00125 0.00000 -0.00125 -0.00150 2.06368 A20 2.06970 0.00017 0.00000 -0.00994 -0.01005 2.05965 A21 2.08370 0.00097 0.00000 0.01860 0.01882 2.10253 A22 2.07140 0.00089 0.00000 0.00817 0.00822 2.07962 A23 2.09272 -0.00415 0.00000 -0.02827 -0.02867 2.06404 A24 1.96419 0.00274 0.00000 0.02614 0.02642 1.99060 A25 1.23734 0.00173 0.00000 0.02293 0.02337 1.26071 A26 2.06339 0.00049 0.00000 0.01203 0.01166 2.07505 A27 2.10225 -0.00263 0.00000 -0.02774 -0.02888 2.07336 A28 1.92723 0.00331 0.00000 0.05750 0.05703 1.98426 A29 1.25291 0.00068 0.00000 0.03697 0.03648 1.28938 A30 1.17244 0.00030 0.00000 0.02671 0.02674 1.19918 D1 0.34110 -0.00033 0.00000 -0.03233 -0.03236 0.30874 D2 2.85380 0.00036 0.00000 0.01491 0.01514 2.86894 D3 3.12083 0.00010 0.00000 -0.01963 -0.01968 3.10114 D4 -0.64966 0.00078 0.00000 0.02761 0.02782 -0.62184 D5 1.50821 -0.00120 0.00000 -0.02088 -0.02093 1.48728 D6 -2.26227 -0.00052 0.00000 0.02635 0.02657 -2.23570 D7 -2.90566 0.00109 0.00000 0.01237 0.01233 -2.89333 D8 -0.37941 0.00105 0.00000 0.02563 0.02554 -0.35387 D9 0.59462 0.00073 0.00000 -0.00040 -0.00045 0.59417 D10 3.12087 0.00069 0.00000 0.01286 0.01276 3.13363 D11 1.69586 0.00198 0.00000 0.01031 0.01007 1.70593 D12 -2.06108 0.00194 0.00000 0.02356 0.02328 -2.03779 D13 3.10970 -0.00031 0.00000 0.00104 0.00074 3.11044 D14 0.90990 -0.00110 0.00000 0.00197 0.00137 0.91127 D15 -1.11048 0.00019 0.00000 0.00835 0.00810 -1.10238 D16 2.26495 -0.00086 0.00000 -0.02498 -0.02512 2.23983 D17 -1.47437 -0.00015 0.00000 0.02118 0.02119 -1.45317 D18 -0.82047 0.00209 0.00000 0.01026 0.01068 -0.80979 D19 -1.36259 -0.00363 0.00000 -0.02392 -0.02404 -1.38664 D20 2.36177 -0.00265 0.00000 -0.03242 -0.03250 2.32928 D21 1.53090 0.00308 0.00000 0.02851 0.02851 1.55941 D22 -2.19386 0.00242 0.00000 0.02734 0.02744 -2.16642 D23 -3.07429 0.00016 0.00000 0.00258 0.00235 -3.07194 D24 -0.85835 -0.00232 0.00000 -0.02290 -0.02285 -0.88120 D25 1.14377 -0.00011 0.00000 0.00626 0.00634 1.15010 D26 0.79847 0.00244 0.00000 0.03227 0.03187 0.83035 D27 -1.47574 -0.00206 0.00000 -0.02620 -0.02620 -1.50194 D28 2.27754 -0.00208 0.00000 -0.04592 -0.04573 2.23181 D29 -0.34672 0.00061 0.00000 0.01787 0.01788 -0.32884 D30 -2.87663 0.00059 0.00000 -0.00184 -0.00165 -2.87827 D31 -3.10488 0.00088 0.00000 -0.00095 -0.00133 -3.10621 D32 0.64841 0.00086 0.00000 -0.02066 -0.02086 0.62755 D33 -1.80408 0.00128 0.00000 0.05088 0.05055 -1.75353 D34 2.02175 -0.00182 0.00000 -0.03690 -0.03659 1.98516 D35 2.85156 0.00156 0.00000 0.03177 0.03146 2.88302 D36 0.39420 -0.00154 0.00000 -0.05601 -0.05567 0.33853 D37 -0.67446 0.00098 0.00000 0.05257 0.05249 -0.62197 D38 -3.13182 -0.00212 0.00000 -0.03522 -0.03465 3.11672 D39 -2.26673 0.00094 0.00000 0.02909 0.02850 -2.23823 D40 1.45180 0.00135 0.00000 0.01495 0.01465 1.46645 D41 1.40894 -0.00126 0.00000 -0.01990 -0.02074 1.38821 D42 -2.35315 -0.00053 0.00000 0.03006 0.03163 -2.32153 D43 -1.57992 0.00102 0.00000 0.02621 0.02577 -1.55415 D44 2.19805 -0.00107 0.00000 -0.04226 -0.04306 2.15499 Item Value Threshold Converged? Maximum Force 0.007732 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.070411 0.001800 NO RMS Displacement 0.024630 0.001200 NO Predicted change in Energy=-1.627219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198128 -0.101362 -0.875724 2 1 0 -1.502696 0.368884 0.042733 3 6 0 -1.241069 -1.487212 -0.969095 4 1 0 -1.829228 -2.046054 -0.262706 5 1 0 -1.185951 -1.934573 -1.942330 6 6 0 -0.406201 0.627700 -1.749420 7 1 0 -0.299061 0.254379 -2.753329 8 1 0 -0.388802 1.702620 -1.669648 9 6 0 1.429771 -1.261417 -1.251805 10 1 0 1.729280 -1.714272 -2.180788 11 6 0 1.472317 0.118890 -1.152140 12 1 0 2.070277 0.676867 -1.851684 13 1 0 1.416480 0.559306 -0.176367 14 6 0 0.630939 -2.008594 -0.386497 15 1 0 0.520964 -1.681272 0.632406 16 1 0 0.600163 -3.079245 -0.502942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389656 2.130103 0.000000 4 H 2.134457 2.455981 1.075742 0.000000 5 H 2.120957 3.057240 1.072546 1.802046 0.000000 6 C 1.386370 2.116861 2.403906 3.374061 2.685231 7 H 2.111936 3.046279 2.665335 3.719759 2.497159 8 H 2.130651 2.439643 3.375228 4.255217 3.733493 9 C 2.897070 3.596258 2.695235 3.495002 2.787824 10 H 3.588090 4.441763 3.216011 4.056118 2.933252 11 C 2.693732 3.215730 3.158407 4.047008 3.450724 12 H 3.498658 4.055836 4.053050 5.014508 4.175028 13 H 2.785993 2.933574 3.446625 4.162929 4.013814 14 C 2.687446 3.223204 2.028713 2.463564 2.393154 15 H 2.779542 2.940417 2.388980 2.541199 3.099514 16 H 3.498657 4.075459 2.478306 2.650874 2.563653 6 7 8 9 10 6 C 0.000000 7 H 1.076420 0.000000 8 H 1.078016 1.811027 0.000000 9 C 2.680890 2.746101 3.502472 0.000000 10 H 3.198623 2.884017 4.052492 1.076008 0.000000 11 C 2.035794 2.391639 2.497954 1.384555 2.117695 12 H 2.479076 2.570062 2.670651 2.127686 2.437650 13 H 2.408597 3.110754 2.606933 2.114658 3.047082 14 C 3.143766 3.404092 4.057026 1.394691 2.124255 15 H 3.444427 3.985271 4.192595 2.133649 3.061891 16 H 4.038305 4.121394 5.020506 2.133903 2.439923 11 12 13 14 15 11 C 0.000000 12 H 1.076223 0.000000 13 H 1.072016 1.802209 0.000000 14 C 2.412533 3.380853 2.693574 0.000000 15 H 2.707446 3.759241 2.544848 1.075824 0.000000 16 H 3.377896 4.253083 3.743270 1.077404 1.802669 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 -1.420039 -0.066578 -0.281449 2 1 0 -1.817838 -0.098945 -1.280531 3 6 0 -1.039821 1.158770 0.252499 4 1 0 -1.400265 2.066196 -0.199031 5 1 0 -0.888428 1.228287 1.312029 6 6 0 -0.924517 -1.242355 0.260796 7 1 0 -0.747538 -1.264873 1.322329 8 1 0 -1.234270 -2.185596 -0.159284 9 6 0 1.420074 0.057576 0.276549 10 1 0 1.807320 0.072473 1.280348 11 6 0 1.041427 -1.160646 -0.261552 12 1 0 1.411726 -2.068043 0.183155 13 1 0 0.891577 -1.222898 -1.321216 14 6 0 0.923209 1.248968 -0.251535 15 1 0 0.758218 1.318438 -1.312360 16 1 0 1.217494 2.180557 0.202708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6077927 3.9880638 2.4592410 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 231.4381958493 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991674 0.001010 -0.002306 -0.128746 Ang= 14.80 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=4724581. 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) = -231.618953144 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0018 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 0.001740308 0.000533153 0.001817368 2 1 -0.000648955 -0.001178294 0.000335048 3 6 0.002655936 -0.001310311 0.001364426 4 1 -0.000226636 0.000192854 -0.000036165 5 1 -0.000513218 -0.000997724 -0.000916598 6 6 -0.002135527 -0.000015607 -0.004688175 7 1 0.000480074 0.002956039 0.000605235 8 1 0.002455183 -0.001895135 0.000292891 9 6 -0.004637821 -0.004414074 0.000746882 10 1 0.000445777 -0.000310096 0.000299909 11 6 0.001281491 0.001701389 0.001037233 12 1 -0.001020427 0.000228076 -0.000182134 13 1 -0.000687849 0.002048937 0.000924449 14 6 0.000720216 0.001688184 -0.000282256 15 1 0.001106582 -0.000326968 -0.001012785 16 1 -0.001015133 0.001099577 -0.000305327 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688175 RMS 0.001641128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003261340 RMS 0.000944780 Search for a saddle point. Step number 24 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 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08450 0.00765 0.00996 0.01374 0.01596 Eigenvalues --- 0.01741 0.01940 0.01986 0.02185 0.02401 Eigenvalues --- 0.02650 0.03133 0.03393 0.04587 0.05270 Eigenvalues --- 0.06678 0.06859 0.08379 0.08861 0.09522 Eigenvalues --- 0.10657 0.10833 0.11550 0.11868 0.12491 Eigenvalues --- 0.14850 0.16017 0.18161 0.25751 0.31498 Eigenvalues --- 0.34868 0.35833 0.36657 0.37023 0.39138 Eigenvalues --- 0.39299 0.39707 0.40235 0.40321 0.42633 Eigenvalues --- 0.48587 0.52025 Eigenvectors required to have negative eigenvalues: D16 D6 D39 D28 D44 1 0.23901 -0.23753 0.23132 -0.22800 0.20609 R14 A25 D22 A10 R2 1 0.18416 0.18245 0.17899 -0.17533 0.17233 RFO step: Lambda0=1.240545181D-07 Lambda=-7.19421024D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01273295 RMS(Int)= 0.00020566 Iteration 2 RMS(Cart)= 0.00017617 RMS(Int)= 0.00012016 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00005 0.00000 -0.00035 -0.00035 2.03271 R2 2.62607 0.00122 0.00000 0.00337 0.00337 2.62944 R3 2.61986 0.00177 0.00000 0.00179 0.00180 2.62166 R4 5.25257 -0.00081 0.00000 -0.02442 -0.02435 5.22822 R5 2.03286 0.00000 0.00000 0.00009 0.00009 2.03295 R6 2.02682 0.00104 0.00000 0.00251 0.00249 2.02931 R7 4.84460 -0.00140 0.00000 -0.05455 -0.05454 4.79007 R8 2.03414 -0.00254 0.00000 -0.00786 -0.00768 2.02646 R9 2.03716 -0.00099 0.00000 -0.00675 -0.00676 2.03040 R10 5.18938 0.00075 0.00000 0.01654 0.01637 5.20575 R11 4.92639 -0.00118 0.00000 -0.05886 -0.05878 4.86761 R12 2.03336 0.00000 0.00000 -0.00019 -0.00019 2.03318 R13 2.61643 0.00326 0.00000 0.00665 0.00666 2.62309 R14 2.63558 -0.00319 0.00000 -0.01028 -0.01029 2.62529 R15 2.03377 -0.00033 0.00000 -0.00084 -0.00084 2.03293 R16 2.02582 0.00114 0.00000 0.00820 0.00805 2.03387 R17 2.03301 -0.00151 0.00000 -0.00653 -0.00653 2.02649 R18 2.03600 -0.00024 0.00000 -0.00419 -0.00418 2.03181 A1 2.07660 -0.00095 0.00000 -0.01027 -0.01028 2.06631 A2 2.05993 0.00078 0.00000 0.00767 0.00764 2.06757 A3 1.53112 -0.00068 0.00000 -0.01169 -0.01166 1.51946 A4 2.09410 0.00020 0.00000 0.00409 0.00412 2.09822 A5 1.03412 -0.00018 0.00000 0.00537 0.00534 1.03946 A6 1.86247 0.00060 0.00000 0.00697 0.00692 1.86939 A7 2.08386 -0.00027 0.00000 -0.00491 -0.00494 2.07891 A8 2.06615 -0.00005 0.00000 0.01139 0.01145 2.07759 A9 1.99026 -0.00003 0.00000 -0.00204 -0.00208 1.98818 A10 1.27925 -0.00126 0.00000 0.00053 0.00048 1.27973 A11 2.05130 0.00130 0.00000 0.02693 0.02688 2.07818 A12 2.07939 0.00113 0.00000 0.01437 0.01427 2.09367 A13 1.99679 -0.00180 0.00000 -0.02580 -0.02613 1.97066 A14 1.31207 -0.00089 0.00000 -0.01603 -0.01599 1.29608 A15 1.17695 0.00142 0.00000 0.02270 0.02270 1.19965 A16 1.50623 -0.00051 0.00000 0.00376 0.00380 1.51003 A17 1.05689 -0.00004 0.00000 -0.00466 -0.00476 1.05213 A18 1.84872 0.00151 0.00000 0.02067 0.02060 1.86933 A19 2.06368 -0.00002 0.00000 0.00318 0.00301 2.06669 A20 2.05965 -0.00009 0.00000 0.00368 0.00351 2.06316 A21 2.10253 0.00043 0.00000 0.00026 0.00034 2.10287 A22 2.07962 -0.00013 0.00000 0.00074 0.00062 2.08024 A23 2.06404 0.00135 0.00000 0.01168 0.01178 2.07583 A24 1.99060 -0.00076 0.00000 -0.00172 -0.00190 1.98870 A25 1.26071 -0.00139 0.00000 -0.00061 -0.00064 1.26007 A26 2.07505 -0.00037 0.00000 -0.00453 -0.00454 2.07051 A27 2.07336 0.00058 0.00000 0.00527 0.00508 2.07844 A28 1.98426 -0.00045 0.00000 0.01340 0.01330 1.99756 A29 1.28938 -0.00070 0.00000 0.00122 0.00121 1.29060 A30 1.19918 0.00074 0.00000 0.02016 0.02019 1.21937 D1 0.30874 0.00005 0.00000 -0.00367 -0.00365 0.30508 D2 2.86894 -0.00060 0.00000 0.00393 0.00396 2.87289 D3 3.10114 0.00031 0.00000 0.00262 0.00257 3.10372 D4 -0.62184 -0.00034 0.00000 0.01023 0.01018 -0.61165 D5 1.48728 -0.00025 0.00000 -0.00698 -0.00695 1.48033 D6 -2.23570 -0.00090 0.00000 0.00062 0.00066 -2.23504 D7 -2.89333 -0.00020 0.00000 0.00588 0.00570 -2.88762 D8 -0.35387 0.00027 0.00000 0.02413 0.02431 -0.32955 D9 0.59417 -0.00011 0.00000 0.00317 0.00300 0.59717 D10 3.13363 0.00036 0.00000 0.02142 0.02161 -3.12795 D11 1.70593 -0.00002 0.00000 0.01303 0.01284 1.71878 D12 -2.03779 0.00045 0.00000 0.03129 0.03146 -2.00634 D13 3.11044 -0.00076 0.00000 -0.01508 -0.01513 3.09531 D14 0.91127 -0.00017 0.00000 -0.00850 -0.00849 0.90278 D15 -1.10238 -0.00008 0.00000 -0.00993 -0.01005 -1.11244 D16 2.23983 0.00039 0.00000 -0.00024 -0.00027 2.23957 D17 -1.45317 -0.00031 0.00000 0.00573 0.00574 -1.44743 D18 -0.80979 0.00042 0.00000 0.00440 0.00434 -0.80545 D19 -1.38664 0.00145 0.00000 0.01019 0.00991 -1.37673 D20 2.32928 0.00008 0.00000 -0.01976 -0.01963 2.30965 D21 1.55941 -0.00221 0.00000 -0.02628 -0.02642 1.53299 D22 -2.16642 -0.00077 0.00000 0.00830 0.00769 -2.15873 D23 -3.07194 -0.00054 0.00000 -0.01949 -0.01948 -3.09142 D24 -0.88120 -0.00017 0.00000 -0.01607 -0.01624 -0.89745 D25 1.15010 -0.00041 0.00000 -0.02605 -0.02612 1.12398 D26 0.83035 -0.00043 0.00000 0.00202 0.00203 0.83238 D27 -1.50194 0.00134 0.00000 0.02043 0.02038 -1.48157 D28 2.23181 0.00074 0.00000 0.00175 0.00166 2.23347 D29 -0.32884 0.00060 0.00000 0.01925 0.01929 -0.30955 D30 -2.87827 0.00000 0.00000 0.00058 0.00057 -2.87770 D31 -3.10621 -0.00034 0.00000 -0.00328 -0.00314 -3.10935 D32 0.62755 -0.00094 0.00000 -0.02195 -0.02185 0.60569 D33 -1.75353 -0.00064 0.00000 0.01398 0.01414 -1.73939 D34 1.98516 -0.00007 0.00000 -0.01580 -0.01564 1.96952 D35 2.88302 -0.00084 0.00000 -0.00313 -0.00312 2.87990 D36 0.33853 -0.00027 0.00000 -0.03291 -0.03290 0.30563 D37 -0.62197 0.00012 0.00000 0.01924 0.01916 -0.60282 D38 3.11672 0.00069 0.00000 -0.01054 -0.01062 3.10610 D39 -2.23823 0.00023 0.00000 0.00078 0.00087 -2.23736 D40 1.46645 -0.00050 0.00000 -0.01749 -0.01743 1.44902 D41 1.38821 -0.00002 0.00000 -0.01040 -0.01042 1.37779 D42 -2.32153 -0.00023 0.00000 0.01566 0.01569 -2.30584 D43 -1.55415 0.00040 0.00000 0.02154 0.02171 -1.53244 D44 2.15499 0.00094 0.00000 -0.00104 -0.00116 2.15383 Item Value Threshold Converged? Maximum Force 0.003261 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.053950 0.001800 NO RMS Displacement 0.012735 0.001200 NO Predicted change in Energy=-3.665064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188851 -0.106934 -0.876328 2 1 0 -1.491727 0.353405 0.047474 3 6 0 -1.234836 -1.494428 -0.970373 4 1 0 -1.820620 -2.048197 -0.257966 5 1 0 -1.180613 -1.953229 -1.939777 6 6 0 -0.405087 0.626879 -1.754903 7 1 0 -0.292279 0.282928 -2.764317 8 1 0 -0.362850 1.697168 -1.670519 9 6 0 1.415216 -1.262691 -1.252946 10 1 0 1.718712 -1.717184 -2.179719 11 6 0 1.464622 0.120558 -1.148358 12 1 0 2.056279 0.679116 -1.852101 13 1 0 1.404907 0.571495 -0.172930 14 6 0 0.629559 -2.007701 -0.382484 15 1 0 0.524531 -1.671654 0.630443 16 1 0 0.582092 -3.074887 -0.504530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075666 0.000000 3 C 1.391437 2.125205 0.000000 4 H 2.133073 2.443186 1.075791 0.000000 5 H 2.130680 3.060477 1.073863 1.801976 0.000000 6 C 1.387322 2.122296 2.409131 3.376475 2.700477 7 H 2.126108 3.057746 2.695486 3.748568 2.543502 8 H 2.137242 2.455924 3.381841 4.260065 3.750552 9 C 2.873809 3.571159 2.675130 3.475289 2.772527 10 H 3.570106 4.422064 3.199310 4.040987 2.918797 11 C 2.677064 3.197535 3.150703 4.035976 3.453144 12 H 3.478632 4.037676 4.041433 5.000985 4.173057 13 H 2.771754 2.913182 3.445605 4.156205 4.022549 14 C 2.676455 3.203052 2.021146 2.453674 2.388483 15 H 2.766656 2.916507 2.385245 2.535899 3.097230 16 H 3.476091 4.044579 2.452771 2.624482 2.534793 6 7 8 9 10 6 C 0.000000 7 H 1.072354 0.000000 8 H 1.074441 1.789259 0.000000 9 C 2.671318 2.754763 3.478024 0.000000 10 H 3.191492 2.895909 4.031128 1.075910 0.000000 11 C 2.029795 2.392569 2.469414 1.388077 2.122632 12 H 2.463839 2.550457 2.630892 2.130860 2.442036 13 H 2.404535 3.111109 2.575826 2.128563 3.060021 14 C 3.145638 3.430728 4.045981 1.389245 2.121488 15 H 3.440541 4.001495 4.175025 2.123140 3.053711 16 H 4.030015 4.140783 5.002495 2.130323 2.437524 11 12 13 14 15 11 C 0.000000 12 H 1.075779 0.000000 13 H 1.076276 1.804296 0.000000 14 C 2.411095 3.378504 2.701357 0.000000 15 H 2.694425 3.746384 2.540115 1.072371 0.000000 16 H 3.377017 4.252260 3.752743 1.075190 1.805696 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 -1.409767 -0.030596 -0.283542 2 1 0 -1.800811 -0.042579 -1.285539 3 6 0 -1.002635 1.186854 0.253260 4 1 0 -1.338345 2.099875 -0.206108 5 1 0 -0.848922 1.263783 1.313278 6 6 0 -0.954571 -1.221779 0.262849 7 1 0 -0.785246 -1.278913 1.320209 8 1 0 -1.261659 -2.159280 -0.162840 9 6 0 1.407335 0.026011 0.281711 10 1 0 1.796900 0.031638 1.284601 11 6 0 1.005345 -1.185378 -0.263907 12 1 0 1.345453 -2.101770 0.185372 13 1 0 0.849329 -1.251583 -1.326755 14 6 0 0.953626 1.225139 -0.253304 15 1 0 0.794407 1.287895 -1.311931 16 1 0 1.252898 2.149426 0.207309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921670 4.0330831 2.4750017 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 231.8049051632 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.000084 0.000743 0.012694 Ang= -1.46 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) = -231.619196107 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.001534800 -0.001150148 -0.001743282 2 1 -0.000030702 -0.000034083 -0.000078513 3 6 0.001810341 0.001044378 0.001514805 4 1 -0.000414736 0.000140792 -0.000106643 5 1 -0.000677927 0.000392860 -0.000328851 6 6 0.000346410 0.000627778 -0.000558162 7 1 -0.000478136 -0.001496806 -0.001178032 8 1 -0.000027907 0.000995577 0.002421888 9 6 0.002032457 -0.000201430 0.000814032 10 1 -0.000039460 0.000349928 -0.000051089 11 6 -0.000116020 -0.000129045 0.000626564 12 1 0.000003734 -0.000003174 -0.000062823 13 1 -0.000006824 -0.000570033 -0.001581558 14 6 -0.001693940 0.001280146 -0.002027425 15 1 0.000483524 -0.000806221 0.001627818 16 1 0.000343986 -0.000440519 0.000711271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421888 RMS 0.000989927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001797396 RMS 0.000497929 Search for a saddle point. Step number 25 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 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08178 0.00768 0.00959 0.01510 0.01723 Eigenvalues --- 0.01873 0.01967 0.02081 0.02171 0.02381 Eigenvalues --- 0.02713 0.03143 0.03539 0.04806 0.06414 Eigenvalues --- 0.06862 0.07503 0.08705 0.08974 0.09598 Eigenvalues --- 0.10858 0.11090 0.11611 0.11893 0.12639 Eigenvalues --- 0.15085 0.16100 0.18180 0.25847 0.32046 Eigenvalues --- 0.35305 0.36049 0.36771 0.37136 0.39139 Eigenvalues --- 0.39303 0.39719 0.40239 0.40336 0.42837 Eigenvalues --- 0.48770 0.52162 Eigenvectors required to have negative eigenvalues: D6 D16 D39 D28 D44 1 -0.23994 0.23550 0.23408 -0.22912 0.21829 R2 A10 R14 D22 R3 1 0.18880 -0.17945 0.17543 0.17377 -0.17131 RFO step: Lambda0=3.834815691D-06 Lambda=-2.01157481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00625837 RMS(Int)= 0.00006549 Iteration 2 RMS(Cart)= 0.00006234 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 -0.00007 0.00000 0.00018 0.00018 2.03290 R2 2.62944 -0.00147 0.00000 -0.00438 -0.00437 2.62506 R3 2.62166 -0.00017 0.00000 0.00286 0.00285 2.62451 R4 5.22822 0.00046 0.00000 0.01751 0.01749 5.24571 R5 2.03295 0.00008 0.00000 0.00018 0.00018 2.03313 R6 2.02931 0.00019 0.00000 0.00093 0.00091 2.03022 R7 4.79007 0.00022 0.00000 -0.01506 -0.01504 4.77503 R8 2.02646 0.00154 0.00000 0.00495 0.00493 2.03138 R9 2.03040 0.00105 0.00000 0.00366 0.00368 2.03408 R10 5.20575 0.00034 0.00000 0.01897 0.01900 5.22475 R11 4.86761 -0.00011 0.00000 -0.02288 -0.02290 4.84470 R12 2.03318 -0.00011 0.00000 -0.00025 -0.00025 2.03293 R13 2.62309 -0.00065 0.00000 -0.00095 -0.00097 2.62211 R14 2.62529 0.00064 0.00000 -0.00171 -0.00170 2.62359 R15 2.03293 0.00004 0.00000 0.00018 0.00018 2.03311 R16 2.03387 -0.00128 0.00000 -0.00569 -0.00567 2.02820 R17 2.02649 0.00097 0.00000 0.00295 0.00297 2.02946 R18 2.03181 0.00014 0.00000 0.00117 0.00117 2.03298 A1 2.06631 -0.00031 0.00000 -0.00518 -0.00518 2.06113 A2 2.06757 -0.00013 0.00000 -0.00405 -0.00404 2.06352 A3 1.51946 -0.00010 0.00000 -0.00023 -0.00023 1.51922 A4 2.09822 0.00035 0.00000 0.00707 0.00704 2.10526 A5 1.03946 -0.00022 0.00000 -0.00536 -0.00536 1.03410 A6 1.86939 0.00003 0.00000 -0.00050 -0.00047 1.86892 A7 2.07891 -0.00014 0.00000 -0.00198 -0.00199 2.07692 A8 2.07759 -0.00033 0.00000 -0.00168 -0.00168 2.07592 A9 1.98818 0.00017 0.00000 0.00038 0.00037 1.98855 A10 1.27973 0.00011 0.00000 0.00439 0.00439 1.28413 A11 2.07818 -0.00061 0.00000 -0.00455 -0.00454 2.07364 A12 2.09367 -0.00119 0.00000 -0.01589 -0.01587 2.07780 A13 1.97066 0.00180 0.00000 0.02000 0.01999 1.99065 A14 1.29608 0.00020 0.00000 -0.00439 -0.00440 1.29168 A15 1.19965 -0.00032 0.00000 0.00794 0.00792 1.20757 A16 1.51003 -0.00001 0.00000 -0.00076 -0.00078 1.50925 A17 1.05213 0.00006 0.00000 -0.00481 -0.00482 1.04731 A18 1.86933 -0.00053 0.00000 -0.00191 -0.00190 1.86743 A19 2.06669 -0.00014 0.00000 -0.00319 -0.00317 2.06352 A20 2.06316 0.00024 0.00000 0.00107 0.00107 2.06423 A21 2.10287 -0.00023 0.00000 -0.00020 -0.00025 2.10262 A22 2.08024 0.00029 0.00000 -0.00084 -0.00082 2.07942 A23 2.07583 -0.00065 0.00000 -0.00186 -0.00187 2.07395 A24 1.98870 0.00029 0.00000 0.00068 0.00067 1.98938 A25 1.26007 0.00103 0.00000 0.00822 0.00818 1.26826 A26 2.07051 0.00044 0.00000 0.00643 0.00641 2.07692 A27 2.07844 -0.00006 0.00000 0.00139 0.00141 2.07985 A28 1.99756 -0.00054 0.00000 -0.00689 -0.00689 1.99067 A29 1.29060 -0.00030 0.00000 -0.00549 -0.00547 1.28513 A30 1.21937 -0.00037 0.00000 0.00456 0.00456 1.22393 D1 0.30508 0.00035 0.00000 0.00640 0.00639 0.31147 D2 2.87289 -0.00018 0.00000 0.00034 0.00034 2.87324 D3 3.10372 0.00002 0.00000 -0.00146 -0.00148 3.10223 D4 -0.61165 -0.00050 0.00000 -0.00752 -0.00753 -0.61918 D5 1.48033 0.00030 0.00000 0.00608 0.00609 1.48642 D6 -2.23504 -0.00022 0.00000 0.00002 0.00005 -2.23499 D7 -2.88762 -0.00006 0.00000 0.00553 0.00552 -2.88211 D8 -0.32955 0.00051 0.00000 0.01120 0.01122 -0.31833 D9 0.59717 0.00030 0.00000 0.01361 0.01362 0.61078 D10 -3.12795 0.00087 0.00000 0.01927 0.01932 -3.10863 D11 1.71878 0.00008 0.00000 0.00758 0.00755 1.72633 D12 -2.00634 0.00065 0.00000 0.01324 0.01325 -1.99309 D13 3.09531 0.00009 0.00000 0.00609 0.00610 3.10141 D14 0.90278 0.00030 0.00000 0.00983 0.00984 0.91262 D15 -1.11244 -0.00007 0.00000 0.00170 0.00172 -1.11072 D16 2.23957 0.00043 0.00000 0.00122 0.00120 2.24077 D17 -1.44743 -0.00015 0.00000 -0.00524 -0.00525 -1.45269 D18 -0.80545 -0.00023 0.00000 0.00020 0.00022 -0.80523 D19 -1.37673 -0.00012 0.00000 -0.00378 -0.00373 -1.38046 D20 2.30965 0.00023 0.00000 0.00169 0.00174 2.31139 D21 1.53299 0.00057 0.00000 0.00065 0.00073 1.53372 D22 -2.15873 0.00042 0.00000 -0.00083 -0.00081 -2.15954 D23 -3.09142 0.00024 0.00000 0.00200 0.00201 -3.08941 D24 -0.89745 0.00004 0.00000 0.00092 0.00097 -0.89647 D25 1.12398 0.00004 0.00000 0.00131 0.00131 1.12530 D26 0.83238 -0.00066 0.00000 -0.01817 -0.01816 0.81422 D27 -1.48157 -0.00020 0.00000 0.00250 0.00253 -1.47904 D28 2.23347 -0.00015 0.00000 0.00609 0.00611 2.23958 D29 -0.30955 -0.00005 0.00000 0.00013 0.00014 -0.30941 D30 -2.87770 0.00000 0.00000 0.00373 0.00372 -2.87398 D31 -3.10935 0.00033 0.00000 0.00752 0.00752 -3.10183 D32 0.60569 0.00037 0.00000 0.01111 0.01110 0.61679 D33 -1.73939 -0.00033 0.00000 -0.00474 -0.00474 -1.74414 D34 1.96952 0.00016 0.00000 -0.00431 -0.00432 1.96521 D35 2.87990 -0.00010 0.00000 -0.00313 -0.00313 2.87677 D36 0.30563 0.00039 0.00000 -0.00269 -0.00270 0.30293 D37 -0.60282 -0.00054 0.00000 -0.01131 -0.01132 -0.61414 D38 3.10610 -0.00005 0.00000 -0.01088 -0.01090 3.09520 D39 -2.23736 0.00016 0.00000 -0.00389 -0.00383 -2.24120 D40 1.44902 0.00019 0.00000 -0.00005 -0.00001 1.44900 D41 1.37779 0.00049 0.00000 0.00442 0.00443 1.38222 D42 -2.30584 0.00015 0.00000 0.00636 0.00636 -2.29948 D43 -1.53244 -0.00033 0.00000 -0.00236 -0.00234 -1.53477 D44 2.15383 -0.00016 0.00000 -0.00597 -0.00593 2.14790 Item Value Threshold Converged? Maximum Force 0.001797 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.039080 0.001800 NO RMS Displacement 0.006249 0.001200 NO Predicted change in Energy=-9.918124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191013 -0.108407 -0.883470 2 1 0 -1.495918 0.352755 0.039367 3 6 0 -1.234678 -1.494273 -0.967918 4 1 0 -1.825136 -2.041951 -0.254514 5 1 0 -1.179027 -1.958188 -1.935340 6 6 0 -0.403003 0.629133 -1.757500 7 1 0 -0.292491 0.286319 -2.770322 8 1 0 -0.364174 1.699420 -1.649839 9 6 0 1.420110 -1.263300 -1.250487 10 1 0 1.725136 -1.716889 -2.177049 11 6 0 1.463864 0.120013 -1.151210 12 1 0 2.052657 0.677660 -1.858219 13 1 0 1.406805 0.571165 -0.179034 14 6 0 0.632059 -2.006880 -0.382404 15 1 0 0.523785 -1.677569 0.634052 16 1 0 0.580080 -3.074363 -0.505449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075763 0.000000 3 C 1.389122 2.119995 0.000000 4 H 2.129856 2.435029 1.075889 0.000000 5 H 2.127971 3.056198 1.074347 1.802678 0.000000 6 C 1.388832 2.121222 2.413291 3.378774 2.707040 7 H 2.126819 3.057287 2.703124 3.754880 2.553615 8 H 2.130545 2.438804 3.379713 4.251963 3.758136 9 C 2.878618 3.574714 2.679756 3.482797 2.776221 10 H 3.572742 4.423926 3.205004 4.050461 2.924177 11 C 2.678103 3.198743 3.149864 4.036790 3.452340 12 H 3.476986 4.037175 4.039368 5.000543 4.171022 13 H 2.776096 2.919110 3.444677 4.156863 4.021040 14 C 2.679339 3.205317 2.022449 2.460771 2.386214 15 H 2.775910 2.924905 2.385811 2.537667 3.095173 16 H 3.475135 4.043727 2.450287 2.629431 2.526835 6 7 8 9 10 6 C 0.000000 7 H 1.074961 0.000000 8 H 1.076389 1.804847 0.000000 9 C 2.676211 2.764818 3.481503 0.000000 10 H 3.195124 2.904416 4.039101 1.075779 0.000000 11 C 2.027803 2.394569 2.466755 1.387561 2.120099 12 H 2.458204 2.546527 2.632202 2.129972 2.437784 13 H 2.402149 3.111835 2.563707 2.124488 3.054274 14 C 3.148144 3.437398 4.041724 1.388345 2.121241 15 H 3.449541 4.014091 4.172371 2.127559 3.057300 16 H 4.031124 4.145505 4.999024 2.130887 2.438880 11 12 13 14 15 11 C 0.000000 12 H 1.075875 0.000000 13 H 1.073276 1.802256 0.000000 14 C 2.409697 3.376816 2.699612 0.000000 15 H 2.702261 3.754460 2.549046 1.073942 0.000000 16 H 3.376703 4.251605 3.752318 1.075807 1.803515 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 -1.412362 -0.022137 -0.277375 2 1 0 -1.805384 -0.031015 -1.278734 3 6 0 -0.996522 1.193234 0.251408 4 1 0 -1.333398 2.105172 -0.209482 5 1 0 -0.839571 1.272628 1.311259 6 6 0 -0.960956 -1.219773 0.261843 7 1 0 -0.795000 -1.280575 1.322175 8 1 0 -1.275107 -2.146332 -0.186943 9 6 0 1.411683 0.018127 0.279034 10 1 0 1.802106 0.019046 1.281466 11 6 0 0.997542 -1.190209 -0.262941 12 1 0 1.329861 -2.108360 0.188801 13 1 0 0.843758 -1.256285 -1.323085 14 6 0 0.961943 1.219202 -0.252618 15 1 0 0.802776 1.292409 -1.312174 16 1 0 1.261986 2.142648 0.210615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929291 4.0276461 2.4704984 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 231.7438201063 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000350 -0.000254 0.002798 Ang= -0.32 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) = -231.619281926 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -0.000243929 0.000186174 -0.000145770 2 1 -0.000076276 0.000241260 -0.000034663 3 6 0.000855534 -0.000080573 -0.000751943 4 1 0.000052414 -0.000122411 -0.000048826 5 1 -0.000660831 0.000216713 0.000010155 6 6 -0.000086445 -0.000513384 0.000250304 7 1 -0.000242151 0.000659443 0.000463414 8 1 0.000283029 -0.000422758 -0.000124553 9 6 0.000775419 -0.000613459 -0.000081924 10 1 -0.000130653 -0.000072074 -0.000046885 11 6 -0.000071760 0.000546512 -0.000999207 12 1 0.000251506 -0.000049910 0.000179272 13 1 -0.000269480 0.000629471 0.000410381 14 6 -0.001912639 -0.000190217 0.000168852 15 1 0.000773431 -0.000333335 0.000306847 16 1 0.000702831 -0.000081451 0.000444548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912639 RMS 0.000491074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802131 RMS 0.000217776 Search for a saddle point. Step number 26 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 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07409 -0.00044 0.00989 0.01613 0.01695 Eigenvalues --- 0.01895 0.01949 0.02054 0.02271 0.02400 Eigenvalues --- 0.02907 0.03066 0.03642 0.04673 0.06454 Eigenvalues --- 0.06933 0.07483 0.08734 0.09246 0.10054 Eigenvalues --- 0.10825 0.11201 0.11649 0.11814 0.12816 Eigenvalues --- 0.15177 0.16042 0.18169 0.26002 0.32234 Eigenvalues --- 0.35557 0.36273 0.36843 0.37171 0.39141 Eigenvalues --- 0.39303 0.39728 0.40240 0.40343 0.42922 Eigenvalues --- 0.48812 0.52358 Eigenvectors required to have negative eigenvalues: D39 D28 D16 D6 D44 1 0.24439 -0.23921 0.23524 -0.23291 0.18565 R13 R2 R11 D22 A10 1 -0.17953 0.17890 0.17726 0.17452 -0.16707 RFO step: Lambda0=2.277542891D-06 Lambda=-8.09173061D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.05837945 RMS(Int)= 0.00244163 Iteration 2 RMS(Cart)= 0.00298417 RMS(Int)= 0.00066897 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00066896 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00010 0.00000 0.00036 0.00036 2.03326 R2 2.62506 0.00021 0.00000 0.00545 0.00581 2.63087 R3 2.62451 -0.00021 0.00000 -0.01107 -0.01057 2.61394 R4 5.24571 0.00032 0.00000 0.02123 0.02115 5.26686 R5 2.03313 0.00000 0.00000 0.00067 0.00067 2.03381 R6 2.03022 -0.00036 0.00000 0.00009 -0.00019 2.03003 R7 4.77503 0.00036 0.00000 -0.06664 -0.06578 4.70925 R8 2.03138 -0.00054 0.00000 -0.00731 -0.00703 2.02435 R9 2.03408 -0.00014 0.00000 -0.00828 -0.00815 2.02593 R10 5.22475 0.00009 0.00000 0.15531 0.15418 5.37893 R11 4.84470 -0.00039 0.00000 -0.19623 -0.19578 4.64893 R12 2.03293 0.00003 0.00000 0.00035 0.00035 2.03328 R13 2.62211 0.00080 0.00000 0.00439 0.00427 2.62638 R14 2.62359 0.00056 0.00000 0.01515 0.01465 2.63824 R15 2.03311 -0.00001 0.00000 0.00115 0.00115 2.03426 R16 2.02820 0.00071 0.00000 0.01140 0.01145 2.03965 R17 2.02946 -0.00015 0.00000 -0.00513 -0.00516 2.02430 R18 2.03298 -0.00016 0.00000 0.00211 0.00179 2.03478 A1 2.06113 0.00029 0.00000 0.02481 0.02448 2.08561 A2 2.06352 -0.00011 0.00000 -0.00298 -0.00291 2.06062 A3 1.51922 0.00001 0.00000 -0.00440 -0.00456 1.51466 A4 2.10526 -0.00015 0.00000 -0.01707 -0.01701 2.08825 A5 1.03410 0.00004 0.00000 0.01113 0.01075 1.04484 A6 1.86892 0.00011 0.00000 0.01341 0.01403 1.88295 A7 2.07692 0.00004 0.00000 0.01545 0.01510 2.09202 A8 2.07592 0.00012 0.00000 -0.00710 -0.00630 2.06962 A9 1.98855 -0.00021 0.00000 0.00174 0.00139 1.98994 A10 1.28413 -0.00023 0.00000 -0.01014 -0.01039 1.27374 A11 2.07364 -0.00002 0.00000 0.00780 0.00833 2.08197 A12 2.07780 0.00030 0.00000 -0.00242 -0.00174 2.07606 A13 1.99065 -0.00034 0.00000 -0.01227 -0.01322 1.97744 A14 1.29168 -0.00001 0.00000 -0.05971 -0.06012 1.23155 A15 1.20757 0.00030 0.00000 0.06894 0.06717 1.27474 A16 1.50925 0.00011 0.00000 0.02903 0.02893 1.53818 A17 1.04731 -0.00011 0.00000 -0.04990 -0.05029 0.99702 A18 1.86743 -0.00011 0.00000 -0.00546 -0.00465 1.86277 A19 2.06352 -0.00006 0.00000 -0.01921 -0.01828 2.04524 A20 2.06423 -0.00008 0.00000 -0.02008 -0.01966 2.04458 A21 2.10262 0.00010 0.00000 0.02971 0.02756 2.13018 A22 2.07942 -0.00005 0.00000 -0.02141 -0.02083 2.05859 A23 2.07395 0.00019 0.00000 0.03396 0.03431 2.10826 A24 1.98938 -0.00014 0.00000 -0.01943 -0.01975 1.96962 A25 1.26826 -0.00014 0.00000 0.04544 0.04491 1.31316 A26 2.07692 0.00001 0.00000 0.02041 0.01998 2.09690 A27 2.07985 -0.00011 0.00000 -0.02042 -0.02001 2.05984 A28 1.99067 -0.00006 0.00000 -0.00008 0.00018 1.99085 A29 1.28513 -0.00019 0.00000 -0.02630 -0.02619 1.25894 A30 1.22393 -0.00008 0.00000 0.00787 0.00751 1.23144 D1 0.31147 0.00004 0.00000 0.02118 0.02135 0.33282 D2 2.87324 -0.00012 0.00000 0.04045 0.04111 2.91435 D3 3.10223 0.00009 0.00000 0.03593 0.03575 3.13798 D4 -0.61918 -0.00006 0.00000 0.05520 0.05550 -0.56368 D5 1.48642 -0.00016 0.00000 0.00257 0.00249 1.48892 D6 -2.23499 -0.00032 0.00000 0.02184 0.02225 -2.21275 D7 -2.88211 0.00018 0.00000 0.09024 0.09065 -2.79146 D8 -0.31833 -0.00005 0.00000 0.07349 0.07414 -0.24420 D9 0.61078 0.00005 0.00000 0.07003 0.07102 0.68180 D10 -3.10863 -0.00018 0.00000 0.05327 0.05450 -3.05412 D11 1.72633 0.00015 0.00000 0.08891 0.08917 1.81549 D12 -1.99309 -0.00008 0.00000 0.07215 0.07265 -1.92043 D13 3.10141 0.00000 0.00000 -0.01474 -0.01461 3.08680 D14 0.91262 -0.00034 0.00000 -0.04399 -0.04367 0.86895 D15 -1.11072 -0.00010 0.00000 -0.01782 -0.01763 -1.12835 D16 2.24077 0.00020 0.00000 0.01352 0.01329 2.25406 D17 -1.45269 0.00012 0.00000 0.03644 0.03652 -1.41617 D18 -0.80523 0.00014 0.00000 -0.03294 -0.03268 -0.83791 D19 -1.38046 -0.00006 0.00000 -0.02434 -0.02385 -1.40431 D20 2.31139 -0.00005 0.00000 -0.01111 -0.01138 2.30001 D21 1.53372 0.00010 0.00000 0.03222 0.03193 1.56564 D22 -2.15954 -0.00002 0.00000 0.02241 0.02294 -2.13660 D23 -3.08941 -0.00012 0.00000 -0.04180 -0.04102 -3.13043 D24 -0.89647 -0.00023 0.00000 -0.06336 -0.06233 -0.95880 D25 1.12530 -0.00006 0.00000 -0.02932 -0.02908 1.09622 D26 0.81422 0.00003 0.00000 -0.09146 -0.09211 0.72211 D27 -1.47904 -0.00022 0.00000 0.01410 0.01426 -1.46478 D28 2.23958 -0.00017 0.00000 0.03313 0.03255 2.27212 D29 -0.30941 -0.00011 0.00000 0.03045 0.03041 -0.27900 D30 -2.87398 -0.00005 0.00000 0.04948 0.04870 -2.82528 D31 -3.10183 0.00003 0.00000 0.06526 0.06653 -3.03529 D32 0.61679 0.00009 0.00000 0.08429 0.08482 0.70161 D33 -1.74414 -0.00008 0.00000 -0.00106 -0.00073 -1.74487 D34 1.96521 0.00024 0.00000 -0.00090 -0.00092 1.96429 D35 2.87677 -0.00012 0.00000 -0.02536 -0.02535 2.85142 D36 0.30293 0.00020 0.00000 -0.02520 -0.02554 0.27739 D37 -0.61414 -0.00026 0.00000 -0.06001 -0.06120 -0.67534 D38 3.09520 0.00006 0.00000 -0.05985 -0.06139 3.03382 D39 -2.24120 0.00021 0.00000 -0.00878 -0.00631 -2.24751 D40 1.44900 0.00023 0.00000 0.01110 0.01262 1.46162 D41 1.38222 0.00003 0.00000 0.01576 0.01485 1.39707 D42 -2.29948 -0.00029 0.00000 0.00880 0.00839 -2.29108 D43 -1.53477 0.00012 0.00000 0.06641 0.06655 -1.46822 D44 2.14790 0.00040 0.00000 0.05974 0.05966 2.20756 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.192440 0.001800 NO RMS Displacement 0.057741 0.001200 NO Predicted change in Energy=-2.811484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191502 -0.116999 -0.871563 2 1 0 -1.518560 0.334402 0.048735 3 6 0 -1.209009 -1.503217 -0.999275 4 1 0 -1.814974 -2.094965 -0.335239 5 1 0 -1.086513 -1.930805 -1.977116 6 6 0 -0.407759 0.638895 -1.724631 7 1 0 -0.337360 0.360258 -2.756599 8 1 0 -0.338970 1.696847 -1.565423 9 6 0 1.412417 -1.270575 -1.213648 10 1 0 1.707871 -1.756498 -2.127039 11 6 0 1.458503 0.118275 -1.189661 12 1 0 2.020446 0.617811 -1.960054 13 1 0 1.462321 0.654940 -0.253209 14 6 0 0.610459 -2.000529 -0.334376 15 1 0 0.505904 -1.687072 0.684597 16 1 0 0.545784 -3.066124 -0.474834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075954 0.000000 3 C 1.392199 2.137987 0.000000 4 H 2.142127 2.477320 1.076245 0.000000 5 H 2.126773 3.069511 1.074248 1.803708 0.000000 6 C 1.383240 2.114574 2.399330 3.374115 2.669796 7 H 2.123840 3.043978 2.705642 3.751593 2.533337 8 H 2.120917 2.419338 3.364209 4.250856 3.726683 9 C 2.868476 3.572141 2.640445 3.444890 2.695076 10 H 3.559571 4.417659 3.137545 3.966805 2.803827 11 C 2.679378 3.231601 3.127475 4.042786 3.360940 12 H 3.470067 4.079230 3.981361 4.970877 4.018573 13 H 2.832142 3.013232 3.514293 4.278944 4.019265 14 C 2.661450 3.182985 1.999968 2.427270 2.362873 15 H 2.787104 2.930722 2.410425 2.567666 3.111255 16 H 3.445707 4.012383 2.407699 2.556523 2.492026 6 7 8 9 10 6 C 0.000000 7 H 1.071239 0.000000 8 H 1.072074 1.790356 0.000000 9 C 2.687047 2.846408 3.463625 0.000000 10 H 3.221138 3.009979 4.053463 1.075963 0.000000 11 C 2.010018 2.395616 2.421569 1.389822 2.110838 12 H 2.439682 2.502013 2.624289 2.119628 2.400611 13 H 2.379610 3.097201 2.460107 2.152335 3.063751 14 C 3.152163 3.512669 4.010920 1.396097 2.116011 15 H 3.471208 4.092003 4.150579 2.144428 3.058569 16 H 4.024724 4.210284 4.965689 2.126240 2.407353 11 12 13 14 15 11 C 0.000000 12 H 1.076485 0.000000 13 H 1.079337 1.796163 0.000000 14 C 2.437216 3.389188 2.789941 0.000000 15 H 2.771203 3.821060 2.698005 1.071211 0.000000 16 H 3.388869 4.236967 3.838682 1.076757 1.802125 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 -1.382551 0.266581 -0.283435 2 1 0 -1.781080 0.356575 -1.278801 3 6 0 -0.717566 1.347463 0.289022 4 1 0 -0.862296 2.337174 -0.108254 5 1 0 -0.513093 1.325178 1.343395 6 6 0 -1.189937 -1.004118 0.228013 7 1 0 -1.111162 -1.135932 1.288188 8 1 0 -1.642679 -1.838284 -0.270518 9 6 0 1.387740 -0.245821 0.256089 10 1 0 1.777298 -0.289839 1.258089 11 6 0 0.733745 -1.375512 -0.221082 12 1 0 0.874472 -2.301680 0.309230 13 1 0 0.577999 -1.518075 -1.279565 14 6 0 1.169585 1.021499 -0.287415 15 1 0 1.042546 1.138841 -1.344574 16 1 0 1.631890 1.865490 0.195657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741044 4.0770638 2.4807494 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 232.0398082554 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995020 -0.000695 -0.000391 0.099676 Ang= -11.44 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) = -231.617924898 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.003601486 -0.002417376 -0.000104194 2 1 0.000445067 -0.002669435 0.000861767 3 6 0.001069286 0.000584134 0.004620331 4 1 -0.000946703 0.001102077 -0.000394089 5 1 -0.002637473 0.000367184 -0.000277544 6 6 0.001168104 0.003433045 -0.001345205 7 1 0.002131874 -0.002557772 -0.001725574 8 1 -0.001787350 0.003488341 -0.000123456 9 6 -0.000990991 -0.000799814 0.001379534 10 1 -0.000415110 -0.000215066 -0.000443020 11 6 0.003069605 0.000899632 0.003290202 12 1 0.001067300 -0.000050441 0.000449783 13 1 -0.001608898 -0.004390422 -0.001684846 14 6 0.001352454 0.001354656 -0.008124595 15 1 -0.001044364 0.002096134 0.001347336 16 1 0.002728685 -0.000224877 0.002273570 ------------------------------------------------------------------- Cartesian Forces: Max 0.008124595 RMS 0.002255750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004488886 RMS 0.001432731 Search for a saddle point. Step number 27 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 17 18 19 20 21 22 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07642 0.00420 0.01043 0.01603 0.01690 Eigenvalues --- 0.01888 0.01982 0.02044 0.02267 0.02379 Eigenvalues --- 0.02830 0.03354 0.03913 0.04867 0.06452 Eigenvalues --- 0.06898 0.07704 0.08713 0.09288 0.10253 Eigenvalues --- 0.10838 0.11137 0.11689 0.11749 0.12844 Eigenvalues --- 0.15121 0.16080 0.17957 0.25844 0.32306 Eigenvalues --- 0.35507 0.36404 0.36878 0.37294 0.39135 Eigenvalues --- 0.39306 0.39689 0.40238 0.40338 0.42979 Eigenvalues --- 0.48818 0.52384 Eigenvectors required to have negative eigenvalues: D39 D16 D28 D6 R11 1 0.24396 0.24066 -0.24003 -0.23676 0.20017 D44 R2 A10 R13 R3 1 0.19427 0.18187 -0.17588 -0.17457 -0.16919 RFO step: Lambda0=5.539201283D-06 Lambda=-2.47621514D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04440942 RMS(Int)= 0.00139728 Iteration 2 RMS(Cart)= 0.00171331 RMS(Int)= 0.00033930 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00033930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 -0.00052 0.00000 -0.00019 -0.00019 2.03307 R2 2.63087 -0.00226 0.00000 -0.00425 -0.00406 2.62682 R3 2.61394 0.00449 0.00000 0.01347 0.01359 2.62754 R4 5.26686 -0.00118 0.00000 -0.02335 -0.02342 5.24344 R5 2.03381 -0.00032 0.00000 -0.00054 -0.00054 2.03327 R6 2.03003 0.00093 0.00000 -0.00113 -0.00130 2.02873 R7 4.70925 0.00078 0.00000 0.05080 0.05136 4.76061 R8 2.02435 0.00276 0.00000 0.00640 0.00652 2.03087 R9 2.02593 0.00185 0.00000 0.00740 0.00744 2.03337 R10 5.37893 0.00035 0.00000 -0.09222 -0.09285 5.28608 R11 4.64893 0.00247 0.00000 0.12167 0.12186 4.77079 R12 2.03328 0.00036 0.00000 -0.00006 -0.00006 2.03322 R13 2.62638 -0.00175 0.00000 -0.00327 -0.00331 2.62307 R14 2.63824 -0.00295 0.00000 -0.01487 -0.01499 2.62325 R15 2.03426 0.00021 0.00000 -0.00073 -0.00073 2.03353 R16 2.03965 -0.00371 0.00000 -0.01102 -0.01099 2.02866 R17 2.02430 0.00313 0.00000 0.00605 0.00608 2.03038 R18 2.03478 -0.00029 0.00000 -0.00253 -0.00270 2.03207 A1 2.08561 -0.00246 0.00000 -0.02391 -0.02413 2.06148 A2 2.06062 0.00081 0.00000 -0.00222 -0.00219 2.05843 A3 1.51466 -0.00045 0.00000 0.00164 0.00162 1.51629 A4 2.08825 0.00123 0.00000 0.02214 0.02219 2.11045 A5 1.04484 -0.00006 0.00000 -0.00187 -0.00196 1.04288 A6 1.88295 -0.00161 0.00000 -0.01790 -0.01751 1.86544 A7 2.09202 -0.00055 0.00000 -0.01367 -0.01392 2.07810 A8 2.06962 -0.00046 0.00000 0.01132 0.01191 2.08153 A9 1.98994 0.00042 0.00000 -0.00452 -0.00473 1.98521 A10 1.27374 0.00114 0.00000 0.01345 0.01316 1.28690 A11 2.08197 0.00089 0.00000 0.00253 0.00281 2.08478 A12 2.07606 -0.00159 0.00000 -0.00508 -0.00480 2.07126 A13 1.97744 0.00136 0.00000 0.01049 0.00999 1.98743 A14 1.23155 0.00076 0.00000 0.03996 0.03972 1.27128 A15 1.27474 -0.00216 0.00000 -0.04231 -0.04319 1.23156 A16 1.53818 0.00018 0.00000 -0.01519 -0.01529 1.52289 A17 0.99702 0.00046 0.00000 0.03097 0.03092 1.02794 A18 1.86277 0.00012 0.00000 0.00309 0.00358 1.86636 A19 2.04524 0.00084 0.00000 0.01515 0.01551 2.06075 A20 2.04458 0.00066 0.00000 0.01738 0.01750 2.06207 A21 2.13018 -0.00118 0.00000 -0.02413 -0.02500 2.10518 A22 2.05859 0.00032 0.00000 0.01451 0.01477 2.07336 A23 2.10826 -0.00137 0.00000 -0.02793 -0.02771 2.08055 A24 1.96962 0.00099 0.00000 0.01549 0.01532 1.98495 A25 1.31316 0.00137 0.00000 -0.02461 -0.02482 1.28834 A26 2.09690 -0.00144 0.00000 -0.02471 -0.02489 2.07201 A27 2.05984 0.00086 0.00000 0.01549 0.01548 2.07532 A28 1.99085 -0.00010 0.00000 0.00203 0.00221 1.99305 A29 1.25894 0.00084 0.00000 0.02119 0.02124 1.28018 A30 1.23144 -0.00061 0.00000 -0.00700 -0.00708 1.22436 D1 0.33282 0.00004 0.00000 -0.01617 -0.01599 0.31683 D2 2.91435 -0.00096 0.00000 -0.03087 -0.03036 2.88398 D3 3.13798 -0.00123 0.00000 -0.02994 -0.03005 3.10793 D4 -0.56368 -0.00223 0.00000 -0.04464 -0.04442 -0.60810 D5 1.48892 0.00151 0.00000 0.00568 0.00562 1.49453 D6 -2.21275 0.00051 0.00000 -0.00901 -0.00875 -2.22150 D7 -2.79146 -0.00235 0.00000 -0.06331 -0.06301 -2.85446 D8 -0.24420 -0.00071 0.00000 -0.04541 -0.04499 -0.28919 D9 0.68180 -0.00047 0.00000 -0.04550 -0.04477 0.63703 D10 -3.05412 0.00116 0.00000 -0.02760 -0.02676 -3.08088 D11 1.81549 -0.00120 0.00000 -0.05421 -0.05422 1.76128 D12 -1.92043 0.00043 0.00000 -0.03631 -0.03620 -1.95663 D13 3.08680 -0.00100 0.00000 0.00031 0.00029 3.08709 D14 0.86895 0.00172 0.00000 0.03082 0.03092 0.89987 D15 -1.12835 -0.00048 0.00000 -0.00348 -0.00335 -1.13169 D16 2.25406 -0.00088 0.00000 -0.01948 -0.01958 2.23448 D17 -1.41617 -0.00211 0.00000 -0.03658 -0.03645 -1.45262 D18 -0.83791 -0.00022 0.00000 0.02599 0.02602 -0.81189 D19 -1.40431 0.00060 0.00000 0.01543 0.01607 -1.38823 D20 2.30001 0.00000 0.00000 0.00336 0.00352 2.30353 D21 1.56564 -0.00111 0.00000 -0.02633 -0.02649 1.53916 D22 -2.13660 0.00035 0.00000 -0.01166 -0.01142 -2.14802 D23 -3.13043 0.00027 0.00000 0.01923 0.01956 -3.11088 D24 -0.95880 0.00098 0.00000 0.03599 0.03641 -0.92239 D25 1.09622 -0.00050 0.00000 0.00548 0.00567 1.10188 D26 0.72211 0.00137 0.00000 0.06457 0.06432 0.78643 D27 -1.46478 -0.00052 0.00000 -0.01684 -0.01684 -1.48162 D28 2.27212 -0.00075 0.00000 -0.02616 -0.02647 2.24565 D29 -0.27900 -0.00064 0.00000 -0.02721 -0.02720 -0.30621 D30 -2.82528 -0.00088 0.00000 -0.03652 -0.03684 -2.86212 D31 -3.03529 -0.00173 0.00000 -0.05600 -0.05537 -3.09066 D32 0.70161 -0.00197 0.00000 -0.06532 -0.06500 0.63661 D33 -1.74487 -0.00019 0.00000 0.00520 0.00532 -1.73954 D34 1.96429 0.00113 0.00000 0.01800 0.01798 1.98227 D35 2.85142 -0.00070 0.00000 0.01512 0.01510 2.86652 D36 0.27739 0.00061 0.00000 0.02793 0.02776 0.30515 D37 -0.67534 0.00043 0.00000 0.04345 0.04286 -0.63247 D38 3.03382 0.00174 0.00000 0.05625 0.05552 3.08934 D39 -2.24751 -0.00043 0.00000 0.00399 0.00510 -2.24241 D40 1.46162 -0.00049 0.00000 -0.00553 -0.00484 1.45678 D41 1.39707 0.00142 0.00000 -0.00307 -0.00328 1.39379 D42 -2.29108 0.00047 0.00000 -0.01083 -0.01075 -2.30184 D43 -1.46822 -0.00407 0.00000 -0.06386 -0.06399 -1.53222 D44 2.20756 -0.00238 0.00000 -0.04295 -0.04303 2.16453 Item Value Threshold Converged? Maximum Force 0.004489 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.148065 0.001800 NO RMS Displacement 0.044896 0.001200 NO Predicted change in Energy=-1.344056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195126 -0.114643 -0.885234 2 1 0 -1.506106 0.343147 0.037364 3 6 0 -1.236485 -1.501175 -0.975021 4 1 0 -1.834132 -2.053008 -0.270756 5 1 0 -1.164866 -1.966954 -1.939620 6 6 0 -0.404465 0.634032 -1.749899 7 1 0 -0.298927 0.322308 -2.772957 8 1 0 -0.355392 1.700074 -1.612242 9 6 0 1.421616 -1.267347 -1.244081 10 1 0 1.728522 -1.730596 -2.165407 11 6 0 1.463998 0.117738 -1.163571 12 1 0 2.052392 0.660961 -1.882384 13 1 0 1.417148 0.588113 -0.199724 14 6 0 0.627358 -2.002122 -0.374449 15 1 0 0.526069 -1.666089 0.641043 16 1 0 0.577452 -3.069795 -0.492396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.390052 2.121118 0.000000 4 H 2.131471 2.438052 1.075960 0.000000 5 H 2.131597 3.059654 1.073560 1.800120 0.000000 6 C 1.390434 2.119561 2.419050 3.384080 2.716493 7 H 2.134853 3.058696 2.727027 3.776240 2.585541 8 H 2.127650 2.426230 3.380883 4.251104 3.769552 9 C 2.881811 3.578735 2.681897 3.487767 2.768233 10 H 3.577411 4.428931 3.203268 4.047982 2.911793 11 C 2.683731 3.211630 3.154209 4.048076 3.443707 12 H 3.484572 4.055780 4.039165 5.006800 4.154511 13 H 2.790656 2.943065 3.465253 4.189437 4.027704 14 C 2.673000 3.197115 2.021274 2.464199 2.379720 15 H 2.774711 2.920821 2.396968 2.559616 3.099936 16 H 3.468325 4.033613 2.446194 2.626541 2.519204 6 7 8 9 10 6 C 0.000000 7 H 1.074690 0.000000 8 H 1.076013 1.802412 0.000000 9 C 2.684337 2.797272 3.478346 0.000000 10 H 3.211503 2.948573 4.051937 1.075933 0.000000 11 C 2.025215 2.395804 2.452606 1.388070 2.118959 12 H 2.460575 2.537028 2.636316 2.126894 2.429925 13 H 2.392368 3.104367 2.524592 2.129186 3.055695 14 C 3.147354 3.466096 4.025443 1.388165 2.119864 15 H 3.445731 4.036055 4.145519 2.124781 3.053886 16 H 4.032842 4.180354 4.987576 2.127549 2.432568 11 12 13 14 15 11 C 0.000000 12 H 1.076100 0.000000 13 H 1.073521 1.800052 0.000000 14 C 2.411739 3.375885 2.713598 0.000000 15 H 2.705251 3.756662 2.565607 1.074431 0.000000 16 H 3.375916 4.245711 3.764444 1.075327 1.804914 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 -1.412672 -0.051593 -0.273939 2 1 0 -1.809973 -0.065391 -1.273653 3 6 0 -1.024419 1.171775 0.259797 4 1 0 -1.389257 2.078130 -0.190873 5 1 0 -0.853706 1.252808 1.316595 6 6 0 -0.932867 -1.245533 0.252940 7 1 0 -0.780449 -1.331692 1.313272 8 1 0 -1.211975 -2.169151 -0.223327 9 6 0 1.414504 0.056416 0.274009 10 1 0 1.809692 0.076763 1.274532 11 6 0 1.027266 -1.168986 -0.250560 12 1 0 1.385364 -2.069519 0.217199 13 1 0 0.878605 -1.262004 -1.309661 14 6 0 0.927177 1.240649 -0.261815 15 1 0 0.770897 1.301306 -1.323087 16 1 0 1.206864 2.172386 0.196409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843608 4.0264094 2.4648114 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 231.6150711357 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993740 0.000938 0.000062 -0.111711 Ang= 12.83 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) = -231.619219751 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.000286565 0.000197986 -0.001469509 2 1 0.000048165 -0.000272689 0.000169065 3 6 0.001660125 0.001155621 -0.000090529 4 1 0.000326621 0.000122149 0.000313587 5 1 -0.000948762 0.000654912 -0.000854296 6 6 0.000240633 -0.000679918 0.001165920 7 1 -0.000204246 -0.000533509 0.000698996 8 1 -0.000605774 0.000146006 -0.000674002 9 6 -0.000547468 -0.000104407 -0.001425375 10 1 -0.000202297 0.000013846 -0.000111422 11 6 0.000559042 0.000805422 -0.000516304 12 1 0.000038514 0.000200518 0.000158122 13 1 -0.000322451 -0.000154836 0.000644984 14 6 -0.000544515 -0.000384197 0.001145716 15 1 -0.000437409 -0.000591659 -0.000049625 16 1 0.000653257 -0.000575244 0.000894673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660125 RMS 0.000651834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627514 RMS 0.000390330 Search for a saddle point. Step number 28 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 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07268 0.00487 0.01036 0.01563 0.01666 Eigenvalues --- 0.01884 0.01985 0.02120 0.02362 0.02450 Eigenvalues --- 0.02733 0.03286 0.04114 0.05473 0.06379 Eigenvalues --- 0.06770 0.07597 0.08875 0.09334 0.10568 Eigenvalues --- 0.10907 0.11240 0.11645 0.11885 0.12847 Eigenvalues --- 0.15223 0.16088 0.18118 0.26071 0.32508 Eigenvalues --- 0.35582 0.36548 0.36900 0.37270 0.39139 Eigenvalues --- 0.39301 0.39730 0.40240 0.40347 0.43029 Eigenvalues --- 0.49139 0.52453 Eigenvectors required to have negative eigenvalues: D39 D28 D6 D16 D44 1 0.24948 -0.24391 -0.22689 0.22119 0.18444 R2 R11 D22 R13 A25 1 0.18347 0.18126 0.18010 -0.17746 0.16631 RFO step: Lambda0=1.821682097D-06 Lambda=-4.84011233D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02575362 RMS(Int)= 0.00061483 Iteration 2 RMS(Cart)= 0.00072101 RMS(Int)= 0.00023733 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00023733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00002 0.00000 -0.00012 -0.00012 2.03295 R2 2.62682 -0.00134 0.00000 -0.00254 -0.00262 2.62420 R3 2.62754 -0.00163 0.00000 -0.01105 -0.01071 2.61683 R4 5.24344 0.00012 0.00000 -0.00363 -0.00349 5.23995 R5 2.03327 -0.00004 0.00000 -0.00047 -0.00047 2.03280 R6 2.02873 0.00009 0.00000 0.00305 0.00298 2.03172 R7 4.76061 0.00066 0.00000 0.07048 0.07044 4.83104 R8 2.03087 -0.00026 0.00000 -0.00106 -0.00094 2.02993 R9 2.03337 0.00001 0.00000 -0.00111 -0.00101 2.03236 R10 5.28608 -0.00063 0.00000 -0.09368 -0.09375 5.19233 R11 4.77079 0.00015 0.00000 0.11897 0.11897 4.88976 R12 2.03322 0.00003 0.00000 -0.00047 -0.00047 2.03275 R13 2.62307 0.00091 0.00000 0.00354 0.00344 2.62651 R14 2.62325 0.00090 0.00000 0.00802 0.00768 2.63093 R15 2.03353 0.00002 0.00000 -0.00058 -0.00058 2.03295 R16 2.02866 0.00038 0.00000 0.00317 0.00323 2.03189 R17 2.03038 -0.00039 0.00000 -0.00290 -0.00303 2.02735 R18 2.03207 -0.00010 0.00000 0.00246 0.00254 2.03461 A1 2.06148 -0.00019 0.00000 0.00238 0.00227 2.06375 A2 2.05843 0.00022 0.00000 0.01343 0.01337 2.07180 A3 1.51629 -0.00022 0.00000 0.00050 0.00047 1.51675 A4 2.11045 -0.00004 0.00000 -0.01783 -0.01765 2.09280 A5 1.04288 -0.00048 0.00000 -0.01596 -0.01605 1.02683 A6 1.86544 0.00063 0.00000 0.00773 0.00784 1.87328 A7 2.07810 -0.00031 0.00000 -0.00045 -0.00046 2.07764 A8 2.08153 -0.00024 0.00000 -0.01910 -0.01927 2.06226 A9 1.98521 0.00035 0.00000 0.00826 0.00818 1.99338 A10 1.28690 -0.00026 0.00000 -0.02036 -0.02059 1.26631 A11 2.08478 -0.00029 0.00000 -0.02551 -0.02539 2.05939 A12 2.07126 0.00014 0.00000 0.01690 0.01684 2.08810 A13 1.98743 -0.00001 0.00000 -0.00437 -0.00463 1.98279 A14 1.27128 0.00011 0.00000 0.02591 0.02578 1.29706 A15 1.23156 -0.00016 0.00000 -0.04528 -0.04572 1.18584 A16 1.52289 0.00004 0.00000 -0.02173 -0.02160 1.50129 A17 1.02794 0.00004 0.00000 0.02913 0.02884 1.05678 A18 1.86636 -0.00005 0.00000 0.00265 0.00265 1.86901 A19 2.06075 0.00014 0.00000 0.00513 0.00549 2.06624 A20 2.06207 -0.00001 0.00000 0.00297 0.00312 2.06520 A21 2.10518 -0.00013 0.00000 -0.00470 -0.00536 2.09982 A22 2.07336 0.00035 0.00000 0.01117 0.01144 2.08480 A23 2.08055 -0.00024 0.00000 -0.01270 -0.01283 2.06772 A24 1.98495 -0.00005 0.00000 0.00466 0.00467 1.98961 A25 1.28834 -0.00036 0.00000 -0.03649 -0.03675 1.25159 A26 2.07201 0.00046 0.00000 0.01378 0.01350 2.08551 A27 2.07532 0.00004 0.00000 0.00763 0.00796 2.08328 A28 1.99305 -0.00039 0.00000 -0.01308 -0.01321 1.97985 A29 1.28018 -0.00014 0.00000 0.01066 0.01037 1.29055 A30 1.22436 -0.00060 0.00000 -0.02076 -0.02071 1.20365 D1 0.31683 0.00011 0.00000 0.00036 0.00037 0.31720 D2 2.88398 -0.00017 0.00000 -0.01832 -0.01820 2.86579 D3 3.10793 0.00013 0.00000 -0.00329 -0.00317 3.10476 D4 -0.60810 -0.00015 0.00000 -0.02197 -0.02173 -0.62983 D5 1.49453 -0.00043 0.00000 -0.01406 -0.01432 1.48022 D6 -2.22150 -0.00071 0.00000 -0.03274 -0.03288 -2.25438 D7 -2.85446 0.00006 0.00000 -0.03228 -0.03220 -2.88666 D8 -0.28919 -0.00025 0.00000 -0.05791 -0.05782 -0.34701 D9 0.63703 0.00012 0.00000 -0.02651 -0.02645 0.61058 D10 -3.08088 -0.00018 0.00000 -0.05213 -0.05207 -3.13295 D11 1.76128 -0.00011 0.00000 -0.04200 -0.04212 1.71916 D12 -1.95663 -0.00042 0.00000 -0.06763 -0.06774 -2.02438 D13 3.08709 -0.00002 0.00000 0.01849 0.01849 3.10558 D14 0.89987 -0.00018 0.00000 0.00822 0.00807 0.90795 D15 -1.13169 0.00021 0.00000 0.03354 0.03354 -1.09816 D16 2.23448 0.00100 0.00000 0.02463 0.02451 2.25899 D17 -1.45262 0.00054 0.00000 0.00476 0.00465 -1.44797 D18 -0.81189 0.00017 0.00000 0.00073 0.00102 -0.81087 D19 -1.38823 0.00007 0.00000 0.00627 0.00598 -1.38225 D20 2.30353 0.00030 0.00000 0.02360 0.02280 2.32633 D21 1.53916 -0.00004 0.00000 -0.00199 -0.00169 1.53747 D22 -2.14802 -0.00043 0.00000 -0.03350 -0.03327 -2.18129 D23 -3.11088 0.00015 0.00000 0.03722 0.03755 -3.07333 D24 -0.92239 0.00028 0.00000 0.04634 0.04672 -0.87567 D25 1.10188 0.00015 0.00000 0.04076 0.04083 1.14271 D26 0.78643 0.00032 0.00000 0.04853 0.04803 0.83447 D27 -1.48162 -0.00007 0.00000 -0.00276 -0.00268 -1.48430 D28 2.24565 -0.00017 0.00000 -0.01008 -0.01022 2.23543 D29 -0.30621 -0.00010 0.00000 -0.01422 -0.01423 -0.32043 D30 -2.86212 -0.00020 0.00000 -0.02154 -0.02177 -2.88389 D31 -3.09066 -0.00011 0.00000 -0.02550 -0.02521 -3.11588 D32 0.63661 -0.00021 0.00000 -0.03283 -0.03276 0.60385 D33 -1.73954 0.00017 0.00000 0.00261 0.00297 -1.73657 D34 1.98227 0.00011 0.00000 -0.00848 -0.00836 1.97391 D35 2.86652 0.00015 0.00000 0.02590 0.02605 2.89257 D36 0.30515 0.00009 0.00000 0.01480 0.01472 0.31987 D37 -0.63247 0.00019 0.00000 0.03762 0.03750 -0.59497 D38 3.08934 0.00013 0.00000 0.02653 0.02617 3.11551 D39 -2.24241 0.00009 0.00000 -0.00145 -0.00071 -2.24312 D40 1.45678 -0.00014 0.00000 -0.01089 -0.01044 1.44634 D41 1.39379 -0.00055 0.00000 -0.02646 -0.02693 1.36685 D42 -2.30184 -0.00037 0.00000 -0.00974 -0.01008 -2.31191 D43 -1.53222 0.00070 0.00000 0.00541 0.00539 -1.52682 D44 2.16453 0.00037 0.00000 -0.01342 -0.01334 2.15119 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.122386 0.001800 NO RMS Displacement 0.026026 0.001200 NO Predicted change in Energy=-2.576899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185200 -0.102260 -0.878999 2 1 0 -1.487929 0.355781 0.046139 3 6 0 -1.221804 -1.487504 -0.969307 4 1 0 -1.810079 -2.041704 -0.259413 5 1 0 -1.174167 -1.933701 -1.946325 6 6 0 -0.399258 0.626313 -1.755955 7 1 0 -0.300804 0.266105 -2.763150 8 1 0 -0.367923 1.698430 -1.677006 9 6 0 1.413250 -1.263884 -1.256234 10 1 0 1.709765 -1.714264 -2.187007 11 6 0 1.458956 0.121040 -1.148147 12 1 0 2.048983 0.686963 -1.847379 13 1 0 1.400358 0.560962 -0.168780 14 6 0 0.631250 -2.011623 -0.380072 15 1 0 0.515609 -1.684507 0.635103 16 1 0 0.588048 -3.081502 -0.492802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075791 0.000000 3 C 1.388668 2.121239 0.000000 4 H 2.129743 2.438253 1.075711 0.000000 5 H 2.119784 3.051244 1.075140 1.806024 0.000000 6 C 1.384764 2.122718 2.400754 3.368734 2.681492 7 H 2.113734 3.051133 2.672314 3.724593 2.503820 8 H 2.132426 2.454862 3.373445 4.251822 3.730274 9 C 2.871170 3.568800 2.660046 3.462442 2.760364 10 H 3.562339 4.415572 3.182501 4.026430 2.902266 11 C 2.667182 3.188346 3.131433 4.019191 3.434005 12 H 3.467069 4.025523 4.024595 4.985942 4.155282 13 H 2.762134 2.903531 3.422396 4.133883 4.001399 14 C 2.682179 3.205804 2.013879 2.444493 2.391391 15 H 2.772861 2.919558 2.373087 2.517254 3.095353 16 H 3.488473 4.051550 2.458343 2.624245 2.556478 6 7 8 9 10 6 C 0.000000 7 H 1.074191 0.000000 8 H 1.075477 1.798824 0.000000 9 C 2.666036 2.747662 3.482087 0.000000 10 H 3.179950 2.880311 4.027824 1.075686 0.000000 11 C 2.019328 2.392913 2.470898 1.389888 2.123788 12 H 2.450698 2.556806 2.625553 2.135278 2.448735 13 H 2.400419 3.116353 2.587547 2.124332 3.057061 14 C 3.148603 3.425760 4.055228 1.392228 2.125237 15 H 3.448771 4.002442 4.191747 2.135378 3.064506 16 H 4.039581 4.141378 5.016370 2.137176 2.449065 11 12 13 14 15 11 C 0.000000 12 H 1.075791 0.000000 13 H 1.075232 1.803964 0.000000 14 C 2.413149 3.383093 2.693393 0.000000 15 H 2.707376 3.760030 2.543844 1.072826 0.000000 16 H 3.382933 4.262691 3.745982 1.076669 1.796945 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 -1.404520 0.124436 -0.282078 2 1 0 -1.793440 0.161592 -1.284419 3 6 0 -0.854757 1.282033 0.252832 4 1 0 -1.087750 2.228941 -0.201298 5 1 0 -0.705044 1.328083 1.316501 6 6 0 -1.082090 -1.107919 0.260979 7 1 0 -0.925840 -1.165977 1.322158 8 1 0 -1.504105 -2.002262 -0.161758 9 6 0 1.398523 -0.131320 0.284628 10 1 0 1.778100 -0.174067 1.290209 11 6 0 0.858609 -1.286909 -0.267544 12 1 0 1.089094 -2.241087 0.172621 13 1 0 0.701901 -1.322196 -1.330711 14 6 0 1.087744 1.115285 -0.251741 15 1 0 0.930800 1.211233 -1.308680 16 1 0 1.495235 2.002103 0.202925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026863 4.0504921 2.4853183 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 232.0893630400 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997850 -0.001049 0.000430 0.065528 Ang= -7.52 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) = -231.619047674 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.001999164 -0.000933451 0.003428620 2 1 0.000008628 0.000514138 -0.000208904 3 6 -0.001320584 -0.001885466 -0.000840455 4 1 -0.000604359 -0.000324000 -0.000509053 5 1 -0.000393416 -0.000985679 0.001106664 6 6 -0.000371380 0.001521250 -0.003245940 7 1 0.000818992 0.000724099 -0.000531163 8 1 0.001001574 0.000187283 0.001331833 9 6 0.001837195 -0.000147276 0.003704490 10 1 0.000161475 -0.000189180 0.000255008 11 6 -0.000398061 -0.001339890 0.000107864 12 1 0.000266443 -0.000501114 -0.000091196 13 1 0.000063399 0.000337815 -0.001041585 14 6 -0.001253388 0.001428311 -0.003418576 15 1 0.002151084 0.000937019 0.000959293 16 1 0.000031560 0.000656140 -0.001006901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704490 RMS 0.001347908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004011339 RMS 0.000841950 Search for a saddle point. Step number 29 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08207 0.00781 0.01190 0.01559 0.01676 Eigenvalues --- 0.01893 0.01997 0.02090 0.02366 0.02502 Eigenvalues --- 0.02704 0.03379 0.04028 0.06266 0.06556 Eigenvalues --- 0.06729 0.07594 0.09162 0.09553 0.10595 Eigenvalues --- 0.10878 0.11453 0.11895 0.12168 0.13243 Eigenvalues --- 0.15306 0.16085 0.18386 0.26184 0.32529 Eigenvalues --- 0.35808 0.36724 0.36879 0.37241 0.39142 Eigenvalues --- 0.39309 0.39740 0.40241 0.40352 0.43081 Eigenvalues --- 0.50328 0.52642 Eigenvectors required to have negative eigenvalues: D39 D28 D16 D6 D44 1 0.23917 -0.22517 0.21677 -0.21393 0.19279 D22 R2 R3 R11 R13 1 0.18621 0.17247 -0.17238 0.17189 -0.16916 RFO step: Lambda0=3.940296992D-07 Lambda=-5.31744988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01467042 RMS(Int)= 0.00019293 Iteration 2 RMS(Cart)= 0.00021336 RMS(Int)= 0.00008113 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00004 0.00000 0.00007 0.00007 2.03302 R2 2.62420 0.00252 0.00000 0.00112 0.00109 2.62529 R3 2.61683 0.00401 0.00000 0.00851 0.00863 2.62546 R4 5.23995 0.00001 0.00000 0.00361 0.00366 5.24361 R5 2.03280 0.00016 0.00000 0.00044 0.00044 2.03324 R6 2.03172 -0.00037 0.00000 -0.00191 -0.00194 2.02978 R7 4.83104 -0.00014 0.00000 -0.03203 -0.03205 4.79899 R8 2.02993 0.00001 0.00000 0.00042 0.00045 2.03038 R9 2.03236 0.00038 0.00000 0.00097 0.00101 2.03337 R10 5.19233 0.00122 0.00000 0.05354 0.05352 5.24585 R11 4.88976 -0.00014 0.00000 -0.06581 -0.06582 4.82394 R12 2.03275 -0.00010 0.00000 0.00031 0.00031 2.03306 R13 2.62651 -0.00164 0.00000 -0.00122 -0.00126 2.62525 R14 2.63093 -0.00210 0.00000 -0.00577 -0.00589 2.62504 R15 2.03295 -0.00006 0.00000 0.00031 0.00031 2.03326 R16 2.03189 -0.00051 0.00000 -0.00176 -0.00173 2.03016 R17 2.02735 0.00100 0.00000 0.00200 0.00196 2.02930 R18 2.03461 0.00018 0.00000 -0.00159 -0.00156 2.03305 A1 2.06375 0.00064 0.00000 -0.00017 -0.00021 2.06353 A2 2.07180 -0.00048 0.00000 -0.00864 -0.00866 2.06314 A3 1.51675 0.00026 0.00000 -0.00005 -0.00006 1.51669 A4 2.09280 -0.00019 0.00000 0.00995 0.01002 2.10282 A5 1.02683 0.00129 0.00000 0.01108 0.01105 1.03788 A6 1.87328 -0.00146 0.00000 -0.00622 -0.00619 1.86709 A7 2.07764 0.00050 0.00000 -0.00011 -0.00010 2.07754 A8 2.06226 0.00084 0.00000 0.01317 0.01311 2.07537 A9 1.99338 -0.00107 0.00000 -0.00665 -0.00667 1.98671 A10 1.26631 0.00011 0.00000 0.01110 0.01100 1.27731 A11 2.05939 0.00050 0.00000 0.01428 0.01431 2.07370 A12 2.08810 -0.00027 0.00000 -0.01030 -0.01032 2.07778 A13 1.98279 0.00020 0.00000 0.00361 0.00354 1.98633 A14 1.29706 -0.00002 0.00000 -0.01356 -0.01360 1.28346 A15 1.18584 0.00036 0.00000 0.02527 0.02514 1.21097 A16 1.50129 0.00003 0.00000 0.01161 0.01164 1.51293 A17 1.05678 -0.00006 0.00000 -0.01678 -0.01686 1.03992 A18 1.86901 -0.00011 0.00000 -0.00326 -0.00326 1.86575 A19 2.06624 -0.00028 0.00000 -0.00404 -0.00391 2.06233 A20 2.06520 -0.00017 0.00000 -0.00168 -0.00162 2.06358 A21 2.09982 0.00041 0.00000 0.00301 0.00275 2.10258 A22 2.08480 -0.00067 0.00000 -0.00759 -0.00750 2.07729 A23 2.06772 0.00041 0.00000 0.00678 0.00672 2.07444 A24 1.98961 0.00019 0.00000 -0.00286 -0.00286 1.98675 A25 1.25159 0.00093 0.00000 0.02050 0.02044 1.27203 A26 2.08551 -0.00109 0.00000 -0.01062 -0.01075 2.07477 A27 2.08328 -0.00029 0.00000 -0.00457 -0.00446 2.07881 A28 1.97985 0.00085 0.00000 0.00818 0.00811 1.98796 A29 1.29055 0.00006 0.00000 -0.00619 -0.00632 1.28423 A30 1.20365 0.00132 0.00000 0.01245 0.01247 1.21612 D1 0.31720 -0.00028 0.00000 -0.00159 -0.00158 0.31561 D2 2.86579 -0.00016 0.00000 0.00769 0.00774 2.87353 D3 3.10476 -0.00046 0.00000 0.00016 0.00021 3.10496 D4 -0.62983 -0.00035 0.00000 0.00944 0.00953 -0.62030 D5 1.48022 0.00062 0.00000 0.00788 0.00778 1.48800 D6 -2.25438 0.00073 0.00000 0.01715 0.01710 -2.23727 D7 -2.88666 -0.00059 0.00000 0.01512 0.01516 -2.87150 D8 -0.34701 0.00024 0.00000 0.02993 0.02996 -0.31704 D9 0.61058 -0.00063 0.00000 0.01164 0.01167 0.62226 D10 -3.13295 0.00020 0.00000 0.02645 0.02648 -3.10647 D11 1.71916 0.00014 0.00000 0.02203 0.02198 1.74114 D12 -2.02438 0.00097 0.00000 0.03684 0.03678 -1.98760 D13 3.10558 -0.00001 0.00000 -0.01003 -0.01003 3.09555 D14 0.90795 0.00002 0.00000 -0.00426 -0.00432 0.90363 D15 -1.09816 -0.00060 0.00000 -0.01985 -0.01983 -1.11799 D16 2.25899 -0.00180 0.00000 -0.01546 -0.01550 2.24348 D17 -1.44797 -0.00121 0.00000 -0.00486 -0.00491 -1.45287 D18 -0.81087 0.00002 0.00000 0.00195 0.00207 -0.80881 D19 -1.38225 -0.00004 0.00000 -0.00331 -0.00338 -1.38563 D20 2.32633 -0.00066 0.00000 -0.01230 -0.01255 2.31379 D21 1.53747 0.00006 0.00000 0.00025 0.00037 1.53783 D22 -2.18129 0.00096 0.00000 0.01821 0.01829 -2.16300 D23 -3.07333 -0.00042 0.00000 -0.01974 -0.01965 -3.09298 D24 -0.87567 -0.00076 0.00000 -0.02516 -0.02503 -0.90070 D25 1.14271 -0.00024 0.00000 -0.02131 -0.02129 1.12143 D26 0.83447 -0.00053 0.00000 -0.02659 -0.02671 0.80776 D27 -1.48430 -0.00023 0.00000 -0.00114 -0.00111 -1.48541 D28 2.23543 -0.00016 0.00000 0.00655 0.00652 2.24195 D29 -0.32043 0.00000 0.00000 0.00478 0.00478 -0.31565 D30 -2.88389 0.00007 0.00000 0.01247 0.01241 -2.87148 D31 -3.11588 0.00017 0.00000 0.01386 0.01395 -3.10192 D32 0.60385 0.00024 0.00000 0.02155 0.02158 0.62543 D33 -1.73657 -0.00080 0.00000 -0.00575 -0.00562 -1.74219 D34 1.97391 -0.00004 0.00000 0.00521 0.00523 1.97915 D35 2.89257 -0.00071 0.00000 -0.01712 -0.01704 2.87553 D36 0.31987 0.00005 0.00000 -0.00616 -0.00619 0.31368 D37 -0.59497 -0.00090 0.00000 -0.02665 -0.02667 -0.62163 D38 3.11551 -0.00013 0.00000 -0.01569 -0.01582 3.09970 D39 -2.24312 0.00011 0.00000 -0.00176 -0.00152 -2.24464 D40 1.44634 0.00046 0.00000 0.00728 0.00743 1.45378 D41 1.36685 0.00167 0.00000 0.01865 0.01849 1.38534 D42 -2.31191 0.00064 0.00000 0.00480 0.00468 -2.30723 D43 -1.52682 -0.00181 0.00000 -0.00857 -0.00860 -1.53542 D44 2.15119 -0.00052 0.00000 0.00730 0.00734 2.15853 Item Value Threshold Converged? Maximum Force 0.004011 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.066676 0.001800 NO RMS Displacement 0.014601 0.001200 NO Predicted change in Energy=-2.715892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191605 -0.109595 -0.882107 2 1 0 -1.497010 0.349371 0.041737 3 6 0 -1.233148 -1.495259 -0.972722 4 1 0 -1.825908 -2.047343 -0.264557 5 1 0 -1.176222 -1.954173 -1.942194 6 6 0 -0.401866 0.630299 -1.753378 7 1 0 -0.298488 0.296072 -2.769255 8 1 0 -0.361514 1.699741 -1.641723 9 6 0 1.420125 -1.265834 -1.248432 10 1 0 1.723737 -1.722451 -2.174052 11 6 0 1.461633 0.119702 -1.156216 12 1 0 2.052781 0.672531 -1.865162 13 1 0 1.408697 0.576534 -0.185310 14 6 0 0.629711 -2.006293 -0.378607 15 1 0 0.524518 -1.673766 0.637040 16 1 0 0.583615 -3.074892 -0.494396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.389244 2.121652 0.000000 4 H 2.130392 2.438489 1.075946 0.000000 5 H 2.127555 3.056993 1.074114 1.801455 0.000000 6 C 1.389333 2.121485 2.412146 3.378498 2.704584 7 H 2.126865 3.056300 2.703698 3.754746 2.553047 8 H 2.130673 2.438624 3.378658 4.252255 3.755678 9 C 2.879621 3.575346 2.677407 3.480733 2.774191 10 H 3.573464 4.424407 3.199684 4.043724 2.918426 11 C 2.677198 3.200220 3.147001 4.037211 3.446302 12 H 3.479104 4.042489 4.036470 5.000388 4.163168 13 H 2.778106 2.923403 3.448432 4.165775 4.021558 14 C 2.677344 3.201373 2.020983 2.458610 2.389334 15 H 2.774800 2.921309 2.390102 2.544983 3.102191 16 H 3.477745 4.042526 2.454519 2.629541 2.539518 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.076011 1.801551 0.000000 9 C 2.677675 2.775983 3.481888 0.000000 10 H 3.198529 2.918578 4.042653 1.075849 0.000000 11 C 2.022360 2.393957 2.460915 1.389222 2.120900 12 H 2.457555 2.547072 2.633231 2.130227 2.437134 13 H 2.395802 3.109648 2.552719 2.127129 3.056089 14 C 3.147343 3.446395 4.038895 1.389111 2.121575 15 H 3.446883 4.020006 4.166336 2.126858 3.056588 16 H 4.035424 4.161308 5.000674 2.130965 2.439307 11 12 13 14 15 11 C 0.000000 12 H 1.075956 0.000000 13 H 1.074316 1.801656 0.000000 14 C 2.411768 3.378028 2.704659 0.000000 15 H 2.703790 3.755225 2.553798 1.073861 0.000000 16 H 3.378514 4.252132 3.756223 1.075842 1.801886 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 -1.412476 -0.000311 -0.278241 2 1 0 -1.805221 -0.001100 -1.279820 3 6 0 -0.977379 1.206001 0.256082 4 1 0 -1.301831 2.125707 -0.198376 5 1 0 -0.819954 1.277671 1.316177 6 6 0 -0.977646 -1.206145 0.257608 7 1 0 -0.822435 -1.275373 1.318513 8 1 0 -1.303335 -2.126546 -0.194705 9 6 0 1.412920 -0.000025 0.277957 10 1 0 1.803074 -0.001262 1.280568 11 6 0 0.977926 -1.205696 -0.257836 12 1 0 1.300565 -2.125755 0.197221 13 1 0 0.825038 -1.276443 -1.318862 14 6 0 0.977572 1.206072 -0.256302 15 1 0 0.821236 1.277350 -1.316329 16 1 0 1.297358 2.126376 0.200002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914523 4.0312893 2.4712593 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 231.7458843103 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998931 0.000799 -0.000161 -0.046224 Ang= 5.30 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) = -231.619317511 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000081554 -0.000058055 -0.000244921 2 1 -0.000025924 -0.000036368 0.000004000 3 6 0.000110249 0.000153606 -0.000051312 4 1 0.000066334 -0.000017304 0.000069484 5 1 -0.000266674 0.000098266 -0.000130237 6 6 0.000047872 -0.000216350 0.000014140 7 1 0.000058463 0.000081326 0.000127737 8 1 0.000140928 -0.000051631 0.000132052 9 6 -0.000109845 -0.000015333 -0.000041935 10 1 0.000006905 -0.000089125 0.000045521 11 6 -0.000052715 0.000165318 -0.000103467 12 1 0.000067064 -0.000005002 0.000026194 13 1 -0.000133300 0.000059676 -0.000100603 14 6 -0.000298367 0.000096349 -0.000143990 15 1 0.000209079 -0.000090428 0.000312949 16 1 0.000261486 -0.000074945 0.000084390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312949 RMS 0.000127871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198344 RMS 0.000057323 Search for a saddle point. Step number 30 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07618 0.00694 0.01167 0.01466 0.01660 Eigenvalues --- 0.01899 0.02019 0.02296 0.02341 0.02377 Eigenvalues --- 0.02534 0.03346 0.04030 0.05990 0.06390 Eigenvalues --- 0.06742 0.07741 0.09233 0.09577 0.10670 Eigenvalues --- 0.10988 0.11481 0.11832 0.12155 0.13214 Eigenvalues --- 0.15312 0.16077 0.18303 0.26196 0.32635 Eigenvalues --- 0.35809 0.36739 0.36939 0.37319 0.39142 Eigenvalues --- 0.39303 0.39737 0.40240 0.40351 0.43107 Eigenvalues --- 0.50388 0.52695 Eigenvectors required to have negative eigenvalues: D39 D28 D16 D6 R11 1 0.24822 -0.23552 0.21849 -0.21342 0.20251 R2 D22 D44 R13 R7 1 0.18506 0.18425 0.18073 -0.17923 -0.17181 RFO step: Lambda0=2.720647729D-08 Lambda=-7.39442249D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00195078 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00000 0.00000 0.00004 0.00004 2.03306 R2 2.62529 -0.00015 0.00000 -0.00019 -0.00019 2.62510 R3 2.62546 -0.00003 0.00000 0.00007 0.00007 2.62553 R4 5.24361 0.00011 0.00000 0.00053 0.00053 5.24414 R5 2.03324 0.00002 0.00000 0.00010 0.00010 2.03334 R6 2.02978 -0.00001 0.00000 0.00018 0.00018 2.02996 R7 4.79899 0.00019 0.00000 0.00857 0.00857 4.80757 R8 2.03038 -0.00010 0.00000 -0.00007 -0.00007 2.03031 R9 2.03337 0.00005 0.00000 0.00012 0.00012 2.03349 R10 5.24585 -0.00012 0.00000 0.00682 0.00682 5.25267 R11 4.82394 -0.00020 0.00000 -0.01072 -0.01071 4.81323 R12 2.03306 0.00000 0.00000 0.00002 0.00002 2.03308 R13 2.62525 0.00011 0.00000 0.00040 0.00040 2.62565 R14 2.62504 -0.00005 0.00000 0.00036 0.00036 2.62540 R15 2.03326 0.00002 0.00000 0.00010 0.00010 2.03336 R16 2.03016 -0.00001 0.00000 -0.00026 -0.00026 2.02991 R17 2.02930 0.00013 0.00000 0.00062 0.00062 2.02992 R18 2.03305 -0.00001 0.00000 0.00012 0.00012 2.03317 A1 2.06353 -0.00003 0.00000 -0.00087 -0.00087 2.06266 A2 2.06314 0.00000 0.00000 -0.00052 -0.00052 2.06262 A3 1.51669 -0.00006 0.00000 -0.00170 -0.00170 1.51499 A4 2.10282 0.00003 0.00000 0.00092 0.00092 2.10374 A5 1.03788 0.00004 0.00000 0.00059 0.00059 1.03847 A6 1.86709 0.00000 0.00000 -0.00019 -0.00019 1.86691 A7 2.07754 0.00002 0.00000 -0.00001 -0.00001 2.07753 A8 2.07537 -0.00003 0.00000 -0.00034 -0.00034 2.07503 A9 1.98671 0.00001 0.00000 0.00008 0.00008 1.98679 A10 1.27731 -0.00003 0.00000 -0.00155 -0.00155 1.27576 A11 2.07370 0.00002 0.00000 0.00098 0.00098 2.07467 A12 2.07778 -0.00001 0.00000 -0.00156 -0.00156 2.07622 A13 1.98633 -0.00002 0.00000 -0.00034 -0.00034 1.98599 A14 1.28346 -0.00003 0.00000 -0.00348 -0.00348 1.27997 A15 1.21097 0.00002 0.00000 0.00195 0.00195 1.21292 A16 1.51293 0.00003 0.00000 0.00331 0.00331 1.51624 A17 1.03992 -0.00003 0.00000 -0.00230 -0.00230 1.03761 A18 1.86575 0.00004 0.00000 0.00028 0.00028 1.86603 A19 2.06233 0.00003 0.00000 0.00105 0.00105 2.06338 A20 2.06358 -0.00005 0.00000 -0.00105 -0.00106 2.06252 A21 2.10258 0.00004 0.00000 0.00032 0.00032 2.10289 A22 2.07729 0.00002 0.00000 -0.00005 -0.00005 2.07725 A23 2.07444 -0.00005 0.00000 -0.00031 -0.00031 2.07413 A24 1.98675 0.00001 0.00000 -0.00025 -0.00025 1.98650 A25 1.27203 -0.00002 0.00000 0.00238 0.00238 1.27441 A26 2.07477 0.00003 0.00000 -0.00014 -0.00015 2.07462 A27 2.07881 -0.00008 0.00000 -0.00144 -0.00144 2.07737 A28 1.98796 0.00001 0.00000 -0.00153 -0.00154 1.98642 A29 1.28423 -0.00011 0.00000 -0.00151 -0.00151 1.28272 A30 1.21612 -0.00003 0.00000 -0.00326 -0.00326 1.21285 D1 0.31561 -0.00004 0.00000 0.00040 0.00040 0.31601 D2 2.87353 -0.00005 0.00000 -0.00010 -0.00009 2.87343 D3 3.10496 -0.00006 0.00000 -0.00121 -0.00121 3.10376 D4 -0.62030 -0.00007 0.00000 -0.00170 -0.00170 -0.62200 D5 1.48800 -0.00007 0.00000 -0.00078 -0.00078 1.48722 D6 -2.23727 -0.00008 0.00000 -0.00127 -0.00127 -2.23854 D7 -2.87150 0.00000 0.00000 0.00315 0.00315 -2.86834 D8 -0.31704 -0.00002 0.00000 0.00135 0.00135 -0.31569 D9 0.62226 0.00003 0.00000 0.00482 0.00483 0.62708 D10 -3.10647 0.00000 0.00000 0.00302 0.00302 -3.10345 D11 1.74114 0.00008 0.00000 0.00547 0.00547 1.74660 D12 -1.98760 0.00005 0.00000 0.00367 0.00367 -1.98393 D13 3.09555 0.00000 0.00000 -0.00117 -0.00117 3.09438 D14 0.90363 0.00001 0.00000 -0.00107 -0.00107 0.90255 D15 -1.11799 -0.00002 0.00000 -0.00227 -0.00227 -1.12026 D16 2.24348 -0.00001 0.00000 -0.00016 -0.00016 2.24332 D17 -1.45287 -0.00001 0.00000 -0.00064 -0.00065 -1.45352 D18 -0.80881 0.00008 0.00000 0.00100 0.00100 -0.80780 D19 -1.38563 -0.00001 0.00000 -0.00156 -0.00156 -1.38719 D20 2.31379 0.00001 0.00000 0.00058 0.00058 2.31436 D21 1.53783 0.00001 0.00000 0.00028 0.00028 1.53811 D22 -2.16300 0.00000 0.00000 -0.00098 -0.00098 -2.16398 D23 -3.09298 -0.00007 0.00000 -0.00220 -0.00219 -3.09517 D24 -0.90070 -0.00005 0.00000 -0.00227 -0.00227 -0.90297 D25 1.12143 -0.00003 0.00000 -0.00216 -0.00216 1.11927 D26 0.80776 -0.00001 0.00000 -0.00275 -0.00275 0.80500 D27 -1.48541 -0.00003 0.00000 -0.00141 -0.00141 -1.48681 D28 2.24195 0.00000 0.00000 -0.00020 -0.00020 2.24175 D29 -0.31565 -0.00003 0.00000 0.00050 0.00050 -0.31516 D30 -2.87148 0.00000 0.00000 0.00170 0.00170 -2.86978 D31 -3.10192 -0.00004 0.00000 -0.00029 -0.00029 -3.10221 D32 0.62543 -0.00001 0.00000 0.00092 0.00092 0.62635 D33 -1.74219 -0.00005 0.00000 -0.00011 -0.00011 -1.74230 D34 1.97915 0.00003 0.00000 0.00615 0.00615 1.98530 D35 2.87553 -0.00009 0.00000 -0.00383 -0.00383 2.87170 D36 0.31368 -0.00002 0.00000 0.00243 0.00243 0.31611 D37 -0.62163 -0.00006 0.00000 -0.00263 -0.00263 -0.62426 D38 3.09970 0.00002 0.00000 0.00364 0.00363 3.10333 D39 -2.24464 0.00002 0.00000 0.00003 0.00003 -2.24461 D40 1.45378 0.00004 0.00000 0.00111 0.00111 1.45488 D41 1.38534 0.00001 0.00000 0.00103 0.00102 1.38636 D42 -2.30723 -0.00009 0.00000 -0.00493 -0.00493 -2.31216 D43 -1.53542 0.00000 0.00000 -0.00195 -0.00194 -1.53736 D44 2.15853 0.00007 0.00000 0.00358 0.00358 2.16211 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008644 0.001800 NO RMS Displacement 0.001950 0.001200 NO Predicted change in Energy=-3.683906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191581 -0.110139 -0.883001 2 1 0 -1.496690 0.347931 0.041409 3 6 0 -1.233166 -1.495694 -0.973674 4 1 0 -1.825887 -2.047815 -0.265424 5 1 0 -1.176801 -1.954255 -1.943454 6 6 0 -0.401186 0.630785 -1.752862 7 1 0 -0.299482 0.300646 -2.770206 8 1 0 -0.360328 1.699857 -1.637311 9 6 0 1.419453 -1.266166 -1.248200 10 1 0 1.724366 -1.725175 -2.172221 11 6 0 1.460796 0.119715 -1.157954 12 1 0 2.052759 0.671516 -1.867099 13 1 0 1.407860 0.577564 -0.187679 14 6 0 0.628382 -2.005889 -0.378040 15 1 0 0.524257 -1.673282 0.638036 16 1 0 0.586302 -3.074952 -0.491655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389141 2.121035 0.000000 4 H 2.130336 2.437645 1.075998 0.000000 5 H 2.127332 3.056480 1.074211 1.801624 0.000000 6 C 1.389370 2.121213 2.412724 3.378925 2.705611 7 H 2.127470 3.056260 2.706683 3.757540 2.556909 8 H 2.129801 2.436621 3.378433 4.251468 3.756712 9 C 2.878761 3.573834 2.676646 3.479806 2.774414 10 H 3.573958 4.424153 3.199402 4.042804 2.919174 11 C 2.676477 3.199574 3.146575 4.036963 3.446052 12 H 3.479250 4.042982 4.036374 5.000402 4.162999 13 H 2.777319 2.922605 3.448363 4.166026 4.021607 14 C 2.676027 3.198803 2.020010 2.457209 2.389952 15 H 2.775080 2.919844 2.391168 2.545524 3.104293 16 H 3.479100 4.042170 2.457003 2.631510 2.544055 6 7 8 9 10 6 C 0.000000 7 H 1.074395 0.000000 8 H 1.076075 1.801374 0.000000 9 C 2.677281 2.779593 3.480850 0.000000 10 H 3.200684 2.925320 4.045111 1.075860 0.000000 11 C 2.020417 2.393882 2.458276 1.389432 2.121751 12 H 2.456941 2.546799 2.633112 2.130429 2.438252 13 H 2.392755 3.108239 2.547050 2.127012 3.056336 14 C 3.146776 3.450144 4.036814 1.389302 2.121100 15 H 3.446964 4.023811 4.163864 2.127206 3.056223 16 H 4.037111 4.167862 5.000744 2.130307 2.437496 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074180 1.801437 0.000000 14 C 2.412337 3.378557 2.705190 0.000000 15 H 2.705092 3.756341 2.555165 1.074189 0.000000 16 H 3.378549 4.251867 3.756093 1.075906 1.801314 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 -1.412082 0.004309 -0.277526 2 1 0 -1.804176 0.005761 -1.279382 3 6 0 -0.973292 1.209076 0.256995 4 1 0 -1.294780 2.129904 -0.197419 5 1 0 -0.816339 1.279891 1.317316 6 6 0 -0.980728 -1.203637 0.256468 7 1 0 -0.828843 -1.276987 1.317541 8 1 0 -1.308472 -2.121541 -0.199572 9 6 0 1.412622 -0.003946 0.277667 10 1 0 1.804883 -0.004377 1.279468 11 6 0 0.973467 -1.209053 -0.256542 12 1 0 1.294307 -2.129627 0.198868 13 1 0 0.819999 -1.280275 -1.317314 14 6 0 0.980234 1.203275 -0.256955 15 1 0 0.825151 1.274885 -1.317475 16 1 0 1.306942 2.122221 0.197329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903426 4.0343319 2.4717043 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 231.7612582871 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000045 -0.000029 0.001530 Ang= -0.18 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) = -231.619321133 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000157166 0.000002305 0.000018170 2 1 -0.000005274 -0.000002561 0.000008211 3 6 0.000092784 -0.000016383 -0.000153340 4 1 0.000031159 0.000022328 0.000008263 5 1 -0.000191656 0.000046114 -0.000043856 6 6 -0.000054626 -0.000009115 -0.000028566 7 1 0.000127517 -0.000049028 0.000134518 8 1 0.000097713 -0.000046924 0.000019342 9 6 -0.000078351 -0.000067933 0.000014253 10 1 0.000004856 0.000060296 -0.000015958 11 6 -0.000066932 -0.000036167 -0.000139526 12 1 0.000025684 -0.000031365 0.000017977 13 1 -0.000057987 0.000075042 0.000020151 14 6 0.000193018 0.000126584 0.000126806 15 1 0.000056478 -0.000018537 0.000056721 16 1 -0.000017217 -0.000054655 -0.000043166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193018 RMS 0.000077104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129218 RMS 0.000039235 Search for a saddle point. Step number 31 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07658 0.00542 0.01200 0.01479 0.01673 Eigenvalues --- 0.01931 0.02049 0.02139 0.02372 0.02484 Eigenvalues --- 0.02597 0.03213 0.04044 0.05708 0.06319 Eigenvalues --- 0.06807 0.07734 0.09240 0.09600 0.10682 Eigenvalues --- 0.11083 0.11488 0.11841 0.12210 0.13184 Eigenvalues --- 0.15326 0.16055 0.18295 0.26229 0.32677 Eigenvalues --- 0.35807 0.36770 0.36949 0.37337 0.39142 Eigenvalues --- 0.39296 0.39739 0.40240 0.40355 0.43124 Eigenvalues --- 0.50435 0.52707 Eigenvectors required to have negative eigenvalues: D39 D28 R11 D16 D6 1 0.25043 -0.23500 0.21876 0.21522 -0.20865 R7 D22 R2 D44 R13 1 -0.18992 0.18463 0.18328 0.17769 -0.17769 RFO step: Lambda0=7.121706027D-08 Lambda=-2.33990460D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095418 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00001 0.00001 2.03307 R2 2.62510 -0.00001 0.00000 0.00028 0.00028 2.62538 R3 2.62553 0.00003 0.00000 0.00006 0.00006 2.62559 R4 5.24414 0.00008 0.00000 -0.00083 -0.00083 5.24332 R5 2.03334 -0.00002 0.00000 -0.00004 -0.00004 2.03330 R6 2.02996 -0.00005 0.00000 0.00003 0.00003 2.02999 R7 4.80757 0.00013 0.00000 0.00595 0.00595 4.81352 R8 2.03031 -0.00007 0.00000 -0.00026 -0.00026 2.03005 R9 2.03349 -0.00001 0.00000 -0.00018 -0.00018 2.03330 R10 5.25267 -0.00009 0.00000 0.00061 0.00061 5.25328 R11 4.81323 -0.00008 0.00000 -0.00509 -0.00509 4.80814 R12 2.03308 -0.00001 0.00000 -0.00004 -0.00004 2.03304 R13 2.62565 -0.00004 0.00000 -0.00008 -0.00008 2.62557 R14 2.62540 -0.00010 0.00000 -0.00022 -0.00022 2.62518 R15 2.03336 -0.00001 0.00000 -0.00005 -0.00005 2.03331 R16 2.02991 0.00008 0.00000 0.00030 0.00030 2.03021 R17 2.02992 0.00000 0.00000 -0.00010 -0.00010 2.02982 R18 2.03317 0.00003 0.00000 0.00021 0.00020 2.03337 A1 2.06266 0.00004 0.00000 0.00032 0.00032 2.06299 A2 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A3 1.51499 -0.00001 0.00000 -0.00069 -0.00069 1.51431 A4 2.10374 -0.00005 0.00000 -0.00081 -0.00081 2.10293 A5 1.03847 0.00006 0.00000 0.00068 0.00068 1.03915 A6 1.86691 -0.00006 0.00000 -0.00074 -0.00074 1.86617 A7 2.07753 -0.00003 0.00000 -0.00080 -0.00080 2.07673 A8 2.07503 0.00004 0.00000 -0.00031 -0.00031 2.07472 A9 1.98679 -0.00002 0.00000 -0.00056 -0.00056 1.98623 A10 1.27576 -0.00003 0.00000 -0.00280 -0.00280 1.27297 A11 2.07467 -0.00001 0.00000 -0.00018 -0.00018 2.07449 A12 2.07622 0.00004 0.00000 0.00089 0.00089 2.07711 A13 1.98599 -0.00002 0.00000 0.00025 0.00025 1.98623 A14 1.27997 0.00003 0.00000 0.00048 0.00048 1.28045 A15 1.21292 0.00003 0.00000 0.00128 0.00128 1.21420 A16 1.51624 -0.00003 0.00000 -0.00033 -0.00033 1.51592 A17 1.03761 -0.00002 0.00000 -0.00083 -0.00083 1.03678 A18 1.86603 0.00001 0.00000 -0.00031 -0.00031 1.86572 A19 2.06338 -0.00005 0.00000 -0.00090 -0.00090 2.06248 A20 2.06252 0.00006 0.00000 0.00107 0.00107 2.06359 A21 2.10289 -0.00001 0.00000 -0.00053 -0.00053 2.10236 A22 2.07725 -0.00004 0.00000 -0.00037 -0.00037 2.07687 A23 2.07413 0.00002 0.00000 0.00032 0.00032 2.07445 A24 1.98650 0.00001 0.00000 -0.00004 -0.00004 1.98646 A25 1.27441 -0.00001 0.00000 0.00100 0.00100 1.27541 A26 2.07462 0.00003 0.00000 -0.00055 -0.00055 2.07407 A27 2.07737 -0.00004 0.00000 0.00041 0.00041 2.07778 A28 1.98642 0.00003 0.00000 0.00032 0.00032 1.98674 A29 1.28272 -0.00002 0.00000 0.00073 0.00073 1.28345 A30 1.21285 0.00006 0.00000 0.00000 0.00000 1.21286 D1 0.31601 -0.00002 0.00000 0.00118 0.00118 0.31719 D2 2.87343 -0.00004 0.00000 -0.00207 -0.00207 2.87136 D3 3.10376 -0.00003 0.00000 0.00037 0.00037 3.10413 D4 -0.62200 -0.00005 0.00000 -0.00288 -0.00288 -0.62488 D5 1.48722 -0.00002 0.00000 0.00048 0.00048 1.48770 D6 -2.23854 -0.00004 0.00000 -0.00277 -0.00277 -2.24131 D7 -2.86834 -0.00004 0.00000 -0.00073 -0.00073 -2.86908 D8 -0.31569 -0.00003 0.00000 0.00108 0.00108 -0.31461 D9 0.62708 -0.00003 0.00000 0.00005 0.00005 0.62713 D10 -3.10345 -0.00002 0.00000 0.00186 0.00186 -3.10159 D11 1.74660 0.00000 0.00000 0.00043 0.00043 1.74703 D12 -1.98393 0.00002 0.00000 0.00224 0.00224 -1.98169 D13 3.09438 0.00000 0.00000 -0.00119 -0.00119 3.09319 D14 0.90255 -0.00003 0.00000 -0.00179 -0.00179 0.90077 D15 -1.12026 0.00000 0.00000 -0.00126 -0.00126 -1.12152 D16 2.24332 0.00000 0.00000 0.00202 0.00202 2.24535 D17 -1.45352 -0.00003 0.00000 -0.00115 -0.00115 -1.45467 D18 -0.80780 0.00002 0.00000 -0.00048 -0.00048 -0.80828 D19 -1.38719 -0.00002 0.00000 -0.00010 -0.00010 -1.38730 D20 2.31436 -0.00005 0.00000 -0.00204 -0.00204 2.31232 D21 1.53811 0.00002 0.00000 -0.00028 -0.00028 1.53784 D22 -2.16398 0.00004 0.00000 0.00129 0.00129 -2.16269 D23 -3.09517 0.00002 0.00000 0.00008 0.00008 -3.09509 D24 -0.90297 -0.00002 0.00000 -0.00040 -0.00040 -0.90337 D25 1.11927 -0.00004 0.00000 -0.00090 -0.00090 1.11837 D26 0.80500 0.00001 0.00000 0.00037 0.00037 0.80537 D27 -1.48681 -0.00001 0.00000 -0.00071 -0.00071 -1.48752 D28 2.24175 0.00000 0.00000 -0.00053 -0.00053 2.24122 D29 -0.31516 -0.00003 0.00000 -0.00108 -0.00108 -0.31624 D30 -2.86978 -0.00001 0.00000 -0.00091 -0.00091 -2.87069 D31 -3.10221 -0.00002 0.00000 -0.00014 -0.00014 -3.10235 D32 0.62635 -0.00001 0.00000 0.00004 0.00004 0.62639 D33 -1.74230 0.00000 0.00000 0.00114 0.00114 -1.74116 D34 1.98530 -0.00005 0.00000 0.00072 0.00072 1.98601 D35 2.87170 0.00001 0.00000 0.00133 0.00133 2.87302 D36 0.31611 -0.00004 0.00000 0.00090 0.00090 0.31701 D37 -0.62426 -0.00002 0.00000 -0.00001 -0.00001 -0.62427 D38 3.10333 -0.00007 0.00000 -0.00044 -0.00044 3.10290 D39 -2.24461 -0.00002 0.00000 -0.00064 -0.00064 -2.24525 D40 1.45488 0.00001 0.00000 -0.00036 -0.00036 1.45453 D41 1.38636 0.00004 0.00000 0.00035 0.00035 1.38671 D42 -2.31216 0.00006 0.00000 0.00080 0.00080 -2.31136 D43 -1.53736 0.00004 0.00000 0.00018 0.00018 -1.53718 D44 2.16211 -0.00001 0.00000 0.00005 0.00005 2.16216 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003137 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-1.134338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192103 -0.110344 -0.882752 2 1 0 -1.497107 0.347125 0.041998 3 6 0 -1.232720 -1.496009 -0.974461 4 1 0 -1.825846 -2.048278 -0.266703 5 1 0 -1.178336 -1.953434 -1.944906 6 6 0 -0.401506 0.630818 -1.752279 7 1 0 -0.299569 0.300722 -2.769470 8 1 0 -0.358900 1.699673 -1.636254 9 6 0 1.419937 -1.266594 -1.248039 10 1 0 1.724611 -1.724983 -2.172418 11 6 0 1.460609 0.119310 -1.158468 12 1 0 2.052676 0.670673 -1.867826 13 1 0 1.407279 0.577990 -0.188431 14 6 0 0.628852 -2.005571 -0.377442 15 1 0 0.524848 -1.671622 0.638148 16 1 0 0.586330 -3.074834 -0.490031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389290 2.121375 0.000000 4 H 2.129960 2.437482 1.075975 0.000000 5 H 2.127285 3.056464 1.074224 1.801286 0.000000 6 C 1.389404 2.121379 2.412324 3.378348 2.705351 7 H 2.127275 3.056240 2.705748 3.756484 2.556043 8 H 2.130294 2.437504 3.378448 4.251439 3.756584 9 C 2.879774 3.574553 2.676578 3.479822 2.776400 10 H 3.574565 4.424560 3.198959 4.042527 2.920797 11 C 2.676872 3.200172 3.145972 4.036641 3.446561 12 H 3.479792 4.043892 4.035646 4.999923 4.163090 13 H 2.777170 2.922645 3.448031 4.166115 4.022278 14 C 2.676396 3.198563 2.020281 2.457566 2.392820 15 H 2.774643 2.918738 2.391735 2.546839 3.106835 16 H 3.479260 4.041480 2.456889 2.631024 2.547203 6 7 8 9 10 6 C 0.000000 7 H 1.074259 0.000000 8 H 1.075978 1.801322 0.000000 9 C 2.678075 2.779916 3.480475 0.000000 10 H 3.201045 2.925279 4.044349 1.075836 0.000000 11 C 2.020328 2.393003 2.456917 1.389391 2.121134 12 H 2.457224 2.546151 2.632141 2.130140 2.437123 13 H 2.391676 3.106762 2.544357 2.127304 3.056238 14 C 3.146801 3.450036 4.035974 1.389188 2.121640 15 H 3.445795 4.022645 4.161676 2.126720 3.056397 16 H 4.037442 4.168337 5.000320 2.130542 2.438895 11 12 13 14 15 11 C 0.000000 12 H 1.075980 0.000000 13 H 1.074339 1.801526 0.000000 14 C 2.411834 3.377988 2.704896 0.000000 15 H 2.703871 3.755065 2.553953 1.074134 0.000000 16 H 3.378421 4.251742 3.756068 1.076015 1.801547 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 -1.412552 0.004361 -0.277726 2 1 0 -1.804276 0.006308 -1.279732 3 6 0 -0.973149 1.208657 0.257738 4 1 0 -1.295164 2.129520 -0.196176 5 1 0 -0.818543 1.279005 1.318448 6 6 0 -0.980844 -1.203655 0.255912 7 1 0 -0.828778 -1.277017 1.316820 8 1 0 -1.306642 -2.121901 -0.200605 9 6 0 1.413145 -0.003479 0.277679 10 1 0 1.804903 -0.004382 1.279652 11 6 0 0.973587 -1.208695 -0.255845 12 1 0 1.294836 -2.128909 0.199937 13 1 0 0.819507 -1.280647 -1.316640 14 6 0 0.980281 1.203128 -0.257643 15 1 0 0.824847 1.273300 -1.318152 16 1 0 1.306496 2.122815 0.195754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914838 4.0330203 2.4716596 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 231.7588301649 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000006 -0.000066 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) = -231.619321584 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.000105441 0.000028222 -0.000085562 2 1 0.000008813 -0.000024750 0.000007535 3 6 -0.000173120 0.000088096 0.000006040 4 1 0.000052442 -0.000041777 0.000054961 5 1 0.000052803 -0.000004500 -0.000014089 6 6 -0.000016741 -0.000081717 0.000006591 7 1 0.000087514 -0.000043568 0.000020396 8 1 -0.000024319 0.000015419 0.000013943 9 6 -0.000165928 0.000196166 -0.000124672 10 1 0.000007303 -0.000077697 0.000036411 11 6 0.000049618 0.000062468 0.000085206 12 1 -0.000002465 0.000027161 -0.000003973 13 1 0.000020764 -0.000018394 -0.000064281 14 6 -0.000035410 -0.000101547 -0.000021798 15 1 0.000007877 -0.000051133 0.000098515 16 1 0.000025407 0.000027552 -0.000015223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196166 RMS 0.000067791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099382 RMS 0.000030659 Search for a saddle point. Step number 32 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07529 0.00414 0.01202 0.01444 0.01667 Eigenvalues --- 0.01838 0.02027 0.02103 0.02426 0.02520 Eigenvalues --- 0.02789 0.03389 0.04112 0.05696 0.06264 Eigenvalues --- 0.06829 0.07689 0.09492 0.09648 0.10679 Eigenvalues --- 0.11004 0.11505 0.11897 0.12354 0.13150 Eigenvalues --- 0.15393 0.16064 0.18337 0.26273 0.32735 Eigenvalues --- 0.35829 0.36807 0.36965 0.37378 0.39144 Eigenvalues --- 0.39295 0.39745 0.40241 0.40369 0.43142 Eigenvalues --- 0.50590 0.52735 Eigenvectors required to have negative eigenvalues: D39 D28 R11 D16 D6 1 0.25020 -0.23408 0.22399 0.21632 -0.20611 R7 D22 R2 D44 R13 1 -0.19617 0.18471 0.18347 0.18218 -0.17766 RFO step: Lambda0=4.519248170D-11 Lambda=-1.12140786D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076959 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R2 2.62538 -0.00004 0.00000 -0.00019 -0.00019 2.62518 R3 2.62559 -0.00003 0.00000 -0.00013 -0.00013 2.62546 R4 5.24332 0.00003 0.00000 0.00093 0.00093 5.24425 R5 2.03330 0.00003 0.00000 0.00004 0.00004 2.03334 R6 2.02999 0.00002 0.00000 -0.00002 -0.00002 2.02997 R7 4.81352 -0.00001 0.00000 -0.00100 -0.00100 4.81252 R8 2.03005 0.00000 0.00000 0.00005 0.00005 2.03011 R9 2.03330 0.00003 0.00000 0.00006 0.00006 2.03336 R10 5.25328 -0.00010 0.00000 -0.00220 -0.00220 5.25108 R11 4.80814 -0.00001 0.00000 0.00124 0.00124 4.80938 R12 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R13 2.62557 0.00006 0.00000 -0.00002 -0.00002 2.62555 R14 2.62518 0.00007 0.00000 0.00010 0.00010 2.62528 R15 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R16 2.03021 -0.00007 0.00000 -0.00018 -0.00018 2.03002 R17 2.02982 0.00005 0.00000 0.00009 0.00009 2.02991 R18 2.03337 -0.00003 0.00000 -0.00008 -0.00008 2.03330 A1 2.06299 -0.00004 0.00000 -0.00018 -0.00018 2.06280 A2 2.06283 0.00001 0.00000 -0.00012 -0.00012 2.06270 A3 1.51431 -0.00002 0.00000 0.00012 0.00012 1.51443 A4 2.10293 0.00003 0.00000 0.00037 0.00037 2.10330 A5 1.03915 -0.00001 0.00000 -0.00046 -0.00046 1.03869 A6 1.86617 0.00004 0.00000 0.00054 0.00054 1.86671 A7 2.07673 0.00005 0.00000 0.00036 0.00036 2.07709 A8 2.07472 -0.00004 0.00000 0.00019 0.00019 2.07490 A9 1.98623 0.00001 0.00000 0.00024 0.00024 1.98647 A10 1.27297 0.00001 0.00000 0.00107 0.00107 1.27403 A11 2.07449 0.00002 0.00000 0.00024 0.00024 2.07473 A12 2.07711 -0.00002 0.00000 -0.00025 -0.00025 2.07686 A13 1.98623 0.00000 0.00000 0.00016 0.00016 1.98639 A14 1.28045 -0.00002 0.00000 0.00032 0.00032 1.28077 A15 1.21420 0.00001 0.00000 -0.00026 -0.00026 1.21394 A16 1.51592 0.00000 0.00000 0.00002 0.00002 1.51593 A17 1.03678 0.00003 0.00000 0.00072 0.00072 1.03750 A18 1.86572 0.00003 0.00000 0.00033 0.00033 1.86605 A19 2.06248 0.00004 0.00000 0.00039 0.00039 2.06286 A20 2.06359 -0.00007 0.00000 -0.00070 -0.00070 2.06289 A21 2.10236 0.00005 0.00000 0.00061 0.00061 2.10297 A22 2.07687 0.00004 0.00000 0.00019 0.00019 2.07706 A23 2.07445 -0.00001 0.00000 0.00009 0.00009 2.07453 A24 1.98646 -0.00002 0.00000 -0.00005 -0.00005 1.98641 A25 1.27541 -0.00003 0.00000 -0.00042 -0.00042 1.27499 A26 2.07407 0.00000 0.00000 0.00049 0.00049 2.07456 A27 2.07778 0.00000 0.00000 -0.00037 -0.00037 2.07741 A28 1.98674 0.00000 0.00000 -0.00025 -0.00025 1.98650 A29 1.28345 -0.00004 0.00000 -0.00047 -0.00047 1.28298 A30 1.21286 -0.00001 0.00000 0.00005 0.00005 1.21291 D1 0.31719 -0.00004 0.00000 -0.00113 -0.00113 0.31605 D2 2.87136 0.00001 0.00000 0.00039 0.00039 2.87175 D3 3.10413 -0.00003 0.00000 -0.00095 -0.00095 3.10318 D4 -0.62488 0.00002 0.00000 0.00057 0.00057 -0.62431 D5 1.48770 -0.00005 0.00000 -0.00118 -0.00118 1.48652 D6 -2.24131 0.00000 0.00000 0.00034 0.00034 -2.24097 D7 -2.86908 -0.00001 0.00000 -0.00102 -0.00102 -2.87009 D8 -0.31461 -0.00001 0.00000 -0.00070 -0.00070 -0.31532 D9 0.62713 -0.00001 0.00000 -0.00119 -0.00119 0.62595 D10 -3.10159 -0.00001 0.00000 -0.00088 -0.00088 -3.10247 D11 1.74703 0.00000 0.00000 -0.00142 -0.00142 1.74561 D12 -1.98169 -0.00001 0.00000 -0.00111 -0.00111 -1.98281 D13 3.09319 0.00002 0.00000 0.00148 0.00148 3.09467 D14 0.90077 0.00004 0.00000 0.00158 0.00158 0.90234 D15 -1.12152 0.00002 0.00000 0.00144 0.00144 -1.12008 D16 2.24535 -0.00003 0.00000 -0.00102 -0.00103 2.24432 D17 -1.45467 0.00003 0.00000 0.00046 0.00046 -1.45421 D18 -0.80828 0.00003 0.00000 0.00120 0.00120 -0.80708 D19 -1.38730 0.00000 0.00000 0.00036 0.00036 -1.38693 D20 2.31232 0.00002 0.00000 0.00020 0.00020 2.31252 D21 1.53784 0.00000 0.00000 -0.00037 -0.00037 1.53747 D22 -2.16269 0.00000 0.00000 -0.00004 -0.00004 -2.16273 D23 -3.09509 -0.00005 0.00000 0.00017 0.00017 -3.09492 D24 -0.90337 -0.00002 0.00000 0.00029 0.00029 -0.90308 D25 1.11837 0.00002 0.00000 0.00086 0.00086 1.11922 D26 0.80537 -0.00001 0.00000 0.00029 0.00029 0.80566 D27 -1.48752 0.00002 0.00000 0.00028 0.00028 -1.48724 D28 2.24122 0.00002 0.00000 -0.00012 -0.00012 2.24110 D29 -0.31624 0.00002 0.00000 0.00057 0.00057 -0.31567 D30 -2.87069 0.00002 0.00000 0.00018 0.00018 -2.87051 D31 -3.10235 -0.00001 0.00000 -0.00021 -0.00021 -3.10256 D32 0.62639 -0.00001 0.00000 -0.00061 -0.00061 0.62578 D33 -1.74116 -0.00003 0.00000 -0.00100 -0.00100 -1.74216 D34 1.98601 -0.00003 0.00000 -0.00069 -0.00069 1.98532 D35 2.87302 -0.00003 0.00000 -0.00097 -0.00096 2.87206 D36 0.31701 -0.00002 0.00000 -0.00066 -0.00066 0.31635 D37 -0.62427 0.00002 0.00000 0.00004 0.00004 -0.62424 D38 3.10290 0.00003 0.00000 0.00034 0.00034 3.10324 D39 -2.24525 0.00004 0.00000 0.00053 0.00053 -2.24471 D40 1.45453 0.00002 0.00000 0.00008 0.00008 1.45461 D41 1.38671 -0.00004 0.00000 -0.00043 -0.00043 1.38628 D42 -2.31136 -0.00005 0.00000 -0.00078 -0.00078 -2.31214 D43 -1.53718 0.00001 0.00000 -0.00067 -0.00067 -1.53786 D44 2.16216 0.00001 0.00000 -0.00062 -0.00062 2.16154 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002870 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-5.606739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191828 -0.110195 -0.882923 2 1 0 -1.496373 0.347659 0.041788 3 6 0 -1.233254 -1.495773 -0.974033 4 1 0 -1.825578 -2.047815 -0.265395 5 1 0 -1.179026 -1.953824 -1.944177 6 6 0 -0.401395 0.630568 -1.752829 7 1 0 -0.298937 0.299889 -2.769807 8 1 0 -0.359212 1.699519 -1.637259 9 6 0 1.419626 -1.266073 -1.248044 10 1 0 1.724722 -1.724644 -2.172208 11 6 0 1.460643 0.119781 -1.158016 12 1 0 2.052883 0.671403 -1.867047 13 1 0 1.406963 0.578212 -0.187987 14 6 0 0.628675 -2.005887 -0.377953 15 1 0 0.524340 -1.673141 0.638049 16 1 0 0.586805 -3.075034 -0.491494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389187 2.121170 0.000000 4 H 2.130106 2.437424 1.075996 0.000000 5 H 2.127297 3.056402 1.074213 1.801437 0.000000 6 C 1.389335 2.121241 2.412434 3.378535 2.705625 7 H 2.127382 3.056338 2.705947 3.756917 2.556451 8 H 2.130103 2.437182 3.378417 4.251441 3.756755 9 C 2.879072 3.573631 2.676866 3.479665 2.776795 10 H 3.574208 4.423988 3.199629 4.042895 2.921689 11 C 2.676597 3.199281 3.146576 4.036644 3.447570 12 H 3.479590 4.042978 4.036436 5.000189 4.164493 13 H 2.776789 2.921525 3.448192 4.165493 4.022779 14 C 2.676355 3.198623 2.020472 2.457190 2.392394 15 H 2.775138 2.919322 2.391527 2.545330 3.106144 16 H 3.479515 4.042134 2.457544 2.631709 2.546676 6 7 8 9 10 6 C 0.000000 7 H 1.074286 0.000000 8 H 1.076007 1.801461 0.000000 9 C 2.677344 2.778751 3.480012 0.000000 10 H 3.200512 2.924218 4.043988 1.075849 0.000000 11 C 2.020369 2.392997 2.457055 1.389380 2.121374 12 H 2.457273 2.546381 2.632114 2.130256 2.437592 13 H 2.391993 3.106985 2.545013 2.127268 3.056347 14 C 3.146780 3.449352 4.036311 1.389240 2.121266 15 H 3.446790 4.022948 4.163235 2.127107 3.056323 16 H 4.037201 4.167176 5.000408 2.130328 2.437869 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074243 1.801428 0.000000 14 C 2.412288 3.378410 2.705437 0.000000 15 H 2.705010 3.756173 2.555376 1.074181 0.000000 16 H 3.378562 4.251743 3.756459 1.075974 1.801409 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 -1.412250 0.001603 -0.277733 2 1 0 -1.803618 0.002308 -1.279880 3 6 0 -0.975796 1.207097 0.257182 4 1 0 -1.298713 2.127176 -0.197733 5 1 0 -0.821297 1.278456 1.317828 6 6 0 -0.978445 -1.205335 0.256464 7 1 0 -0.825614 -1.277991 1.317338 8 1 0 -1.303018 -2.124263 -0.199624 9 6 0 1.412753 -0.001219 0.277614 10 1 0 1.804917 -0.001307 1.279442 11 6 0 0.975760 -1.207165 -0.256342 12 1 0 1.298721 -2.126971 0.199085 13 1 0 0.821636 -1.279085 -1.317036 14 6 0 0.978145 1.205122 -0.257030 15 1 0 0.822785 1.276291 -1.317532 16 1 0 1.303195 2.124769 0.197184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906779 4.0336941 2.4716355 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 231.7588778354 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000025 -0.000908 Ang= 0.10 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) = -231.619322242 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000035368 0.000025921 -0.000021111 2 1 -0.000004190 -0.000007640 0.000000602 3 6 -0.000054681 0.000005912 -0.000014131 4 1 0.000018284 -0.000000278 0.000011319 5 1 0.000000791 0.000003696 -0.000023216 6 6 0.000033823 -0.000024155 0.000008561 7 1 0.000051184 -0.000023822 0.000040417 8 1 0.000001398 -0.000005971 -0.000005069 9 6 -0.000074044 0.000023108 -0.000038372 10 1 0.000009962 -0.000003181 0.000006141 11 6 -0.000031901 -0.000001767 -0.000008214 12 1 -0.000001157 -0.000003478 -0.000005667 13 1 0.000001693 0.000006912 -0.000000376 14 6 0.000064649 0.000028938 0.000028699 15 1 0.000038176 -0.000020288 0.000055625 16 1 -0.000018620 -0.000003906 -0.000035208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074044 RMS 0.000026847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061146 RMS 0.000013103 Search for a saddle point. Step number 33 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07640 0.00523 0.01224 0.01532 0.01612 Eigenvalues --- 0.01718 0.02025 0.02074 0.02461 0.02512 Eigenvalues --- 0.02785 0.03395 0.04134 0.05719 0.06223 Eigenvalues --- 0.06856 0.07738 0.09482 0.09692 0.10592 Eigenvalues --- 0.10807 0.11507 0.11911 0.12326 0.13110 Eigenvalues --- 0.15412 0.16063 0.18405 0.26229 0.32779 Eigenvalues --- 0.35826 0.36839 0.36978 0.37399 0.39145 Eigenvalues --- 0.39294 0.39752 0.40242 0.40376 0.43163 Eigenvalues --- 0.50696 0.52761 Eigenvectors required to have negative eigenvalues: D39 D28 R11 D16 R7 1 0.24823 -0.22856 0.22553 0.22223 -0.20743 D6 D44 R2 D22 R13 1 -0.19627 0.19507 0.18454 0.17828 -0.17578 RFO step: Lambda0=2.804249128D-08 Lambda=-3.35025425D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064293 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R2 2.62518 -0.00001 0.00000 0.00005 0.00005 2.62523 R3 2.62546 0.00001 0.00000 -0.00014 -0.00014 2.62533 R4 5.24425 0.00004 0.00000 0.00175 0.00175 5.24600 R5 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R6 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R7 4.81252 0.00002 0.00000 -0.00113 -0.00113 4.81139 R8 2.03011 -0.00002 0.00000 -0.00015 -0.00015 2.02996 R9 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R10 5.25108 -0.00006 0.00000 -0.00265 -0.00265 5.24843 R11 4.80938 -0.00002 0.00000 0.00174 0.00174 4.81112 R12 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R13 2.62555 -0.00001 0.00000 -0.00012 -0.00012 2.62543 R14 2.62528 -0.00003 0.00000 -0.00002 -0.00002 2.62526 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00001 0.00000 0.00004 0.00004 2.03007 R17 2.02991 0.00003 0.00000 0.00013 0.00013 2.03003 R18 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 A1 2.06280 0.00000 0.00000 0.00006 0.00006 2.06286 A2 2.06270 0.00001 0.00000 0.00000 0.00000 2.06270 A3 1.51443 0.00000 0.00000 0.00043 0.00043 1.51486 A4 2.10330 -0.00001 0.00000 -0.00003 -0.00003 2.10327 A5 1.03869 0.00002 0.00000 -0.00043 -0.00043 1.03827 A6 1.86671 -0.00002 0.00000 0.00007 0.00007 1.86678 A7 2.07709 0.00001 0.00000 -0.00007 -0.00007 2.07703 A8 2.07490 0.00000 0.00000 0.00004 0.00004 2.07494 A9 1.98647 0.00000 0.00000 0.00008 0.00008 1.98655 A10 1.27403 0.00000 0.00000 0.00042 0.00042 1.27445 A11 2.07473 0.00000 0.00000 -0.00015 -0.00015 2.07458 A12 2.07686 0.00000 0.00000 0.00035 0.00035 2.07720 A13 1.98639 0.00000 0.00000 0.00012 0.00012 1.98651 A14 1.28077 0.00001 0.00000 0.00104 0.00104 1.28181 A15 1.21394 0.00000 0.00000 -0.00047 -0.00047 1.21347 A16 1.51593 -0.00001 0.00000 -0.00038 -0.00038 1.51555 A17 1.03750 0.00000 0.00000 0.00055 0.00055 1.03805 A18 1.86605 0.00002 0.00000 0.00000 0.00000 1.86605 A19 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A20 2.06289 0.00000 0.00000 0.00006 0.00006 2.06295 A21 2.10297 0.00000 0.00000 0.00005 0.00005 2.10301 A22 2.07706 -0.00001 0.00000 0.00004 0.00004 2.07710 A23 2.07453 0.00000 0.00000 0.00012 0.00012 2.07465 A24 1.98641 0.00001 0.00000 0.00015 0.00015 1.98656 A25 1.27499 -0.00001 0.00000 -0.00047 -0.00047 1.27452 A26 2.07456 0.00001 0.00000 0.00036 0.00036 2.07492 A27 2.07741 -0.00002 0.00000 -0.00036 -0.00036 2.07704 A28 1.98650 0.00001 0.00000 0.00004 0.00004 1.98654 A29 1.28298 -0.00002 0.00000 -0.00055 -0.00055 1.28243 A30 1.21291 0.00002 0.00000 0.00061 0.00061 1.21352 D1 0.31605 -0.00002 0.00000 -0.00063 -0.00063 0.31543 D2 2.87175 0.00000 0.00000 -0.00051 -0.00051 2.87125 D3 3.10318 -0.00002 0.00000 -0.00055 -0.00055 3.10263 D4 -0.62431 0.00000 0.00000 -0.00043 -0.00043 -0.62473 D5 1.48652 -0.00001 0.00000 -0.00041 -0.00041 1.48611 D6 -2.24097 0.00001 0.00000 -0.00029 -0.00029 -2.24126 D7 -2.87009 0.00000 0.00000 -0.00119 -0.00119 -2.87128 D8 -0.31532 -0.00001 0.00000 -0.00057 -0.00057 -0.31589 D9 0.62595 0.00000 0.00000 -0.00128 -0.00128 0.62467 D10 -3.10247 -0.00001 0.00000 -0.00066 -0.00066 -3.10312 D11 1.74561 0.00001 0.00000 -0.00174 -0.00174 1.74387 D12 -1.98281 0.00000 0.00000 -0.00112 -0.00112 -1.98393 D13 3.09467 0.00000 0.00000 0.00075 0.00075 3.09542 D14 0.90234 0.00000 0.00000 0.00081 0.00081 0.90315 D15 -1.12008 0.00000 0.00000 0.00089 0.00089 -1.11918 D16 2.24432 -0.00002 0.00000 -0.00010 -0.00010 2.24422 D17 -1.45421 0.00000 0.00000 -0.00004 -0.00004 -1.45424 D18 -0.80708 0.00000 0.00000 0.00088 0.00088 -0.80620 D19 -1.38693 -0.00001 0.00000 0.00042 0.00042 -1.38652 D20 2.31252 0.00000 0.00000 -0.00025 -0.00025 2.31227 D21 1.53747 0.00001 0.00000 -0.00009 -0.00009 1.53737 D22 -2.16273 0.00001 0.00000 0.00040 0.00040 -2.16232 D23 -3.09492 -0.00001 0.00000 0.00053 0.00053 -3.09439 D24 -0.90308 0.00000 0.00000 0.00051 0.00051 -0.90257 D25 1.11922 -0.00001 0.00000 0.00059 0.00059 1.11981 D26 0.80566 0.00000 0.00000 0.00078 0.00078 0.80644 D27 -1.48724 0.00001 0.00000 0.00048 0.00048 -1.48676 D28 2.24110 0.00001 0.00000 -0.00013 -0.00013 2.24097 D29 -0.31567 0.00000 0.00000 0.00042 0.00042 -0.31525 D30 -2.87051 0.00000 0.00000 -0.00020 -0.00020 -2.87071 D31 -3.10256 -0.00001 0.00000 0.00020 0.00020 -3.10237 D32 0.62578 0.00000 0.00000 -0.00042 -0.00042 0.62536 D33 -1.74216 0.00000 0.00000 -0.00109 -0.00109 -1.74325 D34 1.98532 -0.00002 0.00000 -0.00117 -0.00117 1.98415 D35 2.87206 -0.00001 0.00000 -0.00066 -0.00066 2.87140 D36 0.31635 -0.00002 0.00000 -0.00074 -0.00074 0.31561 D37 -0.62424 0.00000 0.00000 -0.00045 -0.00045 -0.62469 D38 3.10324 -0.00002 0.00000 -0.00053 -0.00053 3.10271 D39 -2.24471 -0.00001 0.00000 0.00007 0.00007 -2.24464 D40 1.45461 0.00000 0.00000 -0.00048 -0.00048 1.45413 D41 1.38628 0.00000 0.00000 0.00013 0.00013 1.38641 D42 -2.31214 0.00001 0.00000 0.00007 0.00007 -2.31207 D43 -1.53786 0.00002 0.00000 -0.00018 -0.00018 -1.53804 D44 2.16154 0.00001 0.00000 -0.00037 -0.00037 2.16117 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002552 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-1.534877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191856 -0.109969 -0.882954 2 1 0 -1.496356 0.348220 0.041602 3 6 0 -1.233435 -1.495592 -0.973694 4 1 0 -1.825388 -2.047351 -0.264533 5 1 0 -1.179714 -1.953945 -1.943760 6 6 0 -0.401425 0.630408 -1.753074 7 1 0 -0.298215 0.298670 -2.769549 8 1 0 -0.359350 1.699453 -1.638489 9 6 0 1.419663 -1.265839 -1.248078 10 1 0 1.724925 -1.724054 -2.172360 11 6 0 1.460695 0.119918 -1.157552 12 1 0 2.052754 0.671840 -1.866497 13 1 0 1.406667 0.578137 -0.187418 14 6 0 0.628763 -2.006009 -0.378261 15 1 0 0.524561 -1.674180 0.638125 16 1 0 0.586768 -3.075062 -0.492844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389213 2.121225 0.000000 4 H 2.130083 2.437363 1.075990 0.000000 5 H 2.127371 3.056450 1.074245 1.801505 0.000000 6 C 1.389262 2.121171 2.412374 3.378434 2.705730 7 H 2.127163 3.056234 2.705384 3.756484 2.556021 8 H 2.130237 2.437483 3.378504 4.251537 3.756795 9 C 2.879129 3.573741 2.677126 3.479723 2.777449 10 H 3.574276 4.424093 3.200139 4.043395 2.922676 11 C 2.676617 3.199100 3.146746 4.036443 3.448302 12 H 3.479379 4.042494 4.036570 5.000028 4.165282 13 H 2.776614 2.921106 3.448002 4.164770 4.023126 14 C 2.676628 3.199189 2.020606 2.457132 2.392506 15 H 2.776063 2.920624 2.391737 2.544858 3.106276 16 H 3.479578 4.042758 2.457454 2.631883 2.546079 6 7 8 9 10 6 C 0.000000 7 H 1.074208 0.000000 8 H 1.075991 1.801452 0.000000 9 C 2.677151 2.777348 3.479980 0.000000 10 H 3.200103 2.922523 4.043466 1.075846 0.000000 11 C 2.020579 2.392540 2.457396 1.389316 2.121293 12 H 2.457148 2.545941 2.631771 2.130222 2.437485 13 H 2.392323 3.106787 2.545933 2.127302 3.056365 14 C 3.146760 3.448056 4.036706 1.389229 2.121287 15 H 3.447667 4.022603 4.164814 2.127372 3.056499 16 H 4.036733 4.165170 5.000364 2.130113 2.437498 11 12 13 14 15 11 C 0.000000 12 H 1.075991 0.000000 13 H 1.074264 1.801532 0.000000 14 C 2.412254 3.378384 2.705433 0.000000 15 H 2.705474 3.756637 2.555888 1.074248 0.000000 16 H 3.378384 4.251507 3.756512 1.075995 1.801508 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 -1.412332 0.000324 -0.277742 2 1 0 -1.803782 0.000334 -1.279853 3 6 0 -0.976935 1.206388 0.256816 4 1 0 -1.300295 2.125991 -0.198733 5 1 0 -0.822860 1.278364 1.317514 6 6 0 -0.977460 -1.205986 0.256816 7 1 0 -0.823474 -1.277657 1.317511 8 1 0 -1.301499 -2.125546 -0.198340 9 6 0 1.412729 -0.000292 0.277607 10 1 0 1.804917 -0.000453 1.279422 11 6 0 0.976761 -1.206354 -0.256757 12 1 0 1.300176 -2.126068 0.198529 13 1 0 0.822449 -1.278084 -1.317458 14 6 0 0.977329 1.205900 -0.256701 15 1 0 0.822377 1.277804 -1.317280 16 1 0 1.301446 2.125439 0.198450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907837 4.0333688 2.4715574 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 231.7571255309 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 -0.000394 Ang= 0.05 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) = -231.619322385 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 -0.000036324 0.000030582 -0.000003236 2 1 -0.000011463 -0.000009884 0.000002312 3 6 -0.000000336 -0.000009863 -0.000001018 4 1 -0.000001265 -0.000004126 -0.000003967 5 1 0.000004680 0.000015049 0.000001184 6 6 0.000035504 -0.000040178 0.000010188 7 1 0.000018089 -0.000003969 -0.000027836 8 1 0.000009148 -0.000006380 0.000017563 9 6 -0.000047325 0.000059251 -0.000008878 10 1 -0.000005879 -0.000008408 0.000002718 11 6 -0.000019420 0.000021077 -0.000004859 12 1 0.000014937 -0.000002276 0.000009812 13 1 0.000001999 0.000001557 -0.000022281 14 6 0.000005284 -0.000033018 0.000030073 15 1 0.000047245 -0.000011375 -0.000005144 16 1 -0.000014875 0.000001961 0.000003371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059251 RMS 0.000020245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027997 RMS 0.000010300 Search for a saddle point. Step number 34 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08044 0.00551 0.01223 0.01562 0.01590 Eigenvalues --- 0.01716 0.02028 0.02090 0.02484 0.02501 Eigenvalues --- 0.02791 0.03440 0.04154 0.05631 0.06216 Eigenvalues --- 0.06902 0.07698 0.09542 0.09631 0.10184 Eigenvalues --- 0.10751 0.11519 0.11974 0.12304 0.13127 Eigenvalues --- 0.15404 0.16050 0.18395 0.26232 0.32804 Eigenvalues --- 0.35800 0.36858 0.36992 0.37410 0.39145 Eigenvalues --- 0.39293 0.39755 0.40241 0.40381 0.43177 Eigenvalues --- 0.50735 0.52771 Eigenvectors required to have negative eigenvalues: D39 R11 D28 D16 R7 1 0.24828 0.24779 -0.22742 0.22173 -0.21824 D6 D44 R2 R13 D22 1 -0.19029 0.18783 0.18617 -0.17588 0.17094 RFO step: Lambda0=3.111897802D-09 Lambda=-1.11796613D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018064 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62523 0.00000 0.00000 0.00002 0.00002 2.62526 R3 2.62533 0.00002 0.00000 0.00004 0.00004 2.62536 R4 5.24600 0.00002 0.00000 0.00063 0.00063 5.24663 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R7 4.81139 0.00001 0.00000 0.00006 0.00006 4.81145 R8 2.02996 0.00002 0.00000 0.00012 0.00012 2.03008 R9 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R10 5.24843 -0.00003 0.00000 -0.00070 -0.00070 5.24773 R11 4.81112 -0.00002 0.00000 -0.00040 -0.00040 4.81071 R12 2.03305 0.00000 0.00000 0.00001 0.00001 2.03307 R13 2.62543 0.00000 0.00000 -0.00005 -0.00005 2.62537 R14 2.62526 0.00001 0.00000 0.00003 0.00003 2.62529 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03000 R17 2.03003 -0.00002 0.00000 -0.00011 -0.00011 2.02993 R18 2.03334 0.00000 0.00000 0.00001 0.00001 2.03334 A1 2.06286 0.00000 0.00000 0.00003 0.00003 2.06289 A2 2.06270 0.00001 0.00000 0.00013 0.00013 2.06283 A3 1.51486 0.00000 0.00000 0.00010 0.00010 1.51496 A4 2.10327 -0.00001 0.00000 -0.00016 -0.00016 2.10311 A5 1.03827 0.00000 0.00000 -0.00011 -0.00011 1.03815 A6 1.86678 -0.00001 0.00000 -0.00003 -0.00003 1.86675 A7 2.07703 0.00001 0.00000 0.00002 0.00002 2.07705 A8 2.07494 -0.00001 0.00000 -0.00021 -0.00021 2.07473 A9 1.98655 0.00000 0.00000 0.00001 0.00001 1.98656 A10 1.27445 0.00000 0.00000 -0.00012 -0.00012 1.27434 A11 2.07458 0.00001 0.00000 0.00012 0.00012 2.07470 A12 2.07720 -0.00001 0.00000 -0.00009 -0.00009 2.07711 A13 1.98651 0.00000 0.00000 0.00012 0.00012 1.98663 A14 1.28181 -0.00002 0.00000 0.00000 0.00000 1.28181 A15 1.21347 0.00001 0.00000 0.00022 0.00022 1.21369 A16 1.51555 -0.00001 0.00000 -0.00016 -0.00016 1.51539 A17 1.03805 0.00001 0.00000 0.00021 0.00021 1.03825 A18 1.86605 0.00002 0.00000 0.00017 0.00017 1.86623 A19 2.06283 0.00000 0.00000 -0.00002 -0.00002 2.06281 A20 2.06295 -0.00001 0.00000 -0.00019 -0.00019 2.06276 A21 2.10301 0.00002 0.00000 0.00027 0.00027 2.10328 A22 2.07710 0.00000 0.00000 -0.00009 -0.00009 2.07701 A23 2.07465 -0.00001 0.00000 0.00003 0.00003 2.07469 A24 1.98656 0.00000 0.00000 -0.00007 -0.00007 1.98650 A25 1.27452 -0.00001 0.00000 -0.00012 -0.00012 1.27441 A26 2.07492 -0.00001 0.00000 -0.00005 -0.00005 2.07486 A27 2.07704 0.00001 0.00000 0.00010 0.00010 2.07715 A28 1.98654 0.00000 0.00000 -0.00008 -0.00008 1.98646 A29 1.28243 -0.00001 0.00000 -0.00025 -0.00025 1.28218 A30 1.21352 0.00000 0.00000 0.00005 0.00005 1.21357 D1 0.31543 0.00000 0.00000 0.00016 0.00016 0.31559 D2 2.87125 0.00000 0.00000 -0.00015 -0.00015 2.87109 D3 3.10263 0.00000 0.00000 0.00017 0.00017 3.10280 D4 -0.62473 0.00000 0.00000 -0.00014 -0.00014 -0.62488 D5 1.48611 0.00001 0.00000 0.00018 0.00018 1.48629 D6 -2.24126 0.00001 0.00000 -0.00013 -0.00013 -2.24139 D7 -2.87128 0.00001 0.00000 -0.00018 -0.00018 -2.87145 D8 -0.31589 0.00000 0.00000 0.00013 0.00013 -0.31575 D9 0.62467 0.00001 0.00000 -0.00017 -0.00017 0.62450 D10 -3.10312 0.00000 0.00000 0.00014 0.00014 -3.10298 D11 1.74387 0.00001 0.00000 -0.00032 -0.00032 1.74355 D12 -1.98393 0.00000 0.00000 -0.00001 -0.00001 -1.98394 D13 3.09542 -0.00001 0.00000 0.00008 0.00008 3.09550 D14 0.90315 -0.00001 0.00000 0.00006 0.00006 0.90321 D15 -1.11918 0.00000 0.00000 0.00024 0.00024 -1.11894 D16 2.24422 0.00000 0.00000 0.00012 0.00012 2.24434 D17 -1.45424 0.00000 0.00000 -0.00016 -0.00016 -1.45441 D18 -0.80620 -0.00001 0.00000 0.00005 0.00005 -0.80616 D19 -1.38652 -0.00001 0.00000 0.00000 0.00000 -1.38652 D20 2.31227 0.00000 0.00000 -0.00023 -0.00023 2.31204 D21 1.53737 0.00001 0.00000 -0.00017 -0.00017 1.53720 D22 -2.16232 0.00000 0.00000 0.00012 0.00012 -2.16220 D23 -3.09439 -0.00001 0.00000 0.00002 0.00002 -3.09438 D24 -0.90257 -0.00001 0.00000 0.00002 0.00002 -0.90256 D25 1.11981 0.00000 0.00000 0.00025 0.00025 1.12006 D26 0.80644 -0.00001 0.00000 0.00004 0.00004 0.80648 D27 -1.48676 0.00000 0.00000 -0.00020 -0.00020 -1.48696 D28 2.24097 0.00002 0.00000 0.00004 0.00004 2.24101 D29 -0.31525 -0.00001 0.00000 -0.00024 -0.00024 -0.31549 D30 -2.87071 0.00000 0.00000 0.00000 0.00000 -2.87071 D31 -3.10237 -0.00002 0.00000 -0.00039 -0.00039 -3.10276 D32 0.62536 -0.00001 0.00000 -0.00014 -0.00014 0.62521 D33 -1.74325 -0.00002 0.00000 -0.00053 -0.00053 -1.74378 D34 1.98415 -0.00002 0.00000 -0.00044 -0.00044 1.98371 D35 2.87140 -0.00001 0.00000 -0.00037 -0.00037 2.87104 D36 0.31561 -0.00001 0.00000 -0.00028 -0.00028 0.31533 D37 -0.62469 0.00000 0.00000 -0.00019 -0.00019 -0.62488 D38 3.10271 0.00000 0.00000 -0.00010 -0.00010 3.10261 D39 -2.24464 0.00001 0.00000 0.00012 0.00012 -2.24452 D40 1.45413 0.00002 0.00000 0.00037 0.00037 1.45450 D41 1.38641 -0.00001 0.00000 -0.00003 -0.00003 1.38638 D42 -2.31207 0.00000 0.00000 -0.00005 -0.00005 -2.31212 D43 -1.53804 0.00001 0.00000 0.00011 0.00011 -1.53793 D44 2.16117 0.00002 0.00000 0.00018 0.00018 2.16136 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-5.434297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,15) 2.7761 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(5,16) 2.5461 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(7,9) 2.7773 -DE/DX = 0.0 ! ! R11 R(8,13) 2.5459 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1931 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1841 -DE/DX = 0.0 ! ! A3 A(2,1,15) 86.7952 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5087 -DE/DX = 0.0 ! ! A5 A(3,1,15) 59.4884 -DE/DX = 0.0 ! ! A6 A(6,1,15) 106.9586 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0048 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8854 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8208 -DE/DX = 0.0 ! ! A10 A(3,5,16) 73.0208 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8647 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.015 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8184 -DE/DX = 0.0 ! ! A14 A(6,7,9) 73.4423 -DE/DX = 0.0 ! ! A15 A(6,8,13) 69.5268 -DE/DX = 0.0 ! ! A16 A(7,9,10) 86.8348 -DE/DX = 0.0 ! ! A17 A(7,9,11) 59.4757 -DE/DX = 0.0 ! ! A18 A(7,9,14) 106.917 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1915 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1982 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.4938 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0091 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8689 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8217 -DE/DX = 0.0 ! ! A25 A(8,13,11) 73.0247 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8839 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.0059 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! A29 A(1,15,14) 73.4777 -DE/DX = 0.0 ! ! A30 A(5,16,14) 69.5295 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0726 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5102 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7678 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.7946 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) 85.1478 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) -128.4147 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5121 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0989 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 35.7909 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -177.7959 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) 99.9163 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) -113.6706 -DE/DX = 0.0 ! ! D13 D(2,1,15,14) 177.3547 -DE/DX = 0.0 ! ! D14 D(3,1,15,14) 51.7467 -DE/DX = 0.0 ! ! D15 D(6,1,15,14) -64.1245 -DE/DX = 0.0 ! ! D16 D(1,3,5,16) 128.5842 -DE/DX = 0.0 ! ! D17 D(4,3,5,16) -83.322 -DE/DX = 0.0 ! ! D18 D(3,5,16,14) -46.192 -DE/DX = 0.0 ! ! D19 D(1,6,7,9) -79.4415 -DE/DX = 0.0 ! ! D20 D(8,6,7,9) 132.4835 -DE/DX = 0.0 ! ! D21 D(1,6,8,13) 88.0849 -DE/DX = 0.0 ! ! D22 D(7,6,8,13) -123.8919 -DE/DX = 0.0 ! ! D23 D(6,7,9,10) -177.2958 -DE/DX = 0.0 ! ! D24 D(6,7,9,11) -51.7137 -DE/DX = 0.0 ! ! D25 D(6,7,9,14) 64.1605 -DE/DX = 0.0 ! ! D26 D(6,8,13,11) 46.2055 -DE/DX = 0.0 ! ! D27 D(7,9,11,12) -85.1849 -DE/DX = 0.0 ! ! D28 D(7,9,11,13) 128.398 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) -18.0624 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) -164.4796 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.7526 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 35.8303 -DE/DX = 0.0 ! ! D33 D(7,9,14,15) -99.8807 -DE/DX = 0.0 ! ! D34 D(7,9,14,16) 113.6834 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 164.5192 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 18.0833 -DE/DX = 0.0 ! ! D37 D(11,9,14,15) -35.792 -DE/DX = 0.0 ! ! D38 D(11,9,14,16) 177.7721 -DE/DX = 0.0 ! ! D39 D(9,11,13,8) -128.6086 -DE/DX = 0.0 ! ! D40 D(12,11,13,8) 83.3156 -DE/DX = 0.0 ! ! D41 D(9,14,15,1) 79.4355 -DE/DX = 0.0 ! ! D42 D(16,14,15,1) -132.4718 -DE/DX = 0.0 ! ! D43 D(9,14,16,5) -88.1232 -DE/DX = 0.0 ! ! D44 D(15,14,16,5) 123.8262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191856 -0.109969 -0.882954 2 1 0 -1.496356 0.348220 0.041602 3 6 0 -1.233435 -1.495592 -0.973694 4 1 0 -1.825388 -2.047351 -0.264533 5 1 0 -1.179714 -1.953945 -1.943760 6 6 0 -0.401425 0.630408 -1.753074 7 1 0 -0.298215 0.298670 -2.769549 8 1 0 -0.359350 1.699453 -1.638489 9 6 0 1.419663 -1.265839 -1.248078 10 1 0 1.724925 -1.724054 -2.172360 11 6 0 1.460695 0.119918 -1.157552 12 1 0 2.052754 0.671840 -1.866497 13 1 0 1.406667 0.578137 -0.187418 14 6 0 0.628763 -2.006009 -0.378261 15 1 0 0.524561 -1.674180 0.638125 16 1 0 0.586768 -3.075062 -0.492844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389213 2.121225 0.000000 4 H 2.130083 2.437363 1.075990 0.000000 5 H 2.127371 3.056450 1.074245 1.801505 0.000000 6 C 1.389262 2.121171 2.412374 3.378434 2.705730 7 H 2.127163 3.056234 2.705384 3.756484 2.556021 8 H 2.130237 2.437483 3.378504 4.251537 3.756795 9 C 2.879129 3.573741 2.677126 3.479723 2.777449 10 H 3.574276 4.424093 3.200139 4.043395 2.922676 11 C 2.676617 3.199100 3.146746 4.036443 3.448302 12 H 3.479379 4.042494 4.036570 5.000028 4.165282 13 H 2.776614 2.921106 3.448002 4.164770 4.023126 14 C 2.676628 3.199189 2.020606 2.457132 2.392506 15 H 2.776063 2.920624 2.391737 2.544858 3.106276 16 H 3.479578 4.042758 2.457454 2.631883 2.546079 6 7 8 9 10 6 C 0.000000 7 H 1.074208 0.000000 8 H 1.075991 1.801452 0.000000 9 C 2.677151 2.777348 3.479980 0.000000 10 H 3.200103 2.922523 4.043466 1.075846 0.000000 11 C 2.020579 2.392540 2.457396 1.389316 2.121293 12 H 2.457148 2.545941 2.631771 2.130222 2.437485 13 H 2.392323 3.106787 2.545933 2.127302 3.056365 14 C 3.146760 3.448056 4.036706 1.389229 2.121287 15 H 3.447667 4.022603 4.164814 2.127372 3.056499 16 H 4.036733 4.165170 5.000364 2.130113 2.437498 11 12 13 14 15 11 C 0.000000 12 H 1.075991 0.000000 13 H 1.074264 1.801532 0.000000 14 C 2.412254 3.378384 2.705433 0.000000 15 H 2.705474 3.756637 2.555888 1.074248 0.000000 16 H 3.378384 4.251507 3.756512 1.075995 1.801508 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 -1.412332 0.000324 -0.277742 2 1 0 -1.803782 0.000334 -1.279853 3 6 0 -0.976935 1.206388 0.256816 4 1 0 -1.300295 2.125991 -0.198733 5 1 0 -0.822860 1.278364 1.317514 6 6 0 -0.977460 -1.205986 0.256816 7 1 0 -0.823474 -1.277657 1.317511 8 1 0 -1.301499 -2.125546 -0.198340 9 6 0 1.412729 -0.000292 0.277607 10 1 0 1.804917 -0.000453 1.279422 11 6 0 0.976761 -1.206354 -0.256757 12 1 0 1.300176 -2.126068 0.198529 13 1 0 0.822449 -1.278084 -1.317458 14 6 0 0.977329 1.205900 -0.256701 15 1 0 0.822377 1.277804 -1.317280 16 1 0 1.301446 2.125439 0.198450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907837 4.0333688 2.4715574 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50793 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12133 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48859 1.61265 1.62741 1.67684 Alpha virt. eigenvalues -- 1.77717 1.95832 2.00055 2.28240 2.30804 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303767 0.407684 0.438519 -0.044502 -0.049713 0.438377 2 H 0.407684 0.468737 -0.042374 -0.002379 0.002273 -0.042388 3 C 0.438519 -0.042374 5.373134 0.387648 0.397084 -0.112834 4 H -0.044502 -0.002379 0.387648 0.471770 -0.024074 0.003386 5 H -0.049713 0.002273 0.397084 -0.024074 0.474328 0.000552 6 C 0.438377 -0.042388 -0.112834 0.003386 0.000552 5.373049 7 H -0.049754 0.002276 0.000554 -0.000042 0.001855 0.397076 8 H -0.044471 -0.002377 0.003384 -0.000062 -0.000042 0.387650 9 C -0.052635 0.000011 -0.055758 0.001082 -0.006375 -0.055749 10 H 0.000009 0.000004 0.000215 -0.000016 0.000397 0.000218 11 C -0.055820 0.000216 -0.018454 0.000187 0.000460 0.093400 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010550 13 H -0.006396 0.000399 0.000460 -0.000011 -0.000005 -0.021004 14 C -0.055820 0.000217 0.093236 -0.010549 -0.020972 -0.018444 15 H -0.006403 0.000399 -0.021041 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010534 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049754 -0.044471 -0.052635 0.000009 -0.055820 0.001084 2 H 0.002276 -0.002377 0.000011 0.000004 0.000216 -0.000016 3 C 0.000554 0.003384 -0.055758 0.000215 -0.018454 0.000187 4 H -0.000042 -0.000062 0.001082 -0.000016 0.000187 0.000000 5 H 0.001855 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397076 0.387650 -0.055749 0.000218 0.093400 -0.010550 7 H 0.474390 -0.024077 -0.006371 0.000396 -0.020975 -0.000562 8 H -0.024077 0.471742 0.001081 -0.000016 -0.010547 -0.000291 9 C -0.006371 0.001081 5.303662 0.407694 0.438413 -0.044475 10 H 0.000396 -0.000016 0.407694 0.468708 -0.042368 -0.002378 11 C -0.020975 -0.010547 0.438413 -0.042368 5.373043 0.387638 12 H -0.000562 -0.000291 -0.044475 -0.002378 0.387638 0.471763 13 H 0.000958 -0.000562 -0.049739 0.002274 0.397084 -0.024074 14 C 0.000461 0.000187 0.438500 -0.042368 -0.112873 0.003386 15 H -0.000005 -0.000011 -0.049718 0.002273 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044487 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006396 -0.055820 -0.006403 0.001083 2 H 0.000399 0.000217 0.000399 -0.000016 3 C 0.000460 0.093236 -0.021041 -0.010534 4 H -0.000011 -0.010549 -0.000564 -0.000292 5 H -0.000005 -0.020972 0.000960 -0.000563 6 C -0.021004 -0.018444 0.000461 0.000187 7 H 0.000958 0.000461 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049739 0.438500 -0.049718 -0.044487 10 H 0.002274 -0.042368 0.002273 -0.002378 11 C 0.397084 -0.112873 0.000558 0.003386 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474424 0.000555 0.001855 -0.000042 14 C 0.000555 5.373099 0.397094 0.387650 15 H 0.001855 0.397094 0.474397 -0.024075 16 H -0.000042 0.387650 -0.024075 0.471754 Mulliken charges: 1 1 C -0.225009 2 H 0.207335 3 C -0.433426 4 H 0.218417 5 H 0.223845 6 C -0.433386 7 H 0.223831 8 H 0.218414 9 C -0.225136 10 H 0.207336 11 C -0.433350 12 H 0.218404 13 H 0.223824 14 C -0.433358 15 H 0.223861 16 H 0.218398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017675 3 C 0.008837 6 C 0.008858 9 C -0.017800 11 C 0.008879 14 C 0.008901 Electronic spatial extent (au): = 569.9015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 0.0001 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6421 ZZ= -36.8764 XY= 0.0029 XZ= 2.0260 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3223 ZZ= 2.0880 XY= 0.0029 XZ= 2.0260 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0002 ZZZ= 0.0002 XYY= -0.0028 XXY= -0.0023 XXZ= 0.0069 XZZ= -0.0036 YZZ= 0.0009 YYZ= 0.0006 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6739 YYYY= -308.2114 ZZZZ= -86.4972 XXXY= 0.0215 XXXZ= 13.2403 YYYX= 0.0117 YYYZ= -0.0058 ZZZX= 2.6563 ZZZY= 0.0007 XXYY= -111.4838 XXZZ= -73.4687 YYZZ= -68.8248 XXYZ= 0.0000 YYXZ= 4.0264 ZZXY= -0.0021 N-N= 2.317571255309D+02 E-N=-1.001855042106D+03 KE= 2.312266822311D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|FV611|11-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||ChairTS - Hessian optimisation||0,1|C,-1.1918563014,-0.1099687899,-0.8829535748 |H,-1.4963564129,0.3482196534,0.0416021504|C,-1.2334353335,-1.49559161 7,-0.9736939844|H,-1.8253877244,-2.0473508997,-0.2645328707|H,-1.17971 42226,-1.9539452046,-1.9437597296|C,-0.4014252378,0.6304080962,-1.7530 743764|H,-0.2982149134,0.2986695749,-2.7695486586|H,-0.3593496599,1.69 94532614,-1.6384893111|C,1.4196629425,-1.2658387661,-1.2480777468|H,1. 7249246664,-1.7240542605,-2.1723598519|C,1.4606947349,0.1199175539,-1. 1575518995|H,2.052754204,0.6718403589,-1.8664971269|H,1.4066670918,0.5 781367545,-0.1874178637|C,0.6287630314,-2.0060094282,-0.3782610245|H,0 .5245605395,-1.6741801723,0.638124956|H,0.5867677554,-3.075061895,-0.4 928441675||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=3.0 85e-009|RMSF=2.024e-005|Dipole=-0.0004015,0.0001248,-0.0000171|Quadrup ole=-3.4040568,1.934185,1.4698717,1.6620111,-1.7349847,0.3119653|PG=C0 1 [X(C6H10)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 12:36:22 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.chk" ------------------------------ ChairTS - Hessian optimisation ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1918563014,-0.1099687899,-0.8829535748 H,0,-1.4963564129,0.3482196534,0.0416021504 C,0,-1.2334353335,-1.495591617,-0.9736939844 H,0,-1.8253877244,-2.0473508997,-0.2645328707 H,0,-1.1797142226,-1.9539452046,-1.9437597296 C,0,-0.4014252378,0.6304080962,-1.7530743764 H,0,-0.2982149134,0.2986695749,-2.7695486586 H,0,-0.3593496599,1.6994532614,-1.6384893111 C,0,1.4196629425,-1.2658387661,-1.2480777468 H,0,1.7249246664,-1.7240542605,-2.1723598519 C,0,1.4606947349,0.1199175539,-1.1575518995 H,0,2.052754204,0.6718403589,-1.8664971269 H,0,1.4066670918,0.5781367545,-0.1874178637 C,0,0.6287630314,-2.0060094282,-0.3782610245 H,0,0.5245605395,-1.6741801723,0.638124956 H,0,0.5867677554,-3.075061895,-0.4928441675 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.7761 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(5,16) 2.5461 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.7773 calculate D2E/DX2 analytically ! ! R11 R(8,13) 2.5459 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1931 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1841 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 86.7952 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.5087 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 59.4884 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 106.9586 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.0048 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8854 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8208 calculate D2E/DX2 analytically ! ! A10 A(3,5,16) 73.0208 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.8647 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 119.015 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8184 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 73.4423 calculate D2E/DX2 analytically ! ! A15 A(6,8,13) 69.5268 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 86.8348 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 59.4757 calculate D2E/DX2 analytically ! ! A18 A(7,9,14) 106.917 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.1915 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.1982 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.4938 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0091 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8689 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8217 calculate D2E/DX2 analytically ! ! A25 A(8,13,11) 73.0247 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 118.8839 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 119.0059 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8203 calculate D2E/DX2 analytically ! ! A29 A(1,15,14) 73.4777 calculate D2E/DX2 analytically ! ! A30 A(5,16,14) 69.5295 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0726 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5102 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7678 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.7946 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) 85.1478 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) -128.4147 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5121 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0989 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 35.7909 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -177.7959 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,7) 99.9163 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,8) -113.6706 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,14) 177.3547 calculate D2E/DX2 analytically ! ! D14 D(3,1,15,14) 51.7467 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,14) -64.1245 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,16) 128.5842 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,16) -83.322 calculate D2E/DX2 analytically ! ! D18 D(3,5,16,14) -46.192 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,9) -79.4415 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,9) 132.4835 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,13) 88.0849 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,13) -123.8919 calculate D2E/DX2 analytically ! ! D23 D(6,7,9,10) -177.2958 calculate D2E/DX2 analytically ! ! D24 D(6,7,9,11) -51.7137 calculate D2E/DX2 analytically ! ! D25 D(6,7,9,14) 64.1605 calculate D2E/DX2 analytically ! ! D26 D(6,8,13,11) 46.2055 calculate D2E/DX2 analytically ! ! D27 D(7,9,11,12) -85.1849 calculate D2E/DX2 analytically ! ! D28 D(7,9,11,13) 128.398 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) -18.0624 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) -164.4796 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.7526 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 35.8303 calculate D2E/DX2 analytically ! ! D33 D(7,9,14,15) -99.8807 calculate D2E/DX2 analytically ! ! D34 D(7,9,14,16) 113.6834 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 164.5192 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 18.0833 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,15) -35.792 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,16) 177.7721 calculate D2E/DX2 analytically ! ! D39 D(9,11,13,8) -128.6086 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,8) 83.3156 calculate D2E/DX2 analytically ! ! D41 D(9,14,15,1) 79.4355 calculate D2E/DX2 analytically ! ! D42 D(16,14,15,1) -132.4718 calculate D2E/DX2 analytically ! ! D43 D(9,14,16,5) -88.1232 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,5) 123.8262 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191856 -0.109969 -0.882954 2 1 0 -1.496356 0.348220 0.041602 3 6 0 -1.233435 -1.495592 -0.973694 4 1 0 -1.825388 -2.047351 -0.264533 5 1 0 -1.179714 -1.953945 -1.943760 6 6 0 -0.401425 0.630408 -1.753074 7 1 0 -0.298215 0.298670 -2.769549 8 1 0 -0.359350 1.699453 -1.638489 9 6 0 1.419663 -1.265839 -1.248078 10 1 0 1.724925 -1.724054 -2.172360 11 6 0 1.460695 0.119918 -1.157552 12 1 0 2.052754 0.671840 -1.866497 13 1 0 1.406667 0.578137 -0.187418 14 6 0 0.628763 -2.006009 -0.378261 15 1 0 0.524561 -1.674180 0.638125 16 1 0 0.586768 -3.075062 -0.492844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389213 2.121225 0.000000 4 H 2.130083 2.437363 1.075990 0.000000 5 H 2.127371 3.056450 1.074245 1.801505 0.000000 6 C 1.389262 2.121171 2.412374 3.378434 2.705730 7 H 2.127163 3.056234 2.705384 3.756484 2.556021 8 H 2.130237 2.437483 3.378504 4.251537 3.756795 9 C 2.879129 3.573741 2.677126 3.479723 2.777449 10 H 3.574276 4.424093 3.200139 4.043395 2.922676 11 C 2.676617 3.199100 3.146746 4.036443 3.448302 12 H 3.479379 4.042494 4.036570 5.000028 4.165282 13 H 2.776614 2.921106 3.448002 4.164770 4.023126 14 C 2.676628 3.199189 2.020606 2.457132 2.392506 15 H 2.776063 2.920624 2.391737 2.544858 3.106276 16 H 3.479578 4.042758 2.457454 2.631883 2.546079 6 7 8 9 10 6 C 0.000000 7 H 1.074208 0.000000 8 H 1.075991 1.801452 0.000000 9 C 2.677151 2.777348 3.479980 0.000000 10 H 3.200103 2.922523 4.043466 1.075846 0.000000 11 C 2.020579 2.392540 2.457396 1.389316 2.121293 12 H 2.457148 2.545941 2.631771 2.130222 2.437485 13 H 2.392323 3.106787 2.545933 2.127302 3.056365 14 C 3.146760 3.448056 4.036706 1.389229 2.121287 15 H 3.447667 4.022603 4.164814 2.127372 3.056499 16 H 4.036733 4.165170 5.000364 2.130113 2.437498 11 12 13 14 15 11 C 0.000000 12 H 1.075991 0.000000 13 H 1.074264 1.801532 0.000000 14 C 2.412254 3.378384 2.705433 0.000000 15 H 2.705474 3.756637 2.555888 1.074248 0.000000 16 H 3.378384 4.251507 3.756512 1.075995 1.801508 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 -1.412332 0.000324 -0.277742 2 1 0 -1.803782 0.000334 -1.279853 3 6 0 -0.976935 1.206388 0.256816 4 1 0 -1.300295 2.125991 -0.198733 5 1 0 -0.822860 1.278364 1.317514 6 6 0 -0.977460 -1.205986 0.256816 7 1 0 -0.823474 -1.277657 1.317511 8 1 0 -1.301499 -2.125546 -0.198340 9 6 0 1.412729 -0.000292 0.277607 10 1 0 1.804917 -0.000453 1.279422 11 6 0 0.976761 -1.206354 -0.256757 12 1 0 1.300176 -2.126068 0.198529 13 1 0 0.822449 -1.278084 -1.317458 14 6 0 0.977329 1.205900 -0.256701 15 1 0 0.822377 1.277804 -1.317280 16 1 0 1.301446 2.125439 0.198450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907837 4.0333688 2.4715574 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 231.7571255309 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian.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) = -231.619322385 A.U. after 1 cycles NFock= 1 Conv=0.51D-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= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-10 5.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.48D-11 2.17D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-12 4.54D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-14 7.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 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= 6.98D-02 1.25D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 300 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 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50793 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12133 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48859 1.61265 1.62741 1.67684 Alpha virt. eigenvalues -- 1.77717 1.95832 2.00055 2.28240 2.30804 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303767 0.407684 0.438519 -0.044502 -0.049713 0.438377 2 H 0.407684 0.468737 -0.042374 -0.002379 0.002273 -0.042388 3 C 0.438519 -0.042374 5.373134 0.387648 0.397084 -0.112834 4 H -0.044502 -0.002379 0.387648 0.471770 -0.024074 0.003386 5 H -0.049713 0.002273 0.397084 -0.024074 0.474328 0.000552 6 C 0.438377 -0.042388 -0.112834 0.003386 0.000552 5.373049 7 H -0.049754 0.002276 0.000554 -0.000042 0.001855 0.397076 8 H -0.044471 -0.002377 0.003384 -0.000062 -0.000042 0.387650 9 C -0.052635 0.000011 -0.055758 0.001082 -0.006375 -0.055749 10 H 0.000009 0.000004 0.000215 -0.000016 0.000397 0.000218 11 C -0.055820 0.000216 -0.018454 0.000187 0.000460 0.093400 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010550 13 H -0.006396 0.000399 0.000460 -0.000011 -0.000005 -0.021004 14 C -0.055820 0.000217 0.093236 -0.010549 -0.020972 -0.018444 15 H -0.006403 0.000399 -0.021041 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010534 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049754 -0.044471 -0.052635 0.000009 -0.055820 0.001084 2 H 0.002276 -0.002377 0.000011 0.000004 0.000216 -0.000016 3 C 0.000554 0.003384 -0.055758 0.000215 -0.018454 0.000187 4 H -0.000042 -0.000062 0.001082 -0.000016 0.000187 0.000000 5 H 0.001855 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397076 0.387650 -0.055749 0.000218 0.093400 -0.010550 7 H 0.474390 -0.024077 -0.006371 0.000396 -0.020975 -0.000562 8 H -0.024077 0.471742 0.001081 -0.000016 -0.010547 -0.000291 9 C -0.006371 0.001081 5.303662 0.407694 0.438413 -0.044475 10 H 0.000396 -0.000016 0.407694 0.468707 -0.042368 -0.002378 11 C -0.020975 -0.010547 0.438413 -0.042368 5.373043 0.387638 12 H -0.000562 -0.000291 -0.044475 -0.002378 0.387638 0.471763 13 H 0.000958 -0.000562 -0.049739 0.002274 0.397084 -0.024074 14 C 0.000461 0.000187 0.438500 -0.042368 -0.112873 0.003386 15 H -0.000005 -0.000011 -0.049718 0.002273 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044487 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006396 -0.055820 -0.006403 0.001083 2 H 0.000399 0.000217 0.000399 -0.000016 3 C 0.000460 0.093236 -0.021041 -0.010534 4 H -0.000011 -0.010549 -0.000564 -0.000292 5 H -0.000005 -0.020972 0.000960 -0.000563 6 C -0.021004 -0.018444 0.000461 0.000187 7 H 0.000958 0.000461 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049739 0.438500 -0.049718 -0.044487 10 H 0.002274 -0.042368 0.002273 -0.002378 11 C 0.397084 -0.112873 0.000558 0.003386 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474424 0.000555 0.001855 -0.000042 14 C 0.000555 5.373099 0.397094 0.387650 15 H 0.001855 0.397094 0.474397 -0.024075 16 H -0.000042 0.387650 -0.024075 0.471754 Mulliken charges: 1 1 C -0.225009 2 H 0.207335 3 C -0.433426 4 H 0.218417 5 H 0.223845 6 C -0.433386 7 H 0.223831 8 H 0.218414 9 C -0.225136 10 H 0.207336 11 C -0.433350 12 H 0.218404 13 H 0.223824 14 C -0.433358 15 H 0.223861 16 H 0.218398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017675 3 C 0.008837 6 C 0.008858 9 C -0.017800 11 C 0.008879 14 C 0.008901 APT charges: 1 1 C -0.212292 2 H 0.027436 3 C 0.083967 4 H 0.018033 5 H -0.009669 6 C 0.084104 7 H -0.009716 8 H 0.018021 9 C -0.212492 10 H 0.027464 11 C 0.084285 12 H 0.017992 13 H -0.009754 14 C 0.084335 15 H -0.009719 16 H 0.018006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184856 3 C 0.092330 6 C 0.092409 9 C -0.185029 11 C 0.092523 14 C 0.092623 Electronic spatial extent (au): = 569.9015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 0.0001 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6421 ZZ= -36.8764 XY= 0.0029 XZ= 2.0260 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3223 ZZ= 2.0880 XY= 0.0029 XZ= 2.0260 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0002 ZZZ= 0.0002 XYY= -0.0028 XXY= -0.0023 XXZ= 0.0069 XZZ= -0.0036 YZZ= 0.0009 YYZ= 0.0006 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6739 YYYY= -308.2114 ZZZZ= -86.4972 XXXY= 0.0215 XXXZ= 13.2403 YYYX= 0.0117 YYYZ= -0.0058 ZZZX= 2.6563 ZZZY= 0.0007 XXYY= -111.4838 XXZZ= -73.4687 YYZZ= -68.8248 XXYZ= 0.0000 YYXZ= 4.0264 ZZXY= -0.0021 N-N= 2.317571255309D+02 E-N=-1.001855042043D+03 KE= 2.312266822100D+02 Exact polarizability: 64.162 0.003 70.942 5.801 -0.001 49.764 Approx polarizability: 63.867 0.002 69.194 7.398 -0.001 45.876 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 --- -817.9476 -2.7409 -0.0002 0.0001 0.0008 1.7532 Low frequencies --- 3.2177 209.5395 395.9125 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0418167 2.5566297 0.4527678 Diagonal vibrational hyperpolarizability: -0.0156618 -0.0294762 -0.0019963 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 -- -817.9476 209.5395 395.9125 Red. masses -- 9.8849 2.2191 6.7640 Frc consts -- 3.8965 0.0574 0.6247 IR Inten -- 5.8536 1.5747 0.0000 Raman Activ -- 0.0001 0.0000 16.9260 Depolar (P) -- 0.2908 0.7117 0.3833 Depolar (U) -- 0.4505 0.8316 0.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.15 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1683 422.0392 497.0927 Red. masses -- 4.3759 1.9981 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0005 6.3550 0.0000 Raman Activ -- 17.2236 0.0016 3.8804 Depolar (P) -- 0.7500 0.7373 0.5427 Depolar (U) -- 0.8571 0.8488 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 -0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0859 574.7779 876.1606 Red. masses -- 1.5776 2.6374 1.5982 Frc consts -- 0.2592 0.5134 0.7229 IR Inten -- 1.2904 0.0000 168.4144 Raman Activ -- 0.0002 36.1963 0.1848 Depolar (P) -- 0.7219 0.7495 0.7215 Depolar (U) -- 0.8385 0.8568 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.13 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.26 0.00 0.15 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 0.00 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.31 -0.03 0.09 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.12 -0.02 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 0.00 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.12 0.02 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.31 0.03 0.09 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.39 0.00 0.20 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.40 -0.02 0.14 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.16 -0.04 -0.04 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.16 0.04 -0.04 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.40 0.02 0.14 10 11 12 A A A Frequencies -- 876.6490 905.1874 909.6476 Red. masses -- 1.3947 1.1815 1.1447 Frc consts -- 0.6315 0.5704 0.5581 IR Inten -- 3.2437 30.2040 0.0026 Raman Activ -- 9.5708 0.0001 0.7408 Depolar (P) -- 0.7223 0.7386 0.7500 Depolar (U) -- 0.8388 0.8496 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.45 0.00 -0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.35 -0.01 -0.17 -0.42 -0.02 0.16 -0.21 0.11 0.26 5 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.35 0.01 -0.17 0.42 -0.02 -0.16 0.21 0.11 -0.26 9 6 0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.37 0.00 0.14 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.26 0.02 0.14 -0.42 -0.02 0.17 0.20 -0.11 -0.25 13 1 0.12 -0.05 -0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 0.12 0.05 -0.03 0.18 -0.03 -0.05 0.29 0.19 -0.07 16 1 -0.26 -0.02 0.14 0.42 -0.02 -0.17 -0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1505 1087.1870 1097.1462 Red. masses -- 1.2972 1.9465 1.2732 Frc consts -- 0.7939 1.3555 0.9030 IR Inten -- 3.4821 0.0003 38.4316 Raman Activ -- 0.0000 36.3719 0.0002 Depolar (P) -- 0.1225 0.1282 0.0689 Depolar (U) -- 0.2182 0.2273 0.1288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 -0.15 -0.22 0.14 -0.22 -0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 8 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 16 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4178 1135.3707 1137.2703 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0001 4.2872 2.7748 Raman Activ -- 3.5580 0.0000 0.0001 Depolar (P) -- 0.7500 0.4117 0.5935 Depolar (U) -- 0.8571 0.5833 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.32 0.27 0.10 0.23 0.12 0.05 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.25 -0.16 -0.10 0.31 0.27 0.10 0.24 0.12 0.06 13 1 0.22 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.02 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.25 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9104 1221.9516 1247.3098 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 20.9707 12.5781 7.7145 Depolar (P) -- 0.6642 0.0861 0.7500 Depolar (U) -- 0.7982 0.1586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.44 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1028 1367.8451 1391.5543 Red. masses -- 1.3422 1.4595 1.8723 Frc consts -- 1.2697 1.6089 2.1361 IR Inten -- 6.2046 2.9378 0.0000 Raman Activ -- 0.0001 0.0000 23.8819 Depolar (P) -- 0.1318 0.6739 0.2106 Depolar (U) -- 0.2329 0.8052 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8803 1414.4118 1575.2284 Red. masses -- 1.3654 1.9621 1.4007 Frc consts -- 1.6036 2.3128 2.0477 IR Inten -- 0.0000 1.1725 4.9124 Raman Activ -- 26.1168 0.0001 0.0000 Depolar (P) -- 0.7500 0.7193 0.6124 Depolar (U) -- 0.8571 0.8368 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9588 1677.7174 1679.4617 Red. masses -- 1.2441 1.4323 1.2232 Frc consts -- 1.8904 2.3752 2.0327 IR Inten -- 0.0000 0.1983 11.5255 Raman Activ -- 18.3214 0.0014 0.0005 Depolar (P) -- 0.7500 0.7499 0.7481 Depolar (U) -- 0.8571 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.35 -0.03 -0.07 0.32 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7040 1732.0223 3299.1964 Red. masses -- 1.2186 2.5171 1.0604 Frc consts -- 2.0281 4.4489 6.8006 IR Inten -- 0.0004 0.0000 18.9753 Raman Activ -- 18.7485 3.3390 0.1073 Depolar (P) -- 0.7470 0.7500 0.6180 Depolar (U) -- 0.8552 0.8571 0.7639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.33 -0.17 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.05 0.01 0.27 6 6 0.01 -0.05 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 7 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.24 8 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.10 -0.30 -0.16 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.31 -0.16 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.05 -0.01 0.27 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.34 -0.17 34 35 36 A A A Frequencies -- 3299.6814 3303.9968 3306.0449 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8394 6.8073 IR Inten -- 0.0430 0.0050 42.1317 Raman Activ -- 48.5803 149.0352 0.0216 Depolar (P) -- 0.7497 0.2686 0.5215 Depolar (U) -- 0.8570 0.4235 0.6855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.01 3 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 4 1 -0.10 0.31 -0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 5 1 0.05 0.01 0.31 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 0.06 -0.02 0.34 8 1 0.11 0.33 0.17 0.10 0.30 0.15 -0.11 -0.32 -0.17 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.14 0.00 0.35 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 12 1 0.12 -0.34 0.18 -0.10 0.29 -0.15 0.11 -0.31 0.16 13 1 -0.06 -0.01 -0.34 0.04 0.01 0.22 -0.05 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.31 0.04 -0.01 0.23 0.05 -0.01 0.33 16 1 -0.10 -0.31 -0.16 -0.10 -0.30 -0.15 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3316.8917 3319.4705 3372.4965 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4693 IR Inten -- 26.5725 0.0003 6.2465 Raman Activ -- 0.0035 320.0331 0.0305 Depolar (P) -- 0.7132 0.1415 0.7209 Depolar (U) -- 0.8326 0.2479 0.8378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.35 8 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.37 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.37 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 40 41 42 A A A Frequencies -- 3378.1181 3378.4975 3383.0079 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4891 7.4995 IR Inten -- 0.0133 0.0064 43.2716 Raman Activ -- 123.9451 94.0251 0.0488 Depolar (P) -- 0.6454 0.7461 0.7092 Depolar (U) -- 0.7845 0.8546 0.8299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.01 0.00 0.02 -0.07 0.00 -0.16 3 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.11 -0.32 0.15 -0.08 0.24 -0.11 -0.09 0.27 -0.13 5 1 0.07 0.03 0.40 -0.05 -0.02 -0.32 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 7 1 0.05 -0.02 0.28 0.07 -0.03 0.43 -0.06 0.03 -0.38 8 1 0.08 0.23 0.11 0.11 0.32 0.15 -0.09 -0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 11 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 12 1 -0.11 0.33 -0.16 0.07 -0.22 0.10 -0.09 0.26 -0.13 13 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.05 0.02 -0.29 -0.06 0.03 -0.42 -0.06 0.03 -0.36 16 1 -0.08 -0.24 -0.11 -0.11 -0.32 -0.15 -0.09 -0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12268 447.45257 730.20406 X 0.99990 0.00015 0.01382 Y -0.00015 1.00000 -0.00001 Z -0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11862 Rotational constants (GHZ): 4.59078 4.03337 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.7 (Joules/Mol) 95.77168 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.63 603.09 607.22 715.20 (Kelvin) 759.80 826.98 1260.60 1261.30 1302.36 1308.78 1466.33 1564.22 1578.55 1593.33 1633.54 1636.28 1676.04 1758.11 1794.60 1823.08 1968.02 2002.13 2031.38 2035.02 2266.40 2310.61 2413.86 2416.37 2418.16 2491.99 4746.80 4747.50 4753.71 4756.66 4772.26 4775.97 4852.26 4860.35 4860.90 4867.39 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 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 0.814329D-57 -57.089200 -131.452741 Total V=0 0.129373D+14 13.111843 30.191135 Vib (Bot) 0.217168D-69 -69.663204 -160.405454 Vib (Bot) 1 0.948045D+00 -0.023171 -0.053353 Vib (Bot) 2 0.451534D+00 -0.345309 -0.795104 Vib (Bot) 3 0.419166D+00 -0.377614 -0.869489 Vib (Bot) 4 0.415401D+00 -0.381533 -0.878511 Vib (Bot) 5 0.331481D+00 -0.479541 -1.104185 Vib (Bot) 6 0.303386D+00 -0.518004 -1.192749 Vib (Bot) 7 0.266500D+00 -0.574303 -1.322381 Vib (V=0) 0.345016D+01 0.537840 1.238422 Vib (V=0) 1 0.157182D+01 0.196402 0.452232 Vib (V=0) 2 0.117371D+01 0.069560 0.160168 Vib (V=0) 3 0.115246D+01 0.061625 0.141896 Vib (V=0) 4 0.115004D+01 0.060715 0.139801 Vib (V=0) 5 0.109990D+01 0.041353 0.095219 Vib (V=0) 6 0.108484D+01 0.035368 0.081437 Vib (V=0) 7 0.106659D+01 0.027997 0.064465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128294D+06 5.108206 11.762079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036321 0.000030583 -0.000003234 2 1 -0.000011462 -0.000009886 0.000002309 3 6 -0.000000339 -0.000009863 -0.000001017 4 1 -0.000001264 -0.000004126 -0.000003968 5 1 0.000004680 0.000015048 0.000001183 6 6 0.000035499 -0.000040174 0.000010188 7 1 0.000018090 -0.000003969 -0.000027836 8 1 0.000009149 -0.000006382 0.000017562 9 6 -0.000047322 0.000059253 -0.000008874 10 1 -0.000005878 -0.000008409 0.000002715 11 6 -0.000019421 0.000021077 -0.000004857 12 1 0.000014938 -0.000002276 0.000009811 13 1 0.000001998 0.000001556 -0.000022283 14 6 0.000005280 -0.000033016 0.000030075 15 1 0.000047246 -0.000011376 -0.000005145 16 1 -0.000014874 0.000001959 0.000003370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059253 RMS 0.000020244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027996 RMS 0.000010300 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 --- -0.09241 0.00603 0.01079 0.01469 0.01608 Eigenvalues --- 0.01748 0.01935 0.02171 0.02414 0.02813 Eigenvalues --- 0.02819 0.03188 0.03497 0.04317 0.04708 Eigenvalues --- 0.06371 0.06512 0.09482 0.09802 0.10381 Eigenvalues --- 0.10854 0.11508 0.11601 0.13258 0.13535 Eigenvalues --- 0.14349 0.17106 0.18336 0.31353 0.34385 Eigenvalues --- 0.34651 0.35562 0.35936 0.38988 0.39014 Eigenvalues --- 0.39153 0.39340 0.39807 0.41758 0.49134 Eigenvalues --- 0.49152 0.54502 Eigenvectors required to have negative eigenvalues: R11 R7 D6 D28 D16 1 0.23232 -0.23230 -0.22784 -0.22777 0.22394 D39 R13 R2 R3 R14 1 0.22388 -0.17788 0.17776 -0.16281 0.16278 Angle between quadratic step and forces= 52.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027542 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62523 0.00000 0.00000 0.00010 0.00010 2.62534 R3 2.62533 0.00002 0.00000 0.00001 0.00001 2.62534 R4 5.24600 0.00002 0.00000 0.00153 0.00153 5.24753 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R7 4.81139 0.00001 0.00000 -0.00079 -0.00079 4.81060 R8 2.02996 0.00002 0.00000 0.00006 0.00006 2.03002 R9 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R10 5.24843 -0.00003 0.00000 -0.00090 -0.00090 5.24753 R11 4.81112 -0.00002 0.00000 -0.00051 -0.00051 4.81060 R12 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R13 2.62543 0.00000 0.00000 -0.00009 -0.00009 2.62534 R14 2.62526 0.00001 0.00000 0.00008 0.00008 2.62534 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R17 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03002 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A2 2.06270 0.00001 0.00000 0.00013 0.00013 2.06283 A3 1.51486 0.00000 0.00000 0.00034 0.00034 1.51520 A4 2.10327 -0.00001 0.00000 -0.00013 -0.00013 2.10314 A5 1.03827 0.00000 0.00000 -0.00013 -0.00013 1.03813 A6 1.86678 -0.00001 0.00000 -0.00038 -0.00038 1.86640 A7 2.07703 0.00001 0.00000 0.00005 0.00005 2.07707 A8 2.07494 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A9 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A10 1.27445 0.00000 0.00000 0.00005 0.00005 1.27451 A11 2.07458 0.00001 0.00000 0.00016 0.00016 2.07474 A12 2.07720 -0.00001 0.00000 -0.00013 -0.00013 2.07707 A13 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A14 1.28181 -0.00002 0.00000 0.00004 0.00004 1.28185 A15 1.21347 0.00001 0.00000 0.00016 0.00016 1.21363 A16 1.51555 -0.00001 0.00000 -0.00035 -0.00035 1.51520 A17 1.03805 0.00001 0.00000 0.00009 0.00009 1.03813 A18 1.86605 0.00002 0.00000 0.00035 0.00035 1.86640 A19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A20 2.06295 -0.00001 0.00000 -0.00012 -0.00012 2.06283 A21 2.10301 0.00002 0.00000 0.00013 0.00013 2.10314 A22 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A23 2.07465 -0.00001 0.00000 0.00009 0.00009 2.07474 A24 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A25 1.27452 -0.00001 0.00000 -0.00001 -0.00001 1.27451 A26 2.07492 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A27 2.07704 0.00001 0.00000 0.00003 0.00003 2.07707 A28 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A29 1.28243 -0.00001 0.00000 -0.00058 -0.00058 1.28185 A30 1.21352 0.00000 0.00000 0.00011 0.00011 1.21363 D1 0.31543 0.00000 0.00000 0.00014 0.00014 0.31556 D2 2.87125 0.00000 0.00000 -0.00021 -0.00021 2.87103 D3 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268 D4 -0.62473 0.00000 0.00000 -0.00030 -0.00030 -0.62503 D5 1.48611 0.00001 0.00000 0.00054 0.00054 1.48665 D6 -2.24126 0.00001 0.00000 0.00019 0.00019 -2.24107 D7 -2.87128 0.00001 0.00000 0.00024 0.00024 -2.87103 D8 -0.31589 0.00000 0.00000 0.00032 0.00032 -0.31556 D9 0.62467 0.00001 0.00000 0.00036 0.00036 0.62503 D10 -3.10312 0.00000 0.00000 0.00044 0.00044 -3.10268 D11 1.74387 0.00001 0.00000 0.00001 0.00001 1.74388 D12 -1.98393 0.00000 0.00000 0.00009 0.00009 -1.98384 D13 3.09542 -0.00001 0.00000 -0.00057 -0.00057 3.09485 D14 0.90315 -0.00001 0.00000 -0.00034 -0.00034 0.90281 D15 -1.11918 0.00000 0.00000 -0.00037 -0.00037 -1.11955 D16 2.24422 0.00000 0.00000 0.00024 0.00024 2.24446 D17 -1.45424 0.00000 0.00000 -0.00006 -0.00006 -1.45430 D18 -0.80620 -0.00001 0.00000 -0.00011 -0.00011 -0.80631 D19 -1.38652 -0.00001 0.00000 -0.00010 -0.00010 -1.38661 D20 2.31227 0.00000 0.00000 -0.00013 -0.00013 2.31215 D21 1.53737 0.00001 0.00000 0.00020 0.00020 1.53758 D22 -2.16232 0.00000 0.00000 0.00033 0.00033 -2.16199 D23 -3.09439 -0.00001 0.00000 -0.00046 -0.00046 -3.09486 D24 -0.90257 -0.00001 0.00000 -0.00024 -0.00024 -0.90281 D25 1.11981 0.00000 0.00000 -0.00026 -0.00026 1.11955 D26 0.80644 -0.00001 0.00000 -0.00013 -0.00013 0.80631 D27 -1.48676 0.00000 0.00000 0.00011 0.00011 -1.48665 D28 2.24097 0.00002 0.00000 0.00010 0.00010 2.24107 D29 -0.31525 -0.00001 0.00000 -0.00032 -0.00032 -0.31556 D30 -2.87071 0.00000 0.00000 -0.00032 -0.00032 -2.87103 D31 -3.10237 -0.00002 0.00000 -0.00032 -0.00032 -3.10268 D32 0.62536 -0.00001 0.00000 -0.00032 -0.00032 0.62503 D33 -1.74325 -0.00002 0.00000 -0.00063 -0.00063 -1.74388 D34 1.98415 -0.00002 0.00000 -0.00031 -0.00031 1.98384 D35 2.87140 -0.00001 0.00000 -0.00037 -0.00037 2.87103 D36 0.31561 -0.00001 0.00000 -0.00005 -0.00005 0.31556 D37 -0.62469 0.00000 0.00000 -0.00034 -0.00034 -0.62503 D38 3.10271 0.00000 0.00000 -0.00002 -0.00002 3.10268 D39 -2.24464 0.00001 0.00000 0.00018 0.00018 -2.24446 D40 1.45413 0.00002 0.00000 0.00017 0.00017 1.45430 D41 1.38641 -0.00001 0.00000 0.00020 0.00020 1.38661 D42 -2.31207 0.00000 0.00000 -0.00008 -0.00008 -2.31215 D43 -1.53804 0.00001 0.00000 0.00046 0.00046 -1.53758 D44 2.16117 0.00002 0.00000 0.00081 0.00081 2.16199 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001290 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-9.290536D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,15) 2.7761 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(5,16) 2.5461 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(7,9) 2.7773 -DE/DX = 0.0 ! ! R11 R(8,13) 2.5459 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1931 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1841 -DE/DX = 0.0 ! ! A3 A(2,1,15) 86.7952 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5087 -DE/DX = 0.0 ! ! A5 A(3,1,15) 59.4884 -DE/DX = 0.0 ! ! A6 A(6,1,15) 106.9586 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0048 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8854 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8208 -DE/DX = 0.0 ! ! A10 A(3,5,16) 73.0208 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8647 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.015 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8184 -DE/DX = 0.0 ! ! A14 A(6,7,9) 73.4423 -DE/DX = 0.0 ! ! A15 A(6,8,13) 69.5268 -DE/DX = 0.0 ! ! A16 A(7,9,10) 86.8348 -DE/DX = 0.0 ! ! A17 A(7,9,11) 59.4757 -DE/DX = 0.0 ! ! A18 A(7,9,14) 106.917 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1915 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1982 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.4938 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0091 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8689 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8217 -DE/DX = 0.0 ! ! A25 A(8,13,11) 73.0247 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8839 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.0059 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! A29 A(1,15,14) 73.4777 -DE/DX = 0.0 ! ! A30 A(5,16,14) 69.5295 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0726 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5102 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7678 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.7946 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) 85.1478 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) -128.4147 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5121 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0989 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 35.7909 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -177.7959 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) 99.9163 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) -113.6706 -DE/DX = 0.0 ! ! D13 D(2,1,15,14) 177.3547 -DE/DX = 0.0 ! ! D14 D(3,1,15,14) 51.7467 -DE/DX = 0.0 ! ! D15 D(6,1,15,14) -64.1245 -DE/DX = 0.0 ! ! D16 D(1,3,5,16) 128.5842 -DE/DX = 0.0 ! ! D17 D(4,3,5,16) -83.322 -DE/DX = 0.0 ! ! D18 D(3,5,16,14) -46.192 -DE/DX = 0.0 ! ! D19 D(1,6,7,9) -79.4415 -DE/DX = 0.0 ! ! D20 D(8,6,7,9) 132.4835 -DE/DX = 0.0 ! ! D21 D(1,6,8,13) 88.0849 -DE/DX = 0.0 ! ! D22 D(7,6,8,13) -123.8919 -DE/DX = 0.0 ! ! D23 D(6,7,9,10) -177.2958 -DE/DX = 0.0 ! ! D24 D(6,7,9,11) -51.7137 -DE/DX = 0.0 ! ! D25 D(6,7,9,14) 64.1605 -DE/DX = 0.0 ! ! D26 D(6,8,13,11) 46.2055 -DE/DX = 0.0 ! ! D27 D(7,9,11,12) -85.1849 -DE/DX = 0.0 ! ! D28 D(7,9,11,13) 128.398 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) -18.0624 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) -164.4796 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.7526 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 35.8303 -DE/DX = 0.0 ! ! D33 D(7,9,14,15) -99.8807 -DE/DX = 0.0 ! ! D34 D(7,9,14,16) 113.6834 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 164.5192 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 18.0833 -DE/DX = 0.0 ! ! D37 D(11,9,14,15) -35.792 -DE/DX = 0.0 ! ! D38 D(11,9,14,16) 177.7721 -DE/DX = 0.0 ! ! D39 D(9,11,13,8) -128.6086 -DE/DX = 0.0 ! ! D40 D(12,11,13,8) 83.3156 -DE/DX = 0.0 ! ! D41 D(9,14,15,1) 79.4355 -DE/DX = 0.0 ! ! D42 D(16,14,15,1) -132.4718 -DE/DX = 0.0 ! ! D43 D(9,14,16,5) -88.1232 -DE/DX = 0.0 ! ! D44 D(15,14,16,5) 123.8262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|FV611|11-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cha irTS - Hessian optimisation||0,1|C,-1.1918563014,-0.1099687899,-0.8829 535748|H,-1.4963564129,0.3482196534,0.0416021504|C,-1.2334353335,-1.49 5591617,-0.9736939844|H,-1.8253877244,-2.0473508997,-0.2645328707|H,-1 .1797142226,-1.9539452046,-1.9437597296|C,-0.4014252378,0.6304080962,- 1.7530743764|H,-0.2982149134,0.2986695749,-2.7695486586|H,-0.359349659 9,1.6994532614,-1.6384893111|C,1.4196629425,-1.2658387661,-1.248077746 8|H,1.7249246664,-1.7240542605,-2.1723598519|C,1.4606947349,0.11991755 39,-1.1575518995|H,2.052754204,0.6718403589,-1.8664971269|H,1.40666709 18,0.5781367545,-0.1874178637|C,0.6287630314,-2.0060094282,-0.37826102 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 12:36:27 2014.