Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4884. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\Chai rTS_OPT_3-21G_guess1.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.08204 -0.42421 0.92088 C 0.21648 1.20226 -0.12116 H 0.83605 1.94414 0.34296 H -0.50617 1.53993 -0.84032 C -0.34242 -1.16367 -0.4495 H -1.09728 -0.94371 -1.18109 H -0.20693 -2.19052 -0.17222 C 0.34093 -0.1445 0.19319 H 0.40037 0.30419 -2.92031 C 1.26784 -1.34593 -1.9374 H 0.69098 -2.07818 -2.46722 H 2.00734 -1.70384 -1.24567 C 1.86647 1.00236 -1.56253 H 2.63157 0.76225 -0.84811 H 1.67443 2.04022 -1.75131 C 1.15506 0.00423 -2.21499 Add virtual bond connecting atoms C10 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and C2 Dist= 4.43D+00. Add virtual bond connecting atoms H15 and H3 Dist= 4.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.3421 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.2579 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.074 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3852 calculate D2E/DX2 analytically ! ! R11 R(5,10) 2.2 calculate D2E/DX2 analytically ! ! R12 R(9,16) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.074 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.383 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.074 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3885 calculate D2E/DX2 analytically ! ! A1 A(3,2,4) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(3,2,8) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(3,2,13) 85.0137 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 121.1212 calculate D2E/DX2 analytically ! ! A5 A(4,2,13) 95.4226 calculate D2E/DX2 analytically ! ! A6 A(4,2,15) 80.8103 calculate D2E/DX2 analytically ! ! A7 A(8,2,13) 89.5973 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 116.6667 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(6,5,8) 120.8046 calculate D2E/DX2 analytically ! ! A11 A(6,5,10) 94.0549 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 121.4874 calculate D2E/DX2 analytically ! ! A13 A(7,5,10) 90.1757 calculate D2E/DX2 analytically ! ! A14 A(8,5,10) 90.7831 calculate D2E/DX2 analytically ! ! A15 A(1,8,2) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(1,8,5) 117.5461 calculate D2E/DX2 analytically ! ! A17 A(2,8,5) 124.3585 calculate D2E/DX2 analytically ! ! A18 A(5,10,11) 89.8268 calculate D2E/DX2 analytically ! ! A19 A(5,10,12) 95.508 calculate D2E/DX2 analytically ! ! A20 A(5,10,16) 89.7241 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 121.5773 calculate D2E/DX2 analytically ! ! A23 A(12,10,16) 120.7151 calculate D2E/DX2 analytically ! ! A24 A(2,13,14) 96.8221 calculate D2E/DX2 analytically ! ! A25 A(2,13,16) 89.3651 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 117.4591 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 121.1212 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 121.4197 calculate D2E/DX2 analytically ! ! A29 A(3,15,13) 82.0686 calculate D2E/DX2 analytically ! ! A30 A(9,16,10) 117.4565 calculate D2E/DX2 analytically ! ! A31 A(9,16,13) 117.8473 calculate D2E/DX2 analytically ! ! A32 A(10,16,13) 124.4484 calculate D2E/DX2 analytically ! ! D1 D(3,2,8,1) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,2,8,5) -174.1234 calculate D2E/DX2 analytically ! ! D3 D(4,2,8,1) 180.0 calculate D2E/DX2 analytically ! ! D4 D(4,2,8,5) 5.8766 calculate D2E/DX2 analytically ! ! D5 D(13,2,8,1) 83.9067 calculate D2E/DX2 analytically ! ! D6 D(13,2,8,5) -90.2167 calculate D2E/DX2 analytically ! ! D7 D(15,2,8,1) 84.5801 calculate D2E/DX2 analytically ! ! D8 D(15,2,8,5) -89.5433 calculate D2E/DX2 analytically ! ! D9 D(3,2,13,14) 57.2871 calculate D2E/DX2 analytically ! ! D10 D(3,2,13,16) 178.5685 calculate D2E/DX2 analytically ! ! D11 D(4,2,13,14) 174.4593 calculate D2E/DX2 analytically ! ! D12 D(4,2,13,16) -64.2593 calculate D2E/DX2 analytically ! ! D13 D(8,2,13,14) -64.3078 calculate D2E/DX2 analytically ! ! D14 D(8,2,13,16) 56.9737 calculate D2E/DX2 analytically ! ! D15 D(13,3,15,2) 58.4504 calculate D2E/DX2 analytically ! ! D16 D(6,5,8,1) 179.6368 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,2) -6.2235 calculate D2E/DX2 analytically ! ! D18 D(7,5,8,1) 5.514 calculate D2E/DX2 analytically ! ! D19 D(7,5,8,2) 179.6537 calculate D2E/DX2 analytically ! ! D20 D(10,5,8,1) -85.1717 calculate D2E/DX2 analytically ! ! D21 D(10,5,8,2) 88.9679 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,11) -54.8226 calculate D2E/DX2 analytically ! ! D23 D(6,5,10,12) -172.4012 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,16) 66.7563 calculate D2E/DX2 analytically ! ! D25 D(7,5,10,11) 62.7255 calculate D2E/DX2 analytically ! ! D26 D(7,5,10,12) -54.8531 calculate D2E/DX2 analytically ! ! D27 D(7,5,10,16) -175.6956 calculate D2E/DX2 analytically ! ! D28 D(8,5,10,11) -175.7808 calculate D2E/DX2 analytically ! ! D29 D(8,5,10,12) 66.6406 calculate D2E/DX2 analytically ! ! D30 D(8,5,10,16) -54.2019 calculate D2E/DX2 analytically ! ! D31 D(5,10,16,9) -84.1168 calculate D2E/DX2 analytically ! ! D32 D(5,10,16,13) 90.0261 calculate D2E/DX2 analytically ! ! D33 D(11,10,16,9) 5.5103 calculate D2E/DX2 analytically ! ! D34 D(11,10,16,13) 179.6533 calculate D2E/DX2 analytically ! ! D35 D(12,10,16,9) 179.6378 calculate D2E/DX2 analytically ! ! D36 D(12,10,16,13) -6.2192 calculate D2E/DX2 analytically ! ! D37 D(14,13,15,3) -70.1539 calculate D2E/DX2 analytically ! ! D38 D(16,13,15,3) 109.8461 calculate D2E/DX2 analytically ! ! D39 D(2,13,16,9) 82.4105 calculate D2E/DX2 analytically ! ! D40 D(2,13,16,10) -91.7115 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,9) 180.0 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,10) 5.878 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,9) 0.0 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,10) -174.122 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 1 0 1.082040 -0.424207 0.920883 2 6 0 0.216476 1.202257 -0.121156 3 1 0 0.836051 1.944141 0.342959 4 1 0 -0.506175 1.539928 -0.840319 5 6 0 -0.342416 -1.163671 -0.449497 6 1 0 -1.097281 -0.943708 -1.181094 7 1 0 -0.206928 -2.190525 -0.172222 8 6 0 0.340931 -0.144503 0.193194 9 1 0 0.400370 0.304194 -2.920306 10 6 0 1.267843 -1.345930 -1.937398 11 1 0 0.690975 -2.078176 -2.467215 12 1 0 2.007337 -1.703843 -1.245671 13 6 0 1.866469 1.002359 -1.562531 14 1 0 2.631573 0.762245 -0.848108 15 1 0 1.674433 2.040219 -1.751307 16 6 0 1.155064 0.004229 -2.214992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.116704 0.000000 3 H 2.450220 1.072226 0.000000 4 H 3.079300 1.073983 1.834422 0.000000 5 C 2.110408 2.453117 3.416908 2.736605 0.000000 6 H 3.072073 2.730310 3.794757 2.575652 1.073983 7 H 2.444626 3.419481 4.295192 3.801602 1.072226 8 C 1.075644 1.388549 2.151745 2.150126 1.385177 9 H 3.968624 2.945433 3.678062 2.583642 2.968375 10 C 3.008964 3.301116 4.026293 3.560743 2.200000 11 H 3.790483 4.060836 4.908886 4.143747 2.444464 12 H 2.680970 3.594042 4.147703 4.123603 2.539097 13 C 2.969472 2.200000 2.362119 2.537717 3.287811 14 H 2.634018 2.560228 2.457523 3.232695 3.565481 15 H 3.683059 2.342053 2.257890 2.415624 4.003411 16 C 3.165850 2.588508 3.226165 2.647227 2.592953 6 7 8 9 10 6 H 0.000000 7 H 1.834422 0.000000 8 C 2.143793 2.149391 0.000000 9 H 2.612485 3.760904 3.146226 0.000000 10 C 2.515470 2.450334 2.615724 2.107493 0.000000 11 H 2.477698 2.466951 3.307477 2.442423 1.072226 12 H 3.196972 2.508410 2.697922 3.069032 1.073983 13 C 3.566019 4.052955 2.593285 2.116704 2.452211 14 H 4.114063 4.151236 2.674611 3.079300 2.736917 15 H 4.112343 4.892057 3.214393 2.450220 3.415545 16 C 2.653411 3.293156 2.546428 1.075644 1.383006 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 3.419055 2.728328 0.000000 14 H 3.802029 2.574746 1.073983 0.000000 15 H 4.294286 3.792690 1.072226 1.834422 0.000000 16 C 2.148349 2.140902 1.388549 2.150126 2.151745 16 16 C 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 1 0 0.112894 1.356915 1.458768 2 6 0 1.299451 0.981112 -0.253333 3 1 0 2.225007 0.945716 0.286815 4 1 0 1.340080 0.830287 -1.315897 5 6 0 -1.147213 1.156178 -0.222201 6 1 0 -1.228395 1.019830 -1.284397 7 1 0 -2.052046 1.338329 0.323478 8 6 0 0.092554 1.212871 0.393006 9 1 0 -0.082752 -1.321221 -1.463438 10 6 0 -1.303396 -0.992665 0.222861 11 1 0 -2.224402 -1.035764 -0.324457 12 1 0 -1.365627 -0.873002 1.288341 13 6 0 1.143311 -1.153917 0.253889 14 1 0 1.203727 -1.036577 1.319732 15 1 0 2.065246 -1.231934 -0.287976 16 6 0 -0.083663 -1.202343 -0.394384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3804334 4.1763809 2.5212634 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 231.9650765928 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= 9.61D-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=4724716. 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) = -231.573017617 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0016 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=4701077. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 6.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 6.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-08 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 5.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.23D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 302 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 -- -11.17296 -11.17173 -11.16991 -11.16916 -11.15286 Alpha occ. eigenvalues -- -11.15211 -1.10085 -1.02656 -0.95337 -0.87215 Alpha occ. eigenvalues -- -0.76156 -0.75782 -0.65234 -0.63668 -0.61439 Alpha occ. eigenvalues -- -0.58336 -0.54448 -0.51569 -0.50372 -0.49709 Alpha occ. eigenvalues -- -0.49105 -0.28488 -0.28370 Alpha virt. eigenvalues -- 0.13819 0.19798 0.26953 0.27149 0.27891 Alpha virt. eigenvalues -- 0.29840 0.32636 0.33598 0.37142 0.37380 Alpha virt. eigenvalues -- 0.38309 0.38412 0.43188 0.52814 0.55930 Alpha virt. eigenvalues -- 0.57829 0.61412 0.88419 0.89028 0.90598 Alpha virt. eigenvalues -- 0.95327 0.95596 1.00334 1.05044 1.06217 Alpha virt. eigenvalues -- 1.06684 1.09365 1.11721 1.12599 1.18348 Alpha virt. eigenvalues -- 1.22526 1.29452 1.30008 1.32784 1.34962 Alpha virt. eigenvalues -- 1.35120 1.37820 1.41781 1.42124 1.42703 Alpha virt. eigenvalues -- 1.48332 1.57828 1.59024 1.62246 1.73896 Alpha virt. eigenvalues -- 1.82863 1.83330 2.15330 2.18248 2.24703 Alpha virt. eigenvalues -- 2.72337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.457197 -0.039172 -0.001347 0.001883 -0.039826 0.001964 2 C -0.039172 5.359228 0.391665 0.397418 -0.095489 0.001794 3 H -0.001347 0.391665 0.454861 -0.020676 0.002502 0.000010 4 H 0.001883 0.397418 -0.020676 0.461158 0.001694 0.001508 5 C -0.039826 -0.095489 0.002502 0.001694 5.353013 0.398187 6 H 0.001964 0.001794 0.000010 0.001508 0.398187 0.463827 7 H -0.001401 0.002456 -0.000047 0.000007 0.392952 -0.020073 8 C 0.405414 0.469614 -0.045444 -0.050273 0.458641 -0.051876 9 H 0.000014 0.000549 0.000011 0.000728 0.000277 0.000685 10 C 0.000365 -0.017502 0.000101 0.000374 0.062045 -0.011401 11 H 0.000001 0.000106 0.000000 -0.000002 -0.008704 -0.000383 12 H 0.000593 0.000413 -0.000001 0.000006 -0.010206 0.000604 13 C 0.000633 0.045162 -0.009591 -0.010501 -0.018359 0.000456 14 H 0.000641 -0.009476 -0.000382 0.000581 0.000374 0.000006 15 H 0.000007 -0.010396 -0.001710 -0.000480 0.000122 -0.000003 16 C 0.000803 -0.063365 0.000700 -0.002508 -0.062773 -0.002755 7 8 9 10 11 12 1 H -0.001401 0.405414 0.000014 0.000365 0.000001 0.000593 2 C 0.002456 0.469614 0.000549 -0.017502 0.000106 0.000413 3 H -0.000047 -0.045444 0.000011 0.000101 0.000000 -0.000001 4 H 0.000007 -0.050273 0.000728 0.000374 -0.000002 0.000006 5 C 0.392952 0.458641 0.000277 0.062045 -0.008704 -0.010206 6 H -0.020073 -0.051876 0.000685 -0.011401 -0.000383 0.000604 7 H 0.452235 -0.045049 0.000004 -0.008258 -0.000781 -0.000357 8 C -0.045049 5.340943 0.000836 -0.059628 0.000614 -0.002102 9 H 0.000004 0.000836 0.457801 -0.040361 -0.001408 0.001994 10 C -0.008258 -0.059628 -0.040361 5.348897 0.393177 0.397956 11 H -0.000781 0.000614 -0.001408 0.393177 0.452645 -0.020001 12 H -0.000357 -0.002102 0.001994 0.397956 -0.020001 0.462490 13 C 0.000109 -0.063473 -0.039117 -0.095231 0.002456 0.001712 14 H -0.000001 -0.002067 0.001889 0.001641 0.000006 0.001535 15 H 0.000000 0.000629 -0.001343 0.002514 -0.000048 0.000010 16 C 0.000611 -0.117879 0.405289 0.457512 -0.045410 -0.052106 13 14 15 16 1 H 0.000633 0.000641 0.000007 0.000803 2 C 0.045162 -0.009476 -0.010396 -0.063365 3 H -0.009591 -0.000382 -0.001710 0.000700 4 H -0.010501 0.000581 -0.000480 -0.002508 5 C -0.018359 0.000374 0.000122 -0.062773 6 H 0.000456 0.000006 -0.000003 -0.002755 7 H 0.000109 -0.000001 0.000000 0.000611 8 C -0.063473 -0.002067 0.000629 -0.117879 9 H -0.039117 0.001889 -0.001343 0.405289 10 C -0.095231 0.001641 0.002514 0.457512 11 H 0.002456 0.000006 -0.000048 -0.045410 12 H 0.001712 0.001535 0.000010 -0.052106 13 C 5.358135 0.397383 0.392092 0.470575 14 H 0.397383 0.460473 -0.020614 -0.050355 15 H 0.392092 -0.020614 0.455961 -0.045767 16 C 0.470575 -0.050355 -0.045767 5.346876 Mulliken charges: 1 1 H 0.212229 2 C -0.433004 3 H 0.229348 4 H 0.219084 5 C -0.434453 6 H 0.217450 7 H 0.227595 8 C -0.238900 9 H 0.212153 10 C -0.432201 11 H 0.227732 12 H 0.217460 13 C -0.432439 14 H 0.218367 15 H 0.229026 16 C -0.239447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.015428 5 C 0.010592 8 C -0.026671 10 C 0.012991 13 C 0.014954 16 C -0.027294 APT charges: 1 1 H 0.435316 2 C -0.831654 3 H 0.485446 4 H 0.371212 5 C -0.877010 6 H 0.367676 7 H 0.511191 8 C -0.464733 9 H 0.430352 10 C -0.876947 11 H 0.509669 12 H 0.372912 13 C -0.834135 14 H 0.376376 15 H 0.479865 16 C -0.455535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.025004 5 C 0.001857 8 C -0.029418 10 C 0.005633 13 C 0.022106 16 C -0.025183 Electronic spatial extent (au): = 564.6386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0484 Y= -0.0099 Z= 0.0065 Tot= 0.0498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0511 YY= -47.5739 ZZ= -35.8437 XY= -0.8213 XZ= 0.0476 YZ= 0.7149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4384 YY= -8.0843 ZZ= 3.6459 XY= -0.8213 XZ= 0.0476 YZ= 0.7149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1424 YYY= 0.2512 ZZZ= 0.0450 XYY= -0.9845 XXY= -0.1031 XXZ= -0.0081 XZZ= 0.0343 YZZ= -0.0740 YYZ= 0.3079 XYZ= -0.1762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.9544 YYYY= -396.6942 ZZZZ= -91.3374 XXXY= -3.3963 XXXZ= 0.8187 YYYX= -3.5588 YYYZ= 3.7339 ZZZX= 0.0727 ZZZY= 1.1120 XXYY= -117.7293 XXZZ= -69.5342 YYZZ= -72.7817 XXYZ= 3.7591 YYXZ= -0.2712 ZZXY= -0.3935 N-N= 2.319650765928D+02 E-N=-1.002142175995D+03 KE= 2.312027795460D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.146 -1.113 62.091 -0.275 -3.697 50.393 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 1 -0.000658223 0.000719629 0.000659466 2 6 0.029134572 -0.030311149 -0.008348494 3 1 -0.010872081 0.000958206 0.011349278 4 1 -0.003867357 0.001063536 0.007054141 5 6 0.033337026 0.010110350 -0.007686615 6 1 -0.004977569 -0.001195174 0.007158463 7 1 -0.006770221 0.001403213 0.006668716 8 6 -0.049213172 0.010093171 0.047693172 9 1 0.000964850 0.000695934 -0.000541399 10 6 -0.025007177 0.020455569 0.014045643 11 1 0.007058613 0.000072674 -0.006692246 12 1 0.003600978 -0.001262649 -0.006694266 13 6 -0.039724470 -0.014401751 0.001945064 14 1 0.003632210 0.001024928 -0.006041074 15 1 0.011181540 -0.000957326 -0.012101089 16 6 0.052180482 0.001530836 -0.048468760 ------------------------------------------------------------------- Cartesian Forces: Max 0.052180482 RMS 0.018806448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024128653 RMS 0.007739335 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 --- -0.05804 0.00604 0.00887 0.01186 0.01323 Eigenvalues --- 0.01612 0.01739 0.02238 0.02659 0.03111 Eigenvalues --- 0.03610 0.03838 0.04411 0.04500 0.05474 Eigenvalues --- 0.06076 0.06173 0.06251 0.07016 0.07139 Eigenvalues --- 0.07394 0.08688 0.10245 0.11469 0.14181 Eigenvalues --- 0.14677 0.15075 0.17736 0.33886 0.36422 Eigenvalues --- 0.38216 0.38997 0.39032 0.39678 0.39754 Eigenvalues --- 0.39854 0.39909 0.40309 0.40494 0.44779 Eigenvalues --- 0.49250 0.54383 Eigenvectors required to have negative eigenvalues: R11 R5 D44 D43 R6 1 0.54057 -0.41503 -0.22740 -0.19441 -0.18092 D2 D38 D33 D18 D1 1 -0.18092 0.17567 -0.17029 -0.16569 -0.16024 RFO step: Lambda0=4.530699832D-06 Lambda=-4.11112431D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.05685944 RMS(Int)= 0.00325051 Iteration 2 RMS(Cart)= 0.00252140 RMS(Int)= 0.00220127 Iteration 3 RMS(Cart)= 0.00000701 RMS(Int)= 0.00220127 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00220127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00019 0.00000 -0.00102 -0.00102 2.03166 R2 2.02621 -0.00501 0.00000 -0.00352 -0.00395 2.02226 R3 2.02953 -0.00179 0.00000 -0.00399 -0.00399 2.02554 R4 2.62398 -0.01863 0.00000 -0.02147 -0.02177 2.60221 R5 4.15740 0.01117 0.00000 -0.05341 -0.04906 4.10834 R6 4.42584 0.00881 0.00000 0.06869 0.06758 4.49342 R7 4.26679 0.01237 0.00000 0.15562 0.15357 4.42037 R8 2.02953 -0.00162 0.00000 -0.00365 -0.00365 2.02589 R9 2.02621 -0.00047 0.00000 0.00121 0.00121 2.02743 R10 2.61761 -0.01356 0.00000 -0.01033 -0.01079 2.60682 R11 4.15740 0.02413 0.00000 -0.01791 -0.01901 4.13839 R12 2.03267 -0.00013 0.00000 -0.00100 -0.00100 2.03167 R13 2.02621 -0.00054 0.00000 0.00116 0.00116 2.02737 R14 2.02953 -0.00141 0.00000 -0.00356 -0.00356 2.02598 R15 2.61350 -0.01255 0.00000 -0.00615 -0.00584 2.60766 R16 2.02953 -0.00166 0.00000 -0.00306 -0.00306 2.02647 R17 2.02621 -0.00644 0.00000 -0.00730 -0.00656 2.01965 R18 2.62398 -0.02020 0.00000 -0.02244 -0.02198 2.60200 A1 2.05005 -0.00109 0.00000 -0.00952 -0.01138 2.03867 A2 2.11917 -0.00325 0.00000 0.00234 -0.00233 2.11684 A3 1.48377 0.00424 0.00000 0.07130 0.07106 1.55483 A4 2.11396 0.00433 0.00000 0.00718 0.00325 2.11721 A5 1.66544 -0.00452 0.00000 -0.01239 -0.01367 1.65176 A6 1.41041 -0.00083 0.00000 0.00916 0.00927 1.41968 A7 1.56377 0.00876 0.00000 0.07244 0.07544 1.63921 A8 2.03622 0.00627 0.00000 0.06680 0.06830 2.10452 A9 2.05005 -0.00058 0.00000 -0.00671 -0.00881 2.04124 A10 2.10844 0.00182 0.00000 0.00403 0.00071 2.10914 A11 1.64157 -0.00474 0.00000 -0.01080 -0.01150 1.63007 A12 2.12036 -0.00240 0.00000 -0.01101 -0.01651 2.10384 A13 1.57386 0.00942 0.00000 0.08210 0.08130 1.65516 A14 1.58446 0.00672 0.00000 0.06412 0.06686 1.65133 A15 2.05682 0.00206 0.00000 0.01306 0.01396 2.07078 A16 2.05157 0.00340 0.00000 0.01716 0.01818 2.06974 A17 2.17046 -0.00632 0.00000 -0.03785 -0.04319 2.12727 A18 1.56777 0.00935 0.00000 0.08380 0.08253 1.65031 A19 1.66693 -0.00600 0.00000 -0.02685 -0.02734 1.63959 A20 1.56598 0.00772 0.00000 0.07931 0.08268 1.64866 A21 2.05005 -0.00062 0.00000 -0.00701 -0.00849 2.04156 A22 2.12192 -0.00232 0.00000 -0.01128 -0.01806 2.10387 A23 2.10688 0.00180 0.00000 0.00444 0.00144 2.10832 A24 1.68986 -0.00538 0.00000 -0.03084 -0.03128 1.65858 A25 1.55972 0.00960 0.00000 0.07775 0.08031 1.64003 A26 2.05005 -0.00507 0.00000 -0.02438 -0.02560 2.02445 A27 2.11396 0.00271 0.00000 0.00176 -0.00039 2.11358 A28 2.11917 0.00236 0.00000 0.02262 0.01875 2.13792 A29 1.43237 0.00370 0.00000 -0.02688 -0.02562 1.40675 A30 2.05000 0.00344 0.00000 0.01852 0.01877 2.06877 A31 2.05682 0.00207 0.00000 0.01698 0.01717 2.07399 A32 2.17203 -0.00654 0.00000 -0.04408 -0.04881 2.12323 D1 0.00000 -0.00665 0.00000 -0.09163 -0.09277 -0.09277 D2 -3.03903 0.00327 0.00000 -0.00282 -0.00504 -3.04407 D3 3.14159 0.00422 0.00000 0.06632 0.06713 -3.07446 D4 0.10257 0.01414 0.00000 0.15513 0.15486 0.25742 D5 1.46445 0.00395 0.00000 0.03647 0.03649 1.50094 D6 -1.57458 0.01386 0.00000 0.12528 0.12422 -1.45036 D7 1.47620 -0.00123 0.00000 0.00671 0.00637 1.48257 D8 -1.56282 0.00868 0.00000 0.09552 0.09410 -1.46873 D9 0.99985 0.00092 0.00000 0.03137 0.03318 1.03303 D10 3.11661 0.00461 0.00000 0.04166 0.04095 -3.12563 D11 3.04489 0.00031 0.00000 0.02682 0.02708 3.07197 D12 -1.12154 0.00400 0.00000 0.03711 0.03485 -1.08669 D13 -1.12238 0.00538 0.00000 0.04116 0.03835 -1.08403 D14 0.99438 0.00907 0.00000 0.05146 0.04611 1.04049 D15 1.02015 -0.00576 0.00000 -0.09051 -0.09079 0.92937 D16 3.13525 -0.00454 0.00000 -0.07315 -0.07359 3.06166 D17 -0.10862 -0.01450 0.00000 -0.16193 -0.16149 -0.27012 D18 0.09624 0.00921 0.00000 0.08834 0.08781 0.18405 D19 3.13555 -0.00076 0.00000 -0.00043 -0.00009 3.13546 D20 -1.48653 -0.00591 0.00000 -0.04700 -0.04651 -1.53304 D21 1.55278 -0.01587 0.00000 -0.13578 -0.13441 1.41837 D22 -0.95683 0.00062 0.00000 -0.01027 -0.01237 -0.96921 D23 -3.00897 0.00052 0.00000 -0.01095 -0.01080 -3.01977 D24 1.16512 -0.00182 0.00000 -0.02270 -0.01953 1.14558 D25 1.09477 0.00061 0.00000 -0.01074 -0.01437 1.08040 D26 -0.95737 0.00051 0.00000 -0.01142 -0.01280 -0.97017 D27 -3.06647 -0.00183 0.00000 -0.02317 -0.02153 -3.08800 D28 -3.06795 -0.00154 0.00000 -0.01951 -0.01899 -3.08695 D29 1.16310 -0.00164 0.00000 -0.02019 -0.01742 1.14567 D30 -0.94600 -0.00399 0.00000 -0.03194 -0.02616 -0.97216 D31 -1.46812 -0.00536 0.00000 -0.05195 -0.05088 -1.51899 D32 1.57125 -0.01740 0.00000 -0.15175 -0.14923 1.42203 D33 0.09617 0.01038 0.00000 0.09528 0.09462 0.19079 D34 3.13554 -0.00166 0.00000 -0.00453 -0.00373 3.13181 D35 3.13527 -0.00309 0.00000 -0.06830 -0.06899 3.06629 D36 -0.10855 -0.01513 0.00000 -0.16810 -0.16733 -0.27588 D37 -1.22442 0.00142 0.00000 -0.02479 -0.02368 -1.24810 D38 1.91718 0.00737 0.00000 0.10163 0.10415 2.02133 D39 1.43833 0.00341 0.00000 0.04597 0.04611 1.48444 D40 -1.60067 0.01542 0.00000 0.14606 0.14467 -1.45599 D41 -3.14159 0.00313 0.00000 0.05725 0.05862 -3.08298 D42 0.10259 0.01515 0.00000 0.15734 0.15718 0.25977 D43 0.00000 -0.00303 0.00000 -0.07379 -0.07561 -0.07561 D44 -3.03900 0.00899 0.00000 0.02630 0.02295 -3.01605 Item Value Threshold Converged? Maximum Force 0.024129 0.000450 NO RMS Force 0.007739 0.000300 NO Maximum Displacement 0.253866 0.001800 NO RMS Displacement 0.057482 0.001200 NO Predicted change in Energy=-2.760226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.034900 -0.418851 1.034512 2 6 0 0.240339 1.168710 -0.114351 3 1 0 0.806324 1.930794 0.379691 4 1 0 -0.495185 1.495181 -0.822398 5 6 0 -0.311680 -1.156506 -0.421745 6 1 0 -1.080437 -0.931765 -1.134349 7 1 0 -0.228378 -2.177194 -0.101898 8 6 0 0.322700 -0.149395 0.275553 9 1 0 0.465984 0.315817 -3.054646 10 6 0 1.243826 -1.316047 -1.954975 11 1 0 0.722670 -2.058213 -2.528188 12 1 0 1.988633 -1.666617 -1.268124 13 6 0 1.831808 0.988551 -1.584461 14 1 0 2.590422 0.732932 -0.870931 15 1 0 1.703463 2.031727 -1.778227 16 6 0 1.181374 0.015888 -2.310245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.114608 0.000000 3 H 2.449871 1.070134 0.000000 4 H 3.074540 1.071872 1.824472 0.000000 5 C 2.116152 2.409533 3.379889 2.688055 0.000000 6 H 3.072733 2.682693 3.747856 2.515929 1.072054 7 H 2.445214 3.378599 4.263578 3.751886 1.072868 8 C 1.075107 1.377030 2.138206 2.139875 1.379469 9 H 4.193402 3.069801 3.810334 2.701422 3.115231 10 C 3.128202 3.250985 4.022941 3.494267 2.189943 11 H 3.934187 4.058606 4.937097 4.125469 2.513972 12 H 2.787232 3.525168 4.129711 4.045367 2.503600 13 C 3.078127 2.174041 2.407765 2.500462 3.247725 14 H 2.716057 2.507031 2.486350 3.178734 3.491982 15 H 3.789963 2.377817 2.339157 2.456735 4.008201 16 C 3.376071 2.652640 3.323144 2.685675 2.677714 6 7 8 9 10 6 H 0.000000 7 H 1.828402 0.000000 8 C 2.137456 2.134977 0.000000 9 H 2.763226 3.926317 3.365587 0.000000 10 C 2.494655 2.518503 2.680449 2.115962 0.000000 11 H 2.542217 2.608741 3.415336 2.445212 1.072840 12 H 3.158655 2.556543 2.731342 3.072485 1.072102 13 C 3.517298 4.057622 2.651787 2.116480 2.407109 14 H 4.039284 4.123818 2.689886 3.075034 2.680818 15 H 4.116669 4.925151 3.298760 2.470819 3.383800 16 C 2.719663 3.416695 2.729650 1.075115 1.379916 11 12 13 14 15 11 H 0.000000 12 H 1.828599 0.000000 13 C 3.376918 2.678540 0.000000 14 H 3.745062 2.505543 1.072363 0.000000 15 H 4.272237 3.744233 1.068754 1.815697 0.000000 16 C 2.135369 2.137407 1.376917 2.138035 2.149239 16 16 C 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 1 0 1.560444 0.052895 1.404241 2 6 0 1.109240 -1.146981 -0.277507 3 1 0 1.270492 -2.076394 0.227838 4 1 0 0.922999 -1.196023 -1.331936 5 6 0 1.004279 1.260010 -0.242468 6 1 0 0.825790 1.317798 -1.297979 7 1 0 1.168629 2.185713 0.274357 8 6 0 1.315377 0.057407 0.357448 9 1 0 -1.544185 -0.098524 -1.410535 10 6 0 -1.128259 1.153123 0.244058 11 1 0 -1.379029 2.059384 -0.272459 12 1 0 -0.966301 1.224921 1.301421 13 6 0 -0.990412 -1.249812 0.276876 14 1 0 -0.807591 -1.275388 1.333231 15 1 0 -1.022986 -2.197615 -0.215916 16 6 0 -1.314937 -0.073208 -0.360451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5183713 3.9790732 2.4808587 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 231.3035149981 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.748474 0.014924 -0.015123 0.662824 Ang= 83.08 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=4724659. 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) = -231.600274387 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000916244 0.000256134 0.000748782 2 6 0.025457426 -0.011732055 -0.007747460 3 1 -0.007543908 0.002670438 0.008816571 4 1 -0.003823512 0.000603695 0.004768354 5 6 0.024794066 -0.001631126 -0.008869167 6 1 -0.004241759 -0.000419932 0.004946695 7 1 -0.004608865 0.000236824 0.002331989 8 6 -0.028669056 0.005232098 0.021878184 9 1 0.001121587 0.000168754 -0.000784290 10 6 -0.022908376 0.007759985 0.009300028 11 1 0.004473879 -0.001277965 -0.002602273 12 1 0.003584640 -0.000957623 -0.004858187 13 6 -0.027446847 -0.000560248 0.009564234 14 1 0.003717127 -0.000415456 -0.004607263 15 1 0.008328626 0.001844759 -0.011442120 16 6 0.028681216 -0.001778283 -0.021444076 ------------------------------------------------------------------- Cartesian Forces: Max 0.028681216 RMS 0.011391639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008945862 RMS 0.003417830 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 --- -0.05794 0.00868 0.01059 0.01319 0.01336 Eigenvalues --- 0.01611 0.01723 0.02232 0.02654 0.03111 Eigenvalues --- 0.03600 0.03823 0.04409 0.04490 0.05460 Eigenvalues --- 0.06061 0.06163 0.06241 0.06988 0.07109 Eigenvalues --- 0.07352 0.08628 0.10157 0.11173 0.14246 Eigenvalues --- 0.14602 0.14995 0.17591 0.33815 0.36390 Eigenvalues --- 0.38171 0.38999 0.39028 0.39677 0.39754 Eigenvalues --- 0.39853 0.39908 0.40309 0.40494 0.44748 Eigenvalues --- 0.49245 0.54469 Eigenvectors required to have negative eigenvalues: R11 R5 D44 D43 D2 1 -0.54121 0.41789 0.22928 0.19543 0.18143 R6 D38 D33 D18 D1 1 0.18022 -0.17664 0.16677 0.16220 0.16014 RFO step: Lambda0=3.558789752D-06 Lambda=-2.05093313D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.03656629 RMS(Int)= 0.00208940 Iteration 2 RMS(Cart)= 0.00157942 RMS(Int)= 0.00153058 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00153058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03166 -0.00014 0.00000 -0.00041 -0.00041 2.03125 R2 2.02226 -0.00054 0.00000 0.00186 0.00208 2.02434 R3 2.02554 -0.00034 0.00000 -0.00034 -0.00034 2.02521 R4 2.60221 -0.00266 0.00000 0.00213 0.00213 2.60434 R5 4.10834 0.00166 0.00000 -0.09645 -0.09470 4.01364 R6 4.49342 0.00444 0.00000 0.05793 0.05755 4.55098 R7 4.42037 0.00811 0.00000 0.16819 0.16690 4.58727 R8 2.02589 -0.00033 0.00000 -0.00010 -0.00010 2.02579 R9 2.02743 0.00011 0.00000 0.00154 0.00154 2.02897 R10 2.60682 -0.00125 0.00000 0.00785 0.00785 2.61467 R11 4.13839 0.00566 0.00000 -0.10859 -0.10886 4.02954 R12 2.03167 -0.00016 0.00000 -0.00028 -0.00028 2.03139 R13 2.02737 0.00010 0.00000 0.00159 0.00159 2.02897 R14 2.02598 -0.00031 0.00000 -0.00017 -0.00017 2.02581 R15 2.60766 -0.00148 0.00000 0.00767 0.00767 2.61534 R16 2.02647 -0.00034 0.00000 -0.00073 -0.00073 2.02575 R17 2.01965 -0.00108 0.00000 0.00052 0.00114 2.02079 R18 2.60200 -0.00329 0.00000 0.00217 0.00217 2.60417 A1 2.03867 -0.00093 0.00000 -0.01002 -0.01252 2.02615 A2 2.11684 -0.00025 0.00000 0.00331 -0.00133 2.11551 A3 1.55483 0.00319 0.00000 0.07154 0.07116 1.62598 A4 2.11721 0.00014 0.00000 -0.01396 -0.01723 2.09998 A5 1.65176 -0.00118 0.00000 0.00306 0.00279 1.65456 A6 1.41968 0.00018 0.00000 0.01333 0.01448 1.43415 A7 1.63921 0.00455 0.00000 0.05849 0.05978 1.69899 A8 2.10452 0.00377 0.00000 0.05367 0.05362 2.15815 A9 2.04124 -0.00083 0.00000 -0.01205 -0.01425 2.02699 A10 2.10914 -0.00053 0.00000 -0.01349 -0.01658 2.09257 A11 1.63007 -0.00121 0.00000 0.00944 0.00966 1.63973 A12 2.10384 -0.00049 0.00000 -0.00668 -0.01051 2.09334 A13 1.65516 0.00459 0.00000 0.05678 0.05609 1.71125 A14 1.65133 0.00378 0.00000 0.05847 0.05966 1.71098 A15 2.07078 0.00043 0.00000 0.00616 0.00660 2.07738 A16 2.06974 0.00080 0.00000 0.00651 0.00703 2.07677 A17 2.12727 -0.00208 0.00000 -0.02451 -0.02784 2.09944 A18 1.65031 0.00466 0.00000 0.05977 0.05905 1.70936 A19 1.63959 -0.00192 0.00000 0.00079 0.00124 1.64082 A20 1.64866 0.00446 0.00000 0.06483 0.06575 1.71441 A21 2.04156 -0.00082 0.00000 -0.01237 -0.01437 2.02719 A22 2.10387 -0.00054 0.00000 -0.00755 -0.01185 2.09201 A23 2.10832 -0.00053 0.00000 -0.01278 -0.01569 2.09263 A24 1.65858 -0.00184 0.00000 -0.00811 -0.00809 1.65049 A25 1.64003 0.00484 0.00000 0.05840 0.05922 1.69925 A26 2.02445 -0.00168 0.00000 -0.00560 -0.00824 2.01621 A27 2.11358 -0.00005 0.00000 -0.01137 -0.01395 2.09962 A28 2.13792 0.00107 0.00000 0.00025 -0.00443 2.13349 A29 1.40675 0.00005 0.00000 -0.05493 -0.05468 1.35206 A30 2.06877 0.00062 0.00000 0.00592 0.00648 2.07525 A31 2.07399 0.00008 0.00000 0.00401 0.00455 2.07854 A32 2.12323 -0.00170 0.00000 -0.02195 -0.02520 2.09803 D1 -0.09277 -0.00472 0.00000 -0.09063 -0.09105 -0.18382 D2 -3.04407 0.00036 0.00000 -0.01893 -0.01984 -3.06391 D3 -3.07446 0.00324 0.00000 0.06715 0.06664 -3.00782 D4 0.25742 0.00832 0.00000 0.13884 0.13786 0.39528 D5 1.50094 0.00178 0.00000 0.02921 0.02965 1.53059 D6 -1.45036 0.00686 0.00000 0.10091 0.10086 -1.34950 D7 1.48257 0.00024 0.00000 0.02069 0.02089 1.50346 D8 -1.46873 0.00531 0.00000 0.09239 0.09210 -1.37663 D9 1.03303 0.00149 0.00000 0.02558 0.02693 1.05996 D10 -3.12563 0.00190 0.00000 0.02151 0.02080 -3.10482 D11 3.07197 0.00079 0.00000 0.02152 0.02179 3.09376 D12 -1.08669 0.00120 0.00000 0.01745 0.01567 -1.07102 D13 -1.08403 0.00140 0.00000 0.01588 0.01415 -1.06988 D14 1.04049 0.00182 0.00000 0.01181 0.00803 1.04852 D15 0.92937 -0.00404 0.00000 -0.07351 -0.07374 0.85562 D16 3.06166 -0.00357 0.00000 -0.07667 -0.07634 2.98532 D17 -0.27012 -0.00869 0.00000 -0.14836 -0.14757 -0.41769 D18 0.18405 0.00484 0.00000 0.06915 0.06867 0.25272 D19 3.13546 -0.00027 0.00000 -0.00253 -0.00256 3.13290 D20 -1.53304 -0.00276 0.00000 -0.03191 -0.03195 -1.56499 D21 1.41837 -0.00788 0.00000 -0.10360 -0.10319 1.31518 D22 -0.96921 -0.00062 0.00000 -0.01784 -0.01874 -0.98795 D23 -3.01977 -0.00010 0.00000 -0.01257 -0.01230 -3.03208 D24 1.14558 0.00012 0.00000 -0.00806 -0.00632 1.13927 D25 1.08040 -0.00110 0.00000 -0.02253 -0.02435 1.05604 D26 -0.97017 -0.00058 0.00000 -0.01726 -0.01791 -0.98808 D27 -3.08800 -0.00036 0.00000 -0.01275 -0.01193 -3.09993 D28 -3.08695 -0.00037 0.00000 -0.01239 -0.01199 -3.09893 D29 1.14567 0.00014 0.00000 -0.00711 -0.00555 1.14013 D30 -0.97216 0.00036 0.00000 -0.00261 0.00044 -0.97172 D31 -1.51899 -0.00281 0.00000 -0.04019 -0.04002 -1.55901 D32 1.42203 -0.00856 0.00000 -0.10891 -0.10823 1.31380 D33 0.19079 0.00527 0.00000 0.06798 0.06744 0.25823 D34 3.13181 -0.00048 0.00000 -0.00074 -0.00077 3.13104 D35 3.06629 -0.00320 0.00000 -0.07874 -0.07836 2.98793 D36 -0.27588 -0.00895 0.00000 -0.14746 -0.14657 -0.42245 D37 -1.24810 -0.00056 0.00000 -0.04718 -0.04741 -1.29551 D38 2.02133 0.00520 0.00000 0.10053 0.10101 2.12234 D39 1.48444 0.00204 0.00000 0.04107 0.04149 1.52593 D40 -1.45599 0.00774 0.00000 0.10979 0.10962 -1.34637 D41 -3.08298 0.00286 0.00000 0.06591 0.06577 -3.01721 D42 0.25977 0.00857 0.00000 0.13462 0.13390 0.39367 D43 -0.07561 -0.00330 0.00000 -0.08872 -0.08910 -0.16472 D44 -3.01605 0.00241 0.00000 -0.02000 -0.02097 -3.03702 Item Value Threshold Converged? Maximum Force 0.008946 0.000450 NO RMS Force 0.003418 0.000300 NO Maximum Displacement 0.151331 0.001800 NO RMS Displacement 0.036670 0.001200 NO Predicted change in Energy=-1.268084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.999012 -0.419194 1.107446 2 6 0 0.272319 1.151610 -0.115952 3 1 0 0.781750 1.931542 0.412945 4 1 0 -0.484333 1.466707 -0.806399 5 6 0 -0.274296 -1.160183 -0.422600 6 1 0 -1.064879 -0.925564 -1.107524 7 1 0 -0.232461 -2.176444 -0.078707 8 6 0 0.312824 -0.153886 0.323773 9 1 0 0.515234 0.320347 -3.134727 10 6 0 1.206654 -1.300809 -1.950304 11 1 0 0.728001 -2.049968 -2.552339 12 1 0 1.970263 -1.648006 -1.282801 13 6 0 1.797645 0.990709 -1.585156 14 1 0 2.563746 0.724873 -0.884043 15 1 0 1.729002 2.031734 -1.819840 16 6 0 1.196280 0.021543 -2.358553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.119484 0.000000 3 H 2.460792 1.071235 0.000000 4 H 3.069159 1.071692 1.818196 0.000000 5 C 2.124010 2.395248 3.372260 2.663075 0.000000 6 H 3.069552 2.661947 3.726247 2.480054 1.072003 7 H 2.451819 3.366324 4.259800 3.723644 1.073684 8 C 1.074889 1.378158 2.139358 2.130509 1.383624 9 H 4.333243 3.140543 3.905503 2.781076 3.189195 10 C 3.189075 3.201904 4.026610 3.439055 2.132339 11 H 4.015831 4.048917 4.964697 4.109143 2.516367 12 H 2.857724 3.475975 4.135370 3.994175 2.452746 13 C 3.142571 2.123928 2.430971 2.457735 3.204811 14 H 2.779084 2.454120 2.512715 3.138013 3.438146 15 H 3.887022 2.408273 2.427478 2.499034 4.019182 16 C 3.499474 2.675821 3.391332 2.705946 2.703144 6 7 8 9 10 6 H 0.000000 7 H 1.821012 0.000000 8 C 2.131235 2.133089 0.000000 9 H 2.856327 4.016500 3.496725 0.000000 10 C 2.451724 2.518068 2.699220 2.123457 0.000000 11 H 2.562458 2.656565 3.469801 2.450069 1.073682 12 H 3.124857 2.565362 2.749651 3.069390 1.072010 13 C 3.477682 4.052355 2.675594 2.120172 2.394506 14 H 3.992593 4.109134 2.701422 3.070117 2.661202 15 H 4.130227 4.958593 3.373065 2.476087 3.375754 16 C 2.752258 3.474212 2.829513 1.074967 1.383976 11 12 13 14 15 11 H 0.000000 12 H 1.821131 0.000000 13 C 3.365308 2.661584 0.000000 14 H 3.721950 2.478262 1.071979 0.000000 15 H 4.266011 3.726541 1.069356 1.811187 0.000000 16 C 2.132603 2.131593 1.378066 2.130450 2.148226 16 16 C 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 1 0 1.691144 -0.022269 1.354265 2 6 0 1.025580 -1.188969 -0.285263 3 1 0 1.219899 -2.133522 0.181219 4 1 0 0.825808 -1.215377 -1.337840 5 6 0 1.033205 1.205989 -0.248831 6 1 0 0.855261 1.264276 -1.304354 7 1 0 1.301191 2.125136 0.237124 8 6 0 1.374913 -0.004780 0.327094 9 1 0 -1.690198 -0.030565 -1.355616 10 6 0 -1.040088 1.198353 0.249434 11 1 0 -1.312786 2.116088 -0.236562 12 1 0 -0.863721 1.257123 1.305202 13 6 0 -1.020578 -1.195821 0.284176 14 1 0 -0.816294 -1.220491 1.336221 15 1 0 -1.181050 -2.147465 -0.176417 16 6 0 -1.377909 -0.013595 -0.327151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857096 3.9404170 2.4693616 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 231.2741537658 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 0.000266 -0.013942 0.023495 Ang= 3.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612369628 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 1 -0.000669120 0.000082578 0.000523329 2 6 0.016751913 -0.005160362 -0.004005958 3 1 -0.004886418 0.001836172 0.005880080 4 1 -0.002597336 0.000989748 0.003044833 5 6 0.016053945 -0.002597734 -0.006239318 6 1 -0.003177083 -0.000728849 0.003157245 7 1 -0.002628501 -0.000336446 0.000356066 8 6 -0.016296372 0.003484466 0.007384406 9 1 0.000765011 0.000005053 -0.000528939 10 6 -0.015322215 0.003359591 0.005774506 11 1 0.002295413 -0.001463320 -0.000597001 12 1 0.002641197 -0.001240226 -0.003393224 13 6 -0.017495138 0.001570601 0.007317060 14 1 0.003112028 0.000003500 -0.003178504 15 1 0.005713184 0.001787682 -0.008290247 16 6 0.015739491 -0.001592452 -0.007204334 ------------------------------------------------------------------- Cartesian Forces: Max 0.017495138 RMS 0.006712727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152106 RMS 0.001737731 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 --- -0.05766 0.00820 0.01077 0.01320 0.01579 Eigenvalues --- 0.01619 0.01813 0.02219 0.02642 0.03101 Eigenvalues --- 0.03574 0.03787 0.04385 0.04485 0.05412 Eigenvalues --- 0.06003 0.06141 0.06218 0.06924 0.07049 Eigenvalues --- 0.07267 0.08466 0.10127 0.11070 0.14264 Eigenvalues --- 0.14511 0.14842 0.17291 0.33679 0.36290 Eigenvalues --- 0.38026 0.39000 0.39015 0.39673 0.39753 Eigenvalues --- 0.39850 0.39905 0.40308 0.40497 0.44687 Eigenvalues --- 0.49233 0.54560 Eigenvectors required to have negative eigenvalues: R11 R5 D44 D43 R6 1 0.54828 -0.41825 -0.22689 -0.19098 -0.18171 D2 D38 D33 D18 D1 1 -0.17874 0.17222 -0.16471 -0.16023 -0.15528 RFO step: Lambda0=7.773457822D-06 Lambda=-9.49881279D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.02504794 RMS(Int)= 0.00143435 Iteration 2 RMS(Cart)= 0.00104519 RMS(Int)= 0.00109118 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00109118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 -0.00007 0.00000 0.00071 0.00071 2.03196 R2 2.02434 0.00050 0.00000 0.00324 0.00351 2.02785 R3 2.02521 0.00016 0.00000 0.00153 0.00153 2.02674 R4 2.60434 0.00024 0.00000 0.00686 0.00687 2.61121 R5 4.01364 -0.00082 0.00000 -0.09418 -0.09433 3.91932 R6 4.55098 0.00235 0.00000 0.06422 0.06401 4.61498 R7 4.58727 0.00515 0.00000 0.20105 0.20078 4.78805 R8 2.02579 0.00017 0.00000 0.00200 0.00200 2.02779 R9 2.02897 0.00033 0.00000 0.00191 0.00191 2.03088 R10 2.61467 0.00109 0.00000 0.00652 0.00649 2.62116 R11 4.02954 -0.00059 0.00000 -0.10551 -0.10516 3.92438 R12 2.03139 -0.00010 0.00000 0.00075 0.00075 2.03214 R13 2.02897 0.00033 0.00000 0.00192 0.00192 2.03088 R14 2.02581 0.00017 0.00000 0.00203 0.00203 2.02783 R15 2.61534 0.00104 0.00000 0.00568 0.00567 2.62101 R16 2.02575 0.00014 0.00000 0.00082 0.00082 2.02656 R17 2.02079 0.00049 0.00000 0.00311 0.00356 2.02435 R18 2.60417 -0.00007 0.00000 0.00646 0.00650 2.61067 A1 2.02615 -0.00092 0.00000 -0.01524 -0.01789 2.00826 A2 2.11551 0.00052 0.00000 -0.00765 -0.01154 2.10397 A3 1.62598 0.00199 0.00000 0.06867 0.06873 1.69472 A4 2.09998 -0.00084 0.00000 -0.01530 -0.01742 2.08256 A5 1.65456 0.00025 0.00000 0.01345 0.01324 1.66780 A6 1.43415 0.00052 0.00000 0.00889 0.01015 1.44430 A7 1.69899 0.00177 0.00000 0.04199 0.04225 1.74124 A8 2.15815 0.00161 0.00000 0.03509 0.03370 2.19185 A9 2.02699 -0.00098 0.00000 -0.01980 -0.02125 2.00574 A10 2.09257 -0.00106 0.00000 -0.01478 -0.01672 2.07585 A11 1.63973 0.00053 0.00000 0.02357 0.02402 1.66375 A12 2.09334 0.00045 0.00000 -0.00352 -0.00515 2.08819 A13 1.71125 0.00169 0.00000 0.03061 0.03047 1.74172 A14 1.71098 0.00171 0.00000 0.04095 0.04071 1.75169 A15 2.07738 -0.00041 0.00000 -0.00495 -0.00471 2.07267 A16 2.07677 -0.00037 0.00000 -0.00471 -0.00458 2.07219 A17 2.09944 0.00023 0.00000 -0.00276 -0.00452 2.09492 A18 1.70936 0.00181 0.00000 0.03207 0.03185 1.74121 A19 1.64082 0.00028 0.00000 0.02225 0.02277 1.66360 A20 1.71441 0.00187 0.00000 0.03970 0.03940 1.75381 A21 2.02719 -0.00100 0.00000 -0.02059 -0.02201 2.00518 A22 2.09201 0.00048 0.00000 -0.00238 -0.00400 2.08801 A23 2.09263 -0.00109 0.00000 -0.01497 -0.01681 2.07582 A24 1.65049 -0.00003 0.00000 0.01375 0.01383 1.66432 A25 1.69925 0.00195 0.00000 0.03948 0.03927 1.73852 A26 2.01621 -0.00059 0.00000 -0.00591 -0.00989 2.00631 A27 2.09962 -0.00080 0.00000 -0.01288 -0.01536 2.08426 A28 2.13349 0.00039 0.00000 -0.01896 -0.02331 2.11019 A29 1.35206 -0.00088 0.00000 -0.07309 -0.07354 1.27853 A30 2.07525 -0.00034 0.00000 -0.00438 -0.00419 2.07106 A31 2.07854 -0.00063 0.00000 -0.00767 -0.00732 2.07122 A32 2.09803 0.00039 0.00000 0.00092 -0.00068 2.09735 D1 -0.18382 -0.00282 0.00000 -0.08495 -0.08435 -0.26817 D2 -3.06391 -0.00040 0.00000 -0.03046 -0.02979 -3.09370 D3 -3.00782 0.00196 0.00000 0.05974 0.05882 -2.94900 D4 0.39528 0.00438 0.00000 0.11423 0.11338 0.50866 D5 1.53059 0.00077 0.00000 0.02154 0.02184 1.55243 D6 -1.34950 0.00319 0.00000 0.07603 0.07640 -1.27309 D7 1.50346 0.00072 0.00000 0.03376 0.03405 1.53751 D8 -1.37663 0.00315 0.00000 0.08825 0.08861 -1.28802 D9 1.05996 0.00079 0.00000 -0.00853 -0.00740 1.05256 D10 -3.10482 0.00030 0.00000 -0.01214 -0.01253 -3.11735 D11 3.09376 0.00013 0.00000 -0.01417 -0.01363 3.08013 D12 -1.07102 -0.00035 0.00000 -0.01778 -0.01876 -1.08978 D13 -1.06988 -0.00037 0.00000 -0.01967 -0.02018 -1.09006 D14 1.04852 -0.00086 0.00000 -0.02329 -0.02531 1.02321 D15 0.85562 -0.00212 0.00000 -0.03955 -0.04014 0.81548 D16 2.98532 -0.00234 0.00000 -0.06617 -0.06555 2.91977 D17 -0.41769 -0.00476 0.00000 -0.12067 -0.12012 -0.53781 D18 0.25272 0.00229 0.00000 0.04408 0.04382 0.29654 D19 3.13290 -0.00014 0.00000 -0.01043 -0.01074 3.12216 D20 -1.56499 -0.00093 0.00000 -0.01711 -0.01714 -1.58213 D21 1.31518 -0.00335 0.00000 -0.07162 -0.07170 1.24348 D22 -0.98795 -0.00055 0.00000 -0.00468 -0.00475 -0.99270 D23 -3.03208 0.00015 0.00000 0.00724 0.00753 -3.02455 D24 1.13927 0.00089 0.00000 0.01118 0.01176 1.15103 D25 1.05604 -0.00119 0.00000 -0.01572 -0.01617 1.03987 D26 -0.98808 -0.00049 0.00000 -0.00381 -0.00390 -0.99198 D27 -3.09993 0.00025 0.00000 0.00013 0.00034 -3.09958 D28 -3.09893 0.00015 0.00000 -0.00117 -0.00098 -3.09991 D29 1.14013 0.00085 0.00000 0.01074 0.01129 1.15142 D30 -0.97172 0.00159 0.00000 0.01468 0.01553 -0.95618 D31 -1.55901 -0.00112 0.00000 -0.02280 -0.02273 -1.58174 D32 1.31380 -0.00367 0.00000 -0.07070 -0.07073 1.24307 D33 0.25823 0.00235 0.00000 0.03962 0.03941 0.29765 D34 3.13104 -0.00020 0.00000 -0.00829 -0.00859 3.12245 D35 2.98793 -0.00232 0.00000 -0.06950 -0.06885 2.91907 D36 -0.42245 -0.00487 0.00000 -0.11741 -0.11685 -0.53930 D37 -1.29551 -0.00135 0.00000 -0.06318 -0.06320 -1.35871 D38 2.12234 0.00276 0.00000 0.08920 0.08816 2.21050 D39 1.52593 0.00099 0.00000 0.02835 0.02884 1.55477 D40 -1.34637 0.00350 0.00000 0.07584 0.07637 -1.27000 D41 -3.01721 0.00197 0.00000 0.06590 0.06526 -2.95195 D42 0.39367 0.00448 0.00000 0.11339 0.11279 0.50646 D43 -0.16472 -0.00228 0.00000 -0.09257 -0.09197 -0.25669 D44 -3.03702 0.00022 0.00000 -0.04508 -0.04444 -3.08146 Item Value Threshold Converged? Maximum Force 0.005152 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.105858 0.001800 NO RMS Displacement 0.024997 0.001200 NO Predicted change in Energy=-5.620588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.966959 -0.422208 1.141592 2 6 0 0.301427 1.146961 -0.119314 3 1 0 0.761476 1.928171 0.454791 4 1 0 -0.474779 1.469483 -0.785459 5 6 0 -0.247888 -1.166145 -0.434657 6 1 0 -1.063637 -0.932325 -1.091418 7 1 0 -0.230113 -2.179670 -0.077700 8 6 0 0.299316 -0.155551 0.342000 9 1 0 0.548582 0.316754 -3.167903 10 6 0 1.178833 -1.296071 -1.938062 11 1 0 0.724597 -2.049082 -2.555813 12 1 0 1.964818 -1.649989 -1.298939 13 6 0 1.769566 1.001511 -1.577031 14 1 0 2.558777 0.742254 -0.898798 15 1 0 1.750143 2.030046 -1.875857 16 6 0 1.208684 0.020870 -2.372213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.120167 0.000000 3 H 2.457274 1.073094 0.000000 4 H 3.061148 1.072504 1.810232 0.000000 5 C 2.124583 2.398259 3.374126 2.668535 0.000000 6 H 3.061025 2.670546 3.728839 2.491796 1.073059 7 H 2.451189 3.369086 4.259243 3.725198 1.074694 8 C 1.075267 1.381793 2.137337 2.123941 1.387057 9 H 4.392363 3.169263 3.970630 2.837621 3.209983 10 C 3.208239 3.169557 4.036789 3.422166 2.076690 11 H 4.046759 4.041075 4.988349 4.117397 2.494916 12 H 2.908498 3.461403 4.162550 3.993294 2.424284 13 C 3.172075 2.074013 2.450152 2.425422 3.173936 14 H 2.837789 2.422192 2.543402 3.121565 3.425607 15 H 3.966349 2.442143 2.533725 2.540370 4.035445 16 C 3.549869 2.677079 3.439440 2.729527 2.699024 6 7 8 9 10 6 H 0.000000 7 H 1.810596 0.000000 8 C 2.125020 2.133893 0.000000 9 H 2.910539 4.048192 3.550300 0.000000 10 C 2.424416 2.495361 2.696854 2.123895 0.000000 11 H 2.566978 2.658865 3.487641 2.450065 1.074696 12 H 3.119238 2.567043 2.774873 3.060528 1.073083 13 C 3.464474 4.045568 2.680132 2.119097 2.399623 14 H 3.995398 4.121863 2.729615 3.061172 2.671907 15 H 4.160330 4.987634 3.435204 2.459370 3.375399 16 C 2.777131 3.489599 2.867931 1.075364 1.386979 11 12 13 14 15 11 H 0.000000 12 H 1.810291 0.000000 13 C 3.369880 2.673184 0.000000 14 H 3.728467 2.497144 1.072412 0.000000 15 H 4.260676 3.731162 1.071241 1.807468 0.000000 16 C 2.133717 2.124952 1.381507 2.124641 2.139237 16 16 C 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 1 0 1.756595 -0.040323 1.317788 2 6 0 0.986058 -1.204163 -0.278098 3 1 0 1.238745 -2.148016 0.165548 4 1 0 0.800102 -1.233658 -1.333946 5 6 0 1.020884 1.193647 -0.247428 6 1 0 0.864135 1.257170 -1.307074 7 1 0 1.332459 2.109848 0.219971 8 6 0 1.401320 -0.021313 0.303088 9 1 0 -1.758070 -0.005840 -1.316370 10 6 0 -0.995934 1.212817 0.247265 11 1 0 -1.289560 2.134778 -0.220436 12 1 0 -0.837839 1.274270 1.306858 13 6 0 -1.012110 -1.186563 0.277370 14 1 0 -0.823098 -1.222701 1.332375 15 1 0 -1.272900 -2.125537 -0.167459 16 6 0 -1.401980 0.005576 -0.301739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6036555 3.9678591 2.4677037 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 231.4712260448 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000058 -0.006608 0.006616 Ang= -1.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617771720 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 1 -0.000424733 0.000047251 0.000406183 2 6 0.007441270 -0.001430377 -0.001677942 3 1 -0.002030643 0.000761421 0.002935811 4 1 -0.001241847 0.001044178 0.001334173 5 6 0.007245319 -0.001118954 -0.003814438 6 1 -0.001429699 -0.000815404 0.001033587 7 1 -0.000784975 -0.000262450 0.000013102 8 6 -0.006264415 0.000871799 0.002331212 9 1 0.000386866 -0.000068028 -0.000376323 10 6 -0.006746063 0.001128502 0.003854040 11 1 0.000580532 -0.000530962 -0.000177847 12 1 0.000954159 -0.001060354 -0.001273226 13 6 -0.007847479 0.000528204 0.003813078 14 1 0.001893227 0.000438773 -0.001264658 15 1 0.002530884 0.001547722 -0.004010565 16 6 0.005737597 -0.001081323 -0.003126186 ------------------------------------------------------------------- Cartesian Forces: Max 0.007847479 RMS 0.002934270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439530 RMS 0.000803030 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 --- -0.05714 0.00864 0.01084 0.01314 0.01563 Eigenvalues --- 0.01609 0.01928 0.02215 0.02625 0.03071 Eigenvalues --- 0.03539 0.03750 0.04339 0.04452 0.05363 Eigenvalues --- 0.05912 0.06110 0.06190 0.06854 0.06979 Eigenvalues --- 0.07182 0.08263 0.10095 0.11019 0.14086 Eigenvalues --- 0.14364 0.14674 0.17026 0.33565 0.36115 Eigenvalues --- 0.37771 0.38996 0.38999 0.39667 0.39752 Eigenvalues --- 0.39851 0.39901 0.40308 0.40497 0.44621 Eigenvalues --- 0.49224 0.54648 Eigenvectors required to have negative eigenvalues: R11 R5 D44 R6 D43 1 0.55613 -0.41864 -0.22113 -0.18635 -0.18351 D2 D38 D33 D18 D1 1 -0.17321 0.16480 -0.16332 -0.15902 -0.14756 RFO step: Lambda0=1.868457168D-05 Lambda=-2.69380896D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02252803 RMS(Int)= 0.00101937 Iteration 2 RMS(Cart)= 0.00076086 RMS(Int)= 0.00072437 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00072437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03196 0.00003 0.00000 0.00101 0.00101 2.03297 R2 2.02785 0.00050 0.00000 0.00369 0.00385 2.03170 R3 2.02674 0.00038 0.00000 0.00229 0.00229 2.02903 R4 2.61121 0.00119 0.00000 0.01030 0.01024 2.62145 R5 3.91932 -0.00084 0.00000 -0.08931 -0.08991 3.82940 R6 4.61498 0.00096 0.00000 0.04029 0.04019 4.65518 R7 4.78805 0.00244 0.00000 0.17430 0.17433 4.96237 R8 2.02779 0.00028 0.00000 0.00199 0.00199 2.02978 R9 2.03088 0.00024 0.00000 0.00217 0.00217 2.03305 R10 2.62116 0.00123 0.00000 0.00336 0.00329 2.62445 R11 3.92438 -0.00216 0.00000 -0.09259 -0.09212 3.83225 R12 2.03214 0.00002 0.00000 0.00071 0.00071 2.03285 R13 2.03088 0.00023 0.00000 0.00216 0.00216 2.03304 R14 2.02783 0.00029 0.00000 0.00198 0.00198 2.02981 R15 2.62101 0.00129 0.00000 0.00441 0.00448 2.62549 R16 2.02656 0.00049 0.00000 0.00231 0.00231 2.02887 R17 2.02435 0.00114 0.00000 0.00652 0.00679 2.03114 R18 2.61067 0.00132 0.00000 0.01173 0.01179 2.62246 A1 2.00826 -0.00060 0.00000 -0.01706 -0.01877 1.98949 A2 2.10397 0.00021 0.00000 -0.01947 -0.02185 2.08212 A3 1.69472 0.00101 0.00000 0.05899 0.05941 1.75413 A4 2.08256 -0.00035 0.00000 -0.00754 -0.00863 2.07393 A5 1.66780 0.00033 0.00000 0.01148 0.01115 1.67895 A6 1.44430 0.00023 0.00000 -0.00077 0.00023 1.44454 A7 1.74124 0.00032 0.00000 0.02880 0.02878 1.77003 A8 2.19185 0.00046 0.00000 0.02280 0.02130 2.21314 A9 2.00574 -0.00055 0.00000 -0.01797 -0.01836 1.98738 A10 2.07585 -0.00028 0.00000 -0.00089 -0.00154 2.07431 A11 1.66375 0.00030 0.00000 0.01385 0.01398 1.67773 A12 2.08819 0.00015 0.00000 -0.00728 -0.00759 2.08059 A13 1.74172 0.00033 0.00000 0.01361 0.01375 1.75547 A14 1.75169 0.00069 0.00000 0.02434 0.02389 1.77558 A15 2.07267 -0.00028 0.00000 -0.00723 -0.00695 2.06572 A16 2.07219 -0.00038 0.00000 -0.00684 -0.00670 2.06549 A17 2.09492 0.00043 0.00000 0.00535 0.00443 2.09935 A18 1.74121 0.00043 0.00000 0.01456 0.01459 1.75581 A19 1.66360 0.00014 0.00000 0.01206 0.01223 1.67583 A20 1.75381 0.00077 0.00000 0.02608 0.02573 1.77954 A21 2.00518 -0.00052 0.00000 -0.01779 -0.01818 1.98700 A22 2.08801 0.00010 0.00000 -0.00731 -0.00770 2.08031 A23 2.07582 -0.00027 0.00000 -0.00164 -0.00230 2.07351 A24 1.66432 0.00022 0.00000 0.01441 0.01450 1.67882 A25 1.73852 0.00070 0.00000 0.03265 0.03230 1.77083 A26 2.00631 -0.00042 0.00000 -0.01430 -0.01715 1.98916 A27 2.08426 -0.00045 0.00000 -0.00943 -0.01117 2.07309 A28 2.11019 0.00018 0.00000 -0.02583 -0.02887 2.08131 A29 1.27853 -0.00057 0.00000 -0.06841 -0.06882 1.20971 A30 2.07106 -0.00019 0.00000 -0.00512 -0.00513 2.06593 A31 2.07122 -0.00012 0.00000 -0.00620 -0.00601 2.06521 A32 2.09735 0.00005 0.00000 0.00203 0.00129 2.09864 D1 -0.26817 -0.00106 0.00000 -0.05733 -0.05646 -0.32463 D2 -3.09370 -0.00016 0.00000 -0.02525 -0.02418 -3.11788 D3 -2.94900 0.00092 0.00000 0.05525 0.05454 -2.89447 D4 0.50866 0.00181 0.00000 0.08732 0.08681 0.59547 D5 1.55243 0.00044 0.00000 0.02627 0.02639 1.57883 D6 -1.27309 0.00133 0.00000 0.05835 0.05867 -1.21442 D7 1.53751 0.00055 0.00000 0.04597 0.04600 1.58351 D8 -1.28802 0.00144 0.00000 0.07804 0.07828 -1.20974 D9 1.05256 0.00009 0.00000 -0.03398 -0.03328 1.01928 D10 -3.11735 -0.00018 0.00000 -0.03318 -0.03347 3.13237 D11 3.08013 -0.00030 0.00000 -0.03926 -0.03885 3.04129 D12 -1.08978 -0.00056 0.00000 -0.03846 -0.03903 -1.12881 D13 -1.09006 -0.00050 0.00000 -0.03785 -0.03803 -1.12809 D14 1.02321 -0.00077 0.00000 -0.03704 -0.03821 0.98500 D15 0.81548 -0.00086 0.00000 -0.01400 -0.01502 0.80046 D16 2.91977 -0.00086 0.00000 -0.04441 -0.04413 2.87564 D17 -0.53781 -0.00174 0.00000 -0.07655 -0.07645 -0.61425 D18 0.29654 0.00073 0.00000 0.01611 0.01605 0.31259 D19 3.12216 -0.00015 0.00000 -0.01603 -0.01627 3.10589 D20 -1.58213 -0.00018 0.00000 -0.01359 -0.01342 -1.59555 D21 1.24348 -0.00105 0.00000 -0.04573 -0.04574 1.19774 D22 -0.99270 0.00001 0.00000 0.00981 0.00981 -0.98289 D23 -3.02455 0.00043 0.00000 0.02254 0.02269 -3.00186 D24 1.15103 0.00050 0.00000 0.01529 0.01551 1.16654 D25 1.03987 -0.00042 0.00000 -0.00284 -0.00298 1.03689 D26 -0.99198 0.00000 0.00000 0.00988 0.00990 -0.98208 D27 -3.09958 0.00007 0.00000 0.00263 0.00272 -3.09687 D28 -3.09991 0.00007 0.00000 0.00174 0.00180 -3.09811 D29 1.15142 0.00049 0.00000 0.01446 0.01469 1.16611 D30 -0.95618 0.00057 0.00000 0.00721 0.00750 -0.94869 D31 -1.58174 -0.00033 0.00000 -0.01546 -0.01520 -1.59694 D32 1.24307 -0.00126 0.00000 -0.04939 -0.04929 1.19378 D33 0.29765 0.00073 0.00000 0.01653 0.01649 0.31414 D34 3.12245 -0.00020 0.00000 -0.01741 -0.01760 3.10486 D35 2.91907 -0.00088 0.00000 -0.04501 -0.04472 2.87436 D36 -0.53930 -0.00180 0.00000 -0.07894 -0.07881 -0.61811 D37 -1.35871 -0.00067 0.00000 -0.04653 -0.04613 -1.40484 D38 2.21050 0.00114 0.00000 0.07707 0.07558 2.28608 D39 1.55477 0.00043 0.00000 0.02701 0.02731 1.58208 D40 -1.27000 0.00136 0.00000 0.06075 0.06123 -1.20878 D41 -2.95195 0.00099 0.00000 0.06129 0.06079 -2.89116 D42 0.50646 0.00193 0.00000 0.09503 0.09471 0.60117 D43 -0.25669 -0.00088 0.00000 -0.06913 -0.06845 -0.32514 D44 -3.08146 0.00006 0.00000 -0.03539 -0.03453 -3.11600 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.096277 0.001800 NO RMS Displacement 0.022410 0.001200 NO Predicted change in Energy=-1.546742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.940747 -0.429674 1.157242 2 6 0 0.329322 1.148222 -0.121724 3 1 0 0.755686 1.915919 0.498563 4 1 0 -0.460383 1.493031 -0.762299 5 6 0 -0.230264 -1.170154 -0.450613 6 1 0 -1.060083 -0.947973 -1.095401 7 1 0 -0.221866 -2.181884 -0.084864 8 6 0 0.290173 -0.157607 0.344785 9 1 0 0.571887 0.304597 -3.188773 10 6 0 1.159826 -1.294524 -1.921912 11 1 0 0.717537 -2.048706 -2.548819 12 1 0 1.953129 -1.659976 -1.296715 13 6 0 1.742079 1.015103 -1.568384 14 1 0 2.556935 0.773186 -0.912509 15 1 0 1.756036 2.028320 -1.926805 16 6 0 1.216000 0.017132 -2.376555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121167 0.000000 3 H 2.443341 1.075129 0.000000 4 H 3.056894 1.073715 1.802063 0.000000 5 C 2.122446 2.407524 3.375927 2.691219 0.000000 6 H 3.057181 2.696762 3.746948 2.535567 1.074111 7 H 2.442280 3.375614 4.252997 3.744437 1.075844 8 C 1.075804 1.387210 2.130695 2.124518 1.388800 9 H 4.423015 3.190193 4.028224 2.892358 3.211831 10 C 3.205800 3.146017 4.040913 3.426404 2.027940 11 H 4.050430 4.032598 5.000625 4.138001 2.464274 12 H 2.925827 3.450119 4.176591 4.006506 2.392283 13 C 3.187249 2.026432 2.461038 2.393538 3.148793 14 H 2.888392 2.393377 2.557628 3.105632 3.429052 15 H 4.027131 2.463413 2.625975 2.560297 4.044103 16 C 3.572551 2.673915 3.476145 2.755787 2.685252 6 7 8 9 10 6 H 0.000000 7 H 1.801757 0.000000 8 C 2.126501 2.131778 0.000000 9 H 2.935041 4.055476 3.574777 0.000000 10 C 2.393996 2.463986 2.680820 2.123157 0.000000 11 H 2.546364 2.640320 3.483079 2.443111 1.075836 12 H 3.102728 2.543928 2.777959 3.057329 1.074131 13 C 3.453910 4.034679 2.672732 2.121280 2.407982 14 H 4.009820 4.139947 2.754156 3.056365 2.691882 15 H 4.180919 5.003065 3.476658 2.442539 3.375912 16 C 2.784482 3.486398 2.879823 1.075740 1.389351 11 12 13 14 15 11 H 0.000000 12 H 1.801546 0.000000 13 C 3.376073 2.697109 0.000000 14 H 3.744859 2.536232 1.073633 0.000000 15 H 4.252943 3.746917 1.074834 1.801554 0.000000 16 C 2.132094 2.126524 1.387748 2.124418 2.130444 16 16 C 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 1 0 1.796856 -0.035661 1.286314 2 6 0 0.961686 -1.214549 -0.266768 3 1 0 1.272599 -2.145732 0.171564 4 1 0 0.792575 -1.265535 -1.325855 5 6 0 0.999628 1.192618 -0.250090 6 1 0 0.849189 1.269355 -1.310842 7 1 0 1.332096 2.106678 0.209691 8 6 0 1.410856 -0.022409 0.282231 9 1 0 -1.802390 0.011232 -1.283957 10 6 0 -0.965621 1.217787 0.249614 11 1 0 -1.274609 2.140668 -0.208904 12 1 0 -0.811237 1.290141 1.310127 13 6 0 -0.993308 -1.189981 0.265979 14 1 0 -0.825429 -1.246008 1.324924 15 1 0 -1.330577 -2.111747 -0.172046 16 6 0 -1.413086 0.014302 -0.281136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6010425 4.0227014 2.4732546 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 231.7929620392 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000008 -0.004814 0.001770 Ang= -0.59 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=4724649. 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) = -231.619254478 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 1 -0.000227840 0.000068991 0.000129695 2 6 0.000800834 0.000687398 -0.000626947 3 1 0.000379368 0.000291601 0.000261868 4 1 -0.000521840 0.000396748 0.000441606 5 6 0.000627286 -0.000305234 -0.001024930 6 1 -0.000238828 -0.000004711 0.000249351 7 1 0.000154046 0.000014020 0.000046688 8 6 -0.001134452 -0.000815678 0.000355556 9 1 0.000180038 -0.000066317 -0.000151932 10 6 -0.000450472 -0.000170375 0.000497340 11 1 -0.000129432 0.000076215 -0.000059716 12 1 0.000226603 -0.000082859 -0.000291013 13 6 -0.000292072 0.000089572 0.000420547 14 1 0.000667548 0.000245543 -0.000200103 15 1 -0.000271190 0.000762512 -0.000118067 16 6 0.000230404 -0.001187425 0.000070059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187425 RMS 0.000454724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158104 RMS 0.000259568 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 --- -0.05672 0.00872 0.01113 0.01294 0.01485 Eigenvalues --- 0.01610 0.02055 0.02198 0.02613 0.03042 Eigenvalues --- 0.03509 0.03725 0.04311 0.04434 0.05314 Eigenvalues --- 0.05802 0.06089 0.06171 0.06790 0.06924 Eigenvalues --- 0.07113 0.08072 0.10052 0.10965 0.13957 Eigenvalues --- 0.14229 0.14544 0.16815 0.33483 0.35893 Eigenvalues --- 0.37461 0.38978 0.38998 0.39664 0.39751 Eigenvalues --- 0.39849 0.39897 0.40307 0.40497 0.44563 Eigenvalues --- 0.49216 0.54665 Eigenvectors required to have negative eigenvalues: R11 R5 D44 R6 D43 1 0.56004 -0.42167 -0.21694 -0.18844 -0.17917 D2 D33 D38 D18 D1 1 -0.16784 -0.16116 0.15971 -0.15682 -0.14240 RFO step: Lambda0=1.393346619D-07 Lambda=-1.08954047D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00784883 RMS(Int)= 0.00006406 Iteration 2 RMS(Cart)= 0.00005298 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 -0.00006 0.00000 0.00000 0.00000 2.03298 R2 2.03170 0.00051 0.00000 0.00172 0.00173 2.03343 R3 2.02903 0.00025 0.00000 0.00091 0.00091 2.02994 R4 2.62145 0.00116 0.00000 0.00430 0.00429 2.62574 R5 3.82940 0.00010 0.00000 -0.01123 -0.01130 3.81810 R6 4.65518 0.00002 0.00000 -0.00797 -0.00799 4.64718 R7 4.96237 0.00003 0.00000 0.01442 0.01446 4.97683 R8 2.02978 0.00003 0.00000 0.00022 0.00022 2.02999 R9 2.03305 0.00000 0.00000 0.00018 0.00018 2.03323 R10 2.62445 0.00039 0.00000 0.00074 0.00074 2.62519 R11 3.83225 -0.00016 0.00000 -0.00854 -0.00850 3.82375 R12 2.03285 -0.00001 0.00000 0.00033 0.00033 2.03319 R13 2.03304 0.00003 0.00000 0.00024 0.00024 2.03328 R14 2.02981 0.00003 0.00000 0.00027 0.00027 2.03009 R15 2.62549 0.00000 0.00000 -0.00121 -0.00120 2.62429 R16 2.02887 0.00033 0.00000 0.00119 0.00119 2.03006 R17 2.03114 0.00077 0.00000 0.00209 0.00211 2.03325 R18 2.62246 0.00102 0.00000 0.00257 0.00258 2.62504 A1 1.98949 -0.00013 0.00000 -0.00292 -0.00298 1.98651 A2 2.08212 0.00024 0.00000 -0.00544 -0.00549 2.07663 A3 1.75413 -0.00002 0.00000 0.00449 0.00448 1.75861 A4 2.07393 -0.00021 0.00000 -0.00145 -0.00150 2.07243 A5 1.67895 0.00036 0.00000 0.00736 0.00735 1.68630 A6 1.44454 0.00016 0.00000 -0.00169 -0.00166 1.44288 A7 1.77003 -0.00017 0.00000 0.00623 0.00621 1.77624 A8 2.21314 0.00004 0.00000 0.00739 0.00728 2.22042 A9 1.98738 0.00003 0.00000 -0.00082 -0.00083 1.98654 A10 2.07431 -0.00011 0.00000 -0.00076 -0.00078 2.07353 A11 1.67773 0.00021 0.00000 0.00527 0.00528 1.68301 A12 2.08059 -0.00003 0.00000 -0.00327 -0.00326 2.07733 A13 1.75547 -0.00015 0.00000 0.00003 0.00005 1.75552 A14 1.77558 0.00014 0.00000 0.00357 0.00353 1.77911 A15 2.06572 -0.00005 0.00000 -0.00244 -0.00242 2.06330 A16 2.06549 -0.00012 0.00000 -0.00188 -0.00187 2.06362 A17 2.09935 0.00014 0.00000 0.00241 0.00235 2.10169 A18 1.75581 -0.00001 0.00000 -0.00011 -0.00011 1.75569 A19 1.67583 0.00030 0.00000 0.00805 0.00805 1.68387 A20 1.77954 -0.00014 0.00000 -0.00321 -0.00321 1.77632 A21 1.98700 -0.00001 0.00000 -0.00096 -0.00097 1.98603 A22 2.08031 -0.00001 0.00000 -0.00198 -0.00198 2.07833 A23 2.07351 -0.00006 0.00000 0.00056 0.00056 2.07408 A24 1.67882 0.00036 0.00000 0.00810 0.00808 1.68690 A25 1.77083 -0.00004 0.00000 0.00264 0.00261 1.77344 A26 1.98916 -0.00006 0.00000 -0.00223 -0.00227 1.98689 A27 2.07309 -0.00021 0.00000 0.00051 0.00048 2.07358 A28 2.08131 0.00027 0.00000 -0.00437 -0.00435 2.07697 A29 1.20971 0.00014 0.00000 -0.00742 -0.00746 1.20225 A30 2.06593 -0.00026 0.00000 -0.00297 -0.00296 2.06297 A31 2.06521 -0.00013 0.00000 -0.00316 -0.00314 2.06207 A32 2.09864 0.00039 0.00000 0.00588 0.00585 2.10449 D1 -0.32463 0.00007 0.00000 0.00034 0.00039 -0.32424 D2 -3.11788 0.00021 0.00000 0.00686 0.00694 -3.11094 D3 -2.89447 0.00028 0.00000 0.01982 0.01978 -2.87469 D4 0.59547 0.00043 0.00000 0.02634 0.02633 0.62180 D5 1.57883 0.00003 0.00000 0.00771 0.00769 1.58652 D6 -1.21442 0.00017 0.00000 0.01424 0.01424 -1.20018 D7 1.58351 0.00021 0.00000 0.01808 0.01812 1.60163 D8 -1.20974 0.00035 0.00000 0.02461 0.02467 -1.18507 D9 1.01928 -0.00016 0.00000 -0.02142 -0.02143 0.99785 D10 3.13237 -0.00029 0.00000 -0.01777 -0.01777 3.11459 D11 3.04129 -0.00020 0.00000 -0.02161 -0.02162 3.01966 D12 -1.12881 -0.00033 0.00000 -0.01796 -0.01797 -1.14678 D13 -1.12809 -0.00036 0.00000 -0.01937 -0.01935 -1.14744 D14 0.98500 -0.00048 0.00000 -0.01572 -0.01570 0.96930 D15 0.80046 0.00013 0.00000 0.01398 0.01392 0.81438 D16 2.87564 -0.00014 0.00000 -0.00742 -0.00739 2.86824 D17 -0.61425 -0.00027 0.00000 -0.01405 -0.01405 -0.62830 D18 0.31259 0.00006 0.00000 0.00187 0.00187 0.31447 D19 3.10589 -0.00007 0.00000 -0.00477 -0.00478 3.10110 D20 -1.59555 0.00016 0.00000 0.00081 0.00083 -1.59472 D21 1.19774 0.00003 0.00000 -0.00582 -0.00583 1.19192 D22 -0.98289 0.00006 0.00000 0.00182 0.00183 -0.98106 D23 -3.00186 -0.00001 0.00000 0.00077 0.00077 -3.00109 D24 1.16654 0.00000 0.00000 -0.00153 -0.00151 1.16502 D25 1.03689 0.00012 0.00000 0.00234 0.00235 1.03924 D26 -0.98208 0.00005 0.00000 0.00129 0.00129 -0.98079 D27 -3.09687 0.00006 0.00000 -0.00100 -0.00100 -3.09786 D28 -3.09811 0.00008 0.00000 0.00010 0.00010 -3.09801 D29 1.16611 0.00001 0.00000 -0.00096 -0.00096 1.16515 D30 -0.94869 0.00002 0.00000 -0.00325 -0.00324 -0.95193 D31 -1.59694 0.00006 0.00000 0.00251 0.00251 -1.59443 D32 1.19378 0.00003 0.00000 0.00106 0.00104 1.19482 D33 0.31414 -0.00004 0.00000 -0.00060 -0.00059 0.31354 D34 3.10486 -0.00007 0.00000 -0.00206 -0.00206 3.10279 D35 2.87436 -0.00018 0.00000 -0.00532 -0.00531 2.86904 D36 -0.61811 -0.00021 0.00000 -0.00677 -0.00678 -0.62489 D37 -1.40484 -0.00013 0.00000 -0.00355 -0.00358 -1.40842 D38 2.28608 -0.00005 0.00000 0.00710 0.00701 2.29308 D39 1.58208 -0.00010 0.00000 0.00425 0.00427 1.58635 D40 -1.20878 -0.00005 0.00000 0.00566 0.00570 -1.20308 D41 -2.89116 0.00023 0.00000 0.01570 0.01568 -2.87547 D42 0.60117 0.00029 0.00000 0.01712 0.01711 0.61828 D43 -0.32514 0.00021 0.00000 0.00359 0.00361 -0.32152 D44 -3.11600 0.00026 0.00000 0.00500 0.00504 -3.11096 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.027040 0.001800 NO RMS Displacement 0.007845 0.001200 NO Predicted change in Energy=-5.482655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.929585 -0.433783 1.159516 2 6 0 0.335526 1.149917 -0.121345 3 1 0 0.765652 1.910256 0.506945 4 1 0 -0.458778 1.505621 -0.750995 5 6 0 -0.231148 -1.169894 -0.456708 6 1 0 -1.061294 -0.947499 -1.101190 7 1 0 -0.225354 -2.180949 -0.088766 8 6 0 0.284485 -0.158393 0.343818 9 1 0 0.573071 0.296233 -3.186514 10 6 0 1.162320 -1.298284 -1.918242 11 1 0 0.720826 -2.051697 -2.546852 12 1 0 1.957481 -1.664729 -1.295743 13 6 0 1.738940 1.018250 -1.568868 14 1 0 2.564409 0.787495 -0.921263 15 1 0 1.743410 2.029786 -1.935532 16 6 0 1.217633 0.012680 -2.373043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121702 0.000000 3 H 2.438698 1.076045 0.000000 4 H 3.055961 1.074199 1.801491 0.000000 5 C 2.121637 2.411454 3.377805 2.701260 0.000000 6 H 3.055863 2.703767 3.753744 2.550189 1.074225 7 H 2.438172 3.377916 4.251461 3.752843 1.075940 8 C 1.075806 1.389480 2.130127 2.126028 1.389192 9 H 4.421313 3.190684 4.035319 2.908451 3.201272 10 C 3.205327 3.147398 4.041486 3.442718 2.023442 11 H 4.049493 4.035080 5.002475 4.155849 2.460189 12 H 2.932592 3.454299 4.177399 4.023205 2.395608 13 C 3.194924 2.020453 2.460074 2.395081 3.147400 14 H 2.914414 2.395650 2.556540 3.111970 3.444173 15 H 4.038664 2.459183 2.633627 2.554899 4.040266 16 C 3.572293 2.672371 3.478421 2.769525 2.677647 6 7 8 9 10 6 H 0.000000 7 H 1.801443 0.000000 8 C 2.126466 2.130211 0.000000 9 H 2.926875 4.045980 3.571164 0.000000 10 C 2.394804 2.460024 2.680832 2.120899 0.000000 11 H 2.546594 2.637072 3.482954 2.437985 1.075964 12 H 3.108902 2.547164 2.784982 3.055647 1.074275 13 C 3.453144 4.035347 2.675499 2.120693 2.412651 14 H 4.023469 4.157823 2.773660 3.055836 2.703756 15 H 4.174532 5.001686 3.480233 2.437182 3.378463 16 C 2.780839 3.480251 2.877736 1.075917 1.388716 11 12 13 14 15 11 H 0.000000 12 H 1.801204 0.000000 13 C 3.378992 2.705686 0.000000 14 H 3.755310 2.553820 1.074263 0.000000 15 H 4.251810 3.755608 1.075949 1.801685 0.000000 16 C 2.130418 2.126418 1.389111 2.126455 2.129923 16 16 C 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 1 0 1.802780 -0.004217 1.281762 2 6 0 0.976445 -1.204404 -0.260424 3 1 0 1.304952 -2.125999 0.187479 4 1 0 0.821393 -1.268817 -1.321420 5 6 0 0.978215 1.207037 -0.252610 6 1 0 0.828745 1.281349 -1.313787 7 1 0 1.300216 2.125419 0.206233 8 6 0 1.412614 -0.000573 0.279208 9 1 0 -1.798965 -0.007353 -1.282497 10 6 0 -0.981123 1.206151 0.252677 11 1 0 -1.304310 2.123831 -0.206790 12 1 0 -0.832650 1.281693 1.313958 13 6 0 -0.975636 -1.206481 0.260734 14 1 0 -0.821092 -1.272089 1.321795 15 1 0 -1.301617 -2.127941 -0.189060 16 6 0 -1.410424 -0.002710 -0.279196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909160 4.0318087 2.4717940 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 231.7476638398 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000070 0.000242 -0.007016 Ang= 0.80 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=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) = -231.619311667 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 1 -0.000035920 0.000012375 0.000048898 2 6 0.000225904 0.000118776 0.000217824 3 1 0.000221583 0.000014275 -0.000202177 4 1 0.000086994 0.000185033 -0.000110760 5 6 -0.000167972 0.000168399 0.000553546 6 1 0.000131754 -0.000068844 -0.000226732 7 1 0.000053652 -0.000047780 -0.000034342 8 6 0.000004386 -0.000541512 -0.000281617 9 1 0.000042338 -0.000032361 -0.000017877 10 6 0.000258052 0.000150369 0.000071269 11 1 -0.000126470 0.000106421 -0.000007645 12 1 -0.000161211 0.000009014 0.000219565 13 6 -0.000350125 0.000093477 0.000423418 14 1 -0.000025446 0.000120977 0.000088641 15 1 -0.000167322 0.000062193 0.000130990 16 6 0.000009805 -0.000350811 -0.000873001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873001 RMS 0.000230183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435695 RMS 0.000119413 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05718 0.00487 0.01078 0.01241 0.01420 Eigenvalues --- 0.01624 0.02053 0.02383 0.02605 0.03041 Eigenvalues --- 0.03528 0.03727 0.04320 0.04491 0.05425 Eigenvalues --- 0.05794 0.06083 0.06176 0.06782 0.06919 Eigenvalues --- 0.07128 0.08064 0.10047 0.10967 0.13948 Eigenvalues --- 0.14232 0.14537 0.16823 0.33452 0.35875 Eigenvalues --- 0.37416 0.38976 0.38998 0.39664 0.39751 Eigenvalues --- 0.39847 0.39897 0.40307 0.40497 0.44558 Eigenvalues --- 0.49216 0.54648 Eigenvectors required to have negative eigenvalues: R11 R5 D44 R6 D43 1 0.54882 -0.43276 -0.21179 -0.19301 -0.17713 D38 D2 D33 D18 D19 1 0.16804 -0.16106 -0.15970 -0.15500 -0.14318 RFO step: Lambda0=2.304722157D-06 Lambda=-4.25400878D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00869103 RMS(Int)= 0.00006924 Iteration 2 RMS(Cart)= 0.00005646 RMS(Int)= 0.00001658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00001 0.00000 0.00030 0.00030 2.03328 R2 2.03343 -0.00001 0.00000 0.00041 0.00041 2.03384 R3 2.02994 0.00006 0.00000 0.00027 0.00027 2.03022 R4 2.62574 0.00029 0.00000 -0.00046 -0.00048 2.62526 R5 3.81810 -0.00016 0.00000 -0.00907 -0.00911 3.80899 R6 4.64718 -0.00007 0.00000 -0.00901 -0.00903 4.63815 R7 4.97683 -0.00018 0.00000 -0.00221 -0.00219 4.97464 R8 2.02999 0.00002 0.00000 0.00009 0.00009 2.03008 R9 2.03323 0.00003 0.00000 0.00034 0.00034 2.03357 R10 2.62519 -0.00022 0.00000 0.00033 0.00033 2.62553 R11 3.82375 0.00004 0.00000 -0.01684 -0.01682 3.80693 R12 2.03319 -0.00002 0.00000 -0.00030 -0.00030 2.03289 R13 2.03328 -0.00002 0.00000 0.00018 0.00018 2.03346 R14 2.03009 0.00000 0.00000 -0.00014 -0.00014 2.02994 R15 2.62429 0.00002 0.00000 0.00265 0.00266 2.62695 R16 2.03006 0.00001 0.00000 -0.00006 -0.00006 2.03000 R17 2.03325 0.00010 0.00000 0.00082 0.00082 2.03407 R18 2.62504 0.00044 0.00000 0.00139 0.00139 2.62643 A1 1.98651 -0.00006 0.00000 -0.00051 -0.00052 1.98599 A2 2.07663 0.00006 0.00000 -0.00186 -0.00185 2.07478 A3 1.75861 -0.00005 0.00000 -0.00252 -0.00253 1.75608 A4 2.07243 0.00007 0.00000 0.00523 0.00523 2.07766 A5 1.68630 -0.00007 0.00000 -0.00437 -0.00437 1.68193 A6 1.44288 -0.00012 0.00000 -0.01162 -0.01159 1.43129 A7 1.77624 -0.00001 0.00000 0.00172 0.00170 1.77793 A8 2.22042 0.00002 0.00000 0.00269 0.00262 2.22304 A9 1.98654 -0.00001 0.00000 -0.00148 -0.00148 1.98506 A10 2.07353 0.00018 0.00000 0.00293 0.00293 2.07646 A11 1.68301 -0.00017 0.00000 -0.00117 -0.00117 1.68185 A12 2.07733 -0.00004 0.00000 -0.00079 -0.00079 2.07655 A13 1.75552 0.00004 0.00000 0.00151 0.00153 1.75704 A14 1.77911 -0.00011 0.00000 -0.00147 -0.00149 1.77762 A15 2.06330 -0.00008 0.00000 -0.00109 -0.00107 2.06224 A16 2.06362 -0.00008 0.00000 -0.00104 -0.00102 2.06260 A17 2.10169 0.00016 0.00000 0.00313 0.00308 2.10477 A18 1.75569 -0.00007 0.00000 0.00126 0.00127 1.75696 A19 1.68387 -0.00030 0.00000 -0.00349 -0.00349 1.68039 A20 1.77632 0.00024 0.00000 0.00601 0.00600 1.78232 A21 1.98603 0.00009 0.00000 0.00013 0.00012 1.98615 A22 2.07833 -0.00016 0.00000 -0.00326 -0.00326 2.07507 A23 2.07408 0.00014 0.00000 0.00091 0.00091 2.07498 A24 1.68690 -0.00014 0.00000 -0.00486 -0.00488 1.68202 A25 1.77344 0.00017 0.00000 0.00974 0.00973 1.78317 A26 1.98689 0.00002 0.00000 -0.00014 -0.00016 1.98672 A27 2.07358 -0.00001 0.00000 0.00198 0.00199 2.07556 A28 2.07697 -0.00004 0.00000 -0.00434 -0.00431 2.07265 A29 1.20225 -0.00003 0.00000 -0.00497 -0.00501 1.19724 A30 2.06297 0.00012 0.00000 0.00077 0.00077 2.06373 A31 2.06207 0.00020 0.00000 0.00184 0.00184 2.06391 A32 2.10449 -0.00035 0.00000 -0.00479 -0.00483 2.09967 D1 -0.32424 0.00007 0.00000 0.01438 0.01440 -0.30984 D2 -3.11094 0.00007 0.00000 0.01145 0.01148 -3.09946 D3 -2.87469 -0.00004 0.00000 0.00938 0.00936 -2.86533 D4 0.62180 -0.00004 0.00000 0.00645 0.00644 0.62824 D5 1.58652 0.00003 0.00000 0.01168 0.01167 1.59818 D6 -1.20018 0.00003 0.00000 0.00875 0.00875 -1.19143 D7 1.60163 0.00006 0.00000 0.01957 0.01958 1.62121 D8 -1.18507 0.00006 0.00000 0.01664 0.01666 -1.16841 D9 0.99785 -0.00002 0.00000 -0.01844 -0.01843 0.97942 D10 3.11459 -0.00003 0.00000 -0.01532 -0.01533 3.09926 D11 3.01966 -0.00011 0.00000 -0.02070 -0.02069 2.99898 D12 -1.14678 -0.00012 0.00000 -0.01758 -0.01759 -1.16437 D13 -1.14744 -0.00006 0.00000 -0.01611 -0.01610 -1.16354 D14 0.96930 -0.00007 0.00000 -0.01298 -0.01300 0.95630 D15 0.81438 0.00000 0.00000 0.01291 0.01289 0.82727 D16 2.86824 0.00015 0.00000 0.00008 0.00008 2.86833 D17 -0.62830 0.00015 0.00000 0.00300 0.00299 -0.62531 D18 0.31447 -0.00010 0.00000 -0.00065 -0.00065 0.31382 D19 3.10110 -0.00010 0.00000 0.00227 0.00226 3.10336 D20 -1.59472 -0.00006 0.00000 -0.00119 -0.00119 -1.59592 D21 1.19192 -0.00006 0.00000 0.00173 0.00172 1.19363 D22 -0.98106 0.00005 0.00000 -0.00526 -0.00526 -0.98632 D23 -3.00109 0.00005 0.00000 -0.00475 -0.00475 -3.00584 D24 1.16502 -0.00006 0.00000 -0.00617 -0.00616 1.15886 D25 1.03924 0.00001 0.00000 -0.00678 -0.00678 1.03246 D26 -0.98079 0.00001 0.00000 -0.00626 -0.00626 -0.98705 D27 -3.09786 -0.00010 0.00000 -0.00769 -0.00768 -3.10554 D28 -3.09801 -0.00006 0.00000 -0.00760 -0.00760 -3.10561 D29 1.16515 -0.00006 0.00000 -0.00709 -0.00708 1.15806 D30 -0.95193 -0.00017 0.00000 -0.00851 -0.00850 -0.96043 D31 -1.59443 -0.00004 0.00000 0.00036 0.00037 -1.59406 D32 1.19482 -0.00011 0.00000 -0.00617 -0.00616 1.18866 D33 0.31354 -0.00003 0.00000 0.00452 0.00451 0.31805 D34 3.10279 -0.00010 0.00000 -0.00202 -0.00202 3.10077 D35 2.86904 0.00012 0.00000 0.00048 0.00048 2.86953 D36 -0.62489 0.00005 0.00000 -0.00605 -0.00605 -0.63094 D37 -1.40842 0.00017 0.00000 0.01118 0.01117 -1.39725 D38 2.29308 0.00022 0.00000 0.01478 0.01474 2.30782 D39 1.58635 0.00009 0.00000 0.00959 0.00959 1.59594 D40 -1.20308 0.00018 0.00000 0.01633 0.01634 -1.18674 D41 -2.87547 0.00002 0.00000 0.01052 0.01052 -2.86495 D42 0.61828 0.00011 0.00000 0.01726 0.01726 0.63555 D43 -0.32152 -0.00002 0.00000 0.00592 0.00594 -0.31558 D44 -3.11096 0.00007 0.00000 0.01266 0.01269 -3.09827 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.031429 0.001800 NO RMS Displacement 0.008680 0.001200 NO Predicted change in Energy=-2.024649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.925771 -0.440381 1.159438 2 6 0 0.340976 1.149231 -0.117097 3 1 0 0.782231 1.902069 0.512877 4 1 0 -0.451407 1.517305 -0.742290 5 6 0 -0.231549 -1.169923 -0.461753 6 1 0 -1.058401 -0.946892 -1.110314 7 1 0 -0.229950 -2.181292 -0.094105 8 6 0 0.284809 -0.160856 0.341678 9 1 0 0.578202 0.288455 -3.195655 10 6 0 1.161247 -1.297849 -1.911628 11 1 0 0.725441 -2.054711 -2.540231 12 1 0 1.952936 -1.660054 -1.282391 13 6 0 1.731145 1.020106 -1.570896 14 1 0 2.559708 0.798229 -0.924196 15 1 0 1.726778 2.030881 -1.940922 16 6 0 1.218823 0.010692 -2.377298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.120942 0.000000 3 H 2.434280 1.076261 0.000000 4 H 3.057078 1.074344 1.801485 0.000000 5 C 2.121292 2.413513 3.378577 2.710762 0.000000 6 H 3.057003 2.708961 3.760220 2.564400 1.074271 7 H 2.436766 3.379181 4.250502 3.761490 1.076120 8 C 1.075964 1.389229 2.128942 2.129137 1.389368 9 H 4.429317 3.205422 4.049517 2.930728 3.202622 10 C 3.197209 3.143467 4.032536 3.448636 2.014543 11 H 4.041503 4.035422 4.998079 4.168556 2.453314 12 H 2.916367 3.442151 4.157193 4.020967 2.384460 13 C 3.199434 2.015632 2.453651 2.386907 3.143023 14 H 2.923258 2.386919 2.538319 3.101124 3.446533 15 H 4.044872 2.454403 2.632468 2.538694 4.033378 16 C 3.577409 2.678693 3.481527 2.780791 2.677078 6 7 8 9 10 6 H 0.000000 7 H 1.800765 0.000000 8 C 2.128461 2.130034 0.000000 9 H 2.924586 4.046279 3.577805 0.000000 10 C 2.385814 2.453424 2.671757 2.122505 0.000000 11 H 2.540476 2.629130 3.476528 2.437558 1.076061 12 H 3.099413 2.539430 2.769087 3.057313 1.074199 13 C 3.444239 4.034322 2.672920 2.122365 2.411182 14 H 4.021294 4.165188 2.774428 3.057084 2.706337 15 H 4.161042 4.998192 3.477535 2.435083 3.376556 16 C 2.776323 3.480907 2.880043 1.075758 1.390124 11 12 13 14 15 11 H 0.000000 12 H 1.801294 0.000000 13 C 3.377211 2.704752 0.000000 14 H 3.757043 2.557270 1.074229 0.000000 15 H 4.248990 3.756037 1.076385 1.801926 0.000000 16 C 2.129757 2.128177 1.389847 2.128308 2.128287 16 16 C 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 1 0 1.808673 0.002361 1.275084 2 6 0 0.976520 -1.206266 -0.256300 3 1 0 1.302226 -2.123562 0.202853 4 1 0 0.821057 -1.283707 -1.316512 5 6 0 0.973623 1.207245 -0.258157 6 1 0 0.815743 1.280688 -1.318222 7 1 0 1.299038 2.126934 0.196059 8 6 0 1.411578 0.001343 0.275077 9 1 0 -1.813199 0.000077 -1.274600 10 6 0 -0.973687 1.204881 0.257946 11 1 0 -1.300862 2.124558 -0.194887 12 1 0 -0.814401 1.276273 1.317868 13 6 0 -0.972900 -1.206300 0.256081 14 1 0 -0.817490 -1.280995 1.316381 15 1 0 -1.299016 -2.124426 -0.201411 16 6 0 -1.415428 -0.000602 -0.275083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924976 4.0416336 2.4738741 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 231.8432107789 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000015 -0.001311 0.000064 Ang= 0.15 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=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) = -231.619304747 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 1 0.000075294 -0.000020541 -0.000175724 2 6 -0.000035661 0.000230611 -0.000053607 3 1 -0.000148672 -0.000017599 -0.000128154 4 1 -0.000111683 -0.000252946 0.000181690 5 6 -0.000303744 -0.000017467 -0.000377002 6 1 -0.000139489 0.000202068 0.000266572 7 1 0.000064973 0.000065290 0.000018687 8 6 -0.000448316 0.000052162 0.000393573 9 1 -0.000034792 0.000003216 0.000034370 10 6 0.000323146 -0.000183927 -0.000626398 11 1 0.000041805 -0.000146431 0.000077697 12 1 0.000226848 0.000012299 -0.000259494 13 6 0.000478121 0.000519563 -0.001086604 14 1 0.000019889 -0.000040469 -0.000101404 15 1 0.000213958 -0.000043375 0.000362027 16 6 -0.000221677 -0.000362454 0.001473773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473773 RMS 0.000350003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726001 RMS 0.000180523 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05692 0.00160 0.01069 0.01304 0.01427 Eigenvalues --- 0.01615 0.02029 0.02444 0.02592 0.03056 Eigenvalues --- 0.03532 0.03728 0.04333 0.04540 0.05639 Eigenvalues --- 0.05804 0.06080 0.06214 0.06777 0.06921 Eigenvalues --- 0.07243 0.08072 0.10047 0.10985 0.13977 Eigenvalues --- 0.14250 0.14556 0.17011 0.33421 0.35880 Eigenvalues --- 0.37404 0.38975 0.38997 0.39664 0.39751 Eigenvalues --- 0.39852 0.39897 0.40308 0.40497 0.44560 Eigenvalues --- 0.49216 0.54644 Eigenvectors required to have negative eigenvalues: R11 R5 D44 R6 D43 1 0.55474 -0.43011 -0.20812 -0.19791 -0.17147 D38 D33 D2 D18 R10 1 0.16403 -0.16027 -0.15831 -0.15591 -0.14261 RFO step: Lambda0=6.217248938D-15 Lambda=-3.86129484D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397810 RMS(Int)= 0.00001532 Iteration 2 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 -0.00008 0.00000 -0.00029 -0.00029 2.03299 R2 2.03384 -0.00006 0.00000 -0.00053 -0.00053 2.03331 R3 2.03022 -0.00011 0.00000 -0.00019 -0.00019 2.03003 R4 2.62526 0.00004 0.00000 0.00068 0.00067 2.62593 R5 3.80899 0.00033 0.00000 0.00720 0.00720 3.81619 R6 4.63815 0.00011 0.00000 0.00410 0.00411 4.64225 R7 4.97464 -0.00008 0.00000 0.00591 0.00591 4.98055 R8 2.03008 -0.00001 0.00000 0.00004 0.00004 2.03012 R9 2.03357 -0.00005 0.00000 -0.00024 -0.00024 2.03333 R10 2.62553 0.00009 0.00000 0.00027 0.00027 2.62580 R11 3.80693 0.00042 0.00000 0.00821 0.00821 3.81514 R12 2.03289 0.00000 0.00000 0.00033 0.00033 2.03322 R13 2.03346 0.00004 0.00000 -0.00008 -0.00008 2.03338 R14 2.02994 0.00001 0.00000 0.00025 0.00025 2.03019 R15 2.62695 -0.00023 0.00000 -0.00182 -0.00181 2.62514 R16 2.03000 -0.00004 0.00000 0.00017 0.00017 2.03017 R17 2.03407 -0.00017 0.00000 -0.00060 -0.00060 2.03348 R18 2.62643 -0.00012 0.00000 -0.00120 -0.00120 2.62523 A1 1.98599 0.00008 0.00000 0.00037 0.00037 1.98636 A2 2.07478 0.00011 0.00000 -0.00026 -0.00026 2.07453 A3 1.75608 -0.00006 0.00000 -0.00017 -0.00017 1.75590 A4 2.07766 -0.00028 0.00000 -0.00233 -0.00234 2.07532 A5 1.68193 0.00009 0.00000 0.00118 0.00119 1.68312 A6 1.43129 0.00020 0.00000 0.00045 0.00045 1.43174 A7 1.77793 0.00011 0.00000 0.00286 0.00287 1.78080 A8 2.22304 0.00007 0.00000 0.00232 0.00232 2.22536 A9 1.98506 0.00008 0.00000 0.00110 0.00110 1.98617 A10 2.07646 -0.00022 0.00000 -0.00300 -0.00300 2.07346 A11 1.68185 0.00023 0.00000 0.00359 0.00360 1.68544 A12 2.07655 0.00000 0.00000 0.00030 0.00030 2.07685 A13 1.75704 -0.00015 0.00000 -0.00154 -0.00154 1.75550 A14 1.77762 0.00015 0.00000 0.00084 0.00084 1.77846 A15 2.06224 0.00010 0.00000 0.00007 0.00008 2.06231 A16 2.06260 0.00007 0.00000 -0.00008 -0.00007 2.06253 A17 2.10477 -0.00020 0.00000 -0.00118 -0.00120 2.10357 A18 1.75696 0.00004 0.00000 -0.00223 -0.00223 1.75473 A19 1.68039 0.00047 0.00000 0.00667 0.00667 1.68705 A20 1.78232 -0.00047 0.00000 -0.00712 -0.00710 1.77522 A21 1.98615 -0.00011 0.00000 -0.00045 -0.00044 1.98571 A22 2.07507 0.00021 0.00000 0.00291 0.00290 2.07796 A23 2.07498 -0.00012 0.00000 -0.00078 -0.00077 2.07422 A24 1.68202 0.00020 0.00000 0.00209 0.00209 1.68411 A25 1.78317 -0.00033 0.00000 -0.00537 -0.00535 1.77781 A26 1.98672 -0.00018 0.00000 -0.00182 -0.00183 1.98490 A27 2.07556 -0.00011 0.00000 0.00115 0.00114 2.07671 A28 2.07265 0.00039 0.00000 0.00327 0.00327 2.07592 A29 1.19724 0.00013 0.00000 0.00026 0.00026 1.19750 A30 2.06373 -0.00031 0.00000 -0.00204 -0.00204 2.06170 A31 2.06391 -0.00035 0.00000 -0.00252 -0.00253 2.06138 A32 2.09967 0.00073 0.00000 0.00642 0.00641 2.10608 D1 -0.30984 -0.00011 0.00000 -0.00249 -0.00249 -0.31233 D2 -3.09946 -0.00007 0.00000 0.00128 0.00128 -3.09818 D3 -2.86533 0.00001 0.00000 0.00145 0.00145 -2.86388 D4 0.62824 0.00006 0.00000 0.00522 0.00522 0.63346 D5 1.59818 -0.00006 0.00000 -0.00092 -0.00092 1.59726 D6 -1.19143 -0.00001 0.00000 0.00285 0.00285 -1.18858 D7 1.62121 -0.00007 0.00000 0.00120 0.00120 1.62241 D8 -1.16841 -0.00003 0.00000 0.00497 0.00497 -1.16344 D9 0.97942 0.00002 0.00000 -0.00480 -0.00480 0.97461 D10 3.09926 -0.00012 0.00000 -0.00433 -0.00434 3.09492 D11 2.99898 0.00011 0.00000 -0.00414 -0.00414 2.99483 D12 -1.16437 -0.00003 0.00000 -0.00367 -0.00368 -1.16804 D13 -1.16354 -0.00012 0.00000 -0.00549 -0.00549 -1.16903 D14 0.95630 -0.00026 0.00000 -0.00501 -0.00502 0.95128 D15 0.82727 -0.00006 0.00000 0.00324 0.00324 0.83050 D16 2.86833 -0.00014 0.00000 0.00040 0.00040 2.86873 D17 -0.62531 -0.00018 0.00000 -0.00334 -0.00334 -0.62865 D18 0.31382 0.00008 0.00000 0.00296 0.00296 0.31677 D19 3.10336 0.00004 0.00000 -0.00079 -0.00079 3.10258 D20 -1.59592 0.00016 0.00000 0.00415 0.00415 -1.59176 D21 1.19363 0.00012 0.00000 0.00041 0.00041 1.19404 D22 -0.98632 -0.00009 0.00000 -0.00440 -0.00441 -0.99073 D23 -3.00584 -0.00011 0.00000 -0.00521 -0.00521 -3.01105 D24 1.15886 -0.00002 0.00000 -0.00467 -0.00465 1.15420 D25 1.03246 0.00002 0.00000 -0.00264 -0.00265 1.02981 D26 -0.98705 0.00000 0.00000 -0.00345 -0.00345 -0.99051 D27 -3.10554 0.00010 0.00000 -0.00291 -0.00289 -3.10844 D28 -3.10561 0.00003 0.00000 -0.00259 -0.00259 -3.10820 D29 1.15806 0.00001 0.00000 -0.00340 -0.00340 1.15466 D30 -0.96043 0.00010 0.00000 -0.00286 -0.00284 -0.96327 D31 -1.59406 0.00010 0.00000 0.00389 0.00390 -1.59016 D32 1.18866 0.00022 0.00000 0.00908 0.00909 1.19775 D33 0.31805 -0.00008 0.00000 -0.00230 -0.00230 0.31575 D34 3.10077 0.00004 0.00000 0.00288 0.00289 3.10366 D35 2.86953 -0.00014 0.00000 0.00062 0.00062 2.87014 D36 -0.63094 -0.00001 0.00000 0.00581 0.00581 -0.62513 D37 -1.39725 -0.00021 0.00000 -0.00109 -0.00110 -1.39834 D38 2.30782 -0.00034 0.00000 -0.00584 -0.00584 2.30198 D39 1.59594 -0.00007 0.00000 -0.00039 -0.00040 1.59554 D40 -1.18674 -0.00020 0.00000 -0.00567 -0.00569 -1.19243 D41 -2.86495 -0.00008 0.00000 -0.00082 -0.00083 -2.86578 D42 0.63555 -0.00021 0.00000 -0.00611 -0.00611 0.62943 D43 -0.31558 0.00005 0.00000 0.00327 0.00327 -0.31232 D44 -3.09827 -0.00008 0.00000 -0.00202 -0.00202 -3.10029 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.013254 0.001800 NO RMS Displacement 0.003983 0.001200 NO Predicted change in Energy=-1.931815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.922449 -0.442366 1.160083 2 6 0 0.341318 1.148994 -0.116350 3 1 0 0.782905 1.900769 0.514178 4 1 0 -0.452219 1.517290 -0.739775 5 6 0 -0.234067 -1.168737 -0.463053 6 1 0 -1.060499 -0.941343 -1.110670 7 1 0 -0.235049 -2.180469 -0.096785 8 6 0 0.281832 -0.161185 0.342819 9 1 0 0.573767 0.285785 -3.189109 10 6 0 1.165478 -1.300359 -1.912141 11 1 0 0.728889 -2.058019 -2.539166 12 1 0 1.959950 -1.661600 -1.285637 13 6 0 1.733491 1.021544 -1.573662 14 1 0 2.564713 0.803656 -0.928869 15 1 0 1.725677 2.032021 -1.943527 16 6 0 1.218128 0.009031 -2.373119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121183 0.000000 3 H 2.434532 1.075979 0.000000 4 H 3.056047 1.074245 1.801385 0.000000 5 C 2.121253 2.413120 3.378029 2.709041 0.000000 6 H 3.055712 2.706154 3.757110 2.559774 1.074293 7 H 2.437318 3.379039 4.250413 3.759524 1.075991 8 C 1.075813 1.389584 2.128872 2.127938 1.389511 9 H 4.423489 3.200157 4.045522 2.927198 3.193683 10 C 3.199027 3.146972 4.034924 3.454060 2.018887 11 H 4.041316 4.037967 4.999783 4.173207 2.455270 12 H 2.923095 3.447700 4.161159 4.027637 2.394424 13 C 3.205337 2.019442 2.456772 2.391330 3.146755 14 H 2.934846 2.392264 2.541826 3.105947 3.455501 15 H 4.049711 2.456575 2.635595 2.541102 4.034507 16 C 3.574171 2.676063 3.479163 2.780776 2.672893 6 7 8 9 10 6 H 0.000000 7 H 1.801323 0.000000 8 C 2.126765 2.130241 0.000000 9 H 2.914889 4.037210 3.572048 0.000000 10 C 2.392952 2.455928 2.676451 2.120525 0.000000 11 H 2.547445 2.628573 3.479034 2.437192 1.076019 12 H 3.110063 2.549630 2.778344 3.055653 1.074331 13 C 3.445819 4.038466 2.679378 2.120370 2.414217 14 H 4.027435 4.175647 2.785616 3.056263 2.711376 15 H 4.159005 4.999997 3.481698 2.434689 3.379285 16 C 2.772928 3.476684 2.877837 1.075934 1.389164 11 12 13 14 15 11 H 0.000000 12 H 1.801108 0.000000 13 C 3.380108 2.708045 0.000000 14 H 3.761979 2.563300 1.074320 0.000000 15 H 4.251681 3.759061 1.076069 1.800665 0.000000 16 C 2.130639 2.126952 1.389213 2.128515 2.129470 16 16 C 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 1 0 1.807488 0.004830 1.277620 2 6 0 0.977619 -1.206343 -0.253326 3 1 0 1.302510 -2.122777 0.207464 4 1 0 0.827005 -1.283940 -1.314125 5 6 0 0.974232 1.206767 -0.258851 6 1 0 0.819673 1.275817 -1.319723 7 1 0 1.298507 2.127612 0.193528 8 6 0 1.413228 0.002087 0.276658 9 1 0 -1.802107 0.002547 -1.279345 10 6 0 -0.977041 1.206123 0.259258 11 1 0 -1.301332 2.126530 -0.194068 12 1 0 -0.824255 1.276281 1.320352 13 6 0 -0.977171 -1.208088 0.253565 14 1 0 -0.827490 -1.287010 1.314476 15 1 0 -1.300208 -2.125130 -0.207525 16 6 0 -1.410832 0.000327 -0.277081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876882 4.0367804 2.4712537 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 231.7549637101 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000976 0.000005 Ang= -0.11 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) = -231.619314044 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 1 0.000100645 -0.000034684 -0.000037780 2 6 -0.000267988 -0.000134373 0.000395660 3 1 -0.000053976 0.000167631 -0.000057666 4 1 0.000067055 -0.000058702 -0.000138944 5 6 -0.000164611 0.000075710 0.000279607 6 1 0.000111782 -0.000097873 -0.000177223 7 1 -0.000007049 -0.000015384 0.000033093 8 6 0.000374107 0.000039655 -0.000178748 9 1 -0.000056435 -0.000009104 0.000048052 10 6 0.000086970 0.000096005 0.000297868 11 1 -0.000012426 0.000137936 -0.000101299 12 1 -0.000156045 0.000010957 0.000182292 13 6 0.000155140 -0.000116635 0.000132566 14 1 -0.000147848 -0.000241793 0.000076328 15 1 -0.000047077 -0.000036415 -0.000015257 16 6 0.000017758 0.000217069 -0.000738549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738549 RMS 0.000182369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412817 RMS 0.000098836 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05687 0.00302 0.01049 0.01271 0.01454 Eigenvalues --- 0.01612 0.02003 0.02428 0.02618 0.03077 Eigenvalues --- 0.03533 0.03730 0.04339 0.04575 0.05773 Eigenvalues --- 0.05961 0.06064 0.06536 0.06783 0.06919 Eigenvalues --- 0.07534 0.08159 0.10075 0.11034 0.13998 Eigenvalues --- 0.14371 0.14821 0.18188 0.33434 0.35881 Eigenvalues --- 0.37403 0.38976 0.39006 0.39664 0.39752 Eigenvalues --- 0.39856 0.39897 0.40315 0.40497 0.44560 Eigenvalues --- 0.49218 0.54691 Eigenvectors required to have negative eigenvalues: R11 R5 D44 R6 D43 1 0.55080 -0.43270 -0.20726 -0.20248 -0.17418 D38 D2 D18 D33 R10 1 0.16493 -0.16143 -0.15946 -0.15916 -0.14278 RFO step: Lambda0=1.673284260D-07 Lambda=-1.96955739D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00685747 RMS(Int)= 0.00003754 Iteration 2 RMS(Cart)= 0.00003096 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00004 0.00000 -0.00002 -0.00002 2.03297 R2 2.03331 0.00001 0.00000 -0.00011 -0.00010 2.03320 R3 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03001 R4 2.62593 -0.00013 0.00000 -0.00072 -0.00073 2.62521 R5 3.81619 0.00007 0.00000 0.00103 0.00100 3.81719 R6 4.64225 0.00000 0.00000 -0.00229 -0.00230 4.63995 R7 4.98055 0.00001 0.00000 -0.01717 -0.01716 4.96340 R8 2.03012 0.00000 0.00000 -0.00011 -0.00011 2.03001 R9 2.03333 0.00003 0.00000 -0.00002 -0.00002 2.03331 R10 2.62580 -0.00007 0.00000 -0.00013 -0.00012 2.62567 R11 3.81514 -0.00009 0.00000 0.00125 0.00127 3.81642 R12 2.03322 0.00000 0.00000 -0.00014 -0.00014 2.03308 R13 2.03338 -0.00003 0.00000 -0.00003 -0.00003 2.03336 R14 2.03019 -0.00001 0.00000 -0.00014 -0.00014 2.03005 R15 2.62514 0.00001 0.00000 0.00046 0.00047 2.62561 R16 2.03017 -0.00002 0.00000 -0.00010 -0.00010 2.03007 R17 2.03348 0.00000 0.00000 -0.00010 -0.00009 2.03339 R18 2.62523 -0.00006 0.00000 -0.00010 -0.00010 2.62513 A1 1.98636 -0.00004 0.00000 0.00036 0.00036 1.98671 A2 2.07453 0.00002 0.00000 0.00350 0.00349 2.07802 A3 1.75590 0.00004 0.00000 -0.00208 -0.00208 1.75383 A4 2.07532 0.00010 0.00000 -0.00092 -0.00091 2.07441 A5 1.68312 -0.00005 0.00000 0.00089 0.00088 1.68400 A6 1.43174 -0.00003 0.00000 0.00635 0.00637 1.43811 A7 1.78080 -0.00011 0.00000 -0.00398 -0.00399 1.77681 A8 2.22536 -0.00011 0.00000 -0.00324 -0.00331 2.22205 A9 1.98617 -0.00002 0.00000 0.00026 0.00026 1.98643 A10 2.07346 0.00014 0.00000 0.00091 0.00092 2.07437 A11 1.68544 -0.00011 0.00000 -0.00246 -0.00245 1.68299 A12 2.07685 -0.00003 0.00000 -0.00030 -0.00030 2.07655 A13 1.75550 0.00007 0.00000 0.00045 0.00046 1.75596 A14 1.77846 -0.00011 0.00000 0.00041 0.00038 1.77884 A15 2.06231 -0.00004 0.00000 0.00090 0.00091 2.06322 A16 2.06253 -0.00006 0.00000 0.00076 0.00076 2.06329 A17 2.10357 0.00010 0.00000 -0.00112 -0.00114 2.10243 A18 1.75473 -0.00001 0.00000 0.00115 0.00116 1.75589 A19 1.68705 -0.00026 0.00000 -0.00347 -0.00347 1.68358 A20 1.77522 0.00025 0.00000 0.00336 0.00335 1.77857 A21 1.98571 0.00009 0.00000 0.00031 0.00031 1.98601 A22 2.07796 -0.00017 0.00000 -0.00113 -0.00114 2.07683 A23 2.07422 0.00009 0.00000 0.00014 0.00015 2.07436 A24 1.68411 -0.00014 0.00000 0.00065 0.00064 1.68475 A25 1.77781 0.00018 0.00000 -0.00129 -0.00131 1.77650 A26 1.98490 0.00012 0.00000 0.00121 0.00121 1.98610 A27 2.07671 -0.00001 0.00000 -0.00214 -0.00213 2.07457 A28 2.07592 -0.00011 0.00000 0.00235 0.00236 2.07828 A29 1.19750 0.00006 0.00000 0.00646 0.00644 1.20394 A30 2.06170 0.00016 0.00000 0.00111 0.00112 2.06281 A31 2.06138 0.00022 0.00000 0.00128 0.00129 2.06267 A32 2.10608 -0.00041 0.00000 -0.00286 -0.00287 2.10320 D1 -0.31233 0.00002 0.00000 -0.00283 -0.00281 -0.31514 D2 -3.09818 0.00000 0.00000 -0.00467 -0.00464 -3.10282 D3 -2.86388 -0.00009 0.00000 -0.00827 -0.00828 -2.87216 D4 0.63346 -0.00011 0.00000 -0.01011 -0.01011 0.62335 D5 1.59726 0.00000 0.00000 -0.00652 -0.00652 1.59074 D6 -1.18858 -0.00002 0.00000 -0.00836 -0.00835 -1.19693 D7 1.62241 -0.00005 0.00000 -0.01430 -0.01430 1.60811 D8 -1.16344 -0.00007 0.00000 -0.01615 -0.01613 -1.17957 D9 0.97461 0.00016 0.00000 0.01687 0.01687 0.99148 D10 3.09492 0.00015 0.00000 0.01448 0.01448 3.10941 D11 2.99483 0.00011 0.00000 0.01702 0.01702 3.01186 D12 -1.16804 0.00010 0.00000 0.01464 0.01463 -1.15341 D13 -1.16903 0.00016 0.00000 0.01529 0.01529 -1.15374 D14 0.95128 0.00015 0.00000 0.01291 0.01290 0.96418 D15 0.83050 -0.00006 0.00000 -0.01079 -0.01082 0.81969 D16 2.86873 0.00012 0.00000 -0.00036 -0.00035 2.86837 D17 -0.62865 0.00015 0.00000 0.00151 0.00150 -0.62715 D18 0.31677 -0.00003 0.00000 -0.00204 -0.00204 0.31473 D19 3.10258 0.00000 0.00000 -0.00017 -0.00018 3.10240 D20 -1.59176 -0.00002 0.00000 -0.00273 -0.00272 -1.59448 D21 1.19404 0.00000 0.00000 -0.00086 -0.00086 1.19318 D22 -0.99073 0.00008 0.00000 0.00774 0.00774 -0.98300 D23 -3.01105 0.00006 0.00000 0.00808 0.00807 -3.00298 D24 1.15420 -0.00002 0.00000 0.00813 0.00813 1.16233 D25 1.02981 0.00004 0.00000 0.00746 0.00746 1.03728 D26 -0.99051 0.00002 0.00000 0.00780 0.00780 -0.98271 D27 -3.10844 -0.00005 0.00000 0.00786 0.00786 -3.10058 D28 -3.10820 -0.00001 0.00000 0.00745 0.00745 -3.10076 D29 1.15466 -0.00003 0.00000 0.00779 0.00778 1.16244 D30 -0.96327 -0.00010 0.00000 0.00784 0.00784 -0.95543 D31 -1.59016 -0.00001 0.00000 -0.00369 -0.00369 -1.59385 D32 1.19775 -0.00007 0.00000 -0.00485 -0.00487 1.19288 D33 0.31575 0.00007 0.00000 -0.00053 -0.00053 0.31522 D34 3.10366 0.00002 0.00000 -0.00170 -0.00171 3.10195 D35 2.87014 0.00011 0.00000 -0.00168 -0.00168 2.86847 D36 -0.62513 0.00006 0.00000 -0.00285 -0.00285 -0.62799 D37 -1.39834 0.00011 0.00000 -0.00333 -0.00336 -1.40171 D38 2.30198 0.00012 0.00000 -0.00508 -0.00514 2.29684 D39 1.59554 0.00002 0.00000 -0.00541 -0.00540 1.59015 D40 -1.19243 0.00008 0.00000 -0.00421 -0.00419 -1.19661 D41 -2.86578 -0.00004 0.00000 -0.00620 -0.00621 -2.87199 D42 0.62943 0.00003 0.00000 -0.00500 -0.00500 0.62443 D43 -0.31232 -0.00001 0.00000 -0.00319 -0.00319 -0.31550 D44 -3.10029 0.00006 0.00000 -0.00199 -0.00197 -3.10226 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.021948 0.001800 NO RMS Displacement 0.006859 0.001200 NO Predicted change in Energy=-9.794470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.928002 -0.436583 1.159533 2 6 0 0.337002 1.149423 -0.119386 3 1 0 0.773836 1.907789 0.506449 4 1 0 -0.456285 1.509351 -0.747981 5 6 0 -0.231368 -1.169860 -0.458989 6 1 0 -1.060253 -0.946776 -1.104872 7 1 0 -0.227183 -2.180955 -0.091011 8 6 0 0.284434 -0.159433 0.343223 9 1 0 0.575079 0.292766 -3.189698 10 6 0 1.161880 -1.298436 -1.915337 11 1 0 0.722141 -2.052871 -2.544022 12 1 0 1.956106 -1.663633 -1.290946 13 6 0 1.736429 1.018996 -1.570203 14 1 0 2.562965 0.792041 -0.922606 15 1 0 1.735611 2.031470 -1.934509 16 6 0 1.218366 0.011722 -2.374425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121398 0.000000 3 H 2.438517 1.075924 0.000000 4 H 3.056390 1.074236 1.801540 0.000000 5 C 2.121662 2.411939 3.378525 2.704122 0.000000 6 H 3.056302 2.705098 3.756166 2.554351 1.074235 7 H 2.437447 3.377947 4.251685 3.755323 1.075982 8 C 1.075804 1.389200 2.130626 2.127024 1.389445 9 H 4.424061 3.196460 4.038479 2.916465 3.201001 10 C 3.201924 3.146090 4.036770 3.444539 2.019560 11 H 4.046120 4.035081 4.999488 4.159793 2.456878 12 H 2.927029 3.450701 4.169347 4.022719 2.391862 13 C 3.197455 2.019970 2.455407 2.392591 3.146127 14 H 2.918548 2.393281 2.547170 3.108198 3.445620 15 H 4.039382 2.455358 2.626516 2.546539 4.036667 16 C 3.574093 2.675138 3.477372 2.773566 2.677081 6 7 8 9 10 6 H 0.000000 7 H 1.801420 0.000000 8 C 2.127221 2.129991 0.000000 9 H 2.925282 4.045341 3.573582 0.000000 10 C 2.391316 2.456929 2.677375 2.121381 0.000000 11 H 2.543919 2.633417 3.480356 2.437322 1.076005 12 H 3.105950 2.544448 2.779859 3.056140 1.074257 13 C 3.449960 4.035278 2.675479 2.121063 2.412409 14 H 4.022986 4.161152 2.774767 3.056251 2.705300 15 H 4.168345 4.999557 3.477648 2.438324 3.379025 16 C 2.778955 3.480147 2.878738 1.075860 1.389412 11 12 13 14 15 11 H 0.000000 12 H 1.801215 0.000000 13 C 3.378383 2.706057 0.000000 14 H 3.756481 2.556226 1.074268 0.000000 15 H 4.252114 3.757204 1.076022 1.801290 0.000000 16 C 2.130152 2.127205 1.389159 2.127115 2.130833 16 16 C 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 1 0 1.804771 -0.003403 1.279650 2 6 0 0.975818 -1.205913 -0.258900 3 1 0 1.298239 -2.127210 0.193724 4 1 0 0.820111 -1.274634 -1.319568 5 6 0 0.977503 1.206022 -0.254744 6 1 0 0.825305 1.279709 -1.315586 7 1 0 1.301799 2.124464 0.202457 8 6 0 1.412395 -0.001313 0.277956 9 1 0 -1.803865 -0.002262 -1.279658 10 6 0 -0.976758 1.206884 0.254655 11 1 0 -1.300243 2.125496 -0.202834 12 1 0 -0.825133 1.281045 1.315569 13 6 0 -0.976685 -1.205521 0.258799 14 1 0 -0.821809 -1.275175 1.319560 15 1 0 -1.299467 -2.126609 -0.194227 16 6 0 -1.412224 -0.000396 -0.277615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910132 4.0353086 2.4724264 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 231.7791959074 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000080 0.000488 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320592 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 1 0.000046619 -0.000007696 -0.000018965 2 6 0.000070939 -0.000087126 0.000151790 3 1 -0.000044451 -0.000007942 0.000113159 4 1 0.000036975 0.000040030 -0.000012277 5 6 0.000004207 -0.000015903 -0.000013924 6 1 -0.000009013 -0.000002679 -0.000021797 7 1 -0.000012502 -0.000032109 -0.000030186 8 6 -0.000085695 0.000092345 -0.000023302 9 1 -0.000021148 -0.000001130 0.000014037 10 6 0.000107386 -0.000041815 0.000090017 11 1 -0.000018152 0.000013170 -0.000002851 12 1 -0.000017303 0.000009303 0.000063574 13 6 0.000035528 0.000021729 -0.000096146 14 1 -0.000064595 0.000006298 0.000066364 15 1 0.000002160 -0.000080755 -0.000139724 16 6 -0.000030954 0.000094279 -0.000139769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151790 RMS 0.000060854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102699 RMS 0.000032008 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05749 0.00534 0.01011 0.01172 0.01438 Eigenvalues --- 0.01623 0.01949 0.02400 0.02615 0.03093 Eigenvalues --- 0.03569 0.03730 0.04343 0.04573 0.05789 Eigenvalues --- 0.05961 0.06073 0.06520 0.06786 0.06931 Eigenvalues --- 0.07559 0.08198 0.10087 0.11078 0.14000 Eigenvalues --- 0.14367 0.14806 0.18213 0.33465 0.35897 Eigenvalues --- 0.37441 0.38978 0.39005 0.39666 0.39752 Eigenvalues --- 0.39855 0.39897 0.40315 0.40499 0.44566 Eigenvalues --- 0.49219 0.54671 Eigenvectors required to have negative eigenvalues: R11 R5 D44 R6 D43 1 0.54747 -0.43472 -0.20735 -0.20318 -0.17337 D38 D2 D33 D18 R18 1 0.16490 -0.15985 -0.15907 -0.15820 0.14352 RFO step: Lambda0=4.063989242D-08 Lambda=-4.13046553D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275641 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00002 0.00000 0.00009 0.00009 2.03307 R2 2.03320 -0.00001 0.00000 0.00012 0.00012 2.03332 R3 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R4 2.62521 -0.00007 0.00000 0.00000 0.00000 2.62521 R5 3.81719 0.00002 0.00000 0.00148 0.00147 3.81866 R6 4.63995 0.00002 0.00000 0.00375 0.00375 4.64370 R7 4.96340 0.00010 0.00000 0.01045 0.01045 4.97385 R8 2.03001 0.00002 0.00000 0.00005 0.00005 2.03006 R9 2.03331 0.00002 0.00000 0.00003 0.00003 2.03334 R10 2.62567 0.00004 0.00000 -0.00029 -0.00029 2.62538 R11 3.81642 -0.00003 0.00000 0.00211 0.00211 3.81853 R12 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R13 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03333 R14 2.03005 0.00002 0.00000 -0.00001 -0.00001 2.03004 R15 2.62561 0.00007 0.00000 -0.00015 -0.00015 2.62546 R16 2.03007 -0.00001 0.00000 -0.00007 -0.00007 2.03000 R17 2.03339 -0.00007 0.00000 -0.00009 -0.00009 2.03330 R18 2.62513 -0.00004 0.00000 0.00017 0.00017 2.62530 A1 1.98671 -0.00002 0.00000 -0.00017 -0.00017 1.98654 A2 2.07802 0.00000 0.00000 -0.00105 -0.00105 2.07697 A3 1.75383 0.00003 0.00000 0.00146 0.00146 1.75529 A4 2.07441 0.00002 0.00000 0.00049 0.00049 2.07489 A5 1.68400 -0.00002 0.00000 -0.00070 -0.00070 1.68330 A6 1.43811 -0.00003 0.00000 -0.00240 -0.00240 1.43571 A7 1.77681 0.00000 0.00000 0.00057 0.00057 1.77737 A8 2.22205 -0.00003 0.00000 -0.00006 -0.00007 2.22198 A9 1.98643 -0.00002 0.00000 0.00001 0.00001 1.98644 A10 2.07437 0.00002 0.00000 0.00043 0.00043 2.07480 A11 1.68299 0.00002 0.00000 0.00035 0.00035 1.68334 A12 2.07655 0.00001 0.00000 0.00080 0.00080 2.07735 A13 1.75596 -0.00001 0.00000 -0.00103 -0.00103 1.75494 A14 1.77884 -0.00005 0.00000 -0.00149 -0.00150 1.77734 A15 2.06322 -0.00002 0.00000 -0.00051 -0.00051 2.06271 A16 2.06329 -0.00003 0.00000 -0.00057 -0.00057 2.06273 A17 2.10243 0.00005 0.00000 0.00094 0.00094 2.10337 A18 1.75589 -0.00003 0.00000 -0.00080 -0.00079 1.75509 A19 1.68358 -0.00004 0.00000 -0.00060 -0.00060 1.68298 A20 1.77857 0.00004 0.00000 -0.00107 -0.00107 1.77750 A21 1.98601 0.00002 0.00000 0.00059 0.00058 1.98660 A22 2.07683 -0.00003 0.00000 0.00031 0.00031 2.07713 A23 2.07436 0.00003 0.00000 0.00051 0.00051 2.07487 A24 1.68475 -0.00007 0.00000 -0.00198 -0.00198 1.68277 A25 1.77650 0.00004 0.00000 0.00099 0.00099 1.77749 A26 1.98610 0.00005 0.00000 0.00065 0.00065 1.98676 A27 2.07457 0.00001 0.00000 0.00039 0.00039 2.07496 A28 2.07828 -0.00005 0.00000 -0.00133 -0.00133 2.07695 A29 1.20394 -0.00002 0.00000 -0.00282 -0.00282 1.20112 A30 2.06281 0.00003 0.00000 0.00003 0.00003 2.06284 A31 2.06267 0.00005 0.00000 0.00020 0.00021 2.06287 A32 2.10320 -0.00008 0.00000 -0.00006 -0.00006 2.10314 D1 -0.31514 -0.00003 0.00000 -0.00055 -0.00055 -0.31569 D2 -3.10282 0.00000 0.00000 -0.00001 -0.00001 -3.10283 D3 -2.87216 -0.00002 0.00000 0.00085 0.00085 -2.87131 D4 0.62335 0.00000 0.00000 0.00139 0.00139 0.62474 D5 1.59074 0.00000 0.00000 0.00117 0.00117 1.59191 D6 -1.19693 0.00003 0.00000 0.00170 0.00170 -1.19523 D7 1.60811 0.00003 0.00000 0.00396 0.00396 1.61207 D8 -1.17957 0.00005 0.00000 0.00450 0.00450 -1.17507 D9 0.99148 0.00000 0.00000 -0.00511 -0.00511 0.98637 D10 3.10941 -0.00001 0.00000 -0.00507 -0.00507 3.10434 D11 3.01186 -0.00002 0.00000 -0.00516 -0.00516 3.00670 D12 -1.15341 -0.00003 0.00000 -0.00511 -0.00511 -1.15852 D13 -1.15374 -0.00001 0.00000 -0.00472 -0.00472 -1.15846 D14 0.96418 -0.00002 0.00000 -0.00467 -0.00467 0.95951 D15 0.81969 0.00002 0.00000 0.00353 0.00352 0.82321 D16 2.86837 0.00003 0.00000 0.00298 0.00298 2.87135 D17 -0.62715 0.00001 0.00000 0.00245 0.00245 -0.62470 D18 0.31473 0.00000 0.00000 0.00071 0.00071 0.31545 D19 3.10240 -0.00002 0.00000 0.00019 0.00019 3.10258 D20 -1.59448 0.00003 0.00000 0.00262 0.00262 -1.59187 D21 1.19318 0.00001 0.00000 0.00209 0.00209 1.19527 D22 -0.98300 0.00001 0.00000 -0.00360 -0.00360 -0.98660 D23 -3.00298 0.00000 0.00000 -0.00388 -0.00388 -3.00686 D24 1.16233 -0.00003 0.00000 -0.00395 -0.00395 1.15838 D25 1.03728 -0.00001 0.00000 -0.00372 -0.00373 1.03355 D26 -0.98271 -0.00001 0.00000 -0.00400 -0.00400 -0.98671 D27 -3.10058 -0.00004 0.00000 -0.00407 -0.00407 -3.10465 D28 -3.10076 -0.00001 0.00000 -0.00378 -0.00378 -3.10454 D29 1.16244 -0.00002 0.00000 -0.00405 -0.00405 1.15839 D30 -0.95543 -0.00005 0.00000 -0.00412 -0.00412 -0.95955 D31 -1.59385 0.00002 0.00000 0.00172 0.00172 -1.59213 D32 1.19288 0.00002 0.00000 0.00232 0.00231 1.19519 D33 0.31522 0.00000 0.00000 0.00017 0.00017 0.31539 D34 3.10195 0.00000 0.00000 0.00077 0.00077 3.10272 D35 2.86847 0.00003 0.00000 0.00292 0.00292 2.87139 D36 -0.62799 0.00003 0.00000 0.00352 0.00352 -0.62447 D37 -1.40171 0.00005 0.00000 0.00216 0.00216 -1.39955 D38 2.29684 0.00005 0.00000 0.00251 0.00250 2.29934 D39 1.59015 0.00003 0.00000 0.00204 0.00204 1.59219 D40 -1.19661 0.00003 0.00000 0.00148 0.00148 -1.19513 D41 -2.87199 -0.00002 0.00000 0.00044 0.00043 -2.87156 D42 0.62443 -0.00002 0.00000 -0.00013 -0.00013 0.62431 D43 -0.31550 -0.00001 0.00000 0.00012 0.00012 -0.31539 D44 -3.10226 0.00000 0.00000 -0.00045 -0.00044 -3.10270 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007975 0.001800 NO RMS Displacement 0.002758 0.001200 NO Predicted change in Energy=-2.044867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.927908 -0.439287 1.158220 2 6 0 0.338343 1.149412 -0.117558 3 1 0 0.776636 1.905332 0.510323 4 1 0 -0.454976 1.512438 -0.744329 5 6 0 -0.233186 -1.169215 -0.459991 6 1 0 -1.060621 -0.944506 -1.107214 7 1 0 -0.230503 -2.180888 -0.093544 8 6 0 0.283973 -0.160161 0.342810 9 1 0 0.574519 0.289946 -3.190472 10 6 0 1.163786 -1.298754 -1.914236 11 1 0 0.725510 -2.054887 -2.541882 12 1 0 1.956937 -1.661577 -1.287108 13 6 0 1.735275 1.019825 -1.571936 14 1 0 2.562338 0.795108 -0.924295 15 1 0 1.732635 2.031348 -1.938729 16 6 0 1.218187 0.010877 -2.374842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121123 0.000000 3 H 2.437190 1.075989 0.000000 4 H 3.056353 1.074237 1.801496 0.000000 5 C 2.121213 2.412455 3.378475 2.705791 0.000000 6 H 3.056417 2.705737 3.756796 2.556378 1.074262 7 H 2.437622 3.378618 4.251609 3.756936 1.075999 8 C 1.075852 1.389200 2.130033 2.127323 1.389292 9 H 4.423550 3.199572 4.043045 2.921979 3.199542 10 C 3.199110 3.146891 4.036650 3.448460 2.020678 11 H 4.042510 4.036680 5.000191 4.165400 2.457190 12 H 2.921048 3.448094 4.164938 4.023221 2.392318 13 C 3.199156 2.020749 2.457421 2.392656 3.146928 14 H 2.920952 2.392176 2.545478 3.106627 3.448057 15 H 4.042613 2.457341 2.632047 2.545879 4.036672 16 C 3.573435 2.676886 3.479671 2.777181 2.676893 6 7 8 9 10 6 H 0.000000 7 H 1.801461 0.000000 8 C 2.127369 2.130359 0.000000 9 H 2.921903 4.042777 3.573666 0.000000 10 C 2.392647 2.457055 2.676699 2.121316 0.000000 11 H 2.545875 2.631387 3.479424 2.437563 1.075994 12 H 3.106800 2.545422 2.776633 3.056521 1.074253 13 C 3.448419 4.036643 2.676732 2.121258 2.412380 14 H 4.023126 4.164932 2.776515 3.056496 2.705585 15 H 4.165261 5.000155 3.479476 2.437329 3.378427 16 C 2.777157 3.479491 2.878826 1.075844 1.389335 11 12 13 14 15 11 H 0.000000 12 H 1.801545 0.000000 13 C 3.378502 2.705582 0.000000 14 H 3.756727 2.556060 1.074229 0.000000 15 H 4.251519 3.756676 1.075976 1.801603 0.000000 16 C 2.130262 2.127445 1.389250 2.127404 2.130059 16 16 C 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 1 0 1.803624 0.000126 1.279907 2 6 0 0.977318 -1.206132 -0.256753 3 1 0 1.301161 -2.125571 0.198778 4 1 0 0.823314 -1.278163 -1.317450 5 6 0 0.977078 1.206323 -0.256796 6 1 0 0.823049 1.278214 -1.317524 7 1 0 1.300361 2.126038 0.198599 8 6 0 1.412284 0.000095 0.277753 9 1 0 -1.804090 -0.000159 -1.279819 10 6 0 -0.977238 1.206106 0.256809 11 1 0 -1.300885 2.125712 -0.198537 12 1 0 -0.822842 1.277931 1.317480 13 6 0 -0.977094 -1.206274 0.256769 14 1 0 -0.822518 -1.278129 1.317387 15 1 0 -1.300698 -2.125807 -0.198713 16 6 0 -1.412428 -0.000150 -0.277800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903289 4.0335767 2.4715810 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 231.7551828979 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000034 -0.000209 Ang= 0.02 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) = -231.619322391 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 1 -0.000007160 -0.000002119 0.000009066 2 6 -0.000009263 0.000002079 0.000008485 3 1 0.000008443 0.000007421 -0.000011579 4 1 0.000003991 -0.000007762 -0.000010194 5 6 0.000041330 0.000023163 -0.000052124 6 1 0.000016531 0.000006743 0.000004704 7 1 0.000000525 0.000021842 0.000030428 8 6 -0.000033457 -0.000064235 0.000040744 9 1 0.000006402 -0.000000201 -0.000004567 10 6 -0.000067271 0.000059945 0.000014047 11 1 0.000013487 0.000003452 -0.000005518 12 1 0.000003268 0.000010279 -0.000025592 13 6 -0.000067492 -0.000007646 -0.000018937 14 1 0.000017657 -0.000000542 -0.000028721 15 1 0.000017998 0.000014365 0.000013486 16 6 0.000055013 -0.000066785 0.000036270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067492 RMS 0.000028632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069563 RMS 0.000014398 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 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05772 0.00475 0.01082 0.01174 0.01429 Eigenvalues --- 0.01619 0.02048 0.02391 0.02612 0.03097 Eigenvalues --- 0.03585 0.03738 0.04356 0.04591 0.05789 Eigenvalues --- 0.05959 0.06071 0.06508 0.06792 0.06934 Eigenvalues --- 0.07591 0.08198 0.10097 0.11095 0.14005 Eigenvalues --- 0.14372 0.14818 0.18232 0.33496 0.35891 Eigenvalues --- 0.37431 0.38978 0.39006 0.39667 0.39752 Eigenvalues --- 0.39854 0.39897 0.40315 0.40501 0.44575 Eigenvalues --- 0.49219 0.54684 Eigenvectors required to have negative eigenvalues: R11 R5 R6 D44 D43 1 0.54488 -0.43742 -0.20794 -0.20538 -0.17168 D38 D33 D18 D2 R18 1 0.16405 -0.15950 -0.15912 -0.15775 0.14379 RFO step: Lambda0=2.924990517D-09 Lambda=-2.09911201D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025220 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 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 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R4 2.62521 0.00002 0.00000 0.00017 0.00017 2.62538 R5 3.81866 0.00001 0.00000 -0.00066 -0.00066 3.81800 R6 4.64370 0.00001 0.00000 -0.00041 -0.00041 4.64329 R7 4.97385 -0.00001 0.00000 -0.00071 -0.00071 4.97314 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R9 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R10 2.62538 -0.00004 0.00000 -0.00005 -0.00005 2.62533 R11 3.81853 -0.00001 0.00000 -0.00047 -0.00047 3.81805 R12 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R13 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R14 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 R15 2.62546 -0.00007 0.00000 -0.00015 -0.00015 2.62531 R16 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R17 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R18 2.62530 -0.00003 0.00000 0.00004 0.00004 2.62534 A1 1.98654 0.00001 0.00000 -0.00004 -0.00004 1.98651 A2 2.07697 0.00000 0.00000 0.00009 0.00009 2.07706 A3 1.75529 0.00000 0.00000 -0.00003 -0.00003 1.75526 A4 2.07489 0.00000 0.00000 -0.00011 -0.00011 2.07478 A5 1.68330 -0.00002 0.00000 -0.00026 -0.00026 1.68303 A6 1.43571 -0.00001 0.00000 -0.00018 -0.00018 1.43553 A7 1.77737 0.00001 0.00000 0.00036 0.00036 1.77774 A8 2.22198 0.00001 0.00000 0.00041 0.00041 2.22239 A9 1.98644 0.00001 0.00000 0.00011 0.00011 1.98655 A10 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07475 A11 1.68334 -0.00002 0.00000 -0.00025 -0.00025 1.68309 A12 2.07735 -0.00003 0.00000 -0.00031 -0.00031 2.07703 A13 1.75494 0.00002 0.00000 0.00038 0.00038 1.75531 A14 1.77734 0.00003 0.00000 0.00033 0.00033 1.77767 A15 2.06271 0.00002 0.00000 0.00015 0.00015 2.06287 A16 2.06273 0.00001 0.00000 0.00015 0.00015 2.06287 A17 2.10337 -0.00004 0.00000 -0.00032 -0.00032 2.10305 A18 1.75509 0.00001 0.00000 0.00013 0.00013 1.75523 A19 1.68298 0.00001 0.00000 0.00027 0.00027 1.68325 A20 1.77750 0.00001 0.00000 0.00007 0.00007 1.77757 A21 1.98660 0.00000 0.00000 -0.00007 -0.00007 1.98653 A22 2.07713 -0.00001 0.00000 -0.00001 -0.00001 2.07712 A23 2.07487 -0.00001 0.00000 -0.00018 -0.00018 2.07469 A24 1.68277 0.00001 0.00000 0.00045 0.00045 1.68321 A25 1.77749 0.00000 0.00000 0.00016 0.00016 1.77766 A26 1.98676 -0.00002 0.00000 -0.00031 -0.00031 1.98645 A27 2.07496 -0.00001 0.00000 -0.00026 -0.00026 2.07470 A28 2.07695 0.00002 0.00000 0.00016 0.00016 2.07711 A29 1.20112 0.00001 0.00000 0.00000 0.00000 1.20112 A30 2.06284 -0.00001 0.00000 0.00001 0.00001 2.06285 A31 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06284 A32 2.10314 0.00002 0.00000 -0.00003 -0.00003 2.10312 D1 -0.31569 0.00001 0.00000 0.00025 0.00025 -0.31544 D2 -3.10283 0.00001 0.00000 0.00029 0.00029 -3.10254 D3 -2.87131 0.00000 0.00000 0.00037 0.00037 -2.87094 D4 0.62474 0.00000 0.00000 0.00041 0.00041 0.62515 D5 1.59191 0.00001 0.00000 0.00049 0.00049 1.59240 D6 -1.19523 0.00002 0.00000 0.00053 0.00053 -1.19470 D7 1.61207 0.00000 0.00000 0.00043 0.00043 1.61250 D8 -1.17507 0.00001 0.00000 0.00047 0.00047 -1.17460 D9 0.98637 0.00001 0.00000 0.00017 0.00017 0.98654 D10 3.10434 0.00000 0.00000 0.00008 0.00008 3.10442 D11 3.00670 0.00001 0.00000 0.00006 0.00006 3.00676 D12 -1.15852 0.00000 0.00000 -0.00003 -0.00003 -1.15855 D13 -1.15846 0.00000 0.00000 -0.00004 -0.00004 -1.15850 D14 0.95951 0.00000 0.00000 -0.00014 -0.00014 0.95937 D15 0.82321 -0.00002 0.00000 -0.00032 -0.00032 0.82289 D16 2.87135 0.00000 0.00000 -0.00028 -0.00028 2.87107 D17 -0.62470 -0.00001 0.00000 -0.00032 -0.00032 -0.62502 D18 0.31545 0.00001 0.00000 0.00014 0.00014 0.31559 D19 3.10258 0.00001 0.00000 0.00011 0.00011 3.10269 D20 -1.59187 -0.00001 0.00000 -0.00040 -0.00040 -1.59227 D21 1.19527 -0.00002 0.00000 -0.00044 -0.00044 1.19483 D22 -0.98660 0.00000 0.00000 -0.00025 -0.00025 -0.98685 D23 -3.00686 -0.00001 0.00000 -0.00028 -0.00028 -3.00714 D24 1.15838 0.00000 0.00000 -0.00019 -0.00019 1.15819 D25 1.03355 0.00001 0.00000 -0.00012 -0.00012 1.03343 D26 -0.98671 0.00000 0.00000 -0.00015 -0.00015 -0.98686 D27 -3.10465 0.00001 0.00000 -0.00006 -0.00006 -3.10471 D28 -3.10454 -0.00001 0.00000 -0.00021 -0.00021 -3.10474 D29 1.15839 -0.00001 0.00000 -0.00023 -0.00023 1.15816 D30 -0.95955 -0.00001 0.00000 -0.00014 -0.00014 -0.95969 D31 -1.59213 0.00000 0.00000 -0.00005 -0.00005 -1.59218 D32 1.19519 -0.00001 0.00000 -0.00024 -0.00024 1.19496 D33 0.31539 0.00001 0.00000 0.00015 0.00015 0.31554 D34 3.10272 0.00000 0.00000 -0.00003 -0.00003 3.10269 D35 2.87139 -0.00001 0.00000 -0.00035 -0.00035 2.87104 D36 -0.62447 -0.00002 0.00000 -0.00053 -0.00053 -0.62500 D37 -1.39955 -0.00001 0.00000 -0.00049 -0.00049 -1.40004 D38 2.29934 0.00000 0.00000 0.00031 0.00031 2.29965 D39 1.59219 0.00000 0.00000 0.00012 0.00012 1.59231 D40 -1.19513 0.00001 0.00000 0.00030 0.00030 -1.19483 D41 -2.87156 0.00001 0.00000 0.00067 0.00067 -2.87089 D42 0.62431 0.00002 0.00000 0.00084 0.00084 0.62515 D43 -0.31539 0.00000 0.00000 -0.00018 -0.00018 -0.31556 D44 -3.10270 0.00000 0.00000 0.00000 0.00000 -3.10271 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.034973D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,3) 1.076 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,8) 1.3892 -DE/DX = 0.0 ! ! R5 R(2,13) 2.0207 -DE/DX = 0.0 ! ! R6 R(2,15) 2.4573 -DE/DX = 0.0 ! ! R7 R(3,15) 2.632 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,7) 1.076 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3893 -DE/DX = 0.0 ! ! R11 R(5,10) 2.0207 -DE/DX = 0.0 ! ! R12 R(9,16) 1.0758 -DE/DX = 0.0 ! ! R13 R(10,11) 1.076 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R15 R(10,16) 1.3893 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.0742 -DE/DX = 0.0 ! ! R17 R(13,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,16) 1.3892 -DE/DX = 0.0 ! ! A1 A(3,2,4) 113.8206 -DE/DX = 0.0 ! ! A2 A(3,2,8) 119.0014 -DE/DX = 0.0 ! ! A3 A(3,2,13) 100.5706 -DE/DX = 0.0 ! ! A4 A(4,2,8) 118.8827 -DE/DX = 0.0 ! ! A5 A(4,2,13) 96.4457 -DE/DX = 0.0 ! ! A6 A(4,2,15) 82.2603 -DE/DX = 0.0 ! ! A7 A(8,2,13) 101.836 -DE/DX = 0.0 ! ! A8 A(8,2,15) 127.3103 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8144 -DE/DX = 0.0 ! ! A10 A(6,5,8) 118.8773 -DE/DX = 0.0 ! ! A11 A(6,5,10) 96.4484 -DE/DX = 0.0 ! ! A12 A(7,5,8) 119.0232 -DE/DX = 0.0 ! ! A13 A(7,5,10) 100.5504 -DE/DX = 0.0 ! ! A14 A(8,5,10) 101.8342 -DE/DX = 0.0 ! ! A15 A(1,8,2) 118.1849 -DE/DX = 0.0 ! ! A16 A(1,8,5) 118.1855 -DE/DX = 0.0 ! ! A17 A(2,8,5) 120.5143 -DE/DX = 0.0 ! ! A18 A(5,10,11) 100.5594 -DE/DX = 0.0 ! ! A19 A(5,10,12) 96.4278 -DE/DX = 0.0 ! ! A20 A(5,10,16) 101.8434 -DE/DX = 0.0 ! ! A21 A(11,10,12) 113.8237 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.011 -DE/DX = 0.0 ! ! A23 A(12,10,16) 118.8815 -DE/DX = 0.0 ! ! A24 A(2,13,14) 96.4155 -DE/DX = 0.0 ! ! A25 A(2,13,16) 101.8428 -DE/DX = 0.0 ! ! A26 A(14,13,15) 113.8328 -DE/DX = 0.0 ! ! A27 A(14,13,16) 118.8866 -DE/DX = 0.0 ! ! A28 A(15,13,16) 119.0006 -DE/DX = 0.0 ! ! A29 A(3,15,13) 68.8193 -DE/DX = 0.0 ! ! A30 A(9,16,10) 118.1922 -DE/DX = 0.0 ! ! A31 A(9,16,13) 118.1939 -DE/DX = 0.0 ! ! A32 A(10,16,13) 120.5013 -DE/DX = 0.0 ! ! D1 D(3,2,8,1) -18.0879 -DE/DX = 0.0 ! ! D2 D(3,2,8,5) -177.7792 -DE/DX = 0.0 ! ! D3 D(4,2,8,1) -164.5139 -DE/DX = 0.0 ! ! D4 D(4,2,8,5) 35.7948 -DE/DX = 0.0 ! ! D5 D(13,2,8,1) 91.2097 -DE/DX = 0.0 ! ! D6 D(13,2,8,5) -68.4815 -DE/DX = 0.0 ! ! D7 D(15,2,8,1) 92.3648 -DE/DX = 0.0 ! ! D8 D(15,2,8,5) -67.3265 -DE/DX = 0.0 ! ! D9 D(3,2,13,14) 56.5149 -DE/DX = 0.0 ! ! D10 D(3,2,13,16) 177.8655 -DE/DX = 0.0 ! ! D11 D(4,2,13,14) 172.2711 -DE/DX = 0.0 ! ! D12 D(4,2,13,16) -66.3783 -DE/DX = 0.0 ! ! D13 D(8,2,13,14) -66.3747 -DE/DX = 0.0 ! ! D14 D(8,2,13,16) 54.9758 -DE/DX = 0.0 ! ! D15 D(13,3,15,2) 47.1665 -DE/DX = 0.0 ! ! D16 D(6,5,8,1) 164.5164 -DE/DX = 0.0 ! ! D17 D(6,5,8,2) -35.7925 -DE/DX = 0.0 ! ! D18 D(7,5,8,1) 18.0738 -DE/DX = 0.0 ! ! D19 D(7,5,8,2) 177.7649 -DE/DX = 0.0 ! ! D20 D(10,5,8,1) -91.2071 -DE/DX = 0.0 ! ! D21 D(10,5,8,2) 68.484 -DE/DX = 0.0 ! ! D22 D(6,5,10,11) -56.528 -DE/DX = 0.0 ! ! D23 D(6,5,10,12) -172.2804 -DE/DX = 0.0 ! ! D24 D(6,5,10,16) 66.3705 -DE/DX = 0.0 ! ! D25 D(7,5,10,11) 59.2181 -DE/DX = 0.0 ! ! D26 D(7,5,10,12) -56.5343 -DE/DX = 0.0 ! ! D27 D(7,5,10,16) -177.8834 -DE/DX = 0.0 ! ! D28 D(8,5,10,11) -177.8768 -DE/DX = 0.0 ! ! D29 D(8,5,10,12) 66.3709 -DE/DX = 0.0 ! ! D30 D(8,5,10,16) -54.9782 -DE/DX = 0.0 ! ! D31 D(5,10,16,9) -91.2223 -DE/DX = 0.0 ! ! D32 D(5,10,16,13) 68.4796 -DE/DX = 0.0 ! ! D33 D(11,10,16,9) 18.0706 -DE/DX = 0.0 ! ! D34 D(11,10,16,13) 177.7725 -DE/DX = 0.0 ! ! D35 D(12,10,16,9) 164.5186 -DE/DX = 0.0 ! ! D36 D(12,10,16,13) -35.7795 -DE/DX = 0.0 ! ! D37 D(14,13,15,3) -80.1882 -DE/DX = 0.0 ! ! D38 D(16,13,15,3) 131.7427 -DE/DX = 0.0 ! ! D39 D(2,13,16,9) 91.2258 -DE/DX = 0.0 ! ! D40 D(2,13,16,10) -68.4758 -DE/DX = 0.0 ! ! D41 D(14,13,16,9) -164.5283 -DE/DX = 0.0 ! ! D42 D(14,13,16,10) 35.7701 -DE/DX = 0.0 ! ! D43 D(15,13,16,9) -18.0703 -DE/DX = 0.0 ! ! D44 D(15,13,16,10) -177.7718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.927908 -0.439287 1.158220 2 6 0 0.338343 1.149412 -0.117558 3 1 0 0.776636 1.905332 0.510323 4 1 0 -0.454976 1.512438 -0.744329 5 6 0 -0.233186 -1.169215 -0.459991 6 1 0 -1.060621 -0.944506 -1.107214 7 1 0 -0.230503 -2.180888 -0.093544 8 6 0 0.283973 -0.160161 0.342810 9 1 0 0.574519 0.289946 -3.190472 10 6 0 1.163786 -1.298754 -1.914236 11 1 0 0.725510 -2.054887 -2.541882 12 1 0 1.956937 -1.661577 -1.287108 13 6 0 1.735275 1.019825 -1.571936 14 1 0 2.562338 0.795108 -0.924295 15 1 0 1.732635 2.031348 -1.938729 16 6 0 1.218187 0.010877 -2.374842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121123 0.000000 3 H 2.437190 1.075989 0.000000 4 H 3.056353 1.074237 1.801496 0.000000 5 C 2.121213 2.412455 3.378475 2.705791 0.000000 6 H 3.056417 2.705737 3.756796 2.556378 1.074262 7 H 2.437622 3.378618 4.251609 3.756936 1.075999 8 C 1.075852 1.389200 2.130033 2.127323 1.389292 9 H 4.423550 3.199572 4.043045 2.921979 3.199542 10 C 3.199110 3.146891 4.036650 3.448460 2.020678 11 H 4.042510 4.036680 5.000191 4.165400 2.457190 12 H 2.921048 3.448094 4.164938 4.023221 2.392318 13 C 3.199156 2.020749 2.457421 2.392656 3.146928 14 H 2.920952 2.392176 2.545478 3.106627 3.448057 15 H 4.042613 2.457341 2.632047 2.545879 4.036672 16 C 3.573435 2.676886 3.479671 2.777181 2.676893 6 7 8 9 10 6 H 0.000000 7 H 1.801461 0.000000 8 C 2.127369 2.130359 0.000000 9 H 2.921903 4.042777 3.573666 0.000000 10 C 2.392647 2.457055 2.676699 2.121316 0.000000 11 H 2.545875 2.631387 3.479424 2.437563 1.075994 12 H 3.106800 2.545422 2.776633 3.056521 1.074253 13 C 3.448419 4.036643 2.676732 2.121258 2.412380 14 H 4.023126 4.164932 2.776515 3.056496 2.705585 15 H 4.165261 5.000155 3.479476 2.437329 3.378427 16 C 2.777157 3.479491 2.878826 1.075844 1.389335 11 12 13 14 15 11 H 0.000000 12 H 1.801545 0.000000 13 C 3.378502 2.705582 0.000000 14 H 3.756727 2.556060 1.074229 0.000000 15 H 4.251519 3.756676 1.075976 1.801603 0.000000 16 C 2.130262 2.127445 1.389250 2.127404 2.130059 16 16 C 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 1 0 1.803624 0.000126 1.279907 2 6 0 0.977318 -1.206132 -0.256753 3 1 0 1.301161 -2.125571 0.198778 4 1 0 0.823314 -1.278163 -1.317450 5 6 0 0.977078 1.206323 -0.256796 6 1 0 0.823049 1.278214 -1.317524 7 1 0 1.300361 2.126038 0.198599 8 6 0 1.412284 0.000095 0.277753 9 1 0 -1.804090 -0.000159 -1.279819 10 6 0 -0.977238 1.206106 0.256809 11 1 0 -1.300885 2.125712 -0.198537 12 1 0 -0.822842 1.277931 1.317480 13 6 0 -0.977094 -1.206274 0.256769 14 1 0 -0.822518 -1.278129 1.317387 15 1 0 -1.300698 -2.125807 -0.198713 16 6 0 -1.412428 -0.000150 -0.277800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903289 4.0335767 2.4715810 ********************************************************************** 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65469 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50791 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28108 Alpha virt. eigenvalues -- 0.14420 0.20669 0.28002 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34103 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57313 0.57358 0.88001 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93603 0.97940 0.98264 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09161 1.12132 1.14688 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29576 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40633 1.41954 1.43378 Alpha virt. eigenvalues -- 1.45978 1.48856 1.61263 1.62762 1.67679 Alpha virt. eigenvalues -- 1.77713 1.95821 2.00071 2.28237 2.30801 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468760 -0.042393 -0.002380 0.002275 -0.042382 0.002274 2 C -0.042393 5.373061 0.387654 0.397082 -0.112809 0.000555 3 H -0.002380 0.387654 0.471766 -0.024076 0.003385 -0.000042 4 H 0.002275 0.397082 -0.024076 0.474367 0.000554 0.001854 5 C -0.042382 -0.112809 0.003385 0.000554 5.373022 0.397070 6 H 0.002274 0.000555 -0.000042 0.001854 0.397070 0.474396 7 H -0.002376 0.003382 -0.000062 -0.000042 0.387636 -0.024082 8 C 0.407688 0.438508 -0.044505 -0.049723 0.438452 -0.049727 9 H 0.000004 0.000216 -0.000016 0.000397 0.000217 0.000397 10 C 0.000217 -0.018448 0.000187 0.000460 0.093360 -0.020970 11 H -0.000016 0.000187 0.000000 -0.000011 -0.010548 -0.000562 12 H 0.000399 0.000461 -0.000011 -0.000005 -0.020996 0.000958 13 C 0.000217 0.093252 -0.010539 -0.020970 -0.018447 0.000460 14 H 0.000399 -0.021002 -0.000563 0.000958 0.000461 -0.000005 15 H -0.000016 -0.010536 -0.000292 -0.000562 0.000187 -0.000011 16 C 0.000011 -0.055779 0.001082 -0.006377 -0.055781 -0.006375 7 8 9 10 11 12 1 H -0.002376 0.407688 0.000004 0.000217 -0.000016 0.000399 2 C 0.003382 0.438508 0.000216 -0.018448 0.000187 0.000461 3 H -0.000062 -0.044505 -0.000016 0.000187 0.000000 -0.000011 4 H -0.000042 -0.049723 0.000397 0.000460 -0.000011 -0.000005 5 C 0.387636 0.438452 0.000217 0.093360 -0.010548 -0.020996 6 H -0.024082 -0.049727 0.000397 -0.020970 -0.000562 0.000958 7 H 0.471743 -0.044460 -0.000016 -0.010556 -0.000292 -0.000563 8 C -0.044460 5.303723 0.000010 -0.055812 0.001083 -0.006385 9 H -0.000016 0.000010 0.468689 -0.042362 -0.002375 0.002272 10 C -0.010556 -0.055812 -0.042362 5.373025 0.387638 0.397081 11 H -0.000292 0.001083 -0.002375 0.387638 0.471743 -0.024071 12 H -0.000563 -0.006385 0.002272 0.397081 -0.024071 0.474375 13 C 0.000187 -0.055808 -0.042368 -0.112833 0.003384 0.000556 14 H -0.000011 -0.006388 0.002272 0.000557 -0.000042 0.001853 15 H 0.000000 0.001082 -0.002377 0.003386 -0.000062 -0.000042 16 C 0.001083 -0.052690 0.407692 0.438441 -0.044475 -0.049715 13 14 15 16 1 H 0.000217 0.000399 -0.000016 0.000011 2 C 0.093252 -0.021002 -0.010536 -0.055779 3 H -0.010539 -0.000563 -0.000292 0.001082 4 H -0.020970 0.000958 -0.000562 -0.006377 5 C -0.018447 0.000461 0.000187 -0.055781 6 H 0.000460 -0.000005 -0.000011 -0.006375 7 H 0.000187 -0.000011 0.000000 0.001083 8 C -0.055808 -0.006388 0.001082 -0.052690 9 H -0.042368 0.002272 -0.002377 0.407692 10 C -0.112833 0.000557 0.003386 0.438441 11 H 0.003384 -0.000042 -0.000062 -0.044475 12 H 0.000556 0.001853 -0.000042 -0.049715 13 C 5.373033 0.397095 0.387652 0.438505 14 H 0.397095 0.474336 -0.024060 -0.049713 15 H 0.387652 -0.024060 0.471733 -0.044503 16 C 0.438505 -0.049713 -0.044503 5.303685 Mulliken charges: 1 1 H 0.207320 2 C -0.433391 3 H 0.218411 4 H 0.223818 5 C -0.433381 6 H 0.223809 7 H 0.218428 8 C -0.225048 9 H 0.207346 10 C -0.433370 11 H 0.218419 12 H 0.223833 13 C -0.433376 14 H 0.223853 15 H 0.218421 16 C -0.225092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.008838 5 C 0.008856 8 C -0.017728 10 C 0.008882 13 C 0.008898 16 C -0.017746 Electronic spatial extent (au): = 569.9038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3777 YY= -35.6408 ZZ= -36.8750 XY= -0.0011 XZ= 2.0247 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3237 ZZ= 2.0895 XY= -0.0011 XZ= 2.0247 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0038 ZZZ= -0.0001 XYY= 0.0012 XXY= -0.0019 XXZ= -0.0046 XZZ= 0.0012 YZZ= -0.0009 YYZ= -0.0005 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6655 YYYY= -308.2287 ZZZZ= -86.5033 XXXY= -0.0082 XXXZ= 13.2286 YYYX= -0.0019 YYYZ= 0.0021 ZZZX= 2.6547 ZZZY= 0.0004 XXYY= -111.4859 XXZZ= -73.4658 YYZZ= -68.8262 XXYZ= 0.0006 YYXZ= 4.0262 ZZXY= -0.0008 N-N= 2.317551828979D+02 E-N=-1.001850950957D+03 KE= 2.312263729366D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RHF|3-21G|C6H10|PEW11|17-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|H,0.9279084753,-0.4392873447,1.1582202742|C,0.33834316 81,1.149411915,-0.1175575743|H,0.7766363839,1.9053324041,0.510323419|H ,-0.4549756737,1.5124384196,-0.7443288842|C,-0.2331863668,-1.169215253 1,-0.4599911994|H,-1.0606205799,-0.9445061439,-1.1072138162|H,-0.23050 29462,-2.1808880133,-0.0935436015|C,0.2839733745,-0.1601610368,0.34280 95271|H,0.5745192134,0.2899464534,-3.1904719779|C,1.1637855268,-1.2987 540977,-1.91423579|H,0.7255098277,-2.0548874771,-2.5418821894|H,1.9569 373156,-1.6615769034,-1.2871077719|C,1.7352753758,1.0198246716,-1.5719 356837|H,2.5623377369,0.7951081843,-0.9242949573|H,1.7326347432,2.0313 479711,-1.93872943|C,1.2181867756,0.0108771809,-2.3748423445||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=5.550e-009|RMSF=2.863e -005|Dipole=-0.0000557,-0.0000867,0.000034|Quadrupole=-1.0086001,2.406 1289,-1.3975288,0.3893946,3.1699964,-0.2098885|PG=C01 [X(C6H10)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 16:55:47 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.9279084753,-0.4392873447,1.1582202742 C,0,0.3383431681,1.149411915,-0.1175575743 H,0,0.7766363839,1.9053324041,0.510323419 H,0,-0.4549756737,1.5124384196,-0.7443288842 C,0,-0.2331863668,-1.1692152531,-0.4599911994 H,0,-1.0606205799,-0.9445061439,-1.1072138162 H,0,-0.2305029462,-2.1808880133,-0.0935436015 C,0,0.2839733745,-0.1601610368,0.3428095271 H,0,0.5745192134,0.2899464534,-3.1904719779 C,0,1.1637855268,-1.2987540977,-1.91423579 H,0,0.7255098277,-2.0548874771,-2.5418821894 H,0,1.9569373156,-1.6615769034,-1.2871077719 C,0,1.7352753758,1.0198246716,-1.5719356837 H,0,2.5623377369,0.7951081843,-0.9242949573 H,0,1.7326347432,2.0313479711,-1.93872943 C,0,1.2181867756,0.0108771809,-2.3748423445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.3892 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.4573 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.632 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(5,10) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(9,16) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.076 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3892 calculate D2E/DX2 analytically ! ! A1 A(3,2,4) 113.8206 calculate D2E/DX2 analytically ! ! A2 A(3,2,8) 119.0014 calculate D2E/DX2 analytically ! ! A3 A(3,2,13) 100.5706 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 118.8827 calculate D2E/DX2 analytically ! ! A5 A(4,2,13) 96.4457 calculate D2E/DX2 analytically ! ! A6 A(4,2,15) 82.2603 calculate D2E/DX2 analytically ! ! A7 A(8,2,13) 101.836 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 127.3103 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.8144 calculate D2E/DX2 analytically ! ! A10 A(6,5,8) 118.8773 calculate D2E/DX2 analytically ! ! A11 A(6,5,10) 96.4484 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 119.0232 calculate D2E/DX2 analytically ! ! A13 A(7,5,10) 100.5504 calculate D2E/DX2 analytically ! ! A14 A(8,5,10) 101.8342 calculate D2E/DX2 analytically ! ! A15 A(1,8,2) 118.1849 calculate D2E/DX2 analytically ! ! A16 A(1,8,5) 118.1855 calculate D2E/DX2 analytically ! ! A17 A(2,8,5) 120.5143 calculate D2E/DX2 analytically ! ! A18 A(5,10,11) 100.5594 calculate D2E/DX2 analytically ! ! A19 A(5,10,12) 96.4278 calculate D2E/DX2 analytically ! ! A20 A(5,10,16) 101.8434 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 113.8237 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 119.011 calculate D2E/DX2 analytically ! ! A23 A(12,10,16) 118.8815 calculate D2E/DX2 analytically ! ! A24 A(2,13,14) 96.4155 calculate D2E/DX2 analytically ! ! A25 A(2,13,16) 101.8428 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 113.8328 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 118.8866 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 119.0006 calculate D2E/DX2 analytically ! ! A29 A(3,15,13) 68.8193 calculate D2E/DX2 analytically ! ! A30 A(9,16,10) 118.1922 calculate D2E/DX2 analytically ! ! A31 A(9,16,13) 118.1939 calculate D2E/DX2 analytically ! ! A32 A(10,16,13) 120.5013 calculate D2E/DX2 analytically ! ! D1 D(3,2,8,1) -18.0879 calculate D2E/DX2 analytically ! ! D2 D(3,2,8,5) -177.7792 calculate D2E/DX2 analytically ! ! D3 D(4,2,8,1) -164.5139 calculate D2E/DX2 analytically ! ! D4 D(4,2,8,5) 35.7948 calculate D2E/DX2 analytically ! ! D5 D(13,2,8,1) 91.2097 calculate D2E/DX2 analytically ! ! D6 D(13,2,8,5) -68.4815 calculate D2E/DX2 analytically ! ! D7 D(15,2,8,1) 92.3648 calculate D2E/DX2 analytically ! ! D8 D(15,2,8,5) -67.3265 calculate D2E/DX2 analytically ! ! D9 D(3,2,13,14) 56.5149 calculate D2E/DX2 analytically ! ! D10 D(3,2,13,16) 177.8655 calculate D2E/DX2 analytically ! ! D11 D(4,2,13,14) 172.2711 calculate D2E/DX2 analytically ! ! D12 D(4,2,13,16) -66.3783 calculate D2E/DX2 analytically ! ! D13 D(8,2,13,14) -66.3747 calculate D2E/DX2 analytically ! ! D14 D(8,2,13,16) 54.9758 calculate D2E/DX2 analytically ! ! D15 D(13,3,15,2) 47.1665 calculate D2E/DX2 analytically ! ! D16 D(6,5,8,1) 164.5164 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,2) -35.7925 calculate D2E/DX2 analytically ! ! D18 D(7,5,8,1) 18.0738 calculate D2E/DX2 analytically ! ! D19 D(7,5,8,2) 177.7649 calculate D2E/DX2 analytically ! ! D20 D(10,5,8,1) -91.2071 calculate D2E/DX2 analytically ! ! D21 D(10,5,8,2) 68.484 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,11) -56.528 calculate D2E/DX2 analytically ! ! D23 D(6,5,10,12) -172.2804 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,16) 66.3705 calculate D2E/DX2 analytically ! ! D25 D(7,5,10,11) 59.2181 calculate D2E/DX2 analytically ! ! D26 D(7,5,10,12) -56.5343 calculate D2E/DX2 analytically ! ! D27 D(7,5,10,16) -177.8834 calculate D2E/DX2 analytically ! ! D28 D(8,5,10,11) -177.8768 calculate D2E/DX2 analytically ! ! D29 D(8,5,10,12) 66.3709 calculate D2E/DX2 analytically ! ! D30 D(8,5,10,16) -54.9782 calculate D2E/DX2 analytically ! ! D31 D(5,10,16,9) -91.2223 calculate D2E/DX2 analytically ! ! D32 D(5,10,16,13) 68.4796 calculate D2E/DX2 analytically ! ! D33 D(11,10,16,9) 18.0706 calculate D2E/DX2 analytically ! ! D34 D(11,10,16,13) 177.7725 calculate D2E/DX2 analytically ! ! D35 D(12,10,16,9) 164.5186 calculate D2E/DX2 analytically ! ! D36 D(12,10,16,13) -35.7795 calculate D2E/DX2 analytically ! ! D37 D(14,13,15,3) -80.1882 calculate D2E/DX2 analytically ! ! D38 D(16,13,15,3) 131.7427 calculate D2E/DX2 analytically ! ! D39 D(2,13,16,9) 91.2258 calculate D2E/DX2 analytically ! ! D40 D(2,13,16,10) -68.4758 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,9) -164.5283 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,10) 35.7701 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,9) -18.0703 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,10) -177.7718 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 1 0 0.927908 -0.439287 1.158220 2 6 0 0.338343 1.149412 -0.117558 3 1 0 0.776636 1.905332 0.510323 4 1 0 -0.454976 1.512438 -0.744329 5 6 0 -0.233186 -1.169215 -0.459991 6 1 0 -1.060621 -0.944506 -1.107214 7 1 0 -0.230503 -2.180888 -0.093544 8 6 0 0.283973 -0.160161 0.342810 9 1 0 0.574519 0.289946 -3.190472 10 6 0 1.163786 -1.298754 -1.914236 11 1 0 0.725510 -2.054887 -2.541882 12 1 0 1.956937 -1.661577 -1.287108 13 6 0 1.735275 1.019825 -1.571936 14 1 0 2.562338 0.795108 -0.924295 15 1 0 1.732635 2.031348 -1.938729 16 6 0 1.218187 0.010877 -2.374842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121123 0.000000 3 H 2.437190 1.075989 0.000000 4 H 3.056353 1.074237 1.801496 0.000000 5 C 2.121213 2.412455 3.378475 2.705791 0.000000 6 H 3.056417 2.705737 3.756796 2.556378 1.074262 7 H 2.437622 3.378618 4.251609 3.756936 1.075999 8 C 1.075852 1.389200 2.130033 2.127323 1.389292 9 H 4.423550 3.199572 4.043045 2.921979 3.199542 10 C 3.199110 3.146891 4.036650 3.448460 2.020678 11 H 4.042510 4.036680 5.000191 4.165400 2.457190 12 H 2.921048 3.448094 4.164938 4.023221 2.392318 13 C 3.199156 2.020749 2.457421 2.392656 3.146928 14 H 2.920952 2.392176 2.545478 3.106627 3.448057 15 H 4.042613 2.457341 2.632047 2.545879 4.036672 16 C 3.573435 2.676886 3.479671 2.777181 2.676893 6 7 8 9 10 6 H 0.000000 7 H 1.801461 0.000000 8 C 2.127369 2.130359 0.000000 9 H 2.921903 4.042777 3.573666 0.000000 10 C 2.392647 2.457055 2.676699 2.121316 0.000000 11 H 2.545875 2.631387 3.479424 2.437563 1.075994 12 H 3.106800 2.545422 2.776633 3.056521 1.074253 13 C 3.448419 4.036643 2.676732 2.121258 2.412380 14 H 4.023126 4.164932 2.776515 3.056496 2.705585 15 H 4.165261 5.000155 3.479476 2.437329 3.378427 16 C 2.777157 3.479491 2.878826 1.075844 1.389335 11 12 13 14 15 11 H 0.000000 12 H 1.801545 0.000000 13 C 3.378502 2.705582 0.000000 14 H 3.756727 2.556060 1.074229 0.000000 15 H 4.251519 3.756676 1.075976 1.801603 0.000000 16 C 2.130262 2.127445 1.389250 2.127404 2.130059 16 16 C 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 1 0 1.803624 0.000126 1.279907 2 6 0 0.977318 -1.206132 -0.256753 3 1 0 1.301161 -2.125571 0.198778 4 1 0 0.823314 -1.278163 -1.317450 5 6 0 0.977078 1.206323 -0.256796 6 1 0 0.823049 1.278214 -1.317524 7 1 0 1.300361 2.126038 0.198599 8 6 0 1.412284 0.000095 0.277753 9 1 0 -1.804090 -0.000159 -1.279819 10 6 0 -0.977238 1.206106 0.256809 11 1 0 -1.300885 2.125712 -0.198537 12 1 0 -0.822842 1.277931 1.317480 13 6 0 -0.977094 -1.206274 0.256769 14 1 0 -0.822518 -1.278129 1.317387 15 1 0 -1.300698 -2.125807 -0.198713 16 6 0 -1.412428 -0.000150 -0.277800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903289 4.0335767 2.4715810 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 231.7551828979 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\ChairTS_OPT_3-21G_guess1.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) = -231.619322391 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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= 5.16D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-10 5.57D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.57D-11 2.02D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-12 4.37D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.00D-14 7.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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= 4.82D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 8.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-08 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-10 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 3.81D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65469 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50791 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28108 Alpha virt. eigenvalues -- 0.14420 0.20669 0.28002 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34103 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57313 0.57358 0.88001 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93603 0.97940 0.98264 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09161 1.12132 1.14688 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29576 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40633 1.41954 1.43378 Alpha virt. eigenvalues -- 1.45978 1.48856 1.61263 1.62762 1.67679 Alpha virt. eigenvalues -- 1.77713 1.95821 2.00071 2.28237 2.30801 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468760 -0.042393 -0.002380 0.002275 -0.042382 0.002274 2 C -0.042393 5.373061 0.387654 0.397082 -0.112809 0.000555 3 H -0.002380 0.387654 0.471766 -0.024076 0.003385 -0.000042 4 H 0.002275 0.397082 -0.024076 0.474367 0.000554 0.001854 5 C -0.042382 -0.112809 0.003385 0.000554 5.373022 0.397070 6 H 0.002274 0.000555 -0.000042 0.001854 0.397070 0.474396 7 H -0.002376 0.003382 -0.000062 -0.000042 0.387636 -0.024082 8 C 0.407688 0.438508 -0.044505 -0.049723 0.438452 -0.049727 9 H 0.000004 0.000216 -0.000016 0.000397 0.000217 0.000397 10 C 0.000217 -0.018448 0.000187 0.000460 0.093360 -0.020970 11 H -0.000016 0.000187 0.000000 -0.000011 -0.010548 -0.000562 12 H 0.000399 0.000461 -0.000011 -0.000005 -0.020996 0.000958 13 C 0.000217 0.093252 -0.010539 -0.020970 -0.018447 0.000460 14 H 0.000399 -0.021002 -0.000563 0.000958 0.000461 -0.000005 15 H -0.000016 -0.010536 -0.000292 -0.000562 0.000187 -0.000011 16 C 0.000011 -0.055779 0.001082 -0.006377 -0.055781 -0.006375 7 8 9 10 11 12 1 H -0.002376 0.407688 0.000004 0.000217 -0.000016 0.000399 2 C 0.003382 0.438508 0.000216 -0.018448 0.000187 0.000461 3 H -0.000062 -0.044505 -0.000016 0.000187 0.000000 -0.000011 4 H -0.000042 -0.049723 0.000397 0.000460 -0.000011 -0.000005 5 C 0.387636 0.438452 0.000217 0.093360 -0.010548 -0.020996 6 H -0.024082 -0.049727 0.000397 -0.020970 -0.000562 0.000958 7 H 0.471743 -0.044460 -0.000016 -0.010556 -0.000292 -0.000563 8 C -0.044460 5.303723 0.000010 -0.055812 0.001083 -0.006385 9 H -0.000016 0.000010 0.468689 -0.042362 -0.002375 0.002272 10 C -0.010556 -0.055812 -0.042362 5.373025 0.387638 0.397081 11 H -0.000292 0.001083 -0.002375 0.387638 0.471743 -0.024071 12 H -0.000563 -0.006385 0.002272 0.397081 -0.024071 0.474375 13 C 0.000187 -0.055808 -0.042368 -0.112833 0.003384 0.000556 14 H -0.000011 -0.006388 0.002272 0.000557 -0.000042 0.001853 15 H 0.000000 0.001082 -0.002377 0.003386 -0.000062 -0.000042 16 C 0.001083 -0.052690 0.407692 0.438441 -0.044475 -0.049715 13 14 15 16 1 H 0.000217 0.000399 -0.000016 0.000011 2 C 0.093252 -0.021002 -0.010536 -0.055779 3 H -0.010539 -0.000563 -0.000292 0.001082 4 H -0.020970 0.000958 -0.000562 -0.006377 5 C -0.018447 0.000461 0.000187 -0.055781 6 H 0.000460 -0.000005 -0.000011 -0.006375 7 H 0.000187 -0.000011 0.000000 0.001083 8 C -0.055808 -0.006388 0.001082 -0.052690 9 H -0.042368 0.002272 -0.002377 0.407692 10 C -0.112833 0.000557 0.003386 0.438441 11 H 0.003384 -0.000042 -0.000062 -0.044475 12 H 0.000556 0.001853 -0.000042 -0.049715 13 C 5.373033 0.397095 0.387652 0.438505 14 H 0.397095 0.474336 -0.024060 -0.049713 15 H 0.387652 -0.024060 0.471733 -0.044503 16 C 0.438505 -0.049713 -0.044503 5.303685 Mulliken charges: 1 1 H 0.207320 2 C -0.433391 3 H 0.218411 4 H 0.223818 5 C -0.433381 6 H 0.223809 7 H 0.218428 8 C -0.225048 9 H 0.207346 10 C -0.433370 11 H 0.218419 12 H 0.223833 13 C -0.433376 14 H 0.223853 15 H 0.218421 16 C -0.225092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.008838 5 C 0.008856 8 C -0.017728 10 C 0.008882 13 C 0.008897 16 C -0.017746 APT charges: 1 1 H 0.027414 2 C 0.084159 3 H 0.018013 4 H -0.009709 5 C 0.084141 6 H -0.009725 7 H 0.018027 8 C -0.212391 9 H 0.027461 10 C 0.084208 11 H 0.018019 12 H -0.009712 13 C 0.084152 14 H -0.009674 15 H 0.018043 16 C -0.212426 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.092464 5 C 0.092443 8 C -0.184978 10 C 0.092515 13 C 0.092520 16 C -0.184965 Electronic spatial extent (au): = 569.9038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3777 YY= -35.6408 ZZ= -36.8750 XY= -0.0011 XZ= 2.0247 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3237 ZZ= 2.0895 XY= -0.0011 XZ= 2.0247 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0038 ZZZ= -0.0001 XYY= 0.0012 XXY= -0.0019 XXZ= -0.0046 XZZ= 0.0012 YZZ= -0.0009 YYZ= -0.0005 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6655 YYYY= -308.2287 ZZZZ= -86.5033 XXXY= -0.0082 XXXZ= 13.2286 YYYX= -0.0019 YYYZ= 0.0021 ZZZX= 2.6547 ZZZY= 0.0004 XXYY= -111.4859 XXZZ= -73.4658 YYZZ= -68.8262 XXYZ= 0.0006 YYXZ= 4.0262 ZZXY= -0.0008 N-N= 2.317551828979D+02 E-N=-1.001850950681D+03 KE= 2.312263728425D+02 Exact polarizability: 64.152 -0.001 70.948 5.794 0.000 49.771 Approx polarizability: 63.853 -0.001 69.202 7.393 0.000 45.882 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 --- -817.9212 -0.0007 -0.0004 0.0005 2.2398 2.6761 Low frequencies --- 5.6540 209.6298 395.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0406926 2.5565037 0.4529644 Diagonal vibrational hyperpolarizability: -0.0182820 0.0285325 0.0012303 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 -- -817.9212 209.6298 395.9302 Red. masses -- 9.8881 2.2192 6.7660 Frc consts -- 3.8975 0.0575 0.6249 IR Inten -- 5.8400 1.5776 0.0000 Raman Activ -- 0.0000 0.0000 16.9729 Depolar (P) -- 0.1922 0.6941 0.3829 Depolar (U) -- 0.3225 0.8194 0.5538 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 2 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 9 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 4 5 6 A A A Frequencies -- 419.1550 422.0620 497.1186 Red. masses -- 4.3767 1.9979 1.8040 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0000 6.3583 0.0000 Raman Activ -- 17.2326 0.0000 3.8804 Depolar (P) -- 0.7500 0.2378 0.5430 Depolar (U) -- 0.8571 0.3842 0.7038 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 2 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 9 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 528.0524 574.7803 876.1476 Red. masses -- 1.5777 2.6363 1.6015 Frc consts -- 0.2592 0.5132 0.7243 IR Inten -- 1.2906 0.0000 170.7280 Raman Activ -- 0.0001 36.1795 0.0506 Depolar (P) -- 0.7222 0.7495 0.7225 Depolar (U) -- 0.8387 0.8568 0.8389 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.30 0.00 -0.16 2 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.34 0.03 -0.10 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 6 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.34 -0.03 -0.10 8 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.14 0.00 0.01 9 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.36 0.00 -0.19 10 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.38 0.03 -0.13 12 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.15 0.04 0.03 13 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 14 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.15 -0.04 0.03 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.38 -0.03 -0.13 16 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.16 0.00 0.02 10 11 12 A A A Frequencies -- 876.6327 905.1314 909.6535 Red. masses -- 1.3923 1.1815 1.1446 Frc consts -- 0.6304 0.5703 0.5580 IR Inten -- 0.8896 30.1820 0.0024 Raman Activ -- 9.6992 0.0001 0.7400 Depolar (P) -- 0.7225 0.7292 0.7500 Depolar (U) -- 0.8389 0.8434 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 2 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 3 1 -0.33 0.02 0.16 0.42 0.02 -0.16 0.21 -0.11 -0.26 4 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 5 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 6 1 0.15 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 7 1 -0.33 -0.02 0.16 -0.42 0.02 0.16 -0.21 -0.11 0.26 8 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 9 1 0.39 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 10 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 11 1 0.28 -0.02 -0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 12 1 -0.13 0.05 0.03 0.18 0.03 -0.05 0.29 -0.19 -0.07 13 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 -0.13 -0.05 0.03 -0.18 0.03 0.05 -0.29 -0.19 0.07 15 1 0.28 0.02 -0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 16 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 1019.1522 1087.1502 1097.1445 Red. masses -- 1.2972 1.9465 1.2734 Frc consts -- 0.7938 1.3555 0.9031 IR Inten -- 3.4872 0.0001 38.4134 Raman Activ -- 0.0000 36.3267 0.0001 Depolar (P) -- 0.3941 0.1282 0.0781 Depolar (U) -- 0.5653 0.2272 0.1448 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 2 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 3 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 4 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.25 -0.08 -0.05 5 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 6 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.24 0.08 -0.05 7 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 8 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 9 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 10 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 11 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 12 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 13 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 14 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 15 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 16 17 18 A A A Frequencies -- 1107.3530 1135.3212 1137.1930 Red. masses -- 1.0525 1.7024 1.0261 Frc consts -- 0.7604 1.2928 0.7818 IR Inten -- 0.0001 4.3015 2.7746 Raman Activ -- 3.5540 0.0000 0.0000 Depolar (P) -- 0.7500 0.4982 0.7400 Depolar (U) -- 0.8571 0.6650 0.8506 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 2 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 4 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 7 1 -0.26 0.16 -0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 8 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 15 1 0.26 -0.16 0.10 0.32 -0.27 0.10 0.24 -0.12 0.06 16 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1164.8469 1221.9248 1247.2306 Red. masses -- 1.2573 1.1708 1.2331 Frc consts -- 1.0052 1.0300 1.1301 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9693 12.5330 7.7159 Depolar (P) -- 0.6637 0.0860 0.7500 Depolar (U) -- 0.7979 0.1583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 2 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 3 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 4 1 0.16 0.00 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 5 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 6 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 7 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 8 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 9 1 0.19 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 10 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 11 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 12 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 13 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 14 1 -0.16 0.00 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 15 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 16 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 1267.0163 1367.8254 1391.4928 Red. masses -- 1.3423 1.4598 1.8725 Frc consts -- 1.2696 1.6092 2.1361 IR Inten -- 6.2115 2.9396 0.0000 Raman Activ -- 0.0001 0.0001 23.8662 Depolar (P) -- 0.7447 0.6340 0.2104 Depolar (U) -- 0.8537 0.7760 0.3477 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 2 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 10 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 25 26 27 A A A Frequencies -- 1411.8670 1414.3367 1575.2065 Red. masses -- 1.3656 1.9619 1.4006 Frc consts -- 1.6039 2.3123 2.0476 IR Inten -- 0.0004 1.1734 4.9091 Raman Activ -- 26.1235 0.0085 0.0000 Depolar (P) -- 0.7500 0.7466 0.6838 Depolar (U) -- 0.8571 0.8549 0.8122 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.62 0.00 -0.03 -0.01 -0.17 0.00 0.50 0.00 2 6 0.03 0.05 0.05 0.05 0.03 0.08 -0.02 0.01 -0.02 3 1 -0.04 0.03 0.06 -0.21 -0.09 -0.01 0.12 0.19 0.21 4 1 0.07 0.19 0.04 0.12 0.38 0.05 0.00 0.14 -0.03 5 6 -0.03 0.05 -0.05 0.04 -0.02 0.08 0.02 0.01 0.02 6 1 -0.08 0.20 -0.04 0.12 -0.38 0.04 0.00 0.14 0.03 7 1 0.05 0.03 -0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 8 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 -0.12 0.00 9 1 0.00 0.62 0.00 -0.03 0.01 -0.17 0.00 0.50 0.00 10 6 -0.03 -0.05 -0.05 0.04 0.02 0.08 -0.02 0.01 -0.02 11 1 0.05 -0.03 -0.06 -0.21 -0.09 -0.01 0.12 0.19 0.21 12 1 -0.08 -0.20 -0.04 0.12 0.37 0.04 0.00 0.14 -0.03 13 6 0.03 -0.05 0.05 0.04 -0.03 0.08 0.02 0.01 0.02 14 1 0.07 -0.19 0.04 0.12 -0.38 0.05 0.00 0.14 0.03 15 1 -0.04 -0.03 0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 16 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 -0.12 0.00 28 29 30 A A A Frequencies -- 1605.9320 1677.6877 1679.4294 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8904 2.3750 2.0326 IR Inten -- 0.0000 0.1985 11.5042 Raman Activ -- 18.3234 0.0000 0.0158 Depolar (P) -- 0.7500 0.6656 0.7464 Depolar (U) -- 0.8571 0.7992 0.8548 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 2 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 3 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.31 4 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.32 0.04 5 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.05 0.03 6 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.32 0.04 7 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.31 8 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 9 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 10 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 11 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.16 -0.33 12 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.08 -0.34 0.05 13 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 14 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.08 0.33 0.05 15 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.16 -0.33 16 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 31 32 33 A A A Frequencies -- 1680.6841 1731.9799 3299.1988 Red. masses -- 1.2186 2.5165 1.0604 Frc consts -- 2.0280 4.4476 6.8003 IR Inten -- 0.0095 0.0000 18.6688 Raman Activ -- 18.7295 3.3481 0.9353 Depolar (P) -- 0.7470 0.7500 0.7465 Depolar (U) -- 0.8552 0.8571 0.8548 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 2 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 0.03 0.01 3 1 0.06 0.15 0.34 0.03 0.02 0.22 0.09 -0.28 0.14 4 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.21 5 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 -0.01 -0.03 0.01 6 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.30 7 1 0.06 -0.15 0.34 -0.03 0.02 -0.22 0.12 0.36 0.19 8 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 9 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.25 10 6 0.01 0.05 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 11 1 -0.05 -0.15 -0.32 -0.03 -0.02 -0.22 0.12 -0.36 0.19 12 1 0.07 -0.31 0.04 0.04 -0.32 0.06 -0.05 -0.01 -0.30 13 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.02 0.01 14 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 -0.04 0.01 -0.21 15 1 -0.05 0.15 -0.32 0.03 -0.02 0.22 0.09 0.27 0.14 16 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 34 35 36 A A A Frequencies -- 3299.6933 3304.0054 3306.0449 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8393 6.8073 IR Inten -- 0.3600 0.0385 42.0679 Raman Activ -- 47.6760 149.0141 0.1156 Depolar (P) -- 0.7500 0.2679 0.3860 Depolar (U) -- 0.8571 0.4226 0.5570 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 0.04 0.14 0.00 0.36 0.00 0.00 -0.01 2 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 3 1 -0.12 0.36 -0.19 -0.10 0.28 -0.15 0.11 -0.32 0.17 4 1 0.06 0.02 0.35 0.04 0.01 0.22 -0.06 -0.02 -0.34 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 -0.05 0.01 -0.28 0.04 -0.01 0.24 0.05 -0.01 0.33 7 1 0.09 0.27 0.14 -0.10 -0.30 -0.16 -0.11 -0.30 -0.16 8 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 9 1 0.01 0.00 0.04 -0.14 0.00 -0.36 0.01 0.00 0.01 10 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 11 1 0.09 -0.27 0.14 0.11 -0.30 0.16 0.11 -0.30 0.16 12 1 -0.05 -0.01 -0.28 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 13 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 14 1 0.06 -0.01 0.35 -0.04 0.01 -0.22 0.06 -0.02 0.34 15 1 -0.12 -0.36 -0.19 0.10 0.29 0.15 -0.11 -0.32 -0.17 16 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3316.8955 3319.4748 3372.5049 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0352 7.4694 IR Inten -- 26.5425 0.0112 6.2465 Raman Activ -- 0.1363 319.7227 0.0544 Depolar (P) -- 0.1259 0.1417 0.6327 Depolar (U) -- 0.2237 0.2483 0.7750 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.00 0.59 -0.20 0.00 -0.51 0.00 0.00 0.00 2 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 3 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 4 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 5 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 6 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.37 7 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 8 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 9 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 10 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 11 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 12 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 13 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 14 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.35 15 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 16 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.1379 3378.4902 3383.0147 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0079 0.0269 43.2380 Raman Activ -- 124.7752 93.2479 0.0715 Depolar (P) -- 0.6431 0.7499 0.7195 Depolar (U) -- 0.7828 0.8571 0.8369 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 0.16 0.00 0.00 0.01 0.06 0.00 0.16 2 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 -0.04 3 1 0.10 -0.30 0.14 -0.09 0.26 -0.12 0.09 -0.27 0.13 4 1 0.06 0.03 0.37 -0.05 -0.02 -0.35 0.06 0.03 0.37 5 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 6 1 0.06 -0.03 0.33 0.06 -0.03 0.39 0.05 -0.03 0.35 7 1 0.09 0.27 0.13 0.10 0.29 0.14 0.09 0.26 0.12 8 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.06 0.00 -0.16 0.00 0.00 0.00 0.07 0.00 0.16 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 11 1 -0.09 0.28 -0.14 0.10 -0.28 0.13 0.09 -0.27 0.13 12 1 -0.06 -0.03 -0.35 0.06 0.03 0.38 0.06 0.03 0.36 13 6 0.01 0.02 0.04 0.01 0.02 0.04 -0.01 -0.02 -0.04 14 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 0.06 -0.03 0.38 15 1 -0.09 -0.28 -0.13 -0.10 -0.28 -0.14 0.09 0.28 0.13 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.16163 447.42950 730.19707 X 0.99990 -0.00009 0.01382 Y 0.00009 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19358 0.11862 Rotational constants (GHZ): 4.59033 4.03358 2.47158 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.3 (Joules/Mol) 95.77063 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.65 603.07 607.25 715.24 (Kelvin) 759.75 826.98 1260.58 1261.28 1302.28 1308.79 1466.33 1564.16 1578.54 1593.23 1633.47 1636.16 1675.95 1758.08 1794.48 1822.95 1967.99 2002.05 2031.36 2034.91 2266.37 2310.58 2413.82 2416.32 2418.13 2491.93 4746.81 4747.52 4753.72 4756.66 4772.27 4775.98 4852.28 4860.38 4860.89 4867.40 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.888 7.779 Vibration 1 0.642 1.826 2.047 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 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815583D-57 -57.088532 -131.451203 Total V=0 0.129342D+14 13.111741 30.190898 Vib (Bot) 0.217498D-69 -69.662544 -160.403935 Vib (Bot) 1 0.947603D+00 -0.023374 -0.053820 Vib (Bot) 2 0.451508D+00 -0.345334 -0.795162 Vib (Bot) 3 0.419183D+00 -0.377596 -0.869447 Vib (Bot) 4 0.415371D+00 -0.381564 -0.878583 Vib (Bot) 5 0.331456D+00 -0.479574 -1.104260 Vib (Bot) 6 0.303415D+00 -0.517963 -1.192654 Vib (Bot) 7 0.266498D+00 -0.574305 -1.322387 Vib (V=0) 0.344928D+01 0.537729 1.238167 Vib (V=0) 1 0.157142D+01 0.196294 0.451983 Vib (V=0) 2 0.117369D+01 0.069554 0.160154 Vib (V=0) 3 0.115247D+01 0.061629 0.141906 Vib (V=0) 4 0.115003D+01 0.060707 0.139784 Vib (V=0) 5 0.109989D+01 0.041348 0.095206 Vib (V=0) 6 0.108486D+01 0.035373 0.081450 Vib (V=0) 7 0.106659D+01 0.027996 0.064464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108214 11.762098 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007156 -0.000002119 0.000009075 2 6 -0.000009258 0.000002080 0.000008471 3 1 0.000008446 0.000007423 -0.000011572 4 1 0.000003990 -0.000007762 -0.000010193 5 6 0.000041327 0.000023162 -0.000052129 6 1 0.000016535 0.000006745 0.000004708 7 1 0.000000524 0.000021844 0.000030431 8 6 -0.000033474 -0.000064241 0.000040745 9 1 0.000006407 -0.000000201 -0.000004557 10 6 -0.000067261 0.000059947 0.000014029 11 1 0.000013490 0.000003453 -0.000005511 12 1 0.000003265 0.000010279 -0.000025592 13 6 -0.000067490 -0.000007648 -0.000018947 14 1 0.000017659 -0.000000539 -0.000028718 15 1 0.000017999 0.000014367 0.000013490 16 6 0.000054998 -0.000066790 0.000036271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067490 RMS 0.000028632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069567 RMS 0.000014399 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 --- -0.06155 0.00529 0.01041 0.01130 0.01350 Eigenvalues --- 0.01653 0.02091 0.02654 0.02747 0.03715 Eigenvalues --- 0.04340 0.04703 0.05430 0.05638 0.06198 Eigenvalues --- 0.06267 0.06559 0.06674 0.06694 0.07564 Eigenvalues --- 0.08421 0.09043 0.09909 0.11075 0.13876 Eigenvalues --- 0.14618 0.16283 0.17408 0.35220 0.35605 Eigenvalues --- 0.36621 0.38841 0.38931 0.39148 0.39192 Eigenvalues --- 0.39571 0.39594 0.39704 0.39814 0.46370 Eigenvalues --- 0.51478 0.54378 Eigenvectors required to have negative eigenvalues: R11 R5 R6 D44 D43 1 0.55682 -0.41208 -0.21103 -0.17204 -0.14510 R10 R15 D2 D38 R18 1 -0.14421 -0.14389 -0.14381 0.14205 0.14134 Angle between quadratic step and forces= 57.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019422 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 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 0.00000 0.00000 2.03306 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R4 2.62521 0.00002 0.00000 0.00013 0.00013 2.62534 R5 3.81866 0.00001 0.00000 -0.00060 -0.00060 3.81806 R6 4.64370 0.00001 0.00000 -0.00039 -0.00039 4.64331 R7 4.97385 -0.00001 0.00000 -0.00068 -0.00068 4.97317 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R9 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R10 2.62538 -0.00004 0.00000 -0.00005 -0.00005 2.62534 R11 3.81853 -0.00001 0.00000 -0.00046 -0.00046 3.81806 R12 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R13 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R14 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 R15 2.62546 -0.00007 0.00000 -0.00013 -0.00013 2.62534 R16 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R17 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R18 2.62530 -0.00003 0.00000 0.00004 0.00004 2.62534 A1 1.98654 0.00001 0.00000 -0.00003 -0.00003 1.98651 A2 2.07697 0.00000 0.00000 0.00011 0.00011 2.07707 A3 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A4 2.07489 0.00000 0.00000 -0.00015 -0.00015 2.07474 A5 1.68330 -0.00002 0.00000 -0.00014 -0.00014 1.68316 A6 1.43571 -0.00001 0.00000 -0.00003 -0.00003 1.43568 A7 1.77737 0.00001 0.00000 0.00025 0.00025 1.77762 A8 2.22198 0.00001 0.00000 0.00029 0.00029 2.22228 A9 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A10 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A11 1.68334 -0.00002 0.00000 -0.00018 -0.00018 1.68316 A12 2.07735 -0.00003 0.00000 -0.00027 -0.00027 2.07707 A13 1.75494 0.00002 0.00000 0.00035 0.00035 1.75528 A14 1.77734 0.00003 0.00000 0.00028 0.00028 1.77762 A15 2.06271 0.00002 0.00000 0.00011 0.00011 2.06283 A16 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A17 2.10337 -0.00004 0.00000 -0.00023 -0.00023 2.10314 A18 1.75509 0.00001 0.00000 0.00019 0.00019 1.75528 A19 1.68298 0.00001 0.00000 0.00018 0.00018 1.68316 A20 1.77750 0.00001 0.00000 0.00012 0.00012 1.77762 A21 1.98660 0.00000 0.00000 -0.00009 -0.00009 1.98651 A22 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A23 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A24 1.68277 0.00001 0.00000 0.00039 0.00039 1.68316 A25 1.77749 0.00000 0.00000 0.00013 0.00013 1.77762 A26 1.98676 -0.00002 0.00000 -0.00024 -0.00024 1.98651 A27 2.07496 -0.00001 0.00000 -0.00022 -0.00022 2.07474 A28 2.07695 0.00002 0.00000 0.00012 0.00012 2.07707 A29 1.20112 0.00001 0.00000 0.00004 0.00004 1.20116 A30 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A31 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A32 2.10314 0.00002 0.00000 0.00000 0.00000 2.10314 D1 -0.31569 0.00001 0.00000 0.00013 0.00013 -0.31556 D2 -3.10283 0.00001 0.00000 0.00015 0.00015 -3.10268 D3 -2.87131 0.00000 0.00000 0.00027 0.00027 -2.87103 D4 0.62474 0.00000 0.00000 0.00029 0.00029 0.62503 D5 1.59191 0.00001 0.00000 0.00033 0.00033 1.59224 D6 -1.19523 0.00002 0.00000 0.00035 0.00035 -1.19487 D7 1.61207 0.00000 0.00000 0.00023 0.00023 1.61230 D8 -1.17507 0.00001 0.00000 0.00025 0.00025 -1.17482 D9 0.98637 0.00001 0.00000 0.00027 0.00027 0.98664 D10 3.10434 0.00000 0.00000 0.00020 0.00020 3.10453 D11 3.00670 0.00001 0.00000 0.00020 0.00020 3.00690 D12 -1.15852 0.00000 0.00000 0.00013 0.00013 -1.15839 D13 -1.15846 0.00000 0.00000 0.00006 0.00006 -1.15839 D14 0.95951 0.00000 0.00000 -0.00001 -0.00001 0.95950 D15 0.82321 -0.00002 0.00000 -0.00036 -0.00036 0.82285 D16 2.87135 0.00000 0.00000 -0.00032 -0.00032 2.87103 D17 -0.62470 -0.00001 0.00000 -0.00033 -0.00033 -0.62503 D18 0.31545 0.00001 0.00000 0.00012 0.00012 0.31556 D19 3.10258 0.00001 0.00000 0.00010 0.00010 3.10268 D20 -1.59187 -0.00001 0.00000 -0.00038 -0.00038 -1.59224 D21 1.19527 -0.00002 0.00000 -0.00040 -0.00040 1.19487 D22 -0.98660 0.00000 0.00000 -0.00004 -0.00004 -0.98664 D23 -3.00686 -0.00001 0.00000 -0.00004 -0.00004 -3.00690 D24 1.15838 0.00000 0.00000 0.00001 0.00001 1.15839 D25 1.03355 0.00001 0.00000 0.00007 0.00007 1.03362 D26 -0.98671 0.00000 0.00000 0.00007 0.00007 -0.98664 D27 -3.10465 0.00001 0.00000 0.00012 0.00012 -3.10453 D28 -3.10454 -0.00001 0.00000 0.00000 0.00000 -3.10453 D29 1.15839 -0.00001 0.00000 0.00000 0.00000 1.15839 D30 -0.95955 -0.00001 0.00000 0.00005 0.00005 -0.95950 D31 -1.59213 0.00000 0.00000 -0.00011 -0.00011 -1.59224 D32 1.19519 -0.00001 0.00000 -0.00032 -0.00032 1.19487 D33 0.31539 0.00001 0.00000 0.00017 0.00017 0.31556 D34 3.10272 0.00000 0.00000 -0.00003 -0.00003 3.10268 D35 2.87139 -0.00001 0.00000 -0.00036 -0.00036 2.87103 D36 -0.62447 -0.00002 0.00000 -0.00056 -0.00056 -0.62503 D37 -1.39955 -0.00001 0.00000 -0.00046 -0.00046 -1.40001 D38 2.29934 0.00000 0.00000 0.00021 0.00021 2.29956 D39 1.59219 0.00000 0.00000 0.00005 0.00005 1.59224 D40 -1.19513 0.00001 0.00000 0.00025 0.00025 -1.19487 D41 -2.87156 0.00001 0.00000 0.00053 0.00053 -2.87103 D42 0.62431 0.00002 0.00000 0.00073 0.00073 0.62503 D43 -0.31539 0.00000 0.00000 -0.00018 -0.00018 -0.31556 D44 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-8.649635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,3) 1.076 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,8) 1.3892 -DE/DX = 0.0 ! ! R5 R(2,13) 2.0207 -DE/DX = 0.0 ! ! R6 R(2,15) 2.4573 -DE/DX = 0.0 ! ! R7 R(3,15) 2.632 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,7) 1.076 -DE/DX = 0.0 ! ! R10 R(5,8) 1.3893 -DE/DX = 0.0 ! ! R11 R(5,10) 2.0207 -DE/DX = 0.0 ! ! R12 R(9,16) 1.0758 -DE/DX = 0.0 ! ! R13 R(10,11) 1.076 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R15 R(10,16) 1.3893 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.0742 -DE/DX = 0.0 ! ! R17 R(13,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,16) 1.3892 -DE/DX = 0.0 ! ! A1 A(3,2,4) 113.8206 -DE/DX = 0.0 ! ! A2 A(3,2,8) 119.0014 -DE/DX = 0.0 ! ! A3 A(3,2,13) 100.5706 -DE/DX = 0.0 ! ! A4 A(4,2,8) 118.8827 -DE/DX = 0.0 ! ! A5 A(4,2,13) 96.4457 -DE/DX = 0.0 ! ! A6 A(4,2,15) 82.2603 -DE/DX = 0.0 ! ! A7 A(8,2,13) 101.836 -DE/DX = 0.0 ! ! A8 A(8,2,15) 127.3103 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8144 -DE/DX = 0.0 ! ! A10 A(6,5,8) 118.8773 -DE/DX = 0.0 ! ! A11 A(6,5,10) 96.4484 -DE/DX = 0.0 ! ! A12 A(7,5,8) 119.0232 -DE/DX = 0.0 ! ! A13 A(7,5,10) 100.5504 -DE/DX = 0.0 ! ! A14 A(8,5,10) 101.8342 -DE/DX = 0.0 ! ! A15 A(1,8,2) 118.1849 -DE/DX = 0.0 ! ! A16 A(1,8,5) 118.1855 -DE/DX = 0.0 ! ! A17 A(2,8,5) 120.5143 -DE/DX = 0.0 ! ! A18 A(5,10,11) 100.5594 -DE/DX = 0.0 ! ! A19 A(5,10,12) 96.4278 -DE/DX = 0.0 ! ! A20 A(5,10,16) 101.8434 -DE/DX = 0.0 ! ! A21 A(11,10,12) 113.8237 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.011 -DE/DX = 0.0 ! ! A23 A(12,10,16) 118.8815 -DE/DX = 0.0 ! ! A24 A(2,13,14) 96.4155 -DE/DX = 0.0 ! ! A25 A(2,13,16) 101.8428 -DE/DX = 0.0 ! ! A26 A(14,13,15) 113.8328 -DE/DX = 0.0 ! ! A27 A(14,13,16) 118.8866 -DE/DX = 0.0 ! ! A28 A(15,13,16) 119.0006 -DE/DX = 0.0 ! ! A29 A(3,15,13) 68.8193 -DE/DX = 0.0 ! ! A30 A(9,16,10) 118.1922 -DE/DX = 0.0 ! ! A31 A(9,16,13) 118.1939 -DE/DX = 0.0 ! ! A32 A(10,16,13) 120.5013 -DE/DX = 0.0 ! ! D1 D(3,2,8,1) -18.0879 -DE/DX = 0.0 ! ! D2 D(3,2,8,5) -177.7792 -DE/DX = 0.0 ! ! D3 D(4,2,8,1) -164.5139 -DE/DX = 0.0 ! ! D4 D(4,2,8,5) 35.7948 -DE/DX = 0.0 ! ! D5 D(13,2,8,1) 91.2097 -DE/DX = 0.0 ! ! D6 D(13,2,8,5) -68.4815 -DE/DX = 0.0 ! ! D7 D(15,2,8,1) 92.3648 -DE/DX = 0.0 ! ! D8 D(15,2,8,5) -67.3265 -DE/DX = 0.0 ! ! D9 D(3,2,13,14) 56.5149 -DE/DX = 0.0 ! ! D10 D(3,2,13,16) 177.8655 -DE/DX = 0.0 ! ! D11 D(4,2,13,14) 172.2711 -DE/DX = 0.0 ! ! D12 D(4,2,13,16) -66.3783 -DE/DX = 0.0 ! ! D13 D(8,2,13,14) -66.3747 -DE/DX = 0.0 ! ! D14 D(8,2,13,16) 54.9758 -DE/DX = 0.0 ! ! D15 D(13,3,15,2) 47.1665 -DE/DX = 0.0 ! ! D16 D(6,5,8,1) 164.5164 -DE/DX = 0.0 ! ! D17 D(6,5,8,2) -35.7925 -DE/DX = 0.0 ! ! D18 D(7,5,8,1) 18.0738 -DE/DX = 0.0 ! ! D19 D(7,5,8,2) 177.7649 -DE/DX = 0.0 ! ! D20 D(10,5,8,1) -91.2071 -DE/DX = 0.0 ! ! D21 D(10,5,8,2) 68.484 -DE/DX = 0.0 ! ! D22 D(6,5,10,11) -56.528 -DE/DX = 0.0 ! ! D23 D(6,5,10,12) -172.2804 -DE/DX = 0.0 ! ! D24 D(6,5,10,16) 66.3705 -DE/DX = 0.0 ! ! D25 D(7,5,10,11) 59.2181 -DE/DX = 0.0 ! ! D26 D(7,5,10,12) -56.5343 -DE/DX = 0.0 ! ! D27 D(7,5,10,16) -177.8834 -DE/DX = 0.0 ! ! D28 D(8,5,10,11) -177.8768 -DE/DX = 0.0 ! ! D29 D(8,5,10,12) 66.3709 -DE/DX = 0.0 ! ! D30 D(8,5,10,16) -54.9782 -DE/DX = 0.0 ! ! D31 D(5,10,16,9) -91.2223 -DE/DX = 0.0 ! ! D32 D(5,10,16,13) 68.4796 -DE/DX = 0.0 ! ! D33 D(11,10,16,9) 18.0706 -DE/DX = 0.0 ! ! D34 D(11,10,16,13) 177.7725 -DE/DX = 0.0 ! ! D35 D(12,10,16,9) 164.5186 -DE/DX = 0.0 ! ! D36 D(12,10,16,13) -35.7795 -DE/DX = 0.0 ! ! D37 D(14,13,15,3) -80.1882 -DE/DX = 0.0 ! ! D38 D(16,13,15,3) 131.7427 -DE/DX = 0.0 ! ! D39 D(2,13,16,9) 91.2258 -DE/DX = 0.0 ! ! D40 D(2,13,16,10) -68.4758 -DE/DX = 0.0 ! ! D41 D(14,13,16,9) -164.5283 -DE/DX = 0.0 ! ! D42 D(14,13,16,10) 35.7701 -DE/DX = 0.0 ! ! D43 D(15,13,16,9) -18.0703 -DE/DX = 0.0 ! ! D44 D(15,13,16,10) -177.7718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RHF|3-21G|C6H10|PEW11|17-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|H,0.9279084753,-0.4392873447,1.1582202742|C,0.33 83431681,1.149411915,-0.1175575743|H,0.7766363839,1.9053324041,0.51032 3419|H,-0.4549756737,1.5124384196,-0.7443288842|C,-0.2331863668,-1.169 2152531,-0.4599911994|H,-1.0606205799,-0.9445061439,-1.1072138162|H,-0 .2305029462,-2.1808880133,-0.0935436015|C,0.2839733745,-0.1601610368,0 .3428095271|H,0.5745192134,0.2899464534,-3.1904719779|C,1.1637855268,- 1.2987540977,-1.91423579|H,0.7255098277,-2.0548874771,-2.5418821894|H, 1.9569373156,-1.6615769034,-1.2871077719|C,1.7352753758,1.0198246716,- 1.5719356837|H,2.5623377369,0.7951081843,-0.9242949573|H,1.7326347432, 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 16:55:54 2014.