Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9684. 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 13-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.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 C -0.00018 0.4503 0. H -0.00317 1.526 0. C -0.00018 -0.19877 1.22759 H -0.00064 0.34977 2.14869 H 0.00386 -1.27102 1.28725 C -0.00018 -0.19877 -1.22759 H -0.00064 0.34977 -2.14869 H 0.00386 -1.27102 -1.28725 C 1.7956 -2.23745 0.04136 H 1.88167 -3.30959 0.05772 C 1.71797 -1.61133 -1.19566 H 1.74499 -2.17345 -2.10813 H 1.63207 -0.54356 -1.27162 C 1.76576 -1.57003 1.25871 H 1.82864 -2.10118 2.18782 H 1.68219 -0.50026 1.30202 Add virtual bond connecting atoms C11 and H8 Dist= 3.31D+00. Add virtual bond connecting atoms H13 and C6 Dist= 3.15D+00. Add virtual bond connecting atoms H13 and H8 Dist= 3.37D+00. Add virtual bond connecting atoms C14 and H5 Dist= 3.38D+00. Add virtual bond connecting atoms H16 and C3 Dist= 3.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0721 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,16) 1.7108 calculate D2E/DX2 analytically ! ! R7 R(5,14) 1.7873 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0721 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.6688 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.75 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.7834 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0757 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0721 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0721 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.867 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.867 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2657 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.3576 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.0514 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 96.9401 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.5906 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 93.0504 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 79.5099 calculate D2E/DX2 analytically ! ! A10 A(3,5,14) 99.7796 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.3576 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.0514 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 96.8861 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.5906 calculate D2E/DX2 analytically ! ! A15 A(7,6,13) 94.7875 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 101.2412 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.867 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.867 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 124.2657 calculate D2E/DX2 analytically ! ! A20 A(8,11,9) 100.8983 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 94.7096 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.3576 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.0514 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.5906 calculate D2E/DX2 analytically ! ! A25 A(6,13,11) 106.3667 calculate D2E/DX2 analytically ! ! A26 A(5,14,9) 96.6373 calculate D2E/DX2 analytically ! ! A27 A(5,14,15) 97.2886 calculate D2E/DX2 analytically ! ! A28 A(5,14,16) 75.8764 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 121.3576 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 121.0514 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 117.5906 calculate D2E/DX2 analytically ! ! A32 A(3,16,14) 104.4966 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1509 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9283 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) -98.0225 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -179.9711 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.2515 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) 82.1573 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.1509 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9283 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 100.0574 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 179.9711 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -0.2515 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -80.1224 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 88.4029 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) -91.3826 calculate D2E/DX2 analytically ! ! D15 D(16,3,5,14) -3.4284 calculate D2E/DX2 analytically ! ! D16 D(1,3,16,14) -114.5773 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,14) 123.3192 calculate D2E/DX2 analytically ! ! D18 D(5,3,16,14) 5.8144 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,9) -114.8677 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,15) 122.2414 calculate D2E/DX2 analytically ! ! D21 D(3,5,14,16) 5.543 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) -86.184 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,11) 93.6016 calculate D2E/DX2 analytically ! ! D24 D(1,6,13,11) 112.7543 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,11) -124.8265 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,9) 112.2101 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,12) -124.5878 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,8) 102.279 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) -0.1509 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) -179.9283 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,8) -77.5412 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -179.9711 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) 0.2515 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,5) -102.5864 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 0.1509 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 179.9283 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,5) 77.2338 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) 179.9711 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) -0.2515 calculate D2E/DX2 analytically ! ! D40 D(9,11,13,6) -88.5347 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,6) 91.6798 calculate D2E/DX2 analytically ! ! D42 D(5,14,16,3) -3.5384 calculate D2E/DX2 analytically ! ! D43 D(9,14,16,3) 85.7526 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,3) -94.4619 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000181 0.450300 0.000000 2 1 0 -0.003166 1.526002 0.000000 3 6 0 -0.000181 -0.198775 1.227589 4 1 0 -0.000643 0.349768 2.148686 5 1 0 0.003857 -1.271019 1.287246 6 6 0 -0.000181 -0.198775 -1.227589 7 1 0 -0.000643 0.349768 -2.148686 8 1 0 0.003857 -1.271019 -1.287246 9 6 0 1.795597 -2.237453 0.041362 10 1 0 1.881670 -3.309586 0.057723 11 6 0 1.717969 -1.611327 -1.195656 12 1 0 1.744987 -2.173454 -2.108127 13 1 0 1.632070 -0.543557 -1.271624 14 6 0 1.765763 -1.570034 1.258710 15 1 0 1.828642 -2.101179 2.187823 16 1 0 1.682187 -0.500258 1.302016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.388623 2.117036 0.000000 4 H 2.151037 2.449568 1.072063 0.000000 5 H 2.149408 3.079022 1.073909 1.835497 0.000000 6 C 1.388623 2.117036 2.455179 3.420546 2.733884 7 H 2.151037 2.449568 3.420546 4.297372 3.799026 8 H 2.149408 3.079022 2.733884 3.799026 2.574492 9 C 3.232730 4.171433 2.964483 3.789592 2.386745 10 H 4.204930 5.190265 3.819305 4.615853 3.032105 11 C 2.938016 3.772894 3.289295 4.240772 3.036246 12 H 3.791291 4.602848 4.251114 5.247316 3.921030 13 H 2.295435 2.928157 3.004860 3.893880 3.118989 14 C 2.963892 3.781389 2.236041 2.756427 1.787326 15 H 3.826383 4.615033 2.808164 3.058587 2.197736 16 H 2.330058 2.939625 1.710787 2.066715 1.846911 6 7 8 9 10 6 C 0.000000 7 H 1.072063 0.000000 8 H 1.073909 1.835497 0.000000 9 C 2.998543 3.836209 2.430951 0.000000 10 H 3.856233 4.669284 3.080727 1.075707 0.000000 11 C 2.224491 2.776290 1.749964 1.388623 2.117036 12 H 2.778545 3.068472 2.125974 2.151037 2.449568 13 H 1.668849 2.057431 1.783401 2.149408 3.079022 14 C 3.343740 4.291408 3.110565 1.388623 2.117036 15 H 4.316107 5.306481 4.011871 2.151037 2.449568 16 H 3.052893 3.932151 3.180431 2.149408 3.079022 11 12 13 14 15 11 C 0.000000 12 H 1.072063 0.000000 13 H 1.073909 1.835497 0.000000 14 C 2.455179 3.420546 2.733884 0.000000 15 H 3.420546 4.297372 3.799026 1.072063 0.000000 16 H 2.733884 3.799026 2.574492 1.073909 1.835497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597563 -0.069042 -0.157652 2 1 0 2.435996 -0.123132 -0.829403 3 6 0 1.028345 -1.262203 0.267354 4 1 0 1.406881 -2.209488 -0.062315 5 1 0 0.188811 -1.267832 0.937004 6 6 0 1.157223 1.189319 0.230811 7 1 0 1.632460 2.081483 -0.126277 8 1 0 0.323952 1.302826 0.898686 9 6 0 -1.619816 0.062932 0.128000 10 1 0 -2.508383 0.102277 0.733018 11 6 0 -1.019320 1.265006 -0.222281 12 1 0 -1.425508 2.204926 0.095336 13 1 0 -0.131127 1.285401 -0.825588 14 6 0 -1.145983 -1.186759 -0.248865 15 1 0 -1.647211 -2.086471 0.048805 16 1 0 -0.263946 -1.285511 -0.853464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8049993 3.3956616 2.1166066 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 227.1080426839 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= 9.58D-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=4724176. 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) = -231.460849085 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0004 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=4700379. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-02 1.48D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-03 3.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-05 3.25D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-07 2.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-09 1.18D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-11 1.02D-06. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-13 8.48D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-16 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 304 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 -- -11.17994 -11.17766 -11.17151 -11.17118 -11.17057 Alpha occ. eigenvalues -- -11.17041 -1.11151 -1.04596 -0.98452 -0.87976 Alpha occ. eigenvalues -- -0.81064 -0.72522 -0.67303 -0.65126 -0.62676 Alpha occ. eigenvalues -- -0.59386 -0.55680 -0.53758 -0.53406 -0.52349 Alpha occ. eigenvalues -- -0.42249 -0.33281 -0.23216 Alpha virt. eigenvalues -- 0.08302 0.17706 0.27561 0.28302 0.30371 Alpha virt. eigenvalues -- 0.33418 0.33658 0.35144 0.35308 0.38220 Alpha virt. eigenvalues -- 0.38535 0.39792 0.39861 0.50346 0.54355 Alpha virt. eigenvalues -- 0.55915 0.62764 0.81514 0.90525 0.91558 Alpha virt. eigenvalues -- 0.93667 0.99701 1.02785 1.05207 1.05564 Alpha virt. eigenvalues -- 1.06528 1.07365 1.14338 1.17196 1.19265 Alpha virt. eigenvalues -- 1.21776 1.23662 1.28495 1.31103 1.33944 Alpha virt. eigenvalues -- 1.34028 1.35357 1.39396 1.42125 1.43413 Alpha virt. eigenvalues -- 1.46368 1.59393 1.62264 1.66290 1.68739 Alpha virt. eigenvalues -- 1.80443 1.85584 1.97206 2.09009 2.10812 Alpha virt. eigenvalues -- 2.26691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.285466 0.408112 0.419886 -0.045168 -0.045893 0.419492 2 H 0.408112 0.438989 -0.037752 -0.001419 0.001600 -0.038040 3 C 0.419886 -0.037752 5.524953 0.389272 0.399799 -0.100562 4 H -0.045168 -0.001419 0.389272 0.441644 -0.016870 0.002237 5 H -0.045893 0.001600 0.399799 -0.016870 0.426845 0.002154 6 C 0.419492 -0.038040 -0.100562 0.002237 0.002154 5.544889 7 H -0.044802 -0.001379 0.002194 -0.000034 -0.000007 0.388125 8 H -0.045055 0.001606 0.002405 -0.000011 0.001289 0.398530 9 C 0.003676 -0.000088 -0.026006 0.000778 -0.013846 -0.023657 10 H -0.000120 0.000000 -0.000089 -0.000003 -0.000194 -0.000106 11 C -0.032109 -0.000073 -0.005412 0.000046 -0.000001 -0.010724 12 H 0.000856 -0.000003 0.000049 0.000000 -0.000001 -0.002896 13 H -0.020200 -0.000248 -0.000013 -0.000008 0.000003 -0.041975 14 C -0.028823 -0.000073 -0.006250 -0.003841 -0.032043 -0.004415 15 H 0.000729 -0.000002 -0.001938 -0.000007 0.000312 0.000042 16 H -0.018478 -0.000202 -0.037837 -0.000745 -0.023553 0.000063 7 8 9 10 11 12 1 C -0.044802 -0.045055 0.003676 -0.000120 -0.032109 0.000856 2 H -0.001379 0.001606 -0.000088 0.000000 -0.000073 -0.000003 3 C 0.002194 0.002405 -0.026006 -0.000089 -0.005412 0.000049 4 H -0.000034 -0.000011 0.000778 -0.000003 0.000046 0.000000 5 H -0.000007 0.001289 -0.013846 -0.000194 -0.000001 -0.000001 6 C 0.388125 0.398530 -0.023657 -0.000106 -0.010724 -0.002896 7 H 0.438350 -0.016641 0.000696 -0.000002 -0.003430 0.000005 8 H -0.016641 0.429711 -0.011944 -0.000233 -0.035509 0.000232 9 C 0.000696 -0.011944 5.258200 0.407453 0.422294 -0.044548 10 H -0.000002 -0.000233 0.407453 0.441410 -0.038174 -0.001522 11 C -0.003430 -0.035509 0.422294 -0.038174 5.531373 0.388740 12 H 0.000005 0.000232 -0.044548 -0.001522 0.388740 0.445117 13 H -0.000402 -0.029802 -0.046462 0.001650 0.400769 -0.017705 14 C 0.000027 -0.000120 0.420777 -0.037981 -0.098411 0.002194 15 H 0.000000 -0.000002 -0.045232 -0.001573 0.002233 -0.000033 16 H -0.000004 -0.000018 -0.046930 0.001635 0.002298 -0.000014 13 14 15 16 1 C -0.020200 -0.028823 0.000729 -0.018478 2 H -0.000248 -0.000073 -0.000002 -0.000202 3 C -0.000013 -0.006250 -0.001938 -0.037837 4 H -0.000008 -0.003841 -0.000007 -0.000745 5 H 0.000003 -0.032043 0.000312 -0.023553 6 C -0.041975 -0.004415 0.000042 0.000063 7 H -0.000402 0.000027 0.000000 -0.000004 8 H -0.029802 -0.000120 -0.000002 -0.000018 9 C -0.046462 0.420777 -0.045232 -0.046930 10 H 0.001650 -0.037981 -0.001573 0.001635 11 C 0.400769 -0.098411 0.002233 0.002298 12 H -0.017705 0.002194 -0.000033 -0.000014 13 H 0.438691 0.002398 -0.000016 0.001323 14 C 0.002398 5.511108 0.389339 0.401376 15 H -0.000016 0.389339 0.445998 -0.017878 16 H 0.001323 0.401376 -0.017878 0.434977 Mulliken charges: 1 1 C -0.257570 2 H 0.228969 3 C -0.522698 4 H 0.234129 5 H 0.300406 6 C -0.533158 7 H 0.237305 8 H 0.305560 9 C -0.255163 10 H 0.227849 11 C -0.523910 12 H 0.229531 13 H 0.311998 14 C -0.515264 15 H 0.228030 16 H 0.303987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028601 3 C 0.011837 6 C 0.009707 9 C -0.027315 11 C 0.017618 14 C 0.016753 APT charges: 1 1 C -0.597838 2 H 0.584302 3 C -0.890358 4 H 0.589786 5 H 0.299274 6 C -0.897825 7 H 0.600460 8 H 0.300203 9 C -0.595792 10 H 0.592609 11 C -0.886153 12 H 0.594379 13 H 0.302148 14 C -0.890490 15 H 0.600185 16 H 0.295111 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013536 3 C -0.001298 6 C 0.002837 9 C -0.003183 11 C 0.010374 14 C 0.004806 Electronic spatial extent (au): = 619.0634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1022 Y= 0.0214 Z= 0.0917 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1304 YY= -34.6345 ZZ= -43.0267 XY= 0.3690 XZ= -6.0742 YZ= 0.3017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5332 YY= 4.9627 ZZ= -3.4295 XY= 0.3690 XZ= -6.0742 YZ= 0.3017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4935 YYY= 0.0303 ZZZ= 0.3601 XYY= 0.5589 XXY= -0.0005 XXZ= -0.3760 XZZ= 0.5937 YZZ= -0.0301 YYZ= 0.0722 XYZ= -0.1536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.5144 YYYY= -306.5827 ZZZZ= -73.9542 XXXY= 1.9584 XXXZ= -31.5652 YYYX= 0.8238 YYYZ= 1.4471 ZZZX= -10.0055 ZZZY= 0.4882 XXYY= -121.4845 XXZZ= -94.2511 YYZZ= -73.8849 XXYZ= 0.3849 YYXZ= -10.2445 ZZXY= 0.0897 N-N= 2.271080426839D+02 E-N=-9.919415896695D+02 KE= 2.313702054299D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.005 0.612 83.709 -0.874 0.247 32.375 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018470769 -0.006487572 0.000436916 2 1 0.003731714 -0.000575845 -0.000141397 3 6 -0.030336769 -0.000568137 -0.015254633 4 1 0.002690048 -0.000500864 0.000371023 5 1 -0.045489560 0.007871691 0.003452087 6 6 -0.034558209 0.002695315 0.017749889 7 1 0.004696911 -0.000817831 -0.000711363 8 1 -0.049221940 0.006531074 -0.003057001 9 6 0.008550421 0.010762667 -0.001476359 10 1 -0.003969736 0.000093486 -0.000074630 11 6 0.036721654 -0.004984484 0.013475643 12 1 -0.005177556 0.000468727 -0.000764085 13 1 0.055168370 -0.006875735 -0.004802871 14 6 0.030890925 -0.000830398 -0.013630975 15 1 -0.005814440 0.000235188 0.000786429 16 1 0.050588935 -0.007017282 0.003641327 ------------------------------------------------------------------- Cartesian Forces: Max 0.055168370 RMS 0.018493687 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041992434 RMS 0.008673175 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 --- -0.04055 0.00702 0.01196 0.01283 0.01336 Eigenvalues --- 0.01439 0.01603 0.01775 0.02310 0.02399 Eigenvalues --- 0.02651 0.02773 0.02892 0.03069 0.03551 Eigenvalues --- 0.04004 0.04414 0.05239 0.06877 0.07086 Eigenvalues --- 0.08053 0.08727 0.09389 0.10211 0.14948 Eigenvalues --- 0.15043 0.15174 0.17804 0.29618 0.30292 Eigenvalues --- 0.32224 0.34523 0.37866 0.38705 0.39061 Eigenvalues --- 0.40309 0.40378 0.40418 0.40462 0.45248 Eigenvalues --- 0.46793 0.54534 Eigenvectors required to have negative eigenvalues: R12 A9 A32 A28 A10 1 0.23596 -0.22767 0.22595 -0.21831 0.21536 A25 A16 R10 R11 D22 1 -0.21276 -0.20494 -0.20158 -0.18794 -0.15661 RFO step: Lambda0=6.899601531D-04 Lambda=-5.97764921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02135526 RMS(Int)= 0.00020858 Iteration 2 RMS(Cart)= 0.00021010 RMS(Int)= 0.00005992 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03279 -0.00059 0.00000 0.00001 0.00001 2.03280 R2 2.62412 -0.01160 0.00000 -0.01651 -0.01654 2.60758 R3 2.62412 -0.01178 0.00000 -0.00259 -0.00259 2.62153 R4 2.02591 0.00006 0.00000 0.00046 0.00046 2.02637 R5 2.02939 -0.00675 0.00000 -0.01068 -0.01075 2.01865 R6 3.23292 0.04199 0.00000 0.15333 0.15329 3.38621 R7 3.37756 0.03742 0.00000 0.13949 0.13951 3.51706 R8 2.02591 0.00019 0.00000 0.00028 0.00028 2.02618 R9 2.02939 -0.00938 0.00000 -0.01353 -0.01362 2.01577 R10 3.15367 0.03691 0.00000 0.11168 0.11164 3.26531 R11 3.30695 0.03110 0.00000 0.09658 0.09646 3.40342 R12 3.37014 0.02240 0.00000 0.13799 0.13820 3.50834 R13 2.03279 -0.00041 0.00000 0.00014 0.00014 2.03293 R14 2.62412 -0.01265 0.00000 -0.00268 -0.00265 2.62147 R15 2.62412 -0.00977 0.00000 -0.01521 -0.01521 2.60890 R16 2.02591 0.00027 0.00000 0.00025 0.00025 2.02616 R17 2.02939 -0.00832 0.00000 -0.01315 -0.01311 2.01629 R18 2.02591 0.00022 0.00000 0.00064 0.00064 2.02654 R19 2.02939 -0.00487 0.00000 -0.01090 -0.01085 2.01854 A1 2.05717 0.00137 0.00000 0.00350 0.00350 2.06066 A2 2.05717 0.00108 0.00000 -0.00141 -0.00142 2.05575 A3 2.16885 -0.00244 0.00000 -0.00206 -0.00211 2.16673 A4 2.11809 -0.00039 0.00000 0.00039 0.00039 2.11848 A5 2.11275 0.00168 0.00000 0.00108 0.00109 2.11383 A6 1.69192 -0.00034 0.00000 -0.00739 -0.00741 1.68452 A7 2.05234 -0.00128 0.00000 -0.00147 -0.00147 2.05087 A8 1.62404 -0.00225 0.00000 -0.00640 -0.00637 1.61767 A9 1.38771 0.00423 0.00000 0.01682 0.01678 1.40449 A10 1.74148 -0.00304 0.00000 -0.01493 -0.01503 1.72646 A11 2.11809 0.00031 0.00000 -0.00033 -0.00037 2.11772 A12 2.11275 0.00191 0.00000 0.00521 0.00517 2.11792 A13 1.69098 0.00371 0.00000 0.00460 0.00472 1.69570 A14 2.05234 -0.00222 0.00000 -0.00484 -0.00483 2.04752 A15 1.65435 -0.00300 0.00000 -0.02266 -0.02265 1.63171 A16 1.76699 0.00269 0.00000 -0.02571 -0.02567 1.74132 A17 2.05717 -0.00025 0.00000 -0.00279 -0.00282 2.05435 A18 2.05717 0.00005 0.00000 0.00180 0.00178 2.05894 A19 2.16885 0.00019 0.00000 0.00096 0.00098 2.16982 A20 1.76101 -0.00126 0.00000 -0.00791 -0.00789 1.75312 A21 1.65299 -0.00215 0.00000 -0.02047 -0.02053 1.63246 A22 2.11809 0.00141 0.00000 -0.00002 -0.00014 2.11795 A23 2.11275 0.00047 0.00000 0.00467 0.00480 2.11754 A24 2.05234 -0.00187 0.00000 -0.00467 -0.00468 2.04766 A25 1.85645 -0.00089 0.00000 -0.03672 -0.03646 1.81999 A26 1.68664 -0.00117 0.00000 -0.00777 -0.00785 1.67879 A27 1.69801 -0.00427 0.00000 -0.01289 -0.01292 1.68509 A28 1.32429 0.00539 0.00000 0.02155 0.02163 1.34592 A29 2.11809 -0.00023 0.00000 -0.00098 -0.00102 2.11707 A30 2.11275 0.00196 0.00000 0.00280 0.00280 2.11555 A31 2.05234 -0.00173 0.00000 -0.00181 -0.00178 2.05056 A32 1.82381 -0.00663 0.00000 -0.02394 -0.02387 1.79994 D1 -0.00263 0.00042 0.00000 0.00019 0.00021 -0.00243 D2 -3.14034 -0.00141 0.00000 -0.00293 -0.00289 3.13996 D3 -1.71082 0.00339 0.00000 0.01239 0.01237 -1.69845 D4 -3.14109 -0.00300 0.00000 -0.01277 -0.01276 3.12934 D5 0.00439 -0.00482 0.00000 -0.01589 -0.01585 -0.01146 D6 1.43392 -0.00003 0.00000 -0.00057 -0.00060 1.43332 D7 0.00263 -0.00065 0.00000 -0.00337 -0.00338 -0.00075 D8 3.14034 -0.00186 0.00000 0.00870 0.00867 -3.13418 D9 1.74633 -0.00179 0.00000 -0.02754 -0.02746 1.71888 D10 3.14109 0.00276 0.00000 0.00959 0.00956 -3.13254 D11 -0.00439 0.00155 0.00000 0.02166 0.02161 0.01722 D12 -1.39840 0.00163 0.00000 -0.01457 -0.01452 -1.41292 D13 1.54292 0.00194 0.00000 0.00010 0.00012 1.54304 D14 -1.59493 0.00018 0.00000 -0.00292 -0.00286 -1.59779 D15 -0.05984 0.00010 0.00000 -0.00105 -0.00101 -0.06084 D16 -1.99975 -0.00082 0.00000 0.00345 0.00354 -1.99621 D17 2.15233 0.00002 0.00000 0.00521 0.00521 2.15754 D18 0.10148 0.00107 0.00000 0.00616 0.00620 0.10768 D19 -2.00482 -0.00094 0.00000 0.00225 0.00233 -2.00249 D20 2.13352 0.00051 0.00000 0.00788 0.00781 2.14133 D21 0.09674 0.00127 0.00000 0.00659 0.00664 0.10338 D22 -1.50419 -0.00230 0.00000 -0.02089 -0.02091 -1.52510 D23 1.63366 -0.00346 0.00000 -0.00925 -0.00931 1.62434 D24 1.96793 -0.00133 0.00000 -0.00021 -0.00019 1.96775 D25 -2.17863 -0.00094 0.00000 -0.00418 -0.00413 -2.18276 D26 1.95844 -0.00202 0.00000 0.00268 0.00251 1.96095 D27 -2.17447 -0.00145 0.00000 -0.00493 -0.00485 -2.17931 D28 1.78511 -0.00180 0.00000 -0.02726 -0.02725 1.75785 D29 -0.00263 0.00119 0.00000 0.00292 0.00291 0.00028 D30 -3.14034 -0.00261 0.00000 0.00735 0.00736 -3.13298 D31 -1.35335 0.00103 0.00000 -0.01764 -0.01766 -1.37101 D32 -3.14109 0.00402 0.00000 0.01254 0.01250 -3.12858 D33 0.00439 0.00021 0.00000 0.01697 0.01695 0.02134 D34 -1.79047 0.00512 0.00000 0.01943 0.01945 -1.77102 D35 0.00263 -0.00081 0.00000 -0.00134 -0.00133 0.00131 D36 3.14034 -0.00044 0.00000 -0.00109 -0.00112 3.13922 D37 1.34798 0.00229 0.00000 0.00980 0.00983 1.35781 D38 3.14109 -0.00364 0.00000 -0.01097 -0.01095 3.13014 D39 -0.00439 -0.00327 0.00000 -0.01072 -0.01074 -0.01513 D40 -1.54522 0.00210 0.00000 -0.00895 -0.00898 -1.55420 D41 1.60011 -0.00158 0.00000 -0.00470 -0.00471 1.59540 D42 -0.06176 0.00027 0.00000 -0.00072 -0.00069 -0.06245 D43 1.49667 0.00162 0.00000 0.00231 0.00237 1.49903 D44 -1.64867 0.00199 0.00000 0.00254 0.00257 -1.64610 Item Value Threshold Converged? Maximum Force 0.041992 0.000450 NO RMS Force 0.008673 0.000300 NO Maximum Displacement 0.099853 0.001800 NO RMS Displacement 0.021372 0.001200 NO Predicted change in Energy=-2.181221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017724 0.450517 0.003496 2 1 0 -0.005105 1.526141 -0.001760 3 6 0 -0.027120 -0.192702 1.224243 4 1 0 -0.019854 0.356836 2.145001 5 1 0 -0.041212 -1.259031 1.286220 6 6 0 -0.012234 -0.202271 -1.220560 7 1 0 0.003340 0.343347 -2.143431 8 1 0 -0.030773 -1.267056 -1.281711 9 6 0 1.808316 -2.236292 0.042047 10 1 0 1.869810 -3.310238 0.054793 11 6 0 1.735244 -1.609073 -1.193119 12 1 0 1.739398 -2.171940 -2.105681 13 1 0 1.680225 -0.546542 -1.273332 14 6 0 1.792761 -1.574224 1.253411 15 1 0 1.841504 -2.109378 2.181461 16 1 0 1.735026 -0.508688 1.301153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075710 0.000000 3 C 1.379871 2.111395 0.000000 4 H 2.143555 2.444602 1.072306 0.000000 5 H 2.137402 3.068775 1.068222 1.830024 0.000000 6 C 1.387254 2.114930 2.444867 3.411695 2.720575 7 H 2.149703 2.446595 3.410206 4.288517 3.785777 8 H 2.145224 3.072602 2.726546 3.792031 2.567965 9 C 3.248824 4.176879 2.990430 3.806434 2.433878 10 H 4.208171 5.187395 3.832100 4.624633 3.062004 11 C 2.957482 3.778587 3.309936 4.253025 3.070090 12 H 3.796497 4.598432 4.257506 5.249569 3.938142 13 H 2.346795 2.958588 3.045999 3.923183 3.165800 14 C 2.989937 3.797373 2.285043 2.794548 1.861150 15 H 3.841006 4.625302 2.842827 3.090015 2.251481 16 H 2.382462 2.977612 1.791904 2.130920 1.928279 6 7 8 9 10 6 C 0.000000 7 H 1.072209 0.000000 8 H 1.066701 1.826780 0.000000 9 C 3.007628 3.832596 2.464549 0.000000 10 H 3.850724 4.654523 3.094035 1.075781 0.000000 11 C 2.243553 2.777504 1.801011 1.387220 2.114085 12 H 2.780513 3.056467 2.152033 2.149796 2.445481 13 H 1.727925 2.088281 1.856536 2.145201 3.072113 14 C 3.355711 4.291579 3.137909 1.380572 2.111011 15 H 4.318235 5.300887 4.025977 2.143432 2.442455 16 H 3.083155 3.948400 3.219372 2.139003 3.069245 11 12 13 14 15 11 C 0.000000 12 H 1.072196 0.000000 13 H 1.066974 1.827081 0.000000 14 C 2.447455 3.412273 2.730060 0.000000 15 H 3.413120 4.288814 3.795269 1.072400 0.000000 16 H 2.726214 3.791166 2.575346 1.068166 1.829887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607300 -0.057066 -0.162222 2 1 0 2.428770 -0.097095 -0.855573 3 6 0 1.064968 -1.249514 0.271354 4 1 0 1.444497 -2.192448 -0.070221 5 1 0 0.249165 -1.266565 0.960753 6 6 0 1.153084 1.193427 0.230755 7 1 0 1.603454 2.092532 -0.141280 8 1 0 0.346581 1.299241 0.920833 9 6 0 -1.626109 0.047589 0.136065 10 1 0 -2.493701 0.081264 0.771245 11 6 0 -1.043092 1.253783 -0.223887 12 1 0 -1.440504 2.189277 0.117461 13 1 0 -0.185517 1.288093 -0.857782 14 6 0 -1.157798 -1.190782 -0.255221 15 1 0 -1.641193 -2.094461 0.060586 16 1 0 -0.301675 -1.284466 -0.887088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8133139 3.3334912 2.1013094 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 226.4637274211 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= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000357 -0.002978 -0.004628 Ang= -0.63 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=4724145. 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) = -231.482730507 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015321651 -0.003791974 -0.000283966 2 1 0.003292593 -0.000403591 -0.000069582 3 6 -0.023300332 -0.000895782 -0.010135640 4 1 0.002083372 -0.000384361 0.000259913 5 1 -0.038588974 0.004598640 0.003160400 6 6 -0.026625105 0.001738158 0.012582936 7 1 0.003872554 -0.000563484 -0.000435715 8 1 -0.044384819 0.001827262 -0.002614172 9 6 0.007836839 0.006718378 -0.001394930 10 1 -0.003531479 0.000044058 -0.000001769 11 6 0.028233283 -0.003123622 0.009336518 12 1 -0.004224503 0.000298402 -0.000435518 13 1 0.048968399 -0.002138044 -0.004182741 14 6 0.023657578 0.000017030 -0.009397146 15 1 -0.004581171 0.000209507 0.000519409 16 1 0.042613415 -0.004150577 0.003092003 ------------------------------------------------------------------- Cartesian Forces: Max 0.048968399 RMS 0.015317807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034115713 RMS 0.007011850 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 --- -0.04036 0.00702 0.01170 0.01229 0.01335 Eigenvalues --- 0.01428 0.01602 0.01773 0.02297 0.02393 Eigenvalues --- 0.02650 0.02750 0.02887 0.03064 0.03546 Eigenvalues --- 0.03997 0.04410 0.05236 0.06789 0.07061 Eigenvalues --- 0.08051 0.08716 0.09379 0.10209 0.14947 Eigenvalues --- 0.15036 0.15173 0.17801 0.29597 0.30275 Eigenvalues --- 0.32211 0.34522 0.37801 0.38704 0.39061 Eigenvalues --- 0.40309 0.40378 0.40417 0.40462 0.45247 Eigenvalues --- 0.46792 0.54524 Eigenvectors required to have negative eigenvalues: A9 A32 R12 A28 A10 1 0.22807 -0.22621 -0.22606 0.21951 -0.21663 A25 A16 R10 R11 D22 1 0.21032 0.20387 0.20236 0.18961 0.15650 RFO step: Lambda0=4.147630742D-04 Lambda=-4.86234889D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02078564 RMS(Int)= 0.00023773 Iteration 2 RMS(Cart)= 0.00028632 RMS(Int)= 0.00005898 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 -0.00036 0.00000 0.00013 0.00013 2.03293 R2 2.60758 -0.00696 0.00000 -0.01079 -0.01081 2.59677 R3 2.62153 -0.00766 0.00000 -0.00143 -0.00143 2.62010 R4 2.02637 0.00004 0.00000 0.00026 0.00026 2.02663 R5 2.01865 -0.00423 0.00000 -0.00775 -0.00781 2.01083 R6 3.38621 0.03412 0.00000 0.14324 0.14321 3.52942 R7 3.51706 0.03055 0.00000 0.13035 0.13035 3.64742 R8 2.02618 0.00014 0.00000 0.00020 0.00020 2.02638 R9 2.01577 -0.00612 0.00000 -0.01026 -0.01034 2.00544 R10 3.26531 0.02960 0.00000 0.10827 0.10829 3.37359 R11 3.40342 0.02509 0.00000 0.09354 0.09348 3.49690 R12 3.50834 0.02137 0.00000 0.15209 0.15218 3.66052 R13 2.03293 -0.00025 0.00000 0.00017 0.00017 2.03310 R14 2.62147 -0.00819 0.00000 -0.00137 -0.00135 2.62011 R15 2.60890 -0.00587 0.00000 -0.01025 -0.01025 2.59866 R16 2.02616 0.00020 0.00000 0.00018 0.00018 2.02634 R17 2.01629 -0.00546 0.00000 -0.01039 -0.01033 2.00596 R18 2.02654 0.00014 0.00000 0.00037 0.00037 2.02691 R19 2.01854 -0.00297 0.00000 -0.00814 -0.00808 2.01046 A1 2.06066 0.00088 0.00000 0.00205 0.00204 2.06271 A2 2.05575 0.00068 0.00000 -0.00137 -0.00137 2.05438 A3 2.16673 -0.00158 0.00000 -0.00078 -0.00085 2.16588 A4 2.11848 -0.00024 0.00000 0.00006 0.00003 2.11852 A5 2.11383 0.00117 0.00000 0.00106 0.00107 2.11490 A6 1.68452 -0.00072 0.00000 -0.01008 -0.01008 1.67443 A7 2.05087 -0.00093 0.00000 -0.00111 -0.00113 2.04974 A8 1.61767 -0.00199 0.00000 -0.00827 -0.00825 1.60942 A9 1.40449 0.00433 0.00000 0.02681 0.02676 1.43124 A10 1.72646 -0.00352 0.00000 -0.02499 -0.02510 1.70135 A11 2.11772 0.00024 0.00000 -0.00109 -0.00115 2.11657 A12 2.11792 0.00134 0.00000 0.00458 0.00451 2.12242 A13 1.69570 0.00255 0.00000 0.00146 0.00155 1.69724 A14 2.04752 -0.00158 0.00000 -0.00360 -0.00358 2.04394 A15 1.63171 -0.00279 0.00000 -0.02328 -0.02330 1.60841 A16 1.74132 0.00079 0.00000 -0.03378 -0.03382 1.70750 A17 2.05435 -0.00023 0.00000 -0.00216 -0.00217 2.05218 A18 2.05894 -0.00006 0.00000 0.00101 0.00100 2.05994 A19 2.16982 0.00026 0.00000 0.00105 0.00103 2.17085 A20 1.75312 -0.00122 0.00000 -0.00962 -0.00964 1.74348 A21 1.63246 -0.00220 0.00000 -0.02140 -0.02149 1.61097 A22 2.11795 0.00091 0.00000 -0.00124 -0.00137 2.11658 A23 2.11754 0.00046 0.00000 0.00470 0.00480 2.12234 A24 2.04766 -0.00135 0.00000 -0.00353 -0.00355 2.04411 A25 1.81999 -0.00196 0.00000 -0.04431 -0.04409 1.77590 A26 1.67879 -0.00124 0.00000 -0.00955 -0.00962 1.66917 A27 1.68509 -0.00372 0.00000 -0.01523 -0.01527 1.66982 A28 1.34592 0.00536 0.00000 0.03134 0.03141 1.37733 A29 2.11707 -0.00019 0.00000 -0.00096 -0.00103 2.11604 A30 2.11555 0.00146 0.00000 0.00255 0.00254 2.11808 A31 2.05056 -0.00127 0.00000 -0.00161 -0.00155 2.04902 A32 1.79994 -0.00622 0.00000 -0.03365 -0.03356 1.76638 D1 -0.00243 0.00039 0.00000 0.00207 0.00209 -0.00034 D2 3.13996 -0.00144 0.00000 -0.00717 -0.00714 3.13282 D3 -1.69845 0.00325 0.00000 0.01821 0.01818 -1.68027 D4 3.12934 -0.00242 0.00000 -0.01093 -0.01091 3.11843 D5 -0.01146 -0.00424 0.00000 -0.02017 -0.02013 -0.03160 D6 1.43332 0.00044 0.00000 0.00521 0.00519 1.43850 D7 -0.00075 -0.00054 0.00000 -0.00417 -0.00418 -0.00493 D8 -3.13418 -0.00100 0.00000 0.01234 0.01233 -3.12185 D9 1.71888 -0.00220 0.00000 -0.03121 -0.03116 1.68772 D10 -3.13254 0.00225 0.00000 0.00878 0.00874 -3.12380 D11 0.01722 0.00180 0.00000 0.02529 0.02525 0.04247 D12 -1.41292 0.00059 0.00000 -0.01826 -0.01824 -1.43115 D13 1.54304 0.00164 0.00000 0.00301 0.00306 1.54610 D14 -1.59779 -0.00012 0.00000 -0.00588 -0.00582 -1.60361 D15 -0.06084 0.00006 0.00000 -0.00101 -0.00098 -0.06182 D16 -1.99621 -0.00053 0.00000 0.00255 0.00267 -1.99354 D17 2.15754 0.00013 0.00000 0.00512 0.00510 2.16264 D18 0.10768 0.00089 0.00000 0.00581 0.00585 0.11354 D19 -2.00249 -0.00065 0.00000 0.00200 0.00210 -2.00040 D20 2.14133 0.00055 0.00000 0.00803 0.00791 2.14924 D21 0.10338 0.00104 0.00000 0.00625 0.00629 0.10967 D22 -1.52510 -0.00216 0.00000 -0.02150 -0.02155 -1.54665 D23 1.62434 -0.00260 0.00000 -0.00564 -0.00570 1.61864 D24 1.96775 -0.00108 0.00000 -0.00035 -0.00037 1.96738 D25 -2.18276 -0.00097 0.00000 -0.00560 -0.00552 -2.18828 D26 1.96095 -0.00146 0.00000 0.00260 0.00238 1.96333 D27 -2.17931 -0.00133 0.00000 -0.00607 -0.00599 -2.18530 D28 1.75785 -0.00230 0.00000 -0.03153 -0.03155 1.72630 D29 0.00028 0.00089 0.00000 0.00102 0.00099 0.00127 D30 -3.13298 -0.00149 0.00000 0.01141 0.01144 -3.12154 D31 -1.37101 -0.00003 0.00000 -0.02167 -0.02172 -1.39273 D32 -3.12858 0.00315 0.00000 0.01088 0.01082 -3.11776 D33 0.02134 0.00077 0.00000 0.02127 0.02127 0.04261 D34 -1.77102 0.00474 0.00000 0.02529 0.02530 -1.74572 D35 0.00131 -0.00054 0.00000 0.00073 0.00075 0.00206 D36 3.13922 -0.00077 0.00000 -0.00563 -0.00567 3.13355 D37 1.35781 0.00247 0.00000 0.01538 0.01540 1.37322 D38 3.13014 -0.00281 0.00000 -0.00918 -0.00915 3.12099 D39 -0.01513 -0.00304 0.00000 -0.01554 -0.01557 -0.03070 D40 -1.55420 0.00114 0.00000 -0.01131 -0.01138 -1.56558 D41 1.59540 -0.00116 0.00000 -0.00133 -0.00136 1.59405 D42 -0.06245 0.00019 0.00000 -0.00063 -0.00062 -0.06307 D43 1.49903 0.00162 0.00000 0.00643 0.00651 1.50554 D44 -1.64610 0.00141 0.00000 0.00030 0.00032 -1.64578 Item Value Threshold Converged? Maximum Force 0.034116 0.000450 NO RMS Force 0.007012 0.000300 NO Maximum Displacement 0.100860 0.001800 NO RMS Displacement 0.020817 0.001200 NO Predicted change in Energy=-1.795799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031323 0.446844 0.006175 2 1 0 -0.001635 1.522173 -0.003159 3 6 0 -0.049945 -0.191379 1.222980 4 1 0 -0.035187 0.359658 2.142914 5 1 0 -0.087290 -1.252838 1.287721 6 6 0 -0.022202 -0.208936 -1.215398 7 1 0 0.008677 0.335056 -2.138964 8 1 0 -0.067667 -1.267295 -1.278827 9 6 0 1.817330 -2.231887 0.042046 10 1 0 1.853255 -3.307112 0.052205 11 6 0 1.749950 -1.603451 -1.192020 12 1 0 1.733001 -2.167599 -2.103756 13 1 0 1.729915 -0.545551 -1.277144 14 6 0 1.815550 -1.574007 1.249618 15 1 0 1.850773 -2.112553 2.176541 16 1 0 1.788399 -0.511719 1.301296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.374151 2.107608 0.000000 4 H 2.138521 2.440942 1.072445 0.000000 5 H 2.129417 3.061764 1.064088 1.825983 0.000000 6 C 1.386496 2.113454 2.438599 3.406131 2.712853 7 H 2.148422 2.443566 3.403416 4.282174 3.777935 8 H 2.142621 3.068032 2.723408 3.788977 2.566665 9 C 3.254905 4.171768 3.007490 3.815963 2.477463 10 H 4.200707 5.173555 3.834146 4.624119 3.084194 11 C 2.968554 3.775045 3.326529 4.261724 3.106042 12 H 3.794728 4.586490 4.260459 5.248593 3.956307 13 H 2.394517 2.982748 3.089330 3.953705 3.221960 14 C 3.006814 3.802360 2.322163 2.821749 1.930130 15 H 3.847504 4.625337 2.865819 3.109631 2.298956 16 H 2.430549 3.007082 1.867689 2.189311 2.016843 6 7 8 9 10 6 C 0.000000 7 H 1.072313 0.000000 8 H 1.061232 1.820218 0.000000 9 C 3.009547 3.823249 2.495668 0.000000 10 H 3.837037 4.633474 3.102006 1.075873 0.000000 11 C 2.255159 2.772462 1.850478 1.386503 2.112162 12 H 2.776019 3.039378 2.175652 2.148420 2.441540 13 H 1.785227 2.116805 1.937064 2.142810 3.067344 14 C 3.364083 4.288566 3.167588 1.375150 2.106863 15 H 4.317064 5.292229 4.041589 2.138089 2.437166 16 H 3.115077 3.964824 3.266942 2.132024 3.062459 11 12 13 14 15 11 C 0.000000 12 H 1.072293 0.000000 13 H 1.061509 1.820532 0.000000 14 C 2.442696 3.406505 2.729392 0.000000 15 H 3.408306 4.282270 3.794475 1.072595 0.000000 16 H 2.722128 3.786738 2.579325 1.063891 1.825545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611554 -0.047745 -0.167090 2 1 0 2.414520 -0.076978 -0.882417 3 6 0 1.092438 -1.240785 0.275021 4 1 0 1.471226 -2.179812 -0.078374 5 1 0 0.303027 -1.267516 0.988042 6 6 0 1.148100 1.196786 0.231312 7 1 0 1.576857 2.100365 -0.155428 8 1 0 0.370857 1.297920 0.946769 9 6 0 -1.627324 0.036251 0.144385 10 1 0 -2.472495 0.065468 0.809468 11 6 0 -1.059685 1.245831 -0.225878 12 1 0 -1.447375 2.177112 0.137749 13 1 0 -0.235314 1.292348 -0.892997 14 6 0 -1.166493 -1.194274 -0.261178 15 1 0 -1.633778 -2.100587 0.071539 16 1 0 -0.339064 -1.284705 -0.923784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8086381 3.2938311 2.0927705 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 225.9527019016 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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000346 -0.002817 -0.003479 Ang= -0.51 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=4724087. 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) = -231.500872989 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012830529 -0.001957055 -0.000732437 2 1 0.002980566 -0.000315509 0.000004426 3 6 -0.017312997 -0.001237132 -0.006719292 4 1 0.001509041 -0.000308752 0.000181664 5 1 -0.033097323 0.001845134 0.002945276 6 6 -0.019725481 0.000687559 0.009034757 7 1 0.003030032 -0.000377732 -0.000242384 8 1 -0.040468472 -0.001636630 -0.002312207 9 6 0.007273317 0.004061813 -0.001353356 10 1 -0.003230966 0.000041186 0.000061177 11 6 0.020753247 -0.001604546 0.006565729 12 1 -0.003261905 0.000194264 -0.000228994 13 1 0.044101140 0.001402496 -0.003686454 14 6 0.017480603 0.000529703 -0.006536218 15 1 -0.003529794 0.000231715 0.000350741 16 1 0.036329522 -0.001556515 0.002667571 ------------------------------------------------------------------- Cartesian Forces: Max 0.044101140 RMS 0.012894157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027672152 RMS 0.005760936 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 --- -0.04027 0.00702 0.00966 0.01208 0.01334 Eigenvalues --- 0.01417 0.01602 0.01772 0.02272 0.02385 Eigenvalues --- 0.02646 0.02711 0.02880 0.03057 0.03520 Eigenvalues --- 0.03979 0.04399 0.05225 0.06677 0.07044 Eigenvalues --- 0.08045 0.08700 0.09362 0.10201 0.14943 Eigenvalues --- 0.15023 0.15169 0.17786 0.29552 0.30249 Eigenvalues --- 0.32168 0.34517 0.37666 0.38704 0.39060 Eigenvalues --- 0.40309 0.40378 0.40417 0.40462 0.45244 Eigenvalues --- 0.46790 0.54504 Eigenvectors required to have negative eigenvalues: A9 A32 A28 R12 A10 1 -0.22791 0.22583 -0.21996 0.21764 0.21726 A25 A16 R10 R11 D22 1 -0.20839 -0.20316 -0.20146 -0.18962 -0.15694 RFO step: Lambda0=2.122950060D-04 Lambda=-4.17122302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02101777 RMS(Int)= 0.00029765 Iteration 2 RMS(Cart)= 0.00038998 RMS(Int)= 0.00006830 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 -0.00023 0.00000 0.00017 0.00017 2.03310 R2 2.59677 -0.00393 0.00000 -0.00574 -0.00574 2.59103 R3 2.62010 -0.00485 0.00000 -0.00100 -0.00101 2.61909 R4 2.02663 0.00002 0.00000 0.00006 0.00006 2.02669 R5 2.01083 -0.00224 0.00000 -0.00452 -0.00458 2.00626 R6 3.52942 0.02767 0.00000 0.13158 0.13157 3.66099 R7 3.64742 0.02487 0.00000 0.11932 0.11931 3.76673 R8 2.02638 0.00010 0.00000 0.00011 0.00011 2.02649 R9 2.00544 -0.00379 0.00000 -0.00725 -0.00731 1.99813 R10 3.37359 0.02370 0.00000 0.10312 0.10319 3.47678 R11 3.49690 0.02015 0.00000 0.08817 0.08816 3.58506 R12 3.66052 0.02040 0.00000 0.16387 0.16382 3.82435 R13 2.03310 -0.00015 0.00000 0.00019 0.00019 2.03329 R14 2.62011 -0.00519 0.00000 -0.00094 -0.00094 2.61918 R15 2.59866 -0.00332 0.00000 -0.00579 -0.00578 2.59288 R16 2.02634 0.00014 0.00000 0.00010 0.00010 2.02644 R17 2.00596 -0.00339 0.00000 -0.00774 -0.00766 1.99830 R18 2.02691 0.00007 0.00000 0.00010 0.00010 2.02701 R19 2.01046 -0.00136 0.00000 -0.00470 -0.00462 2.00584 A1 2.06271 0.00050 0.00000 0.00063 0.00064 2.06334 A2 2.05438 0.00042 0.00000 -0.00101 -0.00101 2.05337 A3 2.16588 -0.00096 0.00000 0.00015 0.00007 2.16596 A4 2.11852 -0.00012 0.00000 -0.00011 -0.00018 2.11834 A5 2.11490 0.00079 0.00000 0.00126 0.00127 2.11617 A6 1.67443 -0.00103 0.00000 -0.01305 -0.01305 1.66139 A7 2.04974 -0.00069 0.00000 -0.00126 -0.00131 2.04842 A8 1.60942 -0.00181 0.00000 -0.01023 -0.01020 1.59922 A9 1.43124 0.00454 0.00000 0.03785 0.03780 1.46904 A10 1.70135 -0.00398 0.00000 -0.03602 -0.03614 1.66521 A11 2.11657 0.00016 0.00000 -0.00153 -0.00161 2.11496 A12 2.12242 0.00094 0.00000 0.00376 0.00363 2.12605 A13 1.69724 0.00162 0.00000 -0.00183 -0.00179 1.69546 A14 2.04394 -0.00111 0.00000 -0.00267 -0.00266 2.04128 A15 1.60841 -0.00260 0.00000 -0.02286 -0.02289 1.58552 A16 1.70750 -0.00081 0.00000 -0.04182 -0.04193 1.66557 A17 2.05218 -0.00021 0.00000 -0.00150 -0.00150 2.05069 A18 2.05994 -0.00016 0.00000 0.00000 0.00001 2.05995 A19 2.17085 0.00034 0.00000 0.00131 0.00126 2.17212 A20 1.74348 -0.00122 0.00000 -0.01142 -0.01149 1.73199 A21 1.61097 -0.00219 0.00000 -0.02120 -0.02131 1.58966 A22 2.11658 0.00057 0.00000 -0.00171 -0.00185 2.11474 A23 2.12234 0.00040 0.00000 0.00406 0.00410 2.12645 A24 2.04411 -0.00095 0.00000 -0.00263 -0.00267 2.04144 A25 1.77590 -0.00295 0.00000 -0.05212 -0.05195 1.72395 A26 1.66917 -0.00135 0.00000 -0.01192 -0.01197 1.65720 A27 1.66982 -0.00329 0.00000 -0.01757 -0.01761 1.65221 A28 1.37733 0.00543 0.00000 0.04222 0.04228 1.41960 A29 2.11604 -0.00009 0.00000 -0.00050 -0.00060 2.11544 A30 2.11808 0.00103 0.00000 0.00232 0.00227 2.12036 A31 2.04902 -0.00094 0.00000 -0.00194 -0.00186 2.04716 A32 1.76638 -0.00604 0.00000 -0.04452 -0.04440 1.72198 D1 -0.00034 0.00040 0.00000 0.00426 0.00428 0.00395 D2 3.13282 -0.00152 0.00000 -0.01199 -0.01197 3.12085 D3 -1.68027 0.00320 0.00000 0.02454 0.02450 -1.65577 D4 3.11843 -0.00188 0.00000 -0.00826 -0.00822 3.11022 D5 -0.03160 -0.00380 0.00000 -0.02451 -0.02447 -0.05607 D6 1.43850 0.00093 0.00000 0.01202 0.01200 1.45050 D7 -0.00493 -0.00052 0.00000 -0.00597 -0.00600 -0.01093 D8 -3.12185 -0.00021 0.00000 0.01616 0.01616 -3.10569 D9 1.68772 -0.00256 0.00000 -0.03457 -0.03455 1.65317 D10 -3.12380 0.00174 0.00000 0.00648 0.00642 -3.11738 D11 0.04247 0.00206 0.00000 0.02861 0.02857 0.07104 D12 -1.43115 -0.00030 0.00000 -0.02212 -0.02213 -1.45329 D13 1.54610 0.00143 0.00000 0.00632 0.00640 1.55250 D14 -1.60361 -0.00041 0.00000 -0.00931 -0.00922 -1.61283 D15 -0.06182 0.00001 0.00000 -0.00092 -0.00091 -0.06273 D16 -1.99354 -0.00032 0.00000 0.00122 0.00137 -1.99217 D17 2.16264 0.00017 0.00000 0.00426 0.00424 2.16688 D18 0.11354 0.00075 0.00000 0.00523 0.00529 0.11883 D19 -2.00040 -0.00040 0.00000 0.00139 0.00150 -1.99889 D20 2.14924 0.00053 0.00000 0.00719 0.00702 2.15626 D21 0.10967 0.00086 0.00000 0.00568 0.00572 0.11539 D22 -1.54665 -0.00209 0.00000 -0.02208 -0.02216 -1.56881 D23 1.61864 -0.00181 0.00000 -0.00084 -0.00090 1.61773 D24 1.96738 -0.00083 0.00000 -0.00048 -0.00054 1.96684 D25 -2.18828 -0.00092 0.00000 -0.00622 -0.00614 -2.19442 D26 1.96333 -0.00105 0.00000 0.00197 0.00171 1.96504 D27 -2.18530 -0.00117 0.00000 -0.00650 -0.00642 -2.19172 D28 1.72630 -0.00272 0.00000 -0.03559 -0.03563 1.69067 D29 0.00127 0.00055 0.00000 -0.00233 -0.00236 -0.00110 D30 -3.12154 -0.00052 0.00000 0.01584 0.01589 -3.10565 D31 -1.39273 -0.00090 0.00000 -0.02563 -0.02571 -1.41844 D32 -3.11776 0.00236 0.00000 0.00763 0.00756 -3.11020 D33 0.04261 0.00129 0.00000 0.02580 0.02582 0.06843 D34 -1.74572 0.00448 0.00000 0.03148 0.03149 -1.71423 D35 0.00206 -0.00030 0.00000 0.00294 0.00295 0.00501 D36 3.13355 -0.00107 0.00000 -0.01079 -0.01083 3.12271 D37 1.37322 0.00266 0.00000 0.02147 0.02150 1.39472 D38 3.12099 -0.00212 0.00000 -0.00707 -0.00703 3.11396 D39 -0.03070 -0.00289 0.00000 -0.02080 -0.02082 -0.05153 D40 -1.56558 0.00035 0.00000 -0.01402 -0.01413 -1.57971 D41 1.59405 -0.00070 0.00000 0.00342 0.00340 1.59744 D42 -0.06307 0.00011 0.00000 -0.00050 -0.00051 -0.06358 D43 1.50554 0.00162 0.00000 0.01063 0.01072 1.51626 D44 -1.64578 0.00088 0.00000 -0.00259 -0.00255 -1.64833 Item Value Threshold Converged? Maximum Force 0.027672 0.000450 NO RMS Force 0.005761 0.000300 NO Maximum Displacement 0.102116 0.001800 NO RMS Displacement 0.021106 0.001200 NO Predicted change in Energy=-1.526925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039787 0.438574 0.008111 2 1 0 0.008574 1.513290 -0.003681 3 6 0 -0.067879 -0.195884 1.223274 4 1 0 -0.046282 0.356631 2.142225 5 1 0 -0.134287 -1.253300 1.291050 6 6 0 -0.029279 -0.219146 -1.211799 7 1 0 0.015120 0.324345 -2.135177 8 1 0 -0.106391 -1.271596 -1.278305 9 6 0 1.821507 -2.223329 0.041374 10 1 0 1.830649 -3.299225 0.050388 11 6 0 1.761117 -1.594238 -1.192164 12 1 0 1.725922 -2.159928 -2.102484 13 1 0 1.780823 -0.540847 -1.282659 14 6 0 1.833430 -1.568370 1.246994 15 1 0 1.855929 -2.109180 2.173055 16 1 0 1.842437 -0.508392 1.302027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 C 1.371112 2.105360 0.000000 4 H 2.135696 2.438398 1.072478 0.000000 5 H 2.125394 3.057901 1.061665 1.823218 0.000000 6 C 1.385961 2.112420 2.435490 3.403129 2.710121 7 H 2.147032 2.440677 3.399518 4.277964 3.774959 8 H 2.141024 3.064878 2.723332 3.788768 2.569572 9 C 3.248269 4.153442 3.012839 3.815548 2.515507 10 H 4.179887 5.146181 3.822407 4.611283 3.096130 11 C 2.969215 3.760402 3.336909 4.265059 3.142474 12 H 3.784778 4.565828 4.258621 5.243217 3.974722 13 H 2.437207 2.999355 3.133114 3.984170 3.286216 14 C 3.011909 3.793536 2.345049 2.835557 1.993268 15 H 3.843406 4.612286 2.874686 3.114415 2.339107 16 H 2.472596 3.025743 1.937310 2.240861 2.112450 6 7 8 9 10 6 C 0.000000 7 H 1.072372 0.000000 8 H 1.057364 1.815495 0.000000 9 C 3.002100 3.806711 2.522725 0.000000 10 H 3.813047 4.604682 3.103035 1.075972 0.000000 11 C 2.257605 2.760206 1.897130 1.386008 2.110865 12 H 2.764178 3.016541 2.196764 2.146924 2.437995 13 H 1.839832 2.143140 2.023756 2.141370 3.064008 14 C 3.366861 4.281086 3.198143 1.372091 2.104218 15 H 4.310855 5.279345 4.057602 2.135013 2.433632 16 H 3.147429 3.980817 3.322428 2.128543 3.058675 11 12 13 14 15 11 C 0.000000 12 H 1.072346 0.000000 13 H 1.057454 1.815640 0.000000 14 C 2.440367 3.403013 2.730882 0.000000 15 H 3.405709 4.277816 3.795691 1.072646 0.000000 16 H 2.721518 3.785742 2.585624 1.061444 1.822469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609067 -0.040101 -0.172532 2 1 0 2.391907 -0.061591 -0.910226 3 6 0 1.110447 -1.234963 0.278723 4 1 0 1.487345 -2.170558 -0.085722 5 1 0 0.350805 -1.270140 1.019560 6 6 0 1.140555 1.199896 0.232176 7 1 0 1.550901 2.106138 -0.168226 8 1 0 0.395676 1.298673 0.976097 9 6 0 -1.622128 0.027749 0.153078 10 1 0 -2.443283 0.052596 0.847918 11 6 0 -1.069314 1.240310 -0.227857 12 1 0 -1.447579 2.167564 0.155603 13 1 0 -0.281580 1.297881 -0.930972 14 6 0 -1.169909 -1.197668 -0.267022 15 1 0 -1.621937 -2.106045 0.080960 16 1 0 -0.374565 -1.285855 -0.964385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7927902 3.2807831 2.0935680 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 225.6476249521 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= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000330 -0.002671 -0.002699 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724059. 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) = -231.516315330 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011062435 -0.000930868 -0.000402133 2 1 0.002825633 -0.000271991 0.000057491 3 6 -0.012438882 -0.001983693 -0.005003181 4 1 0.001044780 -0.000222883 0.000133631 5 1 -0.028925761 0.000190703 0.002701673 6 6 -0.013855948 -0.000786522 0.006656979 7 1 0.002253297 -0.000250898 -0.000127167 8 1 -0.037513260 -0.003814968 -0.002119132 9 6 0.006999457 0.002410762 -0.000792948 10 1 -0.003090142 0.000058976 0.000100360 11 6 0.014339102 0.000114522 0.004771981 12 1 -0.002384657 0.000125899 -0.000114001 13 1 0.040488147 0.003707990 -0.003318641 14 6 0.012390029 0.001496051 -0.005074547 15 1 -0.002682791 0.000202242 0.000245136 16 1 0.031613432 -0.000045324 0.002284500 ------------------------------------------------------------------- Cartesian Forces: Max 0.040488147 RMS 0.011166645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022637470 RMS 0.004880999 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 --- -0.04041 0.00671 0.00710 0.01205 0.01333 Eigenvalues --- 0.01411 0.01601 0.01771 0.02255 0.02381 Eigenvalues --- 0.02635 0.02685 0.02874 0.03049 0.03481 Eigenvalues --- 0.03956 0.04385 0.05210 0.06656 0.07031 Eigenvalues --- 0.08035 0.08682 0.09337 0.10183 0.14936 Eigenvalues --- 0.15008 0.15164 0.17755 0.29469 0.30214 Eigenvalues --- 0.32080 0.34500 0.37617 0.38703 0.39060 Eigenvalues --- 0.40309 0.40378 0.40417 0.40462 0.45239 Eigenvalues --- 0.46787 0.54502 Eigenvectors required to have negative eigenvalues: A9 R12 A32 A28 A10 1 -0.22309 0.22085 0.22033 -0.21531 0.21329 A25 A16 R10 R11 D22 1 -0.21111 -0.20644 -0.19478 -0.18463 -0.15927 RFO step: Lambda0=1.785365056D-05 Lambda=-3.75702332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02239883 RMS(Int)= 0.00037752 Iteration 2 RMS(Cart)= 0.00050607 RMS(Int)= 0.00008656 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00015 0.00000 0.00021 0.00021 2.03331 R2 2.59103 -0.00259 0.00000 -0.00115 -0.00114 2.58989 R3 2.61909 -0.00298 0.00000 -0.00273 -0.00275 2.61634 R4 2.02669 0.00002 0.00000 -0.00008 -0.00008 2.02661 R5 2.00626 -0.00123 0.00000 -0.00332 -0.00338 2.00288 R6 3.66099 0.02264 0.00000 0.11788 0.11789 3.77888 R7 3.76673 0.02039 0.00000 0.10615 0.10614 3.87287 R8 2.02649 0.00008 0.00000 0.00009 0.00009 2.02658 R9 1.99813 -0.00250 0.00000 -0.00550 -0.00556 1.99257 R10 3.47678 0.01906 0.00000 0.09899 0.09906 3.57584 R11 3.58506 0.01622 0.00000 0.08414 0.08416 3.66922 R12 3.82435 0.01959 0.00000 0.16849 0.16838 3.99272 R13 2.03329 -0.00008 0.00000 0.00020 0.00020 2.03349 R14 2.61918 -0.00319 0.00000 -0.00264 -0.00265 2.61652 R15 2.59288 -0.00220 0.00000 -0.00141 -0.00139 2.59149 R16 2.02644 0.00011 0.00000 0.00009 0.00009 2.02653 R17 1.99830 -0.00224 0.00000 -0.00614 -0.00607 1.99223 R18 2.02701 0.00005 0.00000 -0.00007 -0.00007 2.02694 R19 2.00584 -0.00068 0.00000 -0.00337 -0.00328 2.00256 A1 2.06334 0.00024 0.00000 -0.00080 -0.00078 2.06257 A2 2.05337 0.00024 0.00000 -0.00019 -0.00017 2.05320 A3 2.16596 -0.00054 0.00000 0.00064 0.00053 2.16649 A4 2.11834 -0.00009 0.00000 -0.00090 -0.00106 2.11728 A5 2.11617 0.00057 0.00000 0.00224 0.00223 2.11840 A6 1.66139 -0.00128 0.00000 -0.01592 -0.01592 1.64547 A7 2.04842 -0.00052 0.00000 -0.00186 -0.00196 2.04647 A8 1.59922 -0.00168 0.00000 -0.01366 -0.01364 1.58557 A9 1.46904 0.00478 0.00000 0.05226 0.05218 1.52122 A10 1.66521 -0.00441 0.00000 -0.05034 -0.05045 1.61476 A11 2.11496 0.00011 0.00000 -0.00132 -0.00140 2.11355 A12 2.12605 0.00062 0.00000 0.00224 0.00206 2.12811 A13 1.69546 0.00084 0.00000 -0.00523 -0.00525 1.69021 A14 2.04128 -0.00077 0.00000 -0.00188 -0.00189 2.03939 A15 1.58552 -0.00247 0.00000 -0.02071 -0.02073 1.56479 A16 1.66557 -0.00222 0.00000 -0.04634 -0.04653 1.61904 A17 2.05069 -0.00018 0.00000 -0.00029 -0.00027 2.05042 A18 2.05995 -0.00020 0.00000 -0.00106 -0.00104 2.05891 A19 2.17212 0.00034 0.00000 0.00107 0.00098 2.17310 A20 1.73199 -0.00129 0.00000 -0.01309 -0.01320 1.71878 A21 1.58966 -0.00219 0.00000 -0.01940 -0.01948 1.57018 A22 2.11474 0.00036 0.00000 -0.00144 -0.00156 2.11318 A23 2.12645 0.00031 0.00000 0.00246 0.00241 2.12886 A24 2.04144 -0.00067 0.00000 -0.00174 -0.00180 2.03965 A25 1.72395 -0.00391 0.00000 -0.05601 -0.05592 1.66802 A26 1.65720 -0.00146 0.00000 -0.01440 -0.01445 1.64275 A27 1.65221 -0.00295 0.00000 -0.02135 -0.02140 1.63081 A28 1.41960 0.00556 0.00000 0.05637 0.05640 1.47601 A29 2.11544 -0.00007 0.00000 -0.00086 -0.00105 2.11439 A30 2.12036 0.00075 0.00000 0.00301 0.00290 2.12326 A31 2.04716 -0.00070 0.00000 -0.00260 -0.00252 2.04464 A32 1.72198 -0.00598 0.00000 -0.05857 -0.05840 1.66358 D1 0.00395 0.00043 0.00000 0.00689 0.00692 0.01087 D2 3.12085 -0.00163 0.00000 -0.01870 -0.01870 3.10215 D3 -1.65577 0.00323 0.00000 0.03302 0.03295 -1.62282 D4 3.11022 -0.00144 0.00000 -0.00533 -0.00526 3.10495 D5 -0.05607 -0.00350 0.00000 -0.03092 -0.03088 -0.08695 D6 1.45050 0.00135 0.00000 0.02080 0.02077 1.47126 D7 -0.01093 -0.00059 0.00000 -0.00798 -0.00800 -0.01893 D8 -3.10569 0.00047 0.00000 0.01742 0.01740 -3.08828 D9 1.65317 -0.00296 0.00000 -0.03596 -0.03595 1.61722 D10 -3.11738 0.00127 0.00000 0.00419 0.00413 -3.11325 D11 0.07104 0.00233 0.00000 0.02958 0.02954 0.10058 D12 -1.45329 -0.00110 0.00000 -0.02379 -0.02382 -1.47710 D13 1.55250 0.00134 0.00000 0.01250 0.01264 1.56514 D14 -1.61283 -0.00064 0.00000 -0.01209 -0.01197 -1.62480 D15 -0.06273 0.00000 0.00000 -0.00018 -0.00020 -0.06292 D16 -1.99217 -0.00024 0.00000 -0.00221 -0.00201 -1.99419 D17 2.16688 0.00017 0.00000 0.00182 0.00177 2.16866 D18 0.11883 0.00063 0.00000 0.00341 0.00350 0.12232 D19 -1.99889 -0.00028 0.00000 -0.00149 -0.00137 -2.00026 D20 2.15626 0.00047 0.00000 0.00480 0.00454 2.16080 D21 0.11539 0.00072 0.00000 0.00388 0.00394 0.11933 D22 -1.56881 -0.00210 0.00000 -0.02004 -0.02013 -1.58894 D23 1.61773 -0.00111 0.00000 0.00432 0.00425 1.62198 D24 1.96684 -0.00064 0.00000 -0.00240 -0.00253 1.96432 D25 -2.19442 -0.00083 0.00000 -0.00747 -0.00740 -2.20182 D26 1.96504 -0.00077 0.00000 -0.00074 -0.00103 1.96401 D27 -2.19172 -0.00101 0.00000 -0.00776 -0.00771 -2.19943 D28 1.69067 -0.00315 0.00000 -0.03781 -0.03787 1.65280 D29 -0.00110 0.00020 0.00000 -0.00610 -0.00613 -0.00723 D30 -3.10565 0.00028 0.00000 0.01756 0.01762 -3.08803 D31 -1.41844 -0.00165 0.00000 -0.02738 -0.02747 -1.44590 D32 -3.11020 0.00169 0.00000 0.00433 0.00427 -3.10593 D33 0.06843 0.00178 0.00000 0.02800 0.02802 0.09645 D34 -1.71423 0.00432 0.00000 0.03956 0.03956 -1.67467 D35 0.00501 -0.00009 0.00000 0.00516 0.00518 0.01019 D36 3.12271 -0.00133 0.00000 -0.01785 -0.01790 3.10481 D37 1.39472 0.00282 0.00000 0.02909 0.02913 1.42384 D38 3.11396 -0.00159 0.00000 -0.00532 -0.00526 3.10870 D39 -0.05153 -0.00283 0.00000 -0.02832 -0.02834 -0.07986 D40 -1.57971 -0.00032 0.00000 -0.01438 -0.01449 -1.59420 D41 1.59744 -0.00026 0.00000 0.00834 0.00831 1.60576 D42 -0.06358 0.00007 0.00000 0.00029 0.00023 -0.06335 D43 1.51626 0.00164 0.00000 0.01728 0.01741 1.53367 D44 -1.64833 0.00045 0.00000 -0.00484 -0.00477 -1.65310 Item Value Threshold Converged? Maximum Force 0.022637 0.000450 NO RMS Force 0.004881 0.000300 NO Maximum Displacement 0.104652 0.001800 NO RMS Displacement 0.022587 0.001200 NO Predicted change in Energy=-1.356739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042554 0.424925 0.009499 2 1 0 0.026584 1.498625 -0.001350 3 6 0 -0.079403 -0.208942 1.224058 4 1 0 -0.050735 0.344101 2.142449 5 1 0 -0.182734 -1.261429 1.294311 6 6 0 -0.034312 -0.231573 -1.209434 7 1 0 0.021110 0.313118 -2.131564 8 1 0 -0.146138 -1.277658 -1.280234 9 6 0 1.820432 -2.209852 0.040228 10 1 0 1.801205 -3.285701 0.051411 11 6 0 1.769437 -1.582709 -1.193149 12 1 0 1.719588 -2.150783 -2.101356 13 1 0 1.831777 -0.534736 -1.289575 14 6 0 1.845027 -1.554526 1.244621 15 1 0 1.854502 -2.095781 2.170605 16 1 0 1.897816 -0.497672 1.301707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 C 1.370510 2.104434 0.000000 4 H 2.134497 2.436140 1.072437 0.000000 5 H 2.124661 3.056216 1.059879 1.820574 0.000000 6 C 1.384505 2.111105 2.434014 3.400998 2.711341 7 H 2.144926 2.437883 3.397477 4.274729 3.775894 8 H 2.138441 3.061557 2.723616 3.788662 2.574856 9 C 3.227028 4.119760 3.002410 3.800431 2.546548 10 H 4.143663 5.103121 3.791863 4.580129 3.094914 11 C 2.959774 3.735310 3.338911 4.260496 3.178309 12 H 3.767641 4.538113 4.250351 5.231478 3.992534 13 H 2.474198 3.008788 3.174444 4.011856 3.356010 14 C 3.001119 3.765756 2.348287 2.829274 2.049437 15 H 3.824024 4.580222 2.862883 3.095762 2.369465 16 H 2.507194 3.030622 1.999697 2.283042 2.216319 6 7 8 9 10 6 C 0.000000 7 H 1.072420 0.000000 8 H 1.054425 1.811989 0.000000 9 C 2.985852 3.784127 2.545584 0.000000 10 H 3.779755 4.570078 3.098008 1.076078 0.000000 11 C 2.253740 2.744345 1.941665 1.384603 2.109530 12 H 2.748646 2.992749 2.217548 2.144770 2.434975 13 H 1.892252 2.169404 2.112857 2.138812 3.060553 14 C 3.362217 4.267716 3.227427 1.371357 2.103006 15 H 4.297389 5.260493 4.071876 2.133702 2.430994 16 H 3.179584 3.995842 3.384161 2.128116 3.057070 11 12 13 14 15 11 C 0.000000 12 H 1.072396 0.000000 13 H 1.054244 1.811956 0.000000 14 C 2.439104 3.401002 2.731721 0.000000 15 H 3.403722 4.274445 3.796080 1.072611 0.000000 16 H 2.723617 3.787529 2.592388 1.059711 1.819564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598825 -0.033959 -0.178720 2 1 0 2.359307 -0.052246 -0.939682 3 6 0 1.116529 -1.230798 0.283086 4 1 0 1.489330 -2.163871 -0.091767 5 1 0 0.393037 -1.272720 1.056484 6 6 0 1.131646 1.202651 0.232856 7 1 0 1.527311 2.109774 -0.180257 8 1 0 0.422154 1.301488 1.006590 9 6 0 -1.609660 0.021306 0.162278 10 1 0 -2.404721 0.039674 0.887182 11 6 0 -1.073926 1.236514 -0.229365 12 1 0 -1.444281 2.159670 0.171450 13 1 0 -0.326089 1.304431 -0.969337 14 6 0 -1.164675 -1.200504 -0.273369 15 1 0 -1.600712 -2.111111 0.088791 16 1 0 -0.407768 -1.286350 -1.010057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7700843 3.2976589 2.1062305 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 225.6426041573 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000299 -0.002587 -0.002091 Ang= -0.38 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=4724044. 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) = -231.530023241 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010038466 -0.000232756 0.000267492 2 1 0.002827258 -0.000268192 0.000089442 3 6 -0.008092445 -0.003116496 -0.004156171 4 1 0.000663116 -0.000144082 0.000130378 5 1 -0.026122139 -0.000952921 0.002385365 6 6 -0.009197249 -0.002090211 0.005102412 7 1 0.001591558 -0.000156446 -0.000062531 8 1 -0.035233651 -0.005225356 -0.002080159 9 6 0.007104876 0.001280030 -0.000024228 10 1 -0.003107428 0.000099863 0.000117884 11 6 0.009247923 0.001534988 0.003683236 12 1 -0.001643549 0.000072803 -0.000053152 13 1 0.037726611 0.005244187 -0.003146820 14 6 0.007823345 0.002841127 -0.004329450 15 1 -0.001986472 0.000155192 0.000198381 16 1 0.028436712 0.000958270 0.001877922 ------------------------------------------------------------------- Cartesian Forces: Max 0.037726611 RMS 0.010013802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018934995 RMS 0.004294567 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 --- -0.04066 0.00376 0.00704 0.01202 0.01330 Eigenvalues --- 0.01407 0.01601 0.01772 0.02249 0.02379 Eigenvalues --- 0.02621 0.02668 0.02867 0.03042 0.03445 Eigenvalues --- 0.03935 0.04364 0.05187 0.06671 0.07009 Eigenvalues --- 0.08016 0.08653 0.09296 0.10150 0.14924 Eigenvalues --- 0.14985 0.15155 0.17713 0.29297 0.30123 Eigenvalues --- 0.31931 0.34471 0.37591 0.38702 0.39059 Eigenvalues --- 0.40309 0.40377 0.40416 0.40460 0.45228 Eigenvalues --- 0.46781 0.54497 Eigenvectors required to have negative eigenvalues: R12 A25 A9 A32 A16 1 0.22874 -0.21615 -0.21551 0.21202 -0.21195 A28 A10 R10 R11 D22 1 -0.20765 0.20651 -0.18680 -0.17823 -0.16271 RFO step: Lambda0=1.721967333D-05 Lambda=-3.54389389D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.02488404 RMS(Int)= 0.00047163 Iteration 2 RMS(Cart)= 0.00062188 RMS(Int)= 0.00010917 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 -0.00009 0.00000 0.00023 0.00023 2.03354 R2 2.58989 -0.00209 0.00000 0.00144 0.00147 2.59135 R3 2.61634 -0.00169 0.00000 -0.00390 -0.00393 2.61241 R4 2.02661 0.00006 0.00000 -0.00008 -0.00008 2.02653 R5 2.00288 -0.00067 0.00000 -0.00285 -0.00290 1.99998 R6 3.77888 0.01878 0.00000 0.10545 0.10548 3.88436 R7 3.87287 0.01692 0.00000 0.09421 0.09420 3.96708 R8 2.02658 0.00006 0.00000 0.00009 0.00009 2.02667 R9 1.99257 -0.00163 0.00000 -0.00399 -0.00402 1.98855 R10 3.57584 0.01552 0.00000 0.09259 0.09267 3.66850 R11 3.66922 0.01323 0.00000 0.07870 0.07874 3.74796 R12 3.99272 0.01893 0.00000 0.16862 0.16844 4.16117 R13 2.03349 -0.00004 0.00000 0.00021 0.00021 2.03370 R14 2.61652 -0.00182 0.00000 -0.00385 -0.00388 2.61264 R15 2.59149 -0.00180 0.00000 0.00119 0.00122 2.59271 R16 2.02653 0.00008 0.00000 0.00010 0.00010 2.02663 R17 1.99223 -0.00141 0.00000 -0.00444 -0.00437 1.98786 R18 2.02694 0.00008 0.00000 -0.00008 -0.00008 2.02686 R19 2.00256 -0.00041 0.00000 -0.00296 -0.00285 1.99971 A1 2.06257 0.00009 0.00000 -0.00146 -0.00142 2.06115 A2 2.05320 0.00014 0.00000 0.00045 0.00049 2.05369 A3 2.16649 -0.00029 0.00000 0.00052 0.00037 2.16686 A4 2.11728 -0.00014 0.00000 -0.00175 -0.00200 2.11529 A5 2.11840 0.00047 0.00000 0.00291 0.00281 2.12121 A6 1.64547 -0.00147 0.00000 -0.01828 -0.01831 1.62716 A7 2.04647 -0.00044 0.00000 -0.00258 -0.00273 2.04373 A8 1.58557 -0.00164 0.00000 -0.01677 -0.01675 1.56882 A9 1.52122 0.00518 0.00000 0.06531 0.06521 1.58643 A10 1.61476 -0.00495 0.00000 -0.06342 -0.06353 1.55123 A11 2.11355 0.00011 0.00000 -0.00081 -0.00089 2.11266 A12 2.12811 0.00035 0.00000 0.00086 0.00064 2.12875 A13 1.69021 0.00022 0.00000 -0.00808 -0.00816 1.68205 A14 2.03939 -0.00056 0.00000 -0.00166 -0.00167 2.03772 A15 1.56479 -0.00238 0.00000 -0.01906 -0.01906 1.54573 A16 1.61904 -0.00335 0.00000 -0.04980 -0.05005 1.56899 A17 2.05042 -0.00014 0.00000 0.00059 0.00063 2.05105 A18 2.05891 -0.00018 0.00000 -0.00148 -0.00144 2.05747 A19 2.17310 0.00027 0.00000 0.00049 0.00035 2.17345 A20 1.71878 -0.00138 0.00000 -0.01441 -0.01456 1.70422 A21 1.57018 -0.00219 0.00000 -0.01813 -0.01818 1.55200 A22 2.11318 0.00026 0.00000 -0.00084 -0.00095 2.11222 A23 2.12886 0.00019 0.00000 0.00098 0.00086 2.12972 A24 2.03965 -0.00050 0.00000 -0.00149 -0.00156 2.03809 A25 1.66802 -0.00471 0.00000 -0.05848 -0.05847 1.60955 A26 1.64275 -0.00157 0.00000 -0.01669 -0.01677 1.62598 A27 1.63081 -0.00272 0.00000 -0.02409 -0.02414 1.60667 A28 1.47601 0.00588 0.00000 0.06922 0.06923 1.54524 A29 2.11439 -0.00012 0.00000 -0.00152 -0.00179 2.11259 A30 2.12326 0.00060 0.00000 0.00342 0.00320 2.12645 A31 2.04464 -0.00054 0.00000 -0.00314 -0.00307 2.04156 A32 1.66358 -0.00614 0.00000 -0.07109 -0.07089 1.59269 D1 0.01087 0.00051 0.00000 0.00958 0.00962 0.02049 D2 3.10215 -0.00185 0.00000 -0.02496 -0.02496 3.07719 D3 -1.62282 0.00337 0.00000 0.04073 0.04065 -1.58217 D4 3.10495 -0.00109 0.00000 -0.00294 -0.00286 3.10209 D5 -0.08695 -0.00344 0.00000 -0.03748 -0.03744 -0.12439 D6 1.47126 0.00177 0.00000 0.02821 0.02817 1.49943 D7 -0.01893 -0.00069 0.00000 -0.00996 -0.00998 -0.02891 D8 -3.08828 0.00096 0.00000 0.01748 0.01747 -3.07081 D9 1.61722 -0.00334 0.00000 -0.03751 -0.03752 1.57970 D10 -3.11325 0.00090 0.00000 0.00254 0.00249 -3.11075 D11 0.10058 0.00256 0.00000 0.02998 0.02995 0.13053 D12 -1.47710 -0.00175 0.00000 -0.02501 -0.02504 -1.50214 D13 1.56514 0.00143 0.00000 0.01914 0.01934 1.58448 D14 -1.62480 -0.00083 0.00000 -0.01404 -0.01388 -1.63868 D15 -0.06292 0.00001 0.00000 0.00088 0.00083 -0.06210 D16 -1.99419 -0.00029 0.00000 -0.00592 -0.00569 -1.99987 D17 2.16866 0.00009 0.00000 -0.00138 -0.00146 2.16719 D18 0.12232 0.00050 0.00000 0.00098 0.00111 0.12343 D19 -2.00026 -0.00030 0.00000 -0.00494 -0.00481 -2.00508 D20 2.16080 0.00034 0.00000 0.00143 0.00110 2.16189 D21 0.11933 0.00056 0.00000 0.00144 0.00153 0.12086 D22 -1.58894 -0.00208 0.00000 -0.01782 -0.01790 -1.60683 D23 1.62198 -0.00051 0.00000 0.00849 0.00841 1.63040 D24 1.96432 -0.00058 0.00000 -0.00473 -0.00491 1.95940 D25 -2.20182 -0.00077 0.00000 -0.00869 -0.00864 -2.21045 D26 1.96401 -0.00066 0.00000 -0.00369 -0.00401 1.96000 D27 -2.19943 -0.00090 0.00000 -0.00900 -0.00897 -2.20841 D28 1.65280 -0.00353 0.00000 -0.03985 -0.03991 1.61289 D29 -0.00723 -0.00014 0.00000 -0.00927 -0.00929 -0.01652 D30 -3.08803 0.00086 0.00000 0.01784 0.01790 -3.07013 D31 -1.44590 -0.00224 0.00000 -0.02850 -0.02858 -1.47448 D32 -3.10593 0.00116 0.00000 0.00208 0.00203 -3.10390 D33 0.09645 0.00216 0.00000 0.02919 0.02923 0.12568 D34 -1.67467 0.00431 0.00000 0.04670 0.04670 -1.62797 D35 0.01019 0.00012 0.00000 0.00784 0.00787 0.01807 D36 3.10481 -0.00165 0.00000 -0.02452 -0.02457 3.08024 D37 1.42384 0.00301 0.00000 0.03534 0.03538 1.45922 D38 3.10870 -0.00118 0.00000 -0.00352 -0.00344 3.10526 D39 -0.07986 -0.00295 0.00000 -0.03588 -0.03589 -0.11575 D40 -1.59420 -0.00080 0.00000 -0.01397 -0.01408 -1.60828 D41 1.60576 0.00014 0.00000 0.01204 0.01200 1.61776 D42 -0.06335 0.00006 0.00000 0.00134 0.00123 -0.06212 D43 1.53367 0.00177 0.00000 0.02393 0.02410 1.55776 D44 -1.65310 0.00008 0.00000 -0.00716 -0.00707 -1.66017 Item Value Threshold Converged? Maximum Force 0.018935 0.000450 NO RMS Force 0.004295 0.000300 NO Maximum Displacement 0.106378 0.001800 NO RMS Displacement 0.025181 0.001200 NO Predicted change in Energy=-1.254804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039870 0.406116 0.010937 2 1 0 0.052364 1.478235 0.004146 3 6 0 -0.084731 -0.230527 1.224650 4 1 0 -0.048535 0.321670 2.143233 5 1 0 -0.232418 -1.276070 1.296187 6 6 0 -0.037158 -0.246145 -1.207935 7 1 0 0.027321 0.301143 -2.127994 8 1 0 -0.185987 -1.285068 -1.284205 9 6 0 1.814375 -2.191458 0.039283 10 1 0 1.765187 -3.266396 0.055622 11 6 0 1.774882 -1.568921 -1.194547 12 1 0 1.713206 -2.140150 -2.100107 13 1 0 1.881542 -0.527493 -1.297554 14 6 0 1.850457 -1.532411 1.242089 15 1 0 1.846860 -2.072252 2.168889 16 1 0 1.954109 -0.480867 1.299534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076101 0.000000 3 C 1.371286 2.104350 0.000000 4 H 2.133985 2.433827 1.072393 0.000000 5 H 2.125721 3.055596 1.058343 1.817712 0.000000 6 C 1.382426 2.109655 2.433100 3.398952 2.714682 7 H 2.142560 2.435610 3.396388 4.271950 3.778900 8 H 2.135146 3.058187 2.723355 3.787854 2.580825 9 C 3.191616 4.070941 2.976063 3.769993 2.570428 10 H 4.092379 5.044594 3.742369 4.530113 3.080718 11 C 2.940627 3.699878 3.331962 4.247347 3.212284 12 H 3.743427 4.503220 4.234766 5.212507 4.008353 13 H 2.505115 3.010525 3.211842 4.035504 3.428803 14 C 2.974383 3.718821 2.332415 2.802829 2.099287 15 H 3.789302 4.529049 2.831004 3.053529 2.391424 16 H 2.534398 3.022043 2.055516 2.316566 2.326641 6 7 8 9 10 6 C 0.000000 7 H 1.072469 0.000000 8 H 1.052296 1.809295 0.000000 9 C 2.961076 3.755491 2.564101 0.000000 10 H 3.737237 4.529425 3.086725 1.076187 0.000000 11 C 2.243525 2.724415 1.983335 1.382551 2.108182 12 H 2.728919 2.966968 2.236916 2.142395 2.432755 13 H 1.941288 2.194176 2.201994 2.135515 3.057157 14 C 3.349655 4.247730 3.254296 1.372001 2.102779 15 H 4.276346 5.235164 4.083624 2.133187 2.428693 16 H 3.210552 4.008990 3.449994 2.129290 3.056498 11 12 13 14 15 11 C 0.000000 12 H 1.072448 0.000000 13 H 1.051931 1.809168 0.000000 14 C 2.438081 3.399773 2.731412 0.000000 15 H 3.401650 4.271628 3.795222 1.072567 0.000000 16 H 2.726980 3.790621 2.598520 1.058201 1.816532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581073 -0.029483 -0.185737 2 1 0 2.316533 -0.048586 -0.971057 3 6 0 1.111264 -1.227383 0.288329 4 1 0 1.477457 -2.159071 -0.096232 5 1 0 0.431216 -1.273957 1.097932 6 6 0 1.121053 1.205069 0.233029 7 1 0 1.504902 2.111712 -0.192234 8 1 0 0.449922 1.306086 1.037210 9 6 0 -1.590105 0.016007 0.171996 10 1 0 -2.356646 0.025864 0.927308 11 6 0 -1.073948 1.233914 -0.230161 12 1 0 -1.437540 2.152915 0.186233 13 1 0 -0.368844 1.311830 -1.006895 14 6 0 -1.150624 -1.202443 -0.280355 15 1 0 -1.569786 -2.115684 0.094738 16 1 0 -0.439497 -1.285194 -1.059611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7438350 3.3446378 2.1314427 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 225.9696579397 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000259 -0.002574 -0.001619 Ang= -0.35 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=4724002. 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) = -231.542671749 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009710370 0.000454432 0.000509792 2 1 0.002948703 -0.000301921 0.000104795 3 6 -0.003830434 -0.004674389 -0.003395199 4 1 0.000291001 -0.000086620 0.000160790 5 1 -0.024435723 -0.001809231 0.002019990 6 6 -0.005687362 -0.003086697 0.004249638 7 1 0.001048917 -0.000059565 -0.000020857 8 1 -0.033464848 -0.006047302 -0.002141253 9 6 0.007619482 0.000288275 0.000290106 10 1 -0.003241542 0.000167650 0.000121962 11 6 0.005429236 0.002656204 0.003185965 12 1 -0.001044803 0.000002174 -0.000014684 13 1 0.035588632 0.006118202 -0.003101670 14 6 0.003362030 0.004531959 -0.003632747 15 1 -0.001357634 0.000122299 0.000195002 16 1 0.026484717 0.001724529 0.001468371 ------------------------------------------------------------------- Cartesian Forces: Max 0.035588632 RMS 0.009311648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018352526 RMS 0.003929174 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04061 0.00123 0.00704 0.01199 0.01327 Eigenvalues --- 0.01401 0.01601 0.01771 0.02248 0.02375 Eigenvalues --- 0.02611 0.02657 0.02860 0.03035 0.03428 Eigenvalues --- 0.03909 0.04332 0.05151 0.06679 0.06972 Eigenvalues --- 0.07984 0.08603 0.09236 0.10098 0.14904 Eigenvalues --- 0.14950 0.15142 0.17654 0.29024 0.30026 Eigenvalues --- 0.31705 0.34427 0.37549 0.38700 0.39059 Eigenvalues --- 0.40308 0.40377 0.40415 0.40458 0.45209 Eigenvalues --- 0.46772 0.54495 Eigenvectors required to have negative eigenvalues: R12 A25 A16 A9 A32 1 -0.22593 0.21682 0.21343 0.21284 -0.20895 A28 A10 R10 R11 D22 1 0.20498 -0.20447 0.18214 0.17460 0.16544 RFO step: Lambda0=1.523903334D-05 Lambda=-3.46010361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.02736860 RMS(Int)= 0.00054657 Iteration 2 RMS(Cart)= 0.00069962 RMS(Int)= 0.00012757 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03354 -0.00005 0.00000 0.00022 0.00022 2.03375 R2 2.59135 -0.00159 0.00000 0.00088 0.00089 2.59225 R3 2.61241 -0.00096 0.00000 -0.00224 -0.00225 2.61015 R4 2.02653 0.00010 0.00000 0.00006 0.00006 2.02659 R5 1.99998 -0.00027 0.00000 -0.00207 -0.00212 1.99786 R6 3.88436 0.01580 0.00000 0.09719 0.09720 3.98156 R7 3.96708 0.01424 0.00000 0.08651 0.08650 4.05358 R8 2.02667 0.00005 0.00000 0.00006 0.00006 2.02674 R9 1.98855 -0.00101 0.00000 -0.00285 -0.00282 1.98574 R10 3.66850 0.01296 0.00000 0.08249 0.08264 3.75115 R11 3.74796 0.01107 0.00000 0.07023 0.07037 3.81833 R12 4.16117 0.01835 0.00000 0.17113 0.17078 4.33195 R13 2.03370 -0.00002 0.00000 0.00019 0.00019 2.03389 R14 2.61264 -0.00104 0.00000 -0.00228 -0.00229 2.61035 R15 2.59271 -0.00138 0.00000 0.00073 0.00074 2.59345 R16 2.02663 0.00007 0.00000 0.00006 0.00006 2.02670 R17 1.98786 -0.00082 0.00000 -0.00294 -0.00283 1.98504 R18 2.02686 0.00011 0.00000 0.00004 0.00004 2.02690 R19 1.99971 -0.00020 0.00000 -0.00237 -0.00228 1.99743 A1 2.06115 0.00002 0.00000 -0.00084 -0.00078 2.06037 A2 2.05369 0.00009 0.00000 0.00041 0.00047 2.05416 A3 2.16686 -0.00018 0.00000 -0.00025 -0.00044 2.16642 A4 2.11529 -0.00019 0.00000 -0.00184 -0.00211 2.11317 A5 2.12121 0.00040 0.00000 0.00204 0.00184 2.12305 A6 1.62716 -0.00163 0.00000 -0.01976 -0.01981 1.60735 A7 2.04373 -0.00040 0.00000 -0.00298 -0.00317 2.04057 A8 1.56882 -0.00167 0.00000 -0.01726 -0.01723 1.55160 A9 1.58643 0.00575 0.00000 0.07181 0.07172 1.65815 A10 1.55123 -0.00561 0.00000 -0.07020 -0.07031 1.48092 A11 2.11266 0.00010 0.00000 -0.00085 -0.00097 2.11169 A12 2.12875 0.00017 0.00000 0.00048 0.00022 2.12898 A13 1.68205 -0.00025 0.00000 -0.01009 -0.01020 1.67185 A14 2.03772 -0.00044 0.00000 -0.00222 -0.00226 2.03546 A15 1.54573 -0.00228 0.00000 -0.01984 -0.01983 1.52589 A16 1.56899 -0.00418 0.00000 -0.05665 -0.05695 1.51204 A17 2.05105 -0.00009 0.00000 0.00051 0.00057 2.05162 A18 2.05747 -0.00013 0.00000 -0.00073 -0.00067 2.05680 A19 2.17345 0.00017 0.00000 -0.00035 -0.00053 2.17292 A20 1.70422 -0.00145 0.00000 -0.01534 -0.01552 1.68870 A21 1.55200 -0.00216 0.00000 -0.01922 -0.01925 1.53274 A22 2.11222 0.00018 0.00000 -0.00083 -0.00098 2.11125 A23 2.12972 0.00012 0.00000 0.00078 0.00061 2.13034 A24 2.03809 -0.00041 0.00000 -0.00224 -0.00234 2.03575 A25 1.60955 -0.00528 0.00000 -0.06417 -0.06422 1.54533 A26 1.62598 -0.00169 0.00000 -0.01846 -0.01855 1.60743 A27 1.60667 -0.00259 0.00000 -0.02322 -0.02325 1.58342 A28 1.54524 0.00638 0.00000 0.07563 0.07566 1.62090 A29 2.11259 -0.00018 0.00000 -0.00158 -0.00189 2.11070 A30 2.12645 0.00047 0.00000 0.00225 0.00192 2.12837 A31 2.04156 -0.00045 0.00000 -0.00320 -0.00320 2.03836 A32 1.59269 -0.00653 0.00000 -0.07699 -0.07682 1.51586 D1 0.02049 0.00068 0.00000 0.01211 0.01214 0.03263 D2 3.07719 -0.00215 0.00000 -0.02799 -0.02799 3.04920 D3 -1.58217 0.00364 0.00000 0.04448 0.04440 -1.53778 D4 3.10209 -0.00078 0.00000 -0.00153 -0.00147 3.10063 D5 -0.12439 -0.00361 0.00000 -0.04164 -0.04160 -0.16599 D6 1.49943 0.00218 0.00000 0.03084 0.03079 1.53022 D7 -0.02891 -0.00081 0.00000 -0.01221 -0.01224 -0.04116 D8 -3.07081 0.00128 0.00000 0.01974 0.01975 -3.05107 D9 1.57970 -0.00363 0.00000 -0.04175 -0.04178 1.53791 D10 -3.11075 0.00064 0.00000 0.00141 0.00136 -3.10939 D11 0.13053 0.00274 0.00000 0.03336 0.03335 0.16388 D12 -1.50214 -0.00218 0.00000 -0.02813 -0.02818 -1.53033 D13 1.58448 0.00170 0.00000 0.02279 0.02297 1.60745 D14 -1.63868 -0.00101 0.00000 -0.01570 -0.01553 -1.65421 D15 -0.06210 0.00004 0.00000 0.00160 0.00153 -0.06056 D16 -1.99987 -0.00041 0.00000 -0.00716 -0.00690 -2.00677 D17 2.16719 -0.00006 0.00000 -0.00357 -0.00364 2.16355 D18 0.12343 0.00034 0.00000 -0.00072 -0.00060 0.12283 D19 -2.00508 -0.00039 0.00000 -0.00620 -0.00603 -2.01111 D20 2.16189 0.00014 0.00000 -0.00121 -0.00151 2.16038 D21 0.12086 0.00039 0.00000 -0.00031 -0.00023 0.12063 D22 -1.60683 -0.00201 0.00000 -0.01937 -0.01949 -1.62632 D23 1.63040 -0.00002 0.00000 0.01122 0.01112 1.64152 D24 1.95940 -0.00058 0.00000 -0.00470 -0.00491 1.95450 D25 -2.21045 -0.00075 0.00000 -0.00823 -0.00817 -2.21862 D26 1.96000 -0.00062 0.00000 -0.00390 -0.00424 1.95576 D27 -2.20841 -0.00084 0.00000 -0.00844 -0.00840 -2.21680 D28 1.61289 -0.00383 0.00000 -0.04394 -0.04401 1.56888 D29 -0.01652 -0.00043 0.00000 -0.01177 -0.01180 -0.02832 D30 -3.07013 0.00124 0.00000 0.02013 0.02021 -3.04992 D31 -1.47448 -0.00261 0.00000 -0.03125 -0.03135 -1.50583 D32 -3.10390 0.00079 0.00000 0.00092 0.00087 -3.10303 D33 0.12568 0.00246 0.00000 0.03282 0.03288 0.15856 D34 -1.62797 0.00447 0.00000 0.04976 0.04976 -1.57821 D35 0.01807 0.00039 0.00000 0.01118 0.01121 0.02928 D36 3.08024 -0.00203 0.00000 -0.02803 -0.02807 3.05217 D37 1.45922 0.00324 0.00000 0.03706 0.03709 1.49631 D38 3.10526 -0.00083 0.00000 -0.00152 -0.00145 3.10380 D39 -0.11575 -0.00326 0.00000 -0.04074 -0.04074 -0.15649 D40 -1.60828 -0.00109 0.00000 -0.01643 -0.01657 -1.62485 D41 1.61776 0.00048 0.00000 0.01413 0.01407 1.63183 D42 -0.06212 0.00008 0.00000 0.00197 0.00185 -0.06027 D43 1.55776 0.00205 0.00000 0.02718 0.02731 1.58508 D44 -1.66017 -0.00027 0.00000 -0.01046 -0.01038 -1.67055 Item Value Threshold Converged? Maximum Force 0.018353 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.105376 0.001800 NO RMS Displacement 0.027748 0.001200 NO Predicted change in Energy=-1.206708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032604 0.383050 0.012942 2 1 0 0.084874 1.452832 0.010395 3 6 0 -0.085904 -0.257160 1.224969 4 1 0 -0.042654 0.293463 2.144229 5 1 0 -0.282287 -1.293506 1.296638 6 6 0 -0.036364 -0.265240 -1.206693 7 1 0 0.036523 0.284645 -2.124611 8 1 0 -0.226019 -1.295527 -1.288760 9 6 0 1.804124 -2.168752 0.039180 10 1 0 1.723737 -3.241820 0.060583 11 6 0 1.776242 -1.550501 -1.195764 12 1 0 1.703903 -2.124585 -2.098766 13 1 0 1.930113 -0.517218 -1.305608 14 6 0 1.851524 -1.505395 1.239668 15 1 0 1.836523 -2.043025 2.167666 16 1 0 2.009872 -0.461855 1.296160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076215 0.000000 3 C 1.371758 2.104383 0.000000 4 H 2.133193 2.431800 1.072425 0.000000 5 H 2.126278 3.054767 1.057221 1.815022 0.000000 6 C 1.381233 2.108974 2.432180 3.397185 2.717439 7 H 2.140933 2.434183 3.395325 4.269584 3.781157 8 H 2.132946 3.055803 2.723356 3.787338 2.586011 9 C 3.144193 4.009054 2.938109 3.728850 2.588507 10 H 4.028236 4.972740 3.679509 4.467655 3.057433 11 C 2.910586 3.651787 3.316664 4.226598 3.242785 12 H 3.709852 4.457323 4.211638 5.186562 4.020499 13 H 2.530083 3.002977 3.245886 4.055908 3.502717 14 C 2.936158 3.658316 2.304763 2.764422 2.145063 15 H 3.744637 4.465770 2.788138 2.998504 2.410358 16 H 2.555821 3.004137 2.106951 2.345759 2.438368 6 7 8 9 10 6 C 0.000000 7 H 1.072502 0.000000 8 H 1.050807 1.806798 0.000000 9 C 2.926252 3.718274 2.578261 0.000000 10 H 3.682930 4.478585 3.067627 1.076288 0.000000 11 C 2.222061 2.693908 2.020571 1.381339 2.107540 12 H 2.698423 2.930054 2.251232 2.140749 2.431336 13 H 1.985022 2.213467 2.292369 2.133516 3.054918 14 C 3.329683 4.221001 3.279204 1.372392 2.102794 15 H 4.249061 5.204007 4.093863 2.132442 2.426856 16 H 3.238829 4.019085 3.517958 2.129748 3.055606 11 12 13 14 15 11 C 0.000000 12 H 1.072482 0.000000 13 H 1.050436 1.806626 0.000000 14 C 2.437012 3.398578 2.731502 0.000000 15 H 3.399834 4.269271 3.794796 1.072590 0.000000 16 H 2.729362 3.792600 2.603579 1.056996 1.813744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556971 -0.026686 -0.193675 2 1 0 2.264547 -0.047502 -1.004318 3 6 0 1.098898 -1.224354 0.293646 4 1 0 1.457172 -2.155472 -0.099742 5 1 0 0.468023 -1.273701 1.140568 6 6 0 1.105841 1.207063 0.233115 7 1 0 1.478584 2.112787 -0.203906 8 1 0 0.477804 1.311304 1.069115 9 6 0 -1.564438 0.011249 0.182249 10 1 0 -2.299903 0.013435 0.968049 11 6 0 -1.067123 1.231992 -0.230739 12 1 0 -1.423274 2.147263 0.200136 13 1 0 -0.408991 1.319404 -1.044764 14 6 0 -1.131403 -1.203521 -0.287089 15 1 0 -1.534511 -2.119364 0.099157 16 1 0 -0.471931 -1.282613 -1.109331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7163277 3.4197482 2.1684736 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 226.6142022008 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000222 -0.002671 -0.001251 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724079. 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) = -231.554784024 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009994344 0.001289077 0.000120809 2 1 0.003137546 -0.000370190 0.000116169 3 6 -0.000022893 -0.006207832 -0.002513543 4 1 -0.000088445 -0.000040369 0.000186982 5 1 -0.023170782 -0.002356659 0.001719664 6 6 -0.002562567 -0.004219929 0.003871958 7 1 0.000529393 0.000066913 -0.000001993 8 1 -0.032381163 -0.006420103 -0.002177902 9 6 0.008554850 -0.000786254 0.000004231 10 1 -0.003434016 0.000263237 0.000131157 11 6 0.002068760 0.004002360 0.003044430 12 1 -0.000492099 -0.000115112 0.000003049 13 1 0.034220473 0.006437445 -0.003022562 14 6 -0.000588669 0.006084953 -0.002848968 15 1 -0.000788426 0.000097427 0.000199948 16 1 0.025012385 0.002275035 0.001166571 ------------------------------------------------------------------- Cartesian Forces: Max 0.034220473 RMS 0.008957592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017919810 RMS 0.003708962 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04056 -0.00011 0.00703 0.01195 0.01322 Eigenvalues --- 0.01394 0.01600 0.01770 0.02247 0.02370 Eigenvalues --- 0.02607 0.02650 0.02854 0.03026 0.03423 Eigenvalues --- 0.03872 0.04288 0.05098 0.06680 0.06918 Eigenvalues --- 0.07938 0.08526 0.09150 0.10021 0.14865 Eigenvalues --- 0.14913 0.15124 0.17571 0.28621 0.29935 Eigenvalues --- 0.31381 0.34358 0.37493 0.38696 0.39057 Eigenvalues --- 0.40308 0.40376 0.40414 0.40456 0.45176 Eigenvalues --- 0.46760 0.54488 Eigenvectors required to have negative eigenvalues: R12 A25 A16 A9 A32 1 0.21773 -0.21561 -0.21308 -0.21240 0.20823 A10 A28 R10 R11 D22 1 0.20457 -0.20454 -0.17854 -0.17181 -0.16799 RFO step: Lambda0=2.549988761D-06 Lambda=-3.41209218D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.02951404 RMS(Int)= 0.00060996 Iteration 2 RMS(Cart)= 0.00074681 RMS(Int)= 0.00015323 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03375 -0.00003 0.00000 0.00016 0.00016 2.03392 R2 2.59225 -0.00087 0.00000 0.00097 0.00097 2.59322 R3 2.61015 -0.00062 0.00000 -0.00087 -0.00086 2.60929 R4 2.02659 0.00014 0.00000 0.00019 0.00019 2.02678 R5 1.99786 0.00017 0.00000 -0.00072 -0.00078 1.99708 R6 3.98156 0.01347 0.00000 0.08830 0.08829 4.06985 R7 4.05358 0.01213 0.00000 0.07845 0.07843 4.13201 R8 2.02674 0.00007 0.00000 0.00010 0.00010 2.02683 R9 1.98574 -0.00067 0.00000 -0.00234 -0.00223 1.98351 R10 3.75115 0.01111 0.00000 0.07432 0.07458 3.82573 R11 3.81833 0.00953 0.00000 0.06350 0.06376 3.88208 R12 4.33195 0.01792 0.00000 0.17539 0.17483 4.50678 R13 2.03389 0.00000 0.00000 0.00014 0.00014 2.03403 R14 2.61035 -0.00063 0.00000 -0.00090 -0.00090 2.60945 R15 2.59345 -0.00075 0.00000 0.00078 0.00078 2.59422 R16 2.02670 0.00009 0.00000 0.00010 0.00010 2.02680 R17 1.98504 -0.00057 0.00000 -0.00245 -0.00226 1.98278 R18 2.02690 0.00014 0.00000 0.00015 0.00015 2.02705 R19 1.99743 0.00015 0.00000 -0.00089 -0.00082 1.99661 A1 2.06037 0.00001 0.00000 -0.00013 -0.00007 2.06030 A2 2.05416 0.00008 0.00000 0.00071 0.00077 2.05493 A3 2.16642 -0.00018 0.00000 -0.00155 -0.00178 2.16464 A4 2.11317 -0.00020 0.00000 -0.00161 -0.00188 2.11129 A5 2.12305 0.00026 0.00000 0.00050 0.00018 2.12323 A6 1.60735 -0.00175 0.00000 -0.02018 -0.02025 1.58710 A7 2.04057 -0.00039 0.00000 -0.00347 -0.00369 2.03688 A8 1.55160 -0.00167 0.00000 -0.01636 -0.01631 1.53529 A9 1.65815 0.00624 0.00000 0.07515 0.07510 1.73325 A10 1.48092 -0.00615 0.00000 -0.07380 -0.07392 1.40701 A11 2.11169 0.00000 0.00000 -0.00138 -0.00156 2.11013 A12 2.12898 0.00010 0.00000 0.00001 -0.00032 2.12866 A13 1.67185 -0.00058 0.00000 -0.01155 -0.01171 1.66014 A14 2.03546 -0.00038 0.00000 -0.00284 -0.00296 2.03250 A15 1.52589 -0.00215 0.00000 -0.01960 -0.01959 1.50630 A16 1.51204 -0.00487 0.00000 -0.06422 -0.06456 1.44749 A17 2.05162 -0.00001 0.00000 0.00086 0.00093 2.05254 A18 2.05680 -0.00007 0.00000 0.00012 0.00018 2.05698 A19 2.17292 0.00001 0.00000 -0.00182 -0.00205 2.17087 A20 1.68870 -0.00148 0.00000 -0.01556 -0.01579 1.67291 A21 1.53274 -0.00210 0.00000 -0.01924 -0.01926 1.51348 A22 2.11125 0.00003 0.00000 -0.00131 -0.00152 2.10972 A23 2.13034 0.00011 0.00000 0.00040 0.00012 2.13046 A24 2.03575 -0.00037 0.00000 -0.00297 -0.00315 2.03260 A25 1.54533 -0.00575 0.00000 -0.07060 -0.07072 1.47462 A26 1.60743 -0.00177 0.00000 -0.01914 -0.01924 1.58819 A27 1.58342 -0.00246 0.00000 -0.02125 -0.02126 1.56216 A28 1.62090 0.00681 0.00000 0.07876 0.07882 1.69971 A29 2.11070 -0.00019 0.00000 -0.00126 -0.00157 2.10914 A30 2.12837 0.00030 0.00000 0.00041 -0.00002 2.12835 A31 2.03836 -0.00039 0.00000 -0.00347 -0.00355 2.03482 A32 1.51586 -0.00690 0.00000 -0.07969 -0.07957 1.43629 D1 0.03263 0.00091 0.00000 0.01549 0.01551 0.04814 D2 3.04920 -0.00238 0.00000 -0.02930 -0.02929 3.01991 D3 -1.53778 0.00392 0.00000 0.04682 0.04675 -1.49103 D4 3.10063 -0.00052 0.00000 -0.00047 -0.00042 3.10020 D5 -0.16599 -0.00381 0.00000 -0.04526 -0.04522 -0.21121 D6 1.53022 0.00248 0.00000 0.03086 0.03082 1.56104 D7 -0.04116 -0.00099 0.00000 -0.01568 -0.01571 -0.05687 D8 -3.05107 0.00161 0.00000 0.02358 0.02362 -3.02745 D9 1.53791 -0.00386 0.00000 -0.04573 -0.04578 1.49213 D10 -3.10939 0.00044 0.00000 0.00026 0.00021 -3.10919 D11 0.16388 0.00304 0.00000 0.03952 0.03954 0.20342 D12 -1.53033 -0.00242 0.00000 -0.02980 -0.02986 -1.56019 D13 1.60745 0.00195 0.00000 0.02544 0.02556 1.63301 D14 -1.65421 -0.00120 0.00000 -0.01746 -0.01731 -1.67152 D15 -0.06056 0.00007 0.00000 0.00209 0.00203 -0.05853 D16 -2.00677 -0.00045 0.00000 -0.00741 -0.00712 -2.01389 D17 2.16355 -0.00020 0.00000 -0.00530 -0.00533 2.15822 D18 0.12283 0.00019 0.00000 -0.00209 -0.00200 0.12083 D19 -2.01111 -0.00043 0.00000 -0.00648 -0.00629 -2.01740 D20 2.16038 -0.00005 0.00000 -0.00345 -0.00367 2.15672 D21 0.12063 0.00023 0.00000 -0.00175 -0.00169 0.11894 D22 -1.62632 -0.00206 0.00000 -0.02312 -0.02327 -1.64959 D23 1.64152 0.00041 0.00000 0.01444 0.01432 1.65584 D24 1.95450 -0.00048 0.00000 -0.00294 -0.00314 1.95136 D25 -2.21862 -0.00068 0.00000 -0.00621 -0.00616 -2.22479 D26 1.95576 -0.00051 0.00000 -0.00241 -0.00271 1.95305 D27 -2.21680 -0.00076 0.00000 -0.00636 -0.00634 -2.22314 D28 1.56888 -0.00409 0.00000 -0.04786 -0.04795 1.52092 D29 -0.02832 -0.00074 0.00000 -0.01571 -0.01573 -0.04405 D30 -3.04992 0.00161 0.00000 0.02417 0.02428 -3.02564 D31 -1.50583 -0.00284 0.00000 -0.03261 -0.03273 -1.53855 D32 -3.10303 0.00052 0.00000 -0.00046 -0.00051 -3.10353 D33 0.15856 0.00286 0.00000 0.03942 0.03951 0.19806 D34 -1.57821 0.00463 0.00000 0.05134 0.05134 -1.52687 D35 0.02928 0.00069 0.00000 0.01496 0.01497 0.04425 D36 3.05217 -0.00233 0.00000 -0.02974 -0.02976 3.02242 D37 1.49631 0.00338 0.00000 0.03608 0.03610 1.53241 D38 3.10380 -0.00056 0.00000 -0.00031 -0.00026 3.10354 D39 -0.15649 -0.00358 0.00000 -0.04500 -0.04499 -0.20148 D40 -1.62485 -0.00143 0.00000 -0.02135 -0.02152 -1.64637 D41 1.63183 0.00080 0.00000 0.01680 0.01673 1.64856 D42 -0.06027 0.00009 0.00000 0.00237 0.00226 -0.05800 D43 1.58508 0.00232 0.00000 0.02932 0.02939 1.61447 D44 -1.67055 -0.00058 0.00000 -0.01349 -0.01342 -1.68397 Item Value Threshold Converged? Maximum Force 0.017920 0.000450 NO RMS Force 0.003709 0.000300 NO Maximum Displacement 0.101776 0.001800 NO RMS Displacement 0.029946 0.001200 NO Predicted change in Energy=-1.187793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021719 0.356825 0.014941 2 1 0 0.122823 1.423377 0.016054 3 6 0 -0.083332 -0.287216 1.225124 4 1 0 -0.034149 0.261411 2.145394 5 1 0 -0.330930 -1.312168 1.295902 6 6 0 -0.031837 -0.289074 -1.205409 7 1 0 0.048271 0.262964 -2.121490 8 1 0 -0.267044 -1.308278 -1.292712 9 6 0 1.790668 -2.142891 0.039400 10 1 0 1.678207 -3.213053 0.065028 11 6 0 1.773303 -1.527169 -1.196464 12 1 0 1.692129 -2.103381 -2.097423 13 1 0 1.978294 -0.504693 -1.312329 14 6 0 1.848772 -1.475139 1.237449 15 1 0 1.824416 -2.010004 2.166937 16 1 0 2.063729 -0.442107 1.291827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076302 0.000000 3 C 1.372270 2.104870 0.000000 4 H 2.132624 2.430822 1.072524 0.000000 5 H 2.126501 3.054031 1.056807 1.812696 0.000000 6 C 1.380776 2.109118 2.431078 3.395720 2.718958 7 H 2.139638 2.433354 3.394090 4.267680 3.781984 8 H 2.131364 3.053982 2.723200 3.786652 2.589405 9 C 3.087706 3.937070 2.891599 3.680467 2.601937 10 H 3.954275 4.890614 3.606850 4.396816 3.027383 11 C 2.870373 3.591657 3.293731 4.199275 3.268931 12 H 3.667693 4.400856 4.182109 5.154975 4.029074 13 H 2.550277 2.987445 3.276624 4.073412 3.575947 14 C 2.889525 3.587771 2.268113 2.717603 2.186568 15 H 3.693398 4.394295 2.737611 2.934972 2.427179 16 H 2.572513 2.979051 2.153674 2.371625 2.547826 6 7 8 9 10 6 C 0.000000 7 H 1.072553 0.000000 8 H 1.049628 1.804189 0.000000 9 C 2.882310 3.673355 2.589455 0.000000 10 H 3.617722 4.418173 3.042306 1.076360 0.000000 11 C 2.188947 2.652543 2.054310 1.380860 2.107750 12 H 2.656964 2.881395 2.262323 2.139458 2.430588 13 H 2.024487 2.229131 2.384885 2.132151 3.053257 14 C 3.303179 4.188708 3.302458 1.372803 2.103332 15 H 4.216633 5.168335 4.103145 2.131950 2.426258 16 H 3.263587 4.026156 3.586446 2.129743 3.054801 11 12 13 14 15 11 C 0.000000 12 H 1.072537 0.000000 13 H 1.049239 1.803904 0.000000 14 C 2.435638 3.397145 2.731283 0.000000 15 H 3.398266 4.267433 3.794066 1.072671 0.000000 16 H 2.730073 3.792748 2.606309 1.056560 1.811461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527955 -0.025111 -0.202514 2 1 0 2.204760 -0.047765 -1.039084 3 6 0 1.080911 -1.221942 0.298358 4 1 0 1.430559 -2.153171 -0.102723 5 1 0 0.503821 -1.272340 1.182252 6 6 0 1.085886 1.208260 0.233277 7 1 0 1.448270 2.113009 -0.214470 8 1 0 0.507187 1.315829 1.102332 9 6 0 -1.534136 0.007604 0.193034 10 1 0 -2.236029 0.003698 1.009050 11 6 0 -1.053088 1.230450 -0.231250 12 1 0 -1.401196 2.142841 0.212258 13 1 0 -0.447804 1.325844 -1.082974 14 6 0 -1.108698 -1.203772 -0.292929 15 1 0 -1.497055 -2.122106 0.102627 16 1 0 -0.505486 -1.278772 -1.157123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6891403 3.5208701 2.2162074 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 227.5438801730 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= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000186 -0.002838 -0.000855 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724173. 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) = -231.566635713 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010825169 0.002277608 -0.000008768 2 1 0.003343911 -0.000471060 0.000126308 3 6 0.003063798 -0.007327606 -0.001986042 4 1 -0.000452122 0.000042497 0.000196005 5 1 -0.021891750 -0.002510969 0.001485627 6 6 0.000419767 -0.005411972 0.003559097 7 1 0.000010537 0.000200037 -0.000015565 8 1 -0.031762105 -0.006626674 -0.002180752 9 6 0.009869192 -0.001965940 -0.000066711 10 1 -0.003638855 0.000388099 0.000141245 11 6 -0.001067642 0.005330726 0.002896597 12 1 0.000036363 -0.000249693 -0.000006946 13 1 0.033376281 0.006625103 -0.002919471 14 6 -0.003754249 0.007278002 -0.002378103 15 1 -0.000279078 0.000028158 0.000196605 16 1 0.023551122 0.002393684 0.000960875 ------------------------------------------------------------------- Cartesian Forces: Max 0.033376281 RMS 0.008829076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017607559 RMS 0.003556890 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04043 0.00007 0.00701 0.01190 0.01316 Eigenvalues --- 0.01392 0.01600 0.01770 0.02252 0.02362 Eigenvalues --- 0.02607 0.02650 0.02850 0.03017 0.03426 Eigenvalues --- 0.03824 0.04229 0.05025 0.06660 0.06845 Eigenvalues --- 0.07874 0.08418 0.09025 0.09914 0.14792 Eigenvalues --- 0.14882 0.15099 0.17459 0.28056 0.29831 Eigenvalues --- 0.30946 0.34261 0.37496 0.38691 0.39056 Eigenvalues --- 0.40307 0.40376 0.40412 0.40455 0.45127 Eigenvalues --- 0.46745 0.54492 Eigenvectors required to have negative eigenvalues: R12 A25 A16 A9 A32 1 0.21956 -0.21954 -0.21746 -0.20690 0.20224 A10 A28 D22 R10 R11 1 0.19969 -0.19878 -0.17258 -0.17063 -0.16522 RFO step: Lambda0=2.858723315D-05 Lambda=-3.31136842D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.03080452 RMS(Int)= 0.00066022 Iteration 2 RMS(Cart)= 0.00077203 RMS(Int)= 0.00017081 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03392 -0.00002 0.00000 0.00009 0.00009 2.03400 R2 2.59322 -0.00044 0.00000 0.00369 0.00369 2.59690 R3 2.60929 -0.00024 0.00000 -0.00226 -0.00224 2.60705 R4 2.02678 0.00017 0.00000 0.00030 0.00030 2.02707 R5 1.99708 0.00060 0.00000 0.00065 0.00059 1.99766 R6 4.06985 0.01165 0.00000 0.07902 0.07903 4.14888 R7 4.13201 0.01050 0.00000 0.07003 0.07003 4.20204 R8 2.02683 0.00012 0.00000 0.00030 0.00030 2.02714 R9 1.98351 -0.00029 0.00000 -0.00138 -0.00123 1.98228 R10 3.82573 0.00975 0.00000 0.07476 0.07500 3.90073 R11 3.88208 0.00841 0.00000 0.06510 0.06537 3.94745 R12 4.50678 0.01761 0.00000 0.17530 0.17472 4.68149 R13 2.03403 0.00000 0.00000 0.00004 0.00004 2.03407 R14 2.60945 -0.00021 0.00000 -0.00223 -0.00223 2.60722 R15 2.59422 -0.00035 0.00000 0.00341 0.00339 2.59762 R16 2.02680 0.00014 0.00000 0.00033 0.00033 2.02713 R17 1.98278 -0.00023 0.00000 -0.00162 -0.00140 1.98137 R18 2.02705 0.00016 0.00000 0.00025 0.00025 2.02731 R19 1.99661 0.00054 0.00000 0.00068 0.00073 1.99734 A1 2.06030 0.00004 0.00000 -0.00020 -0.00013 2.06017 A2 2.05493 0.00013 0.00000 0.00191 0.00197 2.05689 A3 2.16464 -0.00028 0.00000 -0.00310 -0.00337 2.16128 A4 2.11129 -0.00024 0.00000 -0.00230 -0.00261 2.10868 A5 2.12323 0.00013 0.00000 -0.00042 -0.00090 2.12233 A6 1.58710 -0.00173 0.00000 -0.01901 -0.01909 1.56801 A7 2.03688 -0.00039 0.00000 -0.00440 -0.00468 2.03219 A8 1.53529 -0.00156 0.00000 -0.01652 -0.01647 1.51882 A9 1.73325 0.00642 0.00000 0.07949 0.07945 1.81270 A10 1.40701 -0.00637 0.00000 -0.07830 -0.07842 1.32859 A11 2.11013 -0.00013 0.00000 -0.00157 -0.00177 2.10836 A12 2.12866 0.00006 0.00000 -0.00137 -0.00174 2.12692 A13 1.66014 -0.00078 0.00000 -0.01294 -0.01315 1.64699 A14 2.03250 -0.00037 0.00000 -0.00302 -0.00321 2.02929 A15 1.50630 -0.00199 0.00000 -0.01588 -0.01584 1.49046 A16 1.44749 -0.00541 0.00000 -0.06518 -0.06552 1.38197 A17 2.05254 0.00010 0.00000 0.00242 0.00249 2.05503 A18 2.05698 0.00003 0.00000 0.00029 0.00036 2.05735 A19 2.17087 -0.00022 0.00000 -0.00396 -0.00425 2.16663 A20 1.67291 -0.00147 0.00000 -0.01563 -0.01589 1.65702 A21 1.51348 -0.00198 0.00000 -0.01609 -0.01608 1.49740 A22 2.10972 -0.00013 0.00000 -0.00150 -0.00172 2.10800 A23 2.13046 0.00010 0.00000 -0.00133 -0.00170 2.12876 A24 2.03260 -0.00036 0.00000 -0.00290 -0.00313 2.02947 A25 1.47462 -0.00613 0.00000 -0.07052 -0.07068 1.40394 A26 1.58819 -0.00173 0.00000 -0.01801 -0.01813 1.57005 A27 1.56216 -0.00225 0.00000 -0.02161 -0.02160 1.54056 A28 1.69971 0.00694 0.00000 0.08279 0.08285 1.78257 A29 2.10914 -0.00023 0.00000 -0.00181 -0.00215 2.10699 A30 2.12835 0.00014 0.00000 -0.00065 -0.00124 2.12711 A31 2.03482 -0.00037 0.00000 -0.00428 -0.00440 2.03042 A32 1.43629 -0.00698 0.00000 -0.08339 -0.08330 1.35299 D1 0.04814 0.00117 0.00000 0.01902 0.01904 0.06718 D2 3.01991 -0.00248 0.00000 -0.03230 -0.03226 2.98765 D3 -1.49103 0.00403 0.00000 0.04968 0.04961 -1.44142 D4 3.10020 -0.00036 0.00000 0.00042 0.00046 3.10067 D5 -0.21121 -0.00401 0.00000 -0.05090 -0.05084 -0.26205 D6 1.56104 0.00250 0.00000 0.03108 0.03104 1.59207 D7 -0.05687 -0.00124 0.00000 -0.01869 -0.01870 -0.07557 D8 -3.02745 0.00191 0.00000 0.02409 0.02412 -3.00333 D9 1.49213 -0.00404 0.00000 -0.04508 -0.04511 1.44702 D10 -3.10919 0.00029 0.00000 -0.00004 -0.00006 -3.10924 D11 0.20342 0.00344 0.00000 0.04274 0.04276 0.24618 D12 -1.56019 -0.00251 0.00000 -0.02644 -0.02647 -1.58666 D13 1.63301 0.00215 0.00000 0.03060 0.03070 1.66371 D14 -1.67152 -0.00134 0.00000 -0.01846 -0.01830 -1.68982 D15 -0.05853 0.00009 0.00000 0.00255 0.00246 -0.05607 D16 -2.01389 -0.00048 0.00000 -0.00893 -0.00868 -2.02257 D17 2.15822 -0.00030 0.00000 -0.00727 -0.00726 2.15096 D18 0.12083 0.00008 0.00000 -0.00347 -0.00333 0.11750 D19 -2.01740 -0.00046 0.00000 -0.00809 -0.00794 -2.02533 D20 2.15672 -0.00019 0.00000 -0.00595 -0.00615 2.15057 D21 0.11894 0.00011 0.00000 -0.00319 -0.00308 0.11586 D22 -1.64959 -0.00221 0.00000 -0.02331 -0.02342 -1.67300 D23 1.65584 0.00079 0.00000 0.01755 0.01745 1.67329 D24 1.95136 -0.00031 0.00000 -0.00216 -0.00234 1.94902 D25 -2.22479 -0.00056 0.00000 -0.00450 -0.00450 -2.22928 D26 1.95305 -0.00034 0.00000 -0.00210 -0.00235 1.95070 D27 -2.22314 -0.00063 0.00000 -0.00489 -0.00490 -2.22804 D28 1.52092 -0.00429 0.00000 -0.04772 -0.04780 1.47313 D29 -0.04405 -0.00108 0.00000 -0.01942 -0.01943 -0.06348 D30 -3.02564 0.00194 0.00000 0.02463 0.02473 -3.00091 D31 -1.53855 -0.00290 0.00000 -0.02941 -0.02948 -1.56803 D32 -3.10353 0.00031 0.00000 -0.00111 -0.00111 -3.10464 D33 0.19806 0.00333 0.00000 0.04294 0.04305 0.24111 D34 -1.52687 0.00466 0.00000 0.05385 0.05385 -1.47303 D35 0.04425 0.00100 0.00000 0.01789 0.01791 0.06216 D36 3.02242 -0.00248 0.00000 -0.03271 -0.03269 2.98972 D37 1.53241 0.00327 0.00000 0.03558 0.03560 1.56801 D38 3.10354 -0.00039 0.00000 -0.00038 -0.00034 3.10320 D39 -0.20148 -0.00387 0.00000 -0.05098 -0.05094 -0.25242 D40 -1.64637 -0.00179 0.00000 -0.02290 -0.02302 -1.66939 D41 1.64856 0.00108 0.00000 0.01920 0.01915 1.66771 D42 -0.05800 0.00010 0.00000 0.00276 0.00263 -0.05537 D43 1.61447 0.00250 0.00000 0.03410 0.03414 1.64861 D44 -1.68397 -0.00083 0.00000 -0.01426 -0.01418 -1.69815 Item Value Threshold Converged? Maximum Force 0.017608 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.098676 0.001800 NO RMS Displacement 0.031257 0.001200 NO Predicted change in Energy=-1.167882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009144 0.329344 0.016245 2 1 0 0.163507 1.391738 0.022392 3 6 0 -0.076402 -0.321189 1.224868 4 1 0 -0.021230 0.224700 2.146608 5 1 0 -0.378223 -1.331953 1.293851 6 6 0 -0.026916 -0.313686 -1.204191 7 1 0 0.057951 0.240857 -2.118518 8 1 0 -0.309021 -1.319848 -1.295915 9 6 0 1.775936 -2.116069 0.039155 10 1 0 1.630932 -3.182182 0.070337 11 6 0 1.769484 -1.502866 -1.196751 12 1 0 1.682414 -2.081165 -2.096028 13 1 0 2.026324 -0.493447 -1.316983 14 6 0 1.841936 -1.441151 1.234837 15 1 0 1.808106 -1.972059 2.166450 16 1 0 2.115946 -0.421618 1.285870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076348 0.000000 3 C 1.374223 2.106567 0.000000 4 H 2.132966 2.430720 1.072681 0.000000 5 H 2.128005 3.054271 1.057118 1.810472 0.000000 6 C 1.379589 2.109321 2.429574 3.393780 2.720385 7 H 2.137649 2.432933 3.392960 4.265892 3.782624 8 H 2.128738 3.051870 2.721356 3.784101 2.590719 9 C 3.027719 3.860688 2.838779 3.626343 2.613331 10 H 3.876028 4.803788 3.526076 4.318262 2.992831 11 C 2.826989 3.527634 3.266174 4.167636 3.293168 12 H 3.624034 4.342331 4.149615 5.120486 4.037180 13 H 2.568581 2.969500 3.303352 4.087135 3.647107 14 C 2.836568 3.508904 2.221359 2.660409 2.223626 15 H 3.636240 4.314721 2.676438 2.858779 2.439508 16 H 2.586871 2.949009 2.195495 2.392931 2.655118 6 7 8 9 10 6 C 0.000000 7 H 1.072714 0.000000 8 H 1.048979 1.801983 0.000000 9 C 2.836330 3.627964 2.600659 0.000000 10 H 3.549810 4.356898 3.016348 1.076381 0.000000 11 C 2.154357 2.611430 2.088902 1.379682 2.108273 12 H 2.615562 2.833933 2.277191 2.137515 2.430643 13 H 2.064177 2.248589 2.477340 2.129485 3.051277 14 C 3.273017 4.154124 3.323558 1.374599 2.105177 15 H 4.180757 5.130399 4.110424 2.132407 2.426825 16 H 3.286930 4.032875 3.654162 2.130978 3.055073 11 12 13 14 15 11 C 0.000000 12 H 1.072712 0.000000 13 H 1.048498 1.801676 0.000000 14 C 2.433449 3.395545 2.728356 0.000000 15 H 3.395991 4.265727 3.790543 1.072805 0.000000 16 H 2.729934 3.792002 2.605386 1.056945 1.809434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496738 -0.024002 -0.212250 2 1 0 2.140134 -0.050382 -1.074730 3 6 0 1.056916 -1.219905 0.302397 4 1 0 1.396346 -2.151950 -0.105921 5 1 0 0.539235 -1.269976 1.222722 6 6 0 1.066205 1.208667 0.233211 7 1 0 1.420160 2.112243 -0.223933 8 1 0 0.540660 1.319233 1.134285 9 6 0 -1.502010 0.005246 0.204571 10 1 0 -2.167887 -0.005553 1.050199 11 6 0 -1.037345 1.228964 -0.231462 12 1 0 -1.378247 2.139099 0.222576 13 1 0 -0.488553 1.330185 -1.119116 14 6 0 -1.081697 -1.203171 -0.298012 15 1 0 -1.454417 -2.124360 0.106218 16 1 0 -0.540273 -1.273335 -1.203037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6639420 3.6384646 2.2706747 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 228.6426971674 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= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000161 -0.003110 -0.000555 Ang= -0.36 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=4724326. 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) = -231.578195820 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012108823 0.003469607 0.000011075 2 1 0.003528028 -0.000602400 0.000110078 3 6 0.006438282 -0.008372469 -0.001591408 4 1 -0.000937285 0.000193431 0.000202944 5 1 -0.020519346 -0.002373163 0.001210045 6 6 0.002415977 -0.005650222 0.003294236 7 1 -0.000395728 0.000290404 -0.000028397 8 1 -0.030624663 -0.006752715 -0.002176337 9 6 0.011489311 -0.003262504 -0.000059504 10 1 -0.003820722 0.000543649 0.000114616 11 6 -0.003128539 0.005552093 0.002785152 12 1 0.000452151 -0.000325530 -0.000016756 13 1 0.032038545 0.006792404 -0.002850548 14 6 -0.007206966 0.008454707 -0.001929296 15 1 0.000366372 -0.000111804 0.000192535 16 1 0.022013407 0.002154512 0.000731565 ------------------------------------------------------------------- Cartesian Forces: Max 0.032038545 RMS 0.008727101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016947886 RMS 0.003374235 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04032 0.00199 0.00699 0.01185 0.01309 Eigenvalues --- 0.01393 0.01600 0.01769 0.02251 0.02369 Eigenvalues --- 0.02607 0.02651 0.02848 0.03005 0.03437 Eigenvalues --- 0.03775 0.04163 0.04932 0.06608 0.06761 Eigenvalues --- 0.07793 0.08274 0.08864 0.09777 0.14693 Eigenvalues --- 0.14846 0.15066 0.17326 0.27335 0.29706 Eigenvalues --- 0.30418 0.34155 0.37560 0.38684 0.39053 Eigenvalues --- 0.40306 0.40375 0.40410 0.40453 0.45060 Eigenvalues --- 0.46727 0.54503 Eigenvectors required to have negative eigenvalues: A25 A16 R12 A9 A32 1 -0.21808 -0.21681 0.20842 -0.20731 0.20251 A10 A28 D22 R10 R11 1 0.20057 -0.19914 -0.17557 -0.16740 -0.16240 RFO step: Lambda0=2.768447813D-06 Lambda=-3.07119836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03061379 RMS(Int)= 0.00068951 Iteration 2 RMS(Cart)= 0.00075709 RMS(Int)= 0.00020466 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00020466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 -0.00003 0.00000 -0.00007 -0.00007 2.03393 R2 2.59690 -0.00005 0.00000 0.00263 0.00260 2.59950 R3 2.60705 0.00011 0.00000 0.00021 0.00024 2.60729 R4 2.02707 0.00022 0.00000 0.00055 0.00055 2.02763 R5 1.99766 0.00109 0.00000 0.00258 0.00251 2.00017 R6 4.14888 0.00995 0.00000 0.07470 0.07466 4.22355 R7 4.20204 0.00895 0.00000 0.06605 0.06604 4.26809 R8 2.02714 0.00014 0.00000 0.00043 0.00043 2.02757 R9 1.98228 0.00047 0.00000 0.00110 0.00132 1.98361 R10 3.90073 0.00882 0.00000 0.07494 0.07527 3.97600 R11 3.94745 0.00768 0.00000 0.06673 0.06708 4.01453 R12 4.68149 0.01695 0.00000 0.18067 0.17997 4.86146 R13 2.03407 -0.00002 0.00000 -0.00012 -0.00012 2.03395 R14 2.60722 0.00013 0.00000 0.00020 0.00022 2.60745 R15 2.59762 0.00005 0.00000 0.00250 0.00246 2.60008 R16 2.02713 0.00015 0.00000 0.00044 0.00044 2.02757 R17 1.98137 0.00057 0.00000 0.00131 0.00159 1.98297 R18 2.02731 0.00021 0.00000 0.00048 0.00048 2.02779 R19 1.99734 0.00094 0.00000 0.00229 0.00231 1.99965 A1 2.06017 0.00015 0.00000 0.00131 0.00135 2.06152 A2 2.05689 0.00020 0.00000 0.00217 0.00220 2.05910 A3 2.16128 -0.00051 0.00000 -0.00565 -0.00598 2.15530 A4 2.10868 -0.00036 0.00000 -0.00198 -0.00229 2.10638 A5 2.12233 0.00002 0.00000 -0.00379 -0.00445 2.11788 A6 1.56801 -0.00148 0.00000 -0.01517 -0.01523 1.55278 A7 2.03219 -0.00041 0.00000 -0.00473 -0.00514 2.02706 A8 1.51882 -0.00134 0.00000 -0.01242 -0.01239 1.50643 A9 1.81270 0.00633 0.00000 0.07724 0.07727 1.88997 A10 1.32859 -0.00633 0.00000 -0.07642 -0.07659 1.25200 A11 2.10836 -0.00022 0.00000 -0.00261 -0.00288 2.10548 A12 2.12692 0.00005 0.00000 -0.00131 -0.00176 2.12516 A13 1.64699 -0.00084 0.00000 -0.01319 -0.01342 1.63357 A14 2.02929 -0.00042 0.00000 -0.00453 -0.00480 2.02449 A15 1.49046 -0.00171 0.00000 -0.01485 -0.01480 1.47566 A16 1.38197 -0.00538 0.00000 -0.06890 -0.06920 1.31277 A17 2.05503 0.00019 0.00000 0.00259 0.00264 2.05767 A18 2.05735 0.00018 0.00000 0.00183 0.00187 2.05922 A19 2.16663 -0.00051 0.00000 -0.00641 -0.00675 2.15988 A20 1.65702 -0.00138 0.00000 -0.01558 -0.01585 1.64117 A21 1.49740 -0.00173 0.00000 -0.01514 -0.01511 1.48229 A22 2.10800 -0.00023 0.00000 -0.00251 -0.00280 2.10520 A23 2.12876 0.00011 0.00000 -0.00103 -0.00146 2.12730 A24 2.02947 -0.00042 0.00000 -0.00466 -0.00496 2.02451 A25 1.40394 -0.00598 0.00000 -0.07335 -0.07349 1.33044 A26 1.57005 -0.00150 0.00000 -0.01447 -0.01457 1.55549 A27 1.54056 -0.00192 0.00000 -0.01619 -0.01619 1.52437 A28 1.78257 0.00684 0.00000 0.08081 0.08095 1.86351 A29 2.10699 -0.00036 0.00000 -0.00148 -0.00181 2.10518 A30 2.12711 0.00002 0.00000 -0.00420 -0.00498 2.12213 A31 2.03042 -0.00037 0.00000 -0.00458 -0.00490 2.02551 A32 1.35299 -0.00682 0.00000 -0.08090 -0.08091 1.27207 D1 0.06718 0.00155 0.00000 0.02497 0.02495 0.09213 D2 2.98765 -0.00259 0.00000 -0.03291 -0.03284 2.95481 D3 -1.44142 0.00398 0.00000 0.04842 0.04835 -1.39307 D4 3.10067 -0.00019 0.00000 0.00094 0.00093 3.10160 D5 -0.26205 -0.00433 0.00000 -0.05693 -0.05685 -0.31890 D6 1.59207 0.00224 0.00000 0.02440 0.02434 1.61641 D7 -0.07557 -0.00146 0.00000 -0.02282 -0.02285 -0.09842 D8 -3.00333 0.00191 0.00000 0.02569 0.02572 -2.97761 D9 1.44702 -0.00396 0.00000 -0.04807 -0.04810 1.39892 D10 -3.10924 0.00028 0.00000 0.00121 0.00118 -3.10807 D11 0.24618 0.00365 0.00000 0.04972 0.04975 0.29593 D12 -1.58666 -0.00222 0.00000 -0.02404 -0.02407 -1.61073 D13 1.66371 0.00249 0.00000 0.03417 0.03409 1.69780 D14 -1.68982 -0.00148 0.00000 -0.02098 -0.02087 -1.71069 D15 -0.05607 0.00011 0.00000 0.00310 0.00302 -0.05305 D16 -2.02257 -0.00062 0.00000 -0.00849 -0.00834 -2.03092 D17 2.15096 -0.00040 0.00000 -0.00787 -0.00775 2.14321 D18 0.11750 -0.00005 0.00000 -0.00490 -0.00480 0.11270 D19 -2.02533 -0.00059 0.00000 -0.00770 -0.00763 -2.03297 D20 2.15057 -0.00033 0.00000 -0.00704 -0.00706 2.14351 D21 0.11586 -0.00002 0.00000 -0.00465 -0.00456 0.11130 D22 -1.67300 -0.00218 0.00000 -0.02739 -0.02757 -1.70057 D23 1.67329 0.00103 0.00000 0.01885 0.01868 1.69197 D24 1.94902 -0.00020 0.00000 0.00148 0.00134 1.95036 D25 -2.22928 -0.00045 0.00000 -0.00111 -0.00116 -2.23044 D26 1.95070 -0.00022 0.00000 0.00158 0.00138 1.95208 D27 -2.22804 -0.00050 0.00000 -0.00127 -0.00132 -2.22937 D28 1.47313 -0.00420 0.00000 -0.05032 -0.05038 1.42275 D29 -0.06348 -0.00136 0.00000 -0.02327 -0.02329 -0.08677 D30 -3.00091 0.00195 0.00000 0.02607 0.02616 -2.97475 D31 -1.56803 -0.00257 0.00000 -0.02657 -0.02663 -1.59466 D32 -3.10464 0.00028 0.00000 0.00048 0.00046 -3.10418 D33 0.24111 0.00358 0.00000 0.04982 0.04992 0.29103 D34 -1.47303 0.00455 0.00000 0.05228 0.05227 -1.42076 D35 0.06216 0.00143 0.00000 0.02487 0.02484 0.08700 D36 2.98972 -0.00262 0.00000 -0.03378 -0.03373 2.95599 D37 1.56801 0.00291 0.00000 0.02854 0.02854 1.59655 D38 3.10320 -0.00021 0.00000 0.00113 0.00111 3.10431 D39 -0.25242 -0.00426 0.00000 -0.05752 -0.05746 -0.30988 D40 -1.66939 -0.00188 0.00000 -0.02693 -0.02712 -1.69651 D41 1.66771 0.00126 0.00000 0.02010 0.01997 1.68768 D42 -0.05537 0.00012 0.00000 0.00320 0.00309 -0.05229 D43 1.64861 0.00279 0.00000 0.03737 0.03723 1.68585 D44 -1.69815 -0.00109 0.00000 -0.01849 -0.01845 -1.71660 Item Value Threshold Converged? Maximum Force 0.016948 0.000450 NO RMS Force 0.003374 0.000300 NO Maximum Displacement 0.095565 0.001800 NO RMS Displacement 0.031053 0.001200 NO Predicted change in Energy=-1.122658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002614 0.303040 0.017604 2 1 0 0.204271 1.360254 0.026207 3 6 0 -0.067200 -0.353444 1.224428 4 1 0 -0.008031 0.190058 2.147670 5 1 0 -0.424483 -1.347566 1.290578 6 6 0 -0.021366 -0.341412 -1.202121 7 1 0 0.066748 0.214101 -2.115820 8 1 0 -0.352287 -1.333063 -1.296697 9 6 0 1.762212 -2.090264 0.039230 10 1 0 1.584367 -3.151244 0.073209 11 6 0 1.764944 -1.475384 -1.195988 12 1 0 1.673631 -2.054219 -2.094777 13 1 0 2.074778 -0.480425 -1.319183 14 6 0 1.832512 -1.408883 1.232496 15 1 0 1.792375 -1.936248 2.166164 16 1 0 2.166517 -0.405897 1.279229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076309 0.000000 3 C 1.375598 2.108600 0.000000 4 H 2.133088 2.432085 1.072974 0.000000 5 H 2.127763 3.053892 1.058445 1.808958 0.000000 6 C 1.379718 2.110774 2.427011 3.391716 2.718161 7 H 2.136239 2.433282 3.390767 4.264214 3.779373 8 H 2.128420 3.051850 2.719742 3.781809 2.588323 9 C 2.970616 3.785951 2.787110 3.574793 2.626615 10 H 3.799620 4.718102 3.446834 4.243044 2.961540 11 C 2.782338 3.459813 3.236343 4.134875 3.315560 12 H 3.579263 4.279745 4.115854 5.085581 4.045006 13 H 2.587409 2.949063 3.327785 4.099599 3.716059 14 C 2.784811 3.431388 2.173229 2.604180 2.258575 15 H 3.582453 4.238917 2.617280 2.786213 2.455128 16 H 2.603222 2.922287 2.235005 2.416198 2.756837 6 7 8 9 10 6 C 0.000000 7 H 1.072942 0.000000 8 H 1.049679 1.800074 0.000000 9 C 2.789370 3.581750 2.613267 0.000000 10 H 3.478505 4.291918 2.988821 1.076319 0.000000 11 C 2.115853 2.565993 2.124397 1.379801 2.109970 12 H 2.569739 2.779890 2.293762 2.136150 2.431377 13 H 2.104008 2.269181 2.572575 2.129452 3.051644 14 C 3.240944 4.118643 3.343039 1.375901 2.107450 15 H 4.144696 5.092855 4.117622 2.132716 2.428980 16 H 3.308789 4.039775 3.720134 2.130293 3.054556 11 12 13 14 15 11 C 0.000000 12 H 1.072944 0.000000 13 H 1.049341 1.799804 0.000000 14 C 2.430334 3.393000 2.726131 0.000000 15 H 3.393702 4.264228 3.787719 1.073062 0.000000 16 H 2.726126 3.787323 2.601098 1.058169 1.807930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466703 -0.023001 -0.222798 2 1 0 2.074020 -0.050654 -1.110966 3 6 0 1.032904 -1.217672 0.303367 4 1 0 1.363138 -2.150643 -0.111102 5 1 0 0.578954 -1.266247 1.258288 6 6 0 1.044392 1.208334 0.234464 7 1 0 1.389435 2.111828 -0.230129 8 1 0 0.575944 1.320467 1.167100 9 6 0 -1.471112 0.003134 0.216650 10 1 0 -2.098506 -0.011669 1.091076 11 6 0 -1.019106 1.226821 -0.232939 12 1 0 -1.352086 2.135926 0.229513 13 1 0 -0.530282 1.332316 -1.155456 14 6 0 -1.054889 -1.202330 -0.299799 15 1 0 -1.414088 -2.126208 0.111159 16 1 0 -0.579883 -1.266830 -1.243161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6429648 3.7620445 2.3275552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7967001251 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= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000148 -0.003492 -0.000505 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724461. 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) = -231.589216100 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013279062 0.004723756 -0.000449600 2 1 0.003596594 -0.000731563 0.000080994 3 6 0.008314213 -0.008695156 -0.001011053 4 1 -0.001343616 0.000361579 0.000156835 5 1 -0.018220939 -0.001966064 0.001105804 6 6 0.004305619 -0.005872039 0.002931790 7 1 -0.000867733 0.000426058 -0.000066573 8 1 -0.028859383 -0.006223632 -0.001875301 9 6 0.012948772 -0.004600144 -0.000465098 10 1 -0.003879519 0.000693240 0.000078519 11 6 -0.005049617 0.005935773 0.002529241 12 1 0.000922836 -0.000462953 -0.000051539 13 1 0.030065186 0.006139055 -0.002417519 14 6 -0.009078143 0.008767263 -0.001378692 15 1 0.000863896 -0.000289830 0.000144109 16 1 0.019560897 0.001794656 0.000688083 ------------------------------------------------------------------- Cartesian Forces: Max 0.030065186 RMS 0.008420441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015716873 RMS 0.003090566 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04018 0.00494 0.00699 0.01178 0.01299 Eigenvalues --- 0.01403 0.01599 0.01768 0.02247 0.02357 Eigenvalues --- 0.02593 0.02672 0.02866 0.02994 0.03491 Eigenvalues --- 0.03717 0.04074 0.04819 0.06522 0.06718 Eigenvalues --- 0.07696 0.08099 0.08659 0.09610 0.14572 Eigenvalues --- 0.14793 0.15017 0.17173 0.26495 0.29503 Eigenvalues --- 0.29846 0.34024 0.37615 0.38675 0.39051 Eigenvalues --- 0.40304 0.40373 0.40408 0.40451 0.44982 Eigenvalues --- 0.46705 0.54534 Eigenvectors required to have negative eigenvalues: A25 A16 A9 R12 A32 1 0.21929 0.21867 0.20517 -0.20233 -0.20019 A10 A28 D22 D43 R10 1 -0.19894 0.19690 0.17970 0.16221 0.16216 RFO step: Lambda0=3.507265894D-06 Lambda=-2.65701558D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02922941 RMS(Int)= 0.00071157 Iteration 2 RMS(Cart)= 0.00072202 RMS(Int)= 0.00023976 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00023976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03393 -0.00004 0.00000 -0.00027 -0.00027 2.03366 R2 2.59950 0.00063 0.00000 0.00560 0.00557 2.60508 R3 2.60729 0.00030 0.00000 -0.00046 -0.00042 2.60687 R4 2.02763 0.00024 0.00000 0.00075 0.00075 2.02838 R5 2.00017 0.00151 0.00000 0.00475 0.00467 2.00484 R6 4.22355 0.00841 0.00000 0.06923 0.06922 4.29277 R7 4.26809 0.00755 0.00000 0.06106 0.06107 4.32916 R8 2.02757 0.00021 0.00000 0.00066 0.00066 2.02823 R9 1.98361 0.00097 0.00000 0.00286 0.00309 1.98669 R10 3.97600 0.00804 0.00000 0.08259 0.08287 4.05887 R11 4.01453 0.00708 0.00000 0.07524 0.07556 4.09009 R12 4.86146 0.01572 0.00000 0.18519 0.18453 5.04599 R13 2.03395 -0.00004 0.00000 -0.00031 -0.00031 2.03363 R14 2.60745 0.00032 0.00000 -0.00051 -0.00048 2.60696 R15 2.60008 0.00070 0.00000 0.00530 0.00526 2.60534 R16 2.02757 0.00021 0.00000 0.00067 0.00067 2.02825 R17 1.98297 0.00097 0.00000 0.00260 0.00288 1.98585 R18 2.02779 0.00024 0.00000 0.00068 0.00068 2.02848 R19 1.99965 0.00145 0.00000 0.00491 0.00492 2.00457 A1 2.06152 0.00026 0.00000 0.00161 0.00160 2.06312 A2 2.05910 0.00028 0.00000 0.00347 0.00346 2.06256 A3 2.15530 -0.00075 0.00000 -0.00855 -0.00896 2.14633 A4 2.10638 -0.00046 0.00000 -0.00320 -0.00354 2.10284 A5 2.11788 -0.00009 0.00000 -0.00560 -0.00644 2.11143 A6 1.55278 -0.00112 0.00000 -0.01043 -0.01049 1.54229 A7 2.02706 -0.00042 0.00000 -0.00596 -0.00649 2.02056 A8 1.50643 -0.00100 0.00000 -0.00882 -0.00881 1.49762 A9 1.88997 0.00568 0.00000 0.07423 0.07428 1.96425 A10 1.25200 -0.00568 0.00000 -0.07361 -0.07379 1.17820 A11 2.10548 -0.00038 0.00000 -0.00310 -0.00341 2.10207 A12 2.12516 0.00000 0.00000 -0.00459 -0.00518 2.11998 A13 1.63357 -0.00072 0.00000 -0.01267 -0.01287 1.62070 A14 2.02449 -0.00039 0.00000 -0.00442 -0.00486 2.01963 A15 1.47566 -0.00123 0.00000 -0.00788 -0.00784 1.46782 A16 1.31277 -0.00500 0.00000 -0.06806 -0.06837 1.24439 A17 2.05767 0.00028 0.00000 0.00418 0.00419 2.06186 A18 2.05922 0.00030 0.00000 0.00242 0.00242 2.06163 A19 2.15988 -0.00079 0.00000 -0.00988 -0.01032 2.14956 A20 1.64117 -0.00114 0.00000 -0.01365 -0.01387 1.62730 A21 1.48229 -0.00129 0.00000 -0.00854 -0.00852 1.47377 A22 2.10520 -0.00040 0.00000 -0.00283 -0.00317 2.10204 A23 2.12730 0.00004 0.00000 -0.00489 -0.00553 2.12177 A24 2.02451 -0.00039 0.00000 -0.00438 -0.00485 2.01966 A25 1.33044 -0.00547 0.00000 -0.07174 -0.07195 1.25849 A26 1.55549 -0.00113 0.00000 -0.00981 -0.00990 1.54559 A27 1.52437 -0.00150 0.00000 -0.01288 -0.01290 1.51147 A28 1.86351 0.00613 0.00000 0.07775 0.07790 1.94141 A29 2.10518 -0.00046 0.00000 -0.00256 -0.00292 2.10226 A30 2.12213 -0.00012 0.00000 -0.00633 -0.00726 2.11487 A31 2.02551 -0.00036 0.00000 -0.00554 -0.00598 2.01954 A32 1.27207 -0.00610 0.00000 -0.07764 -0.07769 1.19439 D1 0.09213 0.00187 0.00000 0.03228 0.03226 0.12438 D2 2.95481 -0.00234 0.00000 -0.03186 -0.03174 2.92307 D3 -1.39307 0.00368 0.00000 0.04856 0.04848 -1.34458 D4 3.10160 -0.00011 0.00000 0.00122 0.00120 3.10280 D5 -0.31890 -0.00432 0.00000 -0.06292 -0.06279 -0.38170 D6 1.61641 0.00170 0.00000 0.01750 0.01743 1.63384 D7 -0.09842 -0.00172 0.00000 -0.02933 -0.02932 -0.12774 D8 -2.97761 0.00189 0.00000 0.02688 0.02688 -2.95073 D9 1.39892 -0.00358 0.00000 -0.04601 -0.04601 1.35291 D10 -3.10807 0.00026 0.00000 0.00183 0.00186 -3.10621 D11 0.29593 0.00387 0.00000 0.05804 0.05805 0.35398 D12 -1.61073 -0.00160 0.00000 -0.01486 -0.01483 -1.62556 D13 1.69780 0.00251 0.00000 0.03792 0.03778 1.73558 D14 -1.71069 -0.00153 0.00000 -0.02304 -0.02290 -1.73359 D15 -0.05305 0.00009 0.00000 0.00308 0.00299 -0.05006 D16 -2.03092 -0.00065 0.00000 -0.00951 -0.00948 -2.04039 D17 2.14321 -0.00034 0.00000 -0.00772 -0.00751 2.13570 D18 0.11270 -0.00008 0.00000 -0.00526 -0.00513 0.10757 D19 -2.03297 -0.00062 0.00000 -0.00863 -0.00868 -2.04165 D20 2.14351 -0.00030 0.00000 -0.00727 -0.00719 2.13631 D21 0.11130 -0.00006 0.00000 -0.00504 -0.00491 0.10638 D22 -1.70057 -0.00226 0.00000 -0.03121 -0.03124 -1.73181 D23 1.69197 0.00119 0.00000 0.02236 0.02224 1.71421 D24 1.95036 0.00012 0.00000 0.00624 0.00621 1.95658 D25 -2.23044 -0.00024 0.00000 0.00392 0.00379 -2.22666 D26 1.95208 0.00008 0.00000 0.00595 0.00592 1.95800 D27 -2.22937 -0.00029 0.00000 0.00369 0.00355 -2.22581 D28 1.42275 -0.00385 0.00000 -0.04896 -0.04898 1.37377 D29 -0.08677 -0.00167 0.00000 -0.03091 -0.03088 -0.11765 D30 -2.97475 0.00195 0.00000 0.02734 0.02739 -2.94736 D31 -1.59466 -0.00194 0.00000 -0.01763 -0.01763 -1.61229 D32 -3.10418 0.00024 0.00000 0.00042 0.00047 -3.10370 D33 0.29103 0.00386 0.00000 0.05867 0.05875 0.34977 D34 -1.42076 0.00417 0.00000 0.05219 0.05216 -1.36859 D35 0.08700 0.00178 0.00000 0.03151 0.03148 0.11848 D36 2.95599 -0.00238 0.00000 -0.03278 -0.03267 2.92332 D37 1.59655 0.00225 0.00000 0.02095 0.02093 1.61748 D38 3.10431 -0.00014 0.00000 0.00028 0.00025 3.10456 D39 -0.30988 -0.00429 0.00000 -0.06402 -0.06390 -0.37379 D40 -1.69651 -0.00208 0.00000 -0.03224 -0.03225 -1.72876 D41 1.68768 0.00138 0.00000 0.02326 0.02320 1.71088 D42 -0.05229 0.00009 0.00000 0.00311 0.00300 -0.04929 D43 1.68585 0.00278 0.00000 0.04077 0.04057 1.72641 D44 -1.71660 -0.00122 0.00000 -0.02030 -0.02024 -1.73684 Item Value Threshold Converged? Maximum Force 0.015717 0.000450 NO RMS Force 0.003091 0.000300 NO Maximum Displacement 0.095270 0.001800 NO RMS Displacement 0.029623 0.001200 NO Predicted change in Energy=-1.025533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011149 0.280315 0.017628 2 1 0 0.242220 1.331327 0.028545 3 6 0 -0.056358 -0.384574 1.223347 4 1 0 0.004636 0.157075 2.148021 5 1 0 -0.468366 -1.360169 1.286593 6 6 0 -0.017046 -0.367801 -1.199814 7 1 0 0.070731 0.187916 -2.113833 8 1 0 -0.398488 -1.342969 -1.293666 9 6 0 1.752008 -2.068324 0.038316 10 1 0 1.541350 -3.123023 0.074854 11 6 0 1.761012 -1.449050 -1.194389 12 1 0 1.669761 -2.027239 -2.094026 13 1 0 2.125193 -0.470833 -1.315980 14 6 0 1.821751 -1.377902 1.229627 15 1 0 1.777304 -1.901838 2.165444 16 1 0 2.214747 -0.393507 1.271561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076168 0.000000 3 C 1.378548 2.112111 0.000000 4 H 2.133965 2.434644 1.073371 0.000000 5 H 2.128707 3.054794 1.060914 1.807711 0.000000 6 C 1.379498 2.112610 2.423538 3.388800 2.714904 7 H 2.134294 2.434457 3.388313 4.262478 3.774929 8 H 2.126581 3.051328 2.714946 3.775957 2.581262 9 C 2.923546 3.719836 2.740347 3.529386 2.643811 10 H 3.731957 4.640164 3.372064 4.173554 2.935118 11 C 2.742573 3.395997 3.206461 4.103194 3.336659 12 H 3.540463 4.221747 4.084458 5.053596 4.055262 13 H 2.609965 2.932766 3.348849 4.109785 3.780324 14 C 2.738048 3.358190 2.124625 2.549805 2.290893 15 H 3.534715 4.168474 2.559678 2.716943 2.471602 16 H 2.623400 2.900173 2.271634 2.440474 2.851974 6 7 8 9 10 6 C 0.000000 7 H 1.073292 0.000000 8 H 1.051313 1.799013 0.000000 9 C 2.748508 3.542464 2.631530 0.000000 10 H 3.412423 4.232657 2.967223 1.076152 0.000000 11 C 2.081014 2.526279 2.164382 1.379544 2.112206 12 H 2.529559 2.732069 2.320874 2.134323 2.433367 13 H 2.147860 2.300290 2.670222 2.127290 3.051132 14 C 3.209932 4.086145 3.361204 1.378684 2.111297 15 H 4.110709 5.058821 4.124542 2.133784 2.432598 16 H 3.330054 4.049167 3.782971 2.130735 3.055459 11 12 13 14 15 11 C 0.000000 12 H 1.073301 0.000000 13 H 1.050867 1.798659 0.000000 14 C 2.425821 3.389898 2.719369 0.000000 15 H 3.390245 4.262673 3.780095 1.073423 0.000000 16 H 2.720470 3.780644 2.590245 1.060773 1.807055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441321 -0.022581 -0.233896 2 1 0 2.010313 -0.052084 -1.146867 3 6 0 1.007712 -1.216160 0.302523 4 1 0 1.329316 -2.150390 -0.116894 5 1 0 0.619762 -1.262591 1.288868 6 6 0 1.026061 1.206379 0.235392 7 1 0 1.364704 2.110338 -0.233794 8 1 0 0.618801 1.317080 1.198275 9 6 0 -1.445199 0.003410 0.229191 10 1 0 -2.032048 -0.014421 1.131075 11 6 0 -1.001236 1.224666 -0.234027 12 1 0 -1.327092 2.134459 0.232952 13 1 0 -0.576411 1.329277 -1.189487 14 6 0 -1.029718 -1.200098 -0.299687 15 1 0 -1.377456 -2.126331 0.116737 16 1 0 -0.623530 -1.259032 -1.277836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6279562 3.8763572 2.3811906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8522241568 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= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000117 -0.003855 0.000017 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724433. 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) = -231.599212538 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013761244 0.005551942 -0.000164953 2 1 0.003472861 -0.000819672 0.000048233 3 6 0.009496658 -0.008189436 -0.000767940 4 1 -0.001734746 0.000577782 0.000100708 5 1 -0.015113143 -0.001274603 0.000933406 6 6 0.004859294 -0.005096863 0.002303906 7 1 -0.001130038 0.000463796 -0.000117246 8 1 -0.025724392 -0.005660800 -0.001620154 9 6 0.013561506 -0.005501324 -0.000208455 10 1 -0.003746501 0.000806860 0.000039729 11 6 -0.005535994 0.005074551 0.001947291 12 1 0.001172910 -0.000498682 -0.000095823 13 1 0.026766068 0.005656924 -0.002087924 14 6 -0.010207338 0.008447801 -0.001017440 15 1 0.001391878 -0.000513453 0.000088161 16 1 0.016232218 0.000975177 0.000618502 ------------------------------------------------------------------- Cartesian Forces: Max 0.026766068 RMS 0.007725784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013849753 RMS 0.002672378 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04001 0.00683 0.00823 0.01170 0.01288 Eigenvalues --- 0.01411 0.01599 0.01768 0.02234 0.02351 Eigenvalues --- 0.02575 0.02670 0.02880 0.02980 0.03465 Eigenvalues --- 0.03753 0.03992 0.04692 0.06383 0.06731 Eigenvalues --- 0.07582 0.07898 0.08415 0.09417 0.14436 Eigenvalues --- 0.14711 0.14942 0.16995 0.25592 0.28974 Eigenvalues --- 0.29523 0.33898 0.37665 0.38666 0.39048 Eigenvalues --- 0.40303 0.40372 0.40406 0.40448 0.44904 Eigenvalues --- 0.46680 0.54578 Eigenvectors required to have negative eigenvalues: A16 A25 A9 A32 A10 1 0.22004 0.22002 0.20402 -0.19892 -0.19827 A28 R12 D22 D40 D43 1 0.19570 -0.19442 0.18325 0.16573 0.16497 RFO step: Lambda0=1.108178671D-06 Lambda=-2.09758031D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02672607 RMS(Int)= 0.00074401 Iteration 2 RMS(Cart)= 0.00067316 RMS(Int)= 0.00030519 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00030519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03366 -0.00005 0.00000 -0.00044 -0.00044 2.03323 R2 2.60508 0.00090 0.00000 0.00619 0.00612 2.61120 R3 2.60687 0.00078 0.00000 0.00115 0.00122 2.60809 R4 2.02838 0.00028 0.00000 0.00098 0.00098 2.02936 R5 2.00484 0.00171 0.00000 0.00630 0.00619 2.01103 R6 4.29277 0.00670 0.00000 0.06344 0.06340 4.35616 R7 4.32916 0.00598 0.00000 0.05544 0.05546 4.38462 R8 2.02823 0.00025 0.00000 0.00096 0.00096 2.02919 R9 1.98669 0.00168 0.00000 0.00622 0.00647 1.99316 R10 4.05887 0.00726 0.00000 0.09367 0.09394 4.15281 R11 4.09009 0.00645 0.00000 0.08705 0.08735 4.17744 R12 5.04599 0.01385 0.00000 0.19093 0.19034 5.23633 R13 2.03363 -0.00006 0.00000 -0.00049 -0.00049 2.03314 R14 2.60696 0.00080 0.00000 0.00127 0.00134 2.60830 R15 2.60534 0.00103 0.00000 0.00609 0.00602 2.61135 R16 2.02825 0.00025 0.00000 0.00097 0.00097 2.02922 R17 1.98585 0.00177 0.00000 0.00649 0.00678 1.99264 R18 2.02848 0.00027 0.00000 0.00090 0.00090 2.02938 R19 2.00457 0.00159 0.00000 0.00606 0.00604 2.01061 A1 2.06312 0.00033 0.00000 0.00224 0.00214 2.06526 A2 2.06256 0.00031 0.00000 0.00365 0.00356 2.06612 A3 2.14633 -0.00093 0.00000 -0.01147 -0.01201 2.13432 A4 2.10284 -0.00058 0.00000 -0.00371 -0.00414 2.09870 A5 2.11143 -0.00021 0.00000 -0.01091 -0.01204 2.09940 A6 1.54229 -0.00052 0.00000 -0.00142 -0.00140 1.54090 A7 2.02056 -0.00039 0.00000 -0.00645 -0.00722 2.01334 A8 1.49762 -0.00053 0.00000 -0.00241 -0.00246 1.49516 A9 1.96425 0.00452 0.00000 0.06751 0.06766 2.03191 A10 1.17820 -0.00456 0.00000 -0.06733 -0.06760 1.11060 A11 2.10207 -0.00042 0.00000 -0.00448 -0.00486 2.09721 A12 2.11998 -0.00001 0.00000 -0.00532 -0.00598 2.11400 A13 1.62070 -0.00048 0.00000 -0.01150 -0.01162 1.60908 A14 2.01963 -0.00044 0.00000 -0.00624 -0.00679 2.01284 A15 1.46782 -0.00075 0.00000 -0.00235 -0.00231 1.46551 A16 1.24439 -0.00403 0.00000 -0.06512 -0.06535 1.17904 A17 2.06186 0.00031 0.00000 0.00428 0.00419 2.06605 A18 2.06163 0.00037 0.00000 0.00286 0.00276 2.06439 A19 2.14956 -0.00095 0.00000 -0.01253 -0.01308 2.13648 A20 1.62730 -0.00084 0.00000 -0.01276 -0.01290 1.61440 A21 1.47377 -0.00080 0.00000 -0.00287 -0.00285 1.47092 A22 2.10204 -0.00044 0.00000 -0.00438 -0.00477 2.09726 A23 2.12177 0.00003 0.00000 -0.00529 -0.00599 2.11578 A24 2.01966 -0.00044 0.00000 -0.00642 -0.00701 2.01265 A25 1.25849 -0.00442 0.00000 -0.06835 -0.06848 1.19001 A26 1.54559 -0.00058 0.00000 -0.00116 -0.00117 1.54441 A27 1.51147 -0.00092 0.00000 -0.00560 -0.00567 1.50580 A28 1.94141 0.00496 0.00000 0.07156 0.07182 2.01323 A29 2.10226 -0.00059 0.00000 -0.00311 -0.00356 2.09870 A30 2.11487 -0.00022 0.00000 -0.01150 -0.01274 2.10213 A31 2.01954 -0.00034 0.00000 -0.00640 -0.00713 2.01241 A32 1.19439 -0.00489 0.00000 -0.07103 -0.07121 1.12318 D1 0.12438 0.00213 0.00000 0.04229 0.04221 0.16659 D2 2.92307 -0.00200 0.00000 -0.03127 -0.03108 2.89199 D3 -1.34458 0.00301 0.00000 0.04562 0.04552 -1.29906 D4 3.10280 -0.00001 0.00000 0.00227 0.00220 3.10501 D5 -0.38170 -0.00414 0.00000 -0.07130 -0.07108 -0.45278 D6 1.63384 0.00086 0.00000 0.00559 0.00552 1.63936 D7 -0.12774 -0.00183 0.00000 -0.03637 -0.03636 -0.16410 D8 -2.95073 0.00151 0.00000 0.02464 0.02461 -2.92612 D9 1.35291 -0.00299 0.00000 -0.04582 -0.04575 1.30716 D10 -3.10621 0.00031 0.00000 0.00377 0.00379 -3.10242 D11 0.35398 0.00365 0.00000 0.06478 0.06476 0.41874 D12 -1.62556 -0.00085 0.00000 -0.00568 -0.00560 -1.63116 D13 1.73558 0.00248 0.00000 0.04285 0.04247 1.77805 D14 -1.73359 -0.00150 0.00000 -0.02686 -0.02676 -1.76035 D15 -0.05006 0.00008 0.00000 0.00316 0.00307 -0.04699 D16 -2.04039 -0.00070 0.00000 -0.00891 -0.00902 -2.04941 D17 2.13570 -0.00021 0.00000 -0.00551 -0.00519 2.13051 D18 0.10757 -0.00011 0.00000 -0.00573 -0.00558 0.10200 D19 -2.04165 -0.00069 0.00000 -0.00833 -0.00852 -2.05017 D20 2.13631 -0.00020 0.00000 -0.00567 -0.00543 2.13089 D21 0.10638 -0.00009 0.00000 -0.00550 -0.00535 0.10103 D22 -1.73181 -0.00203 0.00000 -0.03365 -0.03370 -1.76551 D23 1.71421 0.00117 0.00000 0.02436 0.02416 1.73838 D24 1.95658 0.00027 0.00000 0.01111 0.01121 1.96778 D25 -2.22666 -0.00011 0.00000 0.00765 0.00744 -2.21921 D26 1.95800 0.00023 0.00000 0.01103 0.01111 1.96911 D27 -2.22581 -0.00016 0.00000 0.00763 0.00741 -2.21840 D28 1.37377 -0.00322 0.00000 -0.04862 -0.04858 1.32518 D29 -0.11765 -0.00179 0.00000 -0.03779 -0.03777 -0.15542 D30 -2.94736 0.00155 0.00000 0.02480 0.02482 -2.92254 D31 -1.61229 -0.00111 0.00000 -0.00789 -0.00783 -1.62012 D32 -3.10370 0.00031 0.00000 0.00295 0.00298 -3.10073 D33 0.34977 0.00365 0.00000 0.06554 0.06557 0.41534 D34 -1.36859 0.00345 0.00000 0.04945 0.04940 -1.31919 D35 0.11848 0.00207 0.00000 0.04249 0.04241 0.16089 D36 2.92332 -0.00204 0.00000 -0.03242 -0.03223 2.89109 D37 1.61748 0.00134 0.00000 0.00884 0.00881 1.62629 D38 3.10456 -0.00004 0.00000 0.00188 0.00181 3.10637 D39 -0.37379 -0.00415 0.00000 -0.07303 -0.07282 -0.44661 D40 -1.72876 -0.00186 0.00000 -0.03421 -0.03427 -1.76303 D41 1.71088 0.00134 0.00000 0.02526 0.02510 1.73598 D42 -0.04929 0.00007 0.00000 0.00310 0.00299 -0.04629 D43 1.72641 0.00267 0.00000 0.04560 0.04517 1.77158 D44 -1.73684 -0.00130 0.00000 -0.02529 -0.02523 -1.76208 Item Value Threshold Converged? Maximum Force 0.013850 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.098350 0.001800 NO RMS Displacement 0.027048 0.001200 NO Predicted change in Energy=-8.725217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013747 0.263378 0.017019 2 1 0 0.274086 1.307295 0.027111 3 6 0 -0.043873 -0.409761 1.222382 4 1 0 0.015774 0.131806 2.147793 5 1 0 -0.510455 -1.364340 1.282242 6 6 0 -0.016357 -0.393511 -1.196398 7 1 0 0.066703 0.160912 -2.112239 8 1 0 -0.446624 -1.352244 -1.286787 9 6 0 1.747936 -2.051940 0.036935 10 1 0 1.504700 -3.099361 0.072903 11 6 0 1.760798 -1.423316 -1.191790 12 1 0 1.673835 -1.999637 -2.093662 13 1 0 2.177238 -0.461758 -1.309539 14 6 0 1.809105 -1.352752 1.227292 15 1 0 1.764148 -1.875207 2.164460 16 1 0 2.260841 -0.390161 1.264504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075937 0.000000 3 C 1.381787 2.116141 0.000000 4 H 2.134833 2.438400 1.073890 0.000000 5 H 2.127214 3.054258 1.064191 1.806806 0.000000 6 C 1.380141 2.115200 2.418991 3.385352 2.707452 7 H 2.132380 2.435984 3.384906 4.260436 3.765900 8 H 2.126520 3.052687 2.710426 3.769954 2.569850 9 C 2.892837 3.668351 2.704185 3.496406 2.669066 10 H 3.678869 4.575492 3.309581 4.118556 2.921240 11 C 2.712627 3.339502 3.179994 4.076314 3.359003 12 H 3.511709 4.170464 4.058863 5.028136 4.070804 13 H 2.639370 2.922015 3.368481 4.120363 3.841311 14 C 2.701841 3.297358 2.079130 2.503451 2.320239 15 H 3.499850 4.113012 2.510774 2.661802 2.492611 16 H 2.651936 2.891314 2.305183 2.468396 2.937588 6 7 8 9 10 6 C 0.000000 7 H 1.073800 0.000000 8 H 1.054737 1.798476 0.000000 9 C 2.717394 3.513147 2.656672 0.000000 10 H 3.353560 4.179959 2.951074 1.075893 0.000000 11 C 2.053972 2.495388 2.210608 1.380254 2.115221 12 H 2.498293 2.692802 2.359345 2.132526 2.435570 13 H 2.197570 2.342306 2.770944 2.127434 3.052933 14 C 3.182252 4.059508 3.377707 1.381867 2.115637 15 H 4.081788 5.031625 4.131841 2.134915 2.437309 16 H 3.352862 4.064519 3.842533 2.128734 3.054739 11 12 13 14 15 11 C 0.000000 12 H 1.073815 0.000000 13 H 1.054457 1.798147 0.000000 14 C 2.420594 3.386073 2.713836 0.000000 15 H 3.386537 4.260897 3.773216 1.073901 0.000000 16 H 2.711243 3.769916 2.576396 1.063970 1.806098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424126 -0.020068 -0.244953 2 1 0 1.953402 -0.047715 -1.181298 3 6 0 0.986899 -1.213733 0.296648 4 1 0 1.304082 -2.148247 -0.126812 5 1 0 0.667807 -1.257935 1.310910 6 6 0 1.009950 1.204450 0.238579 7 1 0 1.343223 2.110731 -0.231134 8 1 0 0.663630 1.310611 1.229165 9 6 0 -1.427436 0.003047 0.241428 10 1 0 -1.972137 -0.015269 1.169066 11 6 0 -0.988058 1.220761 -0.237341 12 1 0 -1.309645 2.132289 0.230396 13 1 0 -0.627023 1.322633 -1.222814 14 6 0 -1.006389 -1.199091 -0.294428 15 1 0 -1.345593 -2.127180 0.126114 16 1 0 -0.672292 -1.252111 -1.303190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193481 3.9652237 2.4248833 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 231.6417880755 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000119 -0.004159 -0.000483 Ang= -0.48 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=4724507. 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) = -231.607681486 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012557395 0.005519473 -0.000780927 2 1 0.003100471 -0.000809282 -0.000052287 3 6 0.009125881 -0.007428314 -0.000158958 4 1 -0.001892199 0.000733938 0.000024472 5 1 -0.011173569 -0.000676429 0.001031217 6 6 0.004094103 -0.003383961 0.001697987 7 1 -0.001157213 0.000446685 -0.000163699 8 1 -0.020965550 -0.004578584 -0.001066095 9 6 0.012471239 -0.005456254 -0.000835216 10 1 -0.003354906 0.000812565 -0.000081564 11 6 -0.004641676 0.003425914 0.001464811 12 1 0.001179795 -0.000484437 -0.000137377 13 1 0.021773411 0.004460963 -0.001377231 14 6 -0.009727124 0.007681314 -0.000368993 15 1 0.001627973 -0.000715121 0.000011719 16 1 0.012096759 0.000451530 0.000792139 ------------------------------------------------------------------- Cartesian Forces: Max 0.021773411 RMS 0.006450581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011066595 RMS 0.002129601 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03971 0.00687 0.01125 0.01160 0.01275 Eigenvalues --- 0.01411 0.01598 0.01772 0.02216 0.02334 Eigenvalues --- 0.02554 0.02648 0.02876 0.02955 0.03404 Eigenvalues --- 0.03817 0.03909 0.04555 0.06221 0.06752 Eigenvalues --- 0.07445 0.07680 0.08148 0.09203 0.14290 Eigenvalues --- 0.14581 0.14823 0.16788 0.24701 0.28262 Eigenvalues --- 0.29331 0.33785 0.37661 0.38656 0.39044 Eigenvalues --- 0.40301 0.40371 0.40403 0.40445 0.44841 Eigenvalues --- 0.46653 0.54638 Eigenvectors required to have negative eigenvalues: A16 A25 A9 A32 A10 1 -0.21334 -0.21247 -0.21099 0.20609 0.20567 A28 D22 D43 D13 R12 1 -0.20304 -0.18241 -0.17231 -0.16963 0.16689 RFO step: Lambda0=5.669028717D-05 Lambda=-1.45138233D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.02457554 RMS(Int)= 0.00073364 Iteration 2 RMS(Cart)= 0.00069415 RMS(Int)= 0.00034685 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00034685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 -0.00004 0.00000 -0.00046 -0.00046 2.03277 R2 2.61120 0.00172 0.00000 0.00493 0.00486 2.61605 R3 2.60809 0.00063 0.00000 0.00516 0.00524 2.61332 R4 2.02936 0.00029 0.00000 0.00144 0.00144 2.03080 R5 2.01103 0.00157 0.00000 0.00809 0.00797 2.01900 R6 4.35616 0.00482 0.00000 0.06093 0.06090 4.41706 R7 4.38462 0.00424 0.00000 0.05250 0.05253 4.43715 R8 2.02919 0.00028 0.00000 0.00103 0.00103 2.03022 R9 1.99316 0.00199 0.00000 0.00849 0.00878 2.00195 R10 4.15281 0.00626 0.00000 0.10070 0.10101 4.25382 R11 4.17744 0.00562 0.00000 0.09492 0.09527 4.27272 R12 5.23633 0.01107 0.00000 0.20251 0.20181 5.43814 R13 2.03314 -0.00004 0.00000 -0.00048 -0.00048 2.03267 R14 2.60830 0.00057 0.00000 0.00498 0.00506 2.61336 R15 2.61135 0.00182 0.00000 0.00493 0.00485 2.61620 R16 2.02922 0.00028 0.00000 0.00102 0.00102 2.03024 R17 1.99264 0.00198 0.00000 0.00871 0.00905 2.00168 R18 2.02938 0.00029 0.00000 0.00138 0.00138 2.03076 R19 2.01061 0.00155 0.00000 0.00790 0.00787 2.01848 A1 2.06526 0.00032 0.00000 0.00255 0.00232 2.06758 A2 2.06612 0.00021 0.00000 0.00204 0.00184 2.06796 A3 2.13432 -0.00090 0.00000 -0.01297 -0.01361 2.12071 A4 2.09870 -0.00066 0.00000 -0.00522 -0.00566 2.09304 A5 2.09940 -0.00024 0.00000 -0.01261 -0.01367 2.08573 A6 1.54090 -0.00009 0.00000 0.00625 0.00631 1.54721 A7 2.01334 -0.00036 0.00000 -0.00749 -0.00827 2.00507 A8 1.49516 -0.00019 0.00000 0.00606 0.00603 1.50119 A9 2.03191 0.00327 0.00000 0.05032 0.05049 2.08240 A10 1.11060 -0.00332 0.00000 -0.05089 -0.05114 1.05946 A11 2.09721 -0.00036 0.00000 -0.00587 -0.00642 2.09079 A12 2.11400 -0.00017 0.00000 -0.00972 -0.01059 2.10341 A13 1.60908 -0.00019 0.00000 -0.00949 -0.00950 1.59958 A14 2.01284 -0.00032 0.00000 -0.00692 -0.00774 2.00510 A15 1.46551 -0.00020 0.00000 0.00080 0.00077 1.46628 A16 1.17904 -0.00269 0.00000 -0.06836 -0.06869 1.11035 A17 2.06605 0.00017 0.00000 0.00226 0.00206 2.06811 A18 2.06439 0.00036 0.00000 0.00323 0.00300 2.06739 A19 2.13648 -0.00088 0.00000 -0.01371 -0.01437 2.12211 A20 1.61440 -0.00048 0.00000 -0.01046 -0.01050 1.60390 A21 1.47092 -0.00027 0.00000 -0.00007 -0.00012 1.47080 A22 2.09726 -0.00038 0.00000 -0.00568 -0.00623 2.09103 A23 2.11578 -0.00016 0.00000 -0.00976 -0.01068 2.10510 A24 2.01265 -0.00031 0.00000 -0.00708 -0.00792 2.00473 A25 1.19001 -0.00298 0.00000 -0.07106 -0.07131 1.11870 A26 1.54441 -0.00015 0.00000 0.00591 0.00595 1.55036 A27 1.50580 -0.00050 0.00000 0.00415 0.00409 1.50989 A28 2.01323 0.00363 0.00000 0.05530 0.05557 2.06880 A29 2.09870 -0.00070 0.00000 -0.00504 -0.00553 2.09317 A30 2.10213 -0.00025 0.00000 -0.01355 -0.01471 2.08742 A31 2.01241 -0.00030 0.00000 -0.00744 -0.00828 2.00413 A32 1.12318 -0.00358 0.00000 -0.05467 -0.05486 1.06832 D1 0.16659 0.00217 0.00000 0.05186 0.05176 0.21835 D2 2.89199 -0.00140 0.00000 -0.01985 -0.01962 2.87238 D3 -1.29906 0.00238 0.00000 0.04067 0.04061 -1.25845 D4 3.10501 0.00011 0.00000 0.00399 0.00390 3.10891 D5 -0.45278 -0.00346 0.00000 -0.06772 -0.06748 -0.52026 D6 1.63936 0.00033 0.00000 -0.00721 -0.00726 1.63210 D7 -0.16410 -0.00167 0.00000 -0.04290 -0.04282 -0.20692 D8 -2.92612 0.00102 0.00000 0.02798 0.02792 -2.89820 D9 1.30716 -0.00201 0.00000 -0.04736 -0.04725 1.25991 D10 -3.10242 0.00038 0.00000 0.00494 0.00500 -3.09742 D11 0.41874 0.00306 0.00000 0.07582 0.07574 0.49448 D12 -1.63116 0.00004 0.00000 0.00048 0.00057 -1.63059 D13 1.77805 0.00213 0.00000 0.03685 0.03645 1.81450 D14 -1.76035 -0.00135 0.00000 -0.03092 -0.03080 -1.79115 D15 -0.04699 0.00001 0.00000 0.00003 0.00000 -0.04700 D16 -2.04941 -0.00061 0.00000 -0.00278 -0.00284 -2.05225 D17 2.13051 0.00003 0.00000 0.00361 0.00392 2.13443 D18 0.10200 0.00001 0.00000 0.00087 0.00096 0.10295 D19 -2.05017 -0.00062 0.00000 -0.00214 -0.00226 -2.05243 D20 2.13089 0.00004 0.00000 0.00375 0.00406 2.13495 D21 0.10103 0.00003 0.00000 0.00108 0.00118 0.10222 D22 -1.76551 -0.00158 0.00000 -0.04235 -0.04225 -1.80776 D23 1.73838 0.00100 0.00000 0.02505 0.02490 1.76328 D24 1.96778 0.00037 0.00000 0.01999 0.02025 1.98803 D25 -2.21921 0.00002 0.00000 0.01502 0.01475 -2.20446 D26 1.96911 0.00031 0.00000 0.01984 0.02010 1.98921 D27 -2.21840 -0.00002 0.00000 0.01508 0.01482 -2.20359 D28 1.32518 -0.00223 0.00000 -0.05040 -0.05031 1.27487 D29 -0.15542 -0.00165 0.00000 -0.04430 -0.04422 -0.19964 D30 -2.92254 0.00107 0.00000 0.02776 0.02774 -2.89480 D31 -1.62012 -0.00021 0.00000 -0.00177 -0.00170 -1.62183 D32 -3.10073 0.00038 0.00000 0.00433 0.00439 -3.09633 D33 0.41534 0.00310 0.00000 0.07639 0.07635 0.49169 D34 -1.31919 0.00274 0.00000 0.04469 0.04467 -1.27452 D35 0.16089 0.00213 0.00000 0.05338 0.05328 0.21417 D36 2.89109 -0.00143 0.00000 -0.02138 -0.02114 2.86995 D37 1.62629 0.00070 0.00000 -0.00400 -0.00402 1.62228 D38 3.10637 0.00009 0.00000 0.00469 0.00459 3.11096 D39 -0.44661 -0.00347 0.00000 -0.07006 -0.06983 -0.51644 D40 -1.76303 -0.00147 0.00000 -0.04303 -0.04292 -1.80595 D41 1.73598 0.00113 0.00000 0.02542 0.02530 1.76128 D42 -0.04629 0.00000 0.00000 -0.00008 -0.00014 -0.04643 D43 1.77158 0.00227 0.00000 0.03924 0.03880 1.81038 D44 -1.76208 -0.00121 0.00000 -0.03137 -0.03128 -1.79335 Item Value Threshold Converged? Maximum Force 0.011067 0.000450 NO RMS Force 0.002130 0.000300 NO Maximum Displacement 0.104211 0.001800 NO RMS Displacement 0.024977 0.001200 NO Predicted change in Energy=-6.581133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009893 0.251966 0.015071 2 1 0 0.299407 1.287961 0.018755 3 6 0 -0.034990 -0.424855 1.221861 4 1 0 0.016956 0.122061 2.145473 5 1 0 -0.547383 -1.360473 1.281654 6 6 0 -0.015983 -0.421343 -1.192584 7 1 0 0.061247 0.128714 -2.112197 8 1 0 -0.498322 -1.361001 -1.274366 9 6 0 1.750277 -2.040756 0.034626 10 1 0 1.474550 -3.080038 0.064118 11 6 0 1.760808 -1.395433 -1.188460 12 1 0 1.679212 -1.966936 -2.094532 13 1 0 2.232384 -0.453201 -1.297172 14 6 0 1.799885 -1.337445 1.226077 15 1 0 1.761776 -1.864501 2.161809 16 1 0 2.301884 -0.395316 1.262095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.384356 2.119676 0.000000 4 H 2.134370 2.441727 1.074652 0.000000 5 H 2.124793 3.053878 1.068411 1.806258 0.000000 6 C 1.382912 2.118616 2.414522 3.382158 2.699297 7 H 2.131455 2.437525 3.381071 4.257905 3.755840 8 H 2.126639 3.053774 2.705955 3.763016 2.556491 9 C 2.878523 3.631203 2.684742 3.483942 2.701316 10 H 3.640038 4.523543 3.266355 4.087794 2.920190 11 C 2.688516 3.285372 3.158569 4.056959 3.380893 12 H 3.487202 4.118761 4.039178 5.010453 4.089517 13 H 2.675576 2.915426 3.389293 4.134108 3.898793 14 C 2.682692 3.256043 2.049293 2.480783 2.348038 15 H 3.486691 4.082796 2.486856 2.644067 2.522089 16 H 2.688358 2.896418 2.337407 2.503783 3.008360 6 7 8 9 10 6 C 0.000000 7 H 1.074344 0.000000 8 H 1.059385 1.798424 0.000000 9 C 2.692251 3.488304 2.689186 0.000000 10 H 3.296915 4.126725 2.939192 1.075641 0.000000 11 C 2.026291 2.462685 2.261025 1.382929 2.118677 12 H 2.464965 2.647616 2.404471 2.131622 2.437345 13 H 2.251023 2.390967 2.877738 2.127543 3.054127 14 C 3.160148 4.039375 3.396251 1.384436 2.119580 15 H 4.061414 5.013166 4.143532 2.134504 2.441380 16 H 3.376187 4.084227 3.899659 2.125658 3.054073 11 12 13 14 15 11 C 0.000000 12 H 1.074355 0.000000 13 H 1.059246 1.798103 0.000000 14 C 2.415549 3.381902 2.708454 0.000000 15 H 3.382947 4.258374 3.765340 1.074632 0.000000 16 H 2.701522 3.758278 2.560865 1.068133 1.805465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415262 -0.017098 -0.255710 2 1 0 1.903495 -0.037703 -1.214001 3 6 0 0.974984 -1.212431 0.286302 4 1 0 1.295429 -2.145006 -0.140893 5 1 0 0.717926 -1.257333 1.322355 6 6 0 0.993627 1.201641 0.243634 7 1 0 1.320686 2.112018 -0.223767 8 1 0 0.713490 1.298412 1.260716 9 6 0 -1.417841 0.004584 0.253163 10 1 0 -1.918862 -0.007904 1.204912 11 6 0 -0.973404 1.216686 -0.242596 12 1 0 -1.288892 2.132088 0.222963 13 1 0 -0.681217 1.310322 -1.256430 14 6 0 -0.993158 -1.198419 -0.284507 15 1 0 -1.333638 -2.125236 0.139661 16 1 0 -0.725244 -1.249442 -1.317235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6147158 4.0221540 2.4556926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0934066491 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000079 -0.004459 -0.000239 Ang= -0.51 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=4724566. 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) = -231.614053219 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009458441 0.004306256 0.000055271 2 1 0.002461947 -0.000668864 -0.000057044 3 6 0.005284170 -0.005171120 -0.000358912 4 1 -0.001209185 0.000499970 -0.000063007 5 1 -0.006553914 0.000040980 0.001123853 6 6 0.004025064 -0.002357726 0.000556794 7 1 -0.001371589 0.000498424 -0.000241948 8 1 -0.015203588 -0.003420685 -0.000623959 9 6 0.009449497 -0.004291966 0.000059591 10 1 -0.002686683 0.000688967 -0.000065785 11 6 -0.004455706 0.002515041 0.000308296 12 1 0.001383554 -0.000546497 -0.000212513 13 1 0.015799326 0.003229774 -0.000795385 14 6 -0.005621314 0.005326098 -0.000604656 15 1 0.000938664 -0.000504793 -0.000055897 16 1 0.007218199 -0.000143860 0.000975301 ------------------------------------------------------------------- Cartesian Forces: Max 0.015799326 RMS 0.004568734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007964641 RMS 0.001479376 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03956 0.00684 0.01148 0.01258 0.01315 Eigenvalues --- 0.01472 0.01594 0.01796 0.02208 0.02340 Eigenvalues --- 0.02540 0.02623 0.02869 0.02933 0.03312 Eigenvalues --- 0.03739 0.03879 0.04417 0.06050 0.06729 Eigenvalues --- 0.07261 0.07499 0.07845 0.08979 0.14141 Eigenvalues --- 0.14389 0.14649 0.16562 0.23911 0.27521 Eigenvalues --- 0.29189 0.33651 0.37585 0.38647 0.39040 Eigenvalues --- 0.40300 0.40370 0.40403 0.40443 0.44799 Eigenvalues --- 0.46623 0.54703 Eigenvectors required to have negative eigenvalues: A16 A25 A9 A10 A32 1 -0.21714 -0.21568 -0.20856 0.20367 0.20347 A28 D22 D43 D13 D40 1 -0.20069 -0.18632 -0.17273 -0.16998 -0.16968 RFO step: Lambda0=2.707456838D-06 Lambda=-8.01170619D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.02343489 RMS(Int)= 0.00072811 Iteration 2 RMS(Cart)= 0.00062119 RMS(Int)= 0.00037843 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00037843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03277 0.00002 0.00000 -0.00020 -0.00020 2.03256 R2 2.61605 0.00134 0.00000 0.00909 0.00904 2.62510 R3 2.61332 0.00114 0.00000 0.00313 0.00317 2.61650 R4 2.03080 0.00014 0.00000 0.00145 0.00145 2.03225 R5 2.01900 0.00065 0.00000 0.00646 0.00636 2.02536 R6 4.41706 0.00321 0.00000 0.05220 0.05221 4.46927 R7 4.43715 0.00278 0.00000 0.04371 0.04380 4.48095 R8 2.03022 0.00036 0.00000 0.00156 0.00156 2.03178 R9 2.00195 0.00193 0.00000 0.01073 0.01090 2.01285 R10 4.25382 0.00449 0.00000 0.11424 0.11439 4.36820 R11 4.27272 0.00401 0.00000 0.10556 0.10575 4.37847 R12 5.43814 0.00796 0.00000 0.20185 0.20141 5.63955 R13 2.03267 0.00002 0.00000 -0.00025 -0.00025 2.03242 R14 2.61336 0.00112 0.00000 0.00312 0.00316 2.61652 R15 2.61620 0.00139 0.00000 0.00888 0.00883 2.62503 R16 2.03024 0.00036 0.00000 0.00154 0.00154 2.03178 R17 2.00168 0.00185 0.00000 0.01053 0.01077 2.01246 R18 2.03076 0.00017 0.00000 0.00150 0.00150 2.03226 R19 2.01848 0.00072 0.00000 0.00694 0.00692 2.02540 A1 2.06758 0.00018 0.00000 -0.00092 -0.00127 2.06632 A2 2.06796 0.00007 0.00000 0.00102 0.00070 2.06867 A3 2.12071 -0.00060 0.00000 -0.01168 -0.01232 2.10839 A4 2.09304 -0.00056 0.00000 -0.00911 -0.00946 2.08359 A5 2.08573 0.00001 0.00000 -0.00789 -0.00884 2.07689 A6 1.54721 0.00004 0.00000 0.00905 0.00899 1.55620 A7 2.00507 -0.00035 0.00000 -0.00929 -0.00978 1.99529 A8 1.50119 -0.00008 0.00000 -0.00057 -0.00049 1.50069 A9 2.08240 0.00181 0.00000 0.04526 0.04530 2.12771 A10 1.05946 -0.00184 0.00000 -0.04631 -0.04644 1.01302 A11 2.09079 -0.00020 0.00000 -0.00587 -0.00661 2.08418 A12 2.10341 -0.00046 0.00000 -0.01709 -0.01813 2.08528 A13 1.59958 0.00010 0.00000 -0.00633 -0.00614 1.59344 A14 2.00510 -0.00018 0.00000 -0.00783 -0.00901 1.99609 A15 1.46628 0.00017 0.00000 0.01689 0.01679 1.48307 A16 1.11035 -0.00173 0.00000 -0.06017 -0.06058 1.04977 A17 2.06811 0.00005 0.00000 0.00181 0.00144 2.06955 A18 2.06739 0.00019 0.00000 -0.00021 -0.00060 2.06678 A19 2.12211 -0.00058 0.00000 -0.01343 -0.01412 2.10799 A20 1.60390 -0.00015 0.00000 -0.00660 -0.00644 1.59746 A21 1.47080 0.00010 0.00000 0.01599 0.01584 1.48664 A22 2.09103 -0.00021 0.00000 -0.00562 -0.00644 2.08459 A23 2.10510 -0.00047 0.00000 -0.01846 -0.01964 2.08546 A24 2.00473 -0.00017 0.00000 -0.00816 -0.00947 1.99526 A25 1.11870 -0.00195 0.00000 -0.06403 -0.06441 1.05429 A26 1.55036 -0.00001 0.00000 0.00848 0.00838 1.55874 A27 1.50989 -0.00034 0.00000 -0.00705 -0.00700 1.50289 A28 2.06880 0.00205 0.00000 0.05037 0.05049 2.11930 A29 2.09317 -0.00061 0.00000 -0.00903 -0.00933 2.08385 A30 2.08742 0.00001 0.00000 -0.00848 -0.00950 2.07791 A31 2.00413 -0.00028 0.00000 -0.00779 -0.00817 1.99596 A32 1.06832 -0.00203 0.00000 -0.05006 -0.05013 1.01819 D1 0.21835 0.00153 0.00000 0.05171 0.05162 0.26998 D2 2.87238 -0.00064 0.00000 -0.01114 -0.01095 2.86143 D3 -1.25845 0.00155 0.00000 0.04641 0.04637 -1.21209 D4 3.10891 -0.00008 0.00000 -0.00107 -0.00109 3.10781 D5 -0.52026 -0.00225 0.00000 -0.06393 -0.06366 -0.58392 D6 1.63210 -0.00005 0.00000 -0.00637 -0.00635 1.62575 D7 -0.20692 -0.00154 0.00000 -0.05754 -0.05738 -0.26429 D8 -2.89820 0.00065 0.00000 0.02253 0.02236 -2.87584 D9 1.25991 -0.00129 0.00000 -0.04152 -0.04136 1.21855 D10 -3.09742 0.00006 0.00000 -0.00448 -0.00431 -3.10173 D11 0.49448 0.00224 0.00000 0.07559 0.07543 0.56991 D12 -1.63059 0.00031 0.00000 0.01155 0.01170 -1.61889 D13 1.81450 0.00135 0.00000 0.03632 0.03620 1.85070 D14 -1.79115 -0.00078 0.00000 -0.02348 -0.02327 -1.81441 D15 -0.04700 -0.00008 0.00000 -0.00450 -0.00457 -0.05157 D16 -2.05225 -0.00044 0.00000 -0.00133 -0.00146 -2.05371 D17 2.13443 0.00013 0.00000 0.00863 0.00883 2.14326 D18 0.10295 0.00022 0.00000 0.01070 0.01096 0.11392 D19 -2.05243 -0.00046 0.00000 -0.00133 -0.00156 -2.05399 D20 2.13495 0.00013 0.00000 0.00801 0.00811 2.14306 D21 0.10222 0.00023 0.00000 0.01087 0.01117 0.11339 D22 -1.80776 -0.00116 0.00000 -0.03816 -0.03770 -1.84546 D23 1.76328 0.00092 0.00000 0.03756 0.03746 1.80074 D24 1.98803 0.00022 0.00000 0.01797 0.01840 2.00643 D25 -2.20446 0.00001 0.00000 0.01227 0.01193 -2.19253 D26 1.98921 0.00016 0.00000 0.01748 0.01797 2.00718 D27 -2.20359 -0.00004 0.00000 0.01216 0.01180 -2.19179 D28 1.27487 -0.00150 0.00000 -0.04762 -0.04753 1.22735 D29 -0.19964 -0.00153 0.00000 -0.06240 -0.06222 -0.26185 D30 -2.89480 0.00070 0.00000 0.02230 0.02216 -2.87264 D31 -1.62183 0.00010 0.00000 0.00799 0.00809 -1.61374 D32 -3.09633 0.00007 0.00000 -0.00678 -0.00660 -3.10294 D33 0.49169 0.00230 0.00000 0.07791 0.07777 0.56946 D34 -1.27452 0.00183 0.00000 0.05228 0.05224 -1.22227 D35 0.21417 0.00148 0.00000 0.04966 0.04957 0.26374 D36 2.86995 -0.00063 0.00000 -0.01084 -0.01067 2.85928 D37 1.62228 0.00021 0.00000 -0.00303 -0.00300 1.61927 D38 3.11096 -0.00014 0.00000 -0.00566 -0.00568 3.10528 D39 -0.51644 -0.00224 0.00000 -0.06616 -0.06592 -0.58236 D40 -1.80595 -0.00108 0.00000 -0.04071 -0.04018 -1.84613 D41 1.76128 0.00105 0.00000 0.03925 0.03918 1.80045 D42 -0.04643 -0.00009 0.00000 -0.00460 -0.00470 -0.05113 D43 1.81038 0.00145 0.00000 0.03863 0.03852 1.84890 D44 -1.79335 -0.00065 0.00000 -0.01923 -0.01911 -1.81246 Item Value Threshold Converged? Maximum Force 0.007965 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.110495 0.001800 NO RMS Displacement 0.023699 0.001200 NO Predicted change in Energy=-4.091699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001959 0.242483 0.012280 2 1 0 0.322243 1.269276 0.013799 3 6 0 -0.026744 -0.442263 1.220590 4 1 0 0.021866 0.110695 2.141676 5 1 0 -0.577224 -1.359611 1.284970 6 6 0 -0.018799 -0.441901 -1.191164 7 1 0 0.041460 0.108552 -2.112771 8 1 0 -0.552398 -1.361011 -1.262315 9 6 0 1.757001 -2.032024 0.031131 10 1 0 1.445663 -3.061109 0.058895 11 6 0 1.763337 -1.374644 -1.187448 12 1 0 1.698928 -1.945596 -2.096215 13 1 0 2.290855 -0.454584 -1.283996 14 6 0 1.792854 -1.319811 1.223226 15 1 0 1.753103 -1.851501 2.157176 16 1 0 2.337497 -0.397546 1.262394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075587 0.000000 3 C 1.389141 2.123087 0.000000 4 H 2.133563 2.441392 1.075418 0.000000 5 H 2.126475 3.055480 1.071775 1.804065 0.000000 6 C 1.384590 2.120465 2.411767 3.378585 2.699124 7 H 2.129634 2.438938 3.379252 4.254492 3.752721 8 H 2.122051 3.051536 2.699117 3.752713 2.547407 9 C 2.872962 3.599640 2.669063 3.472223 2.733652 10 H 3.605575 4.473962 3.221160 4.052840 2.913834 11 C 2.675238 3.241922 3.142032 4.040051 3.404600 12 H 3.480394 4.084461 4.029782 5.000059 4.117846 13 H 2.721264 2.920856 3.412384 4.147660 3.955318 14 C 2.667294 3.213841 2.020157 2.454852 2.371216 15 H 3.471578 4.047304 2.455810 2.616799 2.536360 16 H 2.725281 2.898022 2.365033 2.528556 3.069475 6 7 8 9 10 6 C 0.000000 7 H 1.075169 0.000000 8 H 1.065155 1.798765 0.000000 9 C 2.678798 3.481589 2.730675 0.000000 10 H 3.250776 4.090803 2.937376 1.075508 0.000000 11 C 2.011475 2.453763 2.316985 1.384602 2.120955 12 H 2.455769 2.639507 2.470951 2.129893 2.439879 13 H 2.311553 2.462472 2.984321 2.121999 3.051505 14 C 3.143579 4.029451 3.417575 1.389109 2.123282 15 H 4.042027 5.000397 4.153172 2.133699 2.441404 16 H 3.402065 4.113351 3.956503 2.127088 3.055871 11 12 13 14 15 11 C 0.000000 12 H 1.075171 0.000000 13 H 1.064946 1.798108 0.000000 14 C 2.411477 3.379218 2.698663 0.000000 15 H 3.378462 4.254776 3.752628 1.075424 0.000000 16 H 2.699279 3.752930 2.547456 1.071794 1.804477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410637 -0.012337 -0.266121 2 1 0 1.854379 -0.029647 -1.245753 3 6 0 0.964015 -1.209928 0.277955 4 1 0 1.285854 -2.139437 -0.156735 5 1 0 0.764260 -1.260256 1.329747 6 6 0 0.983543 1.201534 0.244954 7 1 0 1.314287 2.114539 -0.216585 8 1 0 0.771429 1.286753 1.285291 9 6 0 -1.412785 0.004381 0.264841 10 1 0 -1.865037 -0.007551 1.240567 11 6 0 -0.967556 1.212657 -0.244043 12 1 0 -1.289694 2.130124 0.214731 13 1 0 -0.748515 1.295102 -1.282953 14 6 0 -0.978336 -1.198568 -0.277183 15 1 0 -1.312043 -2.124200 0.156849 16 1 0 -0.772034 -1.251854 -1.327584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091301 4.0570013 2.4768773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2906362595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000068 -0.004810 -0.000884 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617960292 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005222939 0.002553251 0.001421363 2 1 0.001474722 -0.000389358 -0.000017318 3 6 0.003227816 -0.001660868 -0.000844340 4 1 -0.000902326 0.000330727 -0.000030641 5 1 -0.002673446 0.000066287 0.000723933 6 6 0.000759654 -0.000720507 -0.000258478 7 1 -0.000427009 0.000171973 -0.000187922 8 1 -0.008176528 -0.002564643 -0.000659544 9 6 0.005097934 -0.002418758 0.001402041 10 1 -0.001652576 0.000417516 -0.000033506 11 6 -0.000722691 0.000645344 -0.000540770 12 1 0.000338152 -0.000223959 -0.000172124 13 1 0.008489355 0.002555860 -0.000782449 14 6 -0.003628186 0.001873719 -0.000707979 15 1 0.001013906 -0.000315013 -0.000036671 16 1 0.003004161 -0.000321573 0.000724406 ------------------------------------------------------------------- Cartesian Forces: Max 0.008489355 RMS 0.002420494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004411194 RMS 0.000816117 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03935 0.00680 0.01135 0.01241 0.01327 Eigenvalues --- 0.01573 0.01595 0.01874 0.02189 0.02323 Eigenvalues --- 0.02514 0.02584 0.02836 0.02895 0.03204 Eigenvalues --- 0.03632 0.04014 0.04281 0.05883 0.06651 Eigenvalues --- 0.07050 0.07364 0.07561 0.08754 0.13992 Eigenvalues --- 0.14132 0.14411 0.16341 0.23181 0.26809 Eigenvalues --- 0.29085 0.33475 0.37534 0.38639 0.39037 Eigenvalues --- 0.40299 0.40369 0.40400 0.40439 0.44767 Eigenvalues --- 0.46591 0.54728 Eigenvectors required to have negative eigenvalues: A16 A25 A9 A10 A32 1 -0.22263 -0.22071 -0.20483 0.20023 0.19938 A28 D22 D40 D43 D13 1 -0.19696 -0.18981 -0.17391 -0.17287 -0.17004 RFO step: Lambda0=5.423274187D-06 Lambda=-2.56168996D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02594638 RMS(Int)= 0.00064222 Iteration 2 RMS(Cart)= 0.00060966 RMS(Int)= 0.00035015 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00035015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03256 0.00007 0.00000 0.00021 0.00021 2.03277 R2 2.62510 0.00027 0.00000 0.00562 0.00544 2.63054 R3 2.61650 0.00171 0.00000 0.00551 0.00562 2.62211 R4 2.03225 0.00010 0.00000 0.00118 0.00118 2.03343 R5 2.02536 0.00058 0.00000 0.00504 0.00488 2.03024 R6 4.46927 0.00134 0.00000 0.02816 0.02806 4.49733 R7 4.48095 0.00111 0.00000 0.01710 0.01712 4.49807 R8 2.03178 0.00023 0.00000 0.00225 0.00225 2.03403 R9 2.01285 0.00160 0.00000 0.01515 0.01531 2.02816 R10 4.36820 0.00280 0.00000 0.13141 0.13149 4.49969 R11 4.37847 0.00251 0.00000 0.12628 0.12642 4.50489 R12 5.63955 0.00441 0.00000 0.19006 0.18991 5.82945 R13 2.03242 0.00008 0.00000 0.00023 0.00023 2.03265 R14 2.61652 0.00172 0.00000 0.00690 0.00707 2.62359 R15 2.62503 0.00036 0.00000 0.00593 0.00582 2.63086 R16 2.03178 0.00024 0.00000 0.00245 0.00245 2.03422 R17 2.01246 0.00165 0.00000 0.01546 0.01566 2.02812 R18 2.03226 0.00009 0.00000 0.00107 0.00107 2.03333 R19 2.02540 0.00048 0.00000 0.00468 0.00463 2.03003 A1 2.06632 0.00011 0.00000 -0.00346 -0.00387 2.06244 A2 2.06867 0.00000 0.00000 -0.00277 -0.00315 2.06552 A3 2.10839 -0.00037 0.00000 -0.00867 -0.00935 2.09904 A4 2.08359 -0.00030 0.00000 -0.00617 -0.00670 2.07689 A5 2.07689 -0.00011 0.00000 -0.01979 -0.02102 2.05587 A6 1.55620 0.00051 0.00000 0.03114 0.03108 1.58727 A7 1.99529 -0.00019 0.00000 -0.00843 -0.00906 1.98623 A8 1.50069 0.00019 0.00000 -0.00045 -0.00028 1.50041 A9 2.12771 0.00034 0.00000 0.03291 0.03319 2.16089 A10 1.01302 -0.00041 0.00000 -0.03547 -0.03593 0.97710 A11 2.08418 -0.00007 0.00000 -0.01067 -0.01097 2.07322 A12 2.08528 0.00008 0.00000 0.00405 0.00376 2.08904 A13 1.59344 0.00011 0.00000 -0.01261 -0.01268 1.58075 A14 1.99609 -0.00028 0.00000 -0.01385 -0.01414 1.98195 A15 1.48307 -0.00005 0.00000 0.01040 0.01055 1.49361 A16 1.04977 -0.00047 0.00000 -0.03996 -0.03977 1.01000 A17 2.06955 -0.00008 0.00000 -0.00352 -0.00400 2.06555 A18 2.06678 0.00004 0.00000 -0.00472 -0.00524 2.06155 A19 2.10799 -0.00021 0.00000 -0.00733 -0.00795 2.10004 A20 1.59746 -0.00013 0.00000 -0.01799 -0.01807 1.57938 A21 1.48664 -0.00009 0.00000 0.00791 0.00800 1.49464 A22 2.08459 -0.00009 0.00000 -0.01246 -0.01272 2.07187 A23 2.08546 0.00014 0.00000 0.00716 0.00693 2.09239 A24 1.99526 -0.00027 0.00000 -0.01315 -0.01339 1.98187 A25 1.05429 -0.00060 0.00000 -0.04222 -0.04199 1.01230 A26 1.55874 0.00036 0.00000 0.02891 0.02879 1.58752 A27 1.50289 0.00017 0.00000 0.00081 0.00096 1.50384 A28 2.11930 0.00056 0.00000 0.04080 0.04117 2.16046 A29 2.08385 -0.00030 0.00000 -0.00582 -0.00651 2.07734 A30 2.07791 -0.00007 0.00000 -0.01919 -0.02062 2.05729 A31 1.99596 -0.00025 0.00000 -0.01264 -0.01343 1.98253 A32 1.01819 -0.00051 0.00000 -0.04036 -0.04078 0.97741 D1 0.26998 0.00099 0.00000 0.05852 0.05829 0.32827 D2 2.86143 -0.00026 0.00000 -0.01217 -0.01183 2.84960 D3 -1.21209 0.00046 0.00000 0.04100 0.04090 -1.17118 D4 3.10781 0.00006 0.00000 0.00272 0.00254 3.11036 D5 -0.58392 -0.00119 0.00000 -0.06796 -0.06757 -0.65150 D6 1.62575 -0.00047 0.00000 -0.01479 -0.01485 1.61090 D7 -0.26429 -0.00073 0.00000 -0.05312 -0.05313 -0.31743 D8 -2.87584 -0.00010 0.00000 -0.00643 -0.00649 -2.88233 D9 1.21855 -0.00073 0.00000 -0.04800 -0.04779 1.17076 D10 -3.10173 0.00019 0.00000 0.00286 0.00284 -3.09889 D11 0.56991 0.00082 0.00000 0.04956 0.04948 0.61939 D12 -1.61889 0.00019 0.00000 0.00799 0.00819 -1.61070 D13 1.85070 0.00083 0.00000 0.04258 0.04194 1.89264 D14 -1.81441 -0.00040 0.00000 -0.02376 -0.02368 -1.83809 D15 -0.05157 -0.00009 0.00000 -0.01131 -0.01141 -0.06298 D16 -2.05371 -0.00018 0.00000 0.01373 0.01350 -2.04021 D17 2.14326 0.00017 0.00000 0.02267 0.02270 2.16596 D18 0.11392 0.00020 0.00000 0.02555 0.02596 0.13988 D19 -2.05399 -0.00018 0.00000 0.01222 0.01190 -2.04209 D20 2.14306 0.00016 0.00000 0.02056 0.02066 2.16372 D21 0.11339 0.00021 0.00000 0.02590 0.02646 0.13985 D22 -1.84546 -0.00035 0.00000 -0.01992 -0.02021 -1.86567 D23 1.80074 0.00019 0.00000 0.02394 0.02358 1.82432 D24 2.00643 -0.00006 0.00000 0.01333 0.01353 2.01997 D25 -2.19253 -0.00014 0.00000 0.00348 0.00332 -2.18921 D26 2.00718 -0.00010 0.00000 0.01447 0.01461 2.02179 D27 -2.19179 -0.00018 0.00000 0.00330 0.00314 -2.18865 D28 1.22735 -0.00083 0.00000 -0.05267 -0.05244 1.17491 D29 -0.26185 -0.00066 0.00000 -0.05185 -0.05189 -0.31374 D30 -2.87264 -0.00012 0.00000 -0.00960 -0.00961 -2.88225 D31 -1.61374 0.00010 0.00000 0.00674 0.00694 -1.60680 D32 -3.10294 0.00028 0.00000 0.00756 0.00748 -3.09545 D33 0.56946 0.00081 0.00000 0.04981 0.04976 0.61922 D34 -1.22227 0.00065 0.00000 0.04847 0.04841 -1.17386 D35 0.26374 0.00106 0.00000 0.06613 0.06591 0.32964 D36 2.85928 -0.00025 0.00000 -0.01298 -0.01266 2.84662 D37 1.61927 -0.00030 0.00000 -0.01064 -0.01062 1.60866 D38 3.10528 0.00011 0.00000 0.00701 0.00688 3.11216 D39 -0.58236 -0.00120 0.00000 -0.07210 -0.07169 -0.65405 D40 -1.84613 -0.00020 0.00000 -0.01722 -0.01765 -1.86377 D41 1.80045 0.00026 0.00000 0.02317 0.02279 1.82325 D42 -0.05113 -0.00010 0.00000 -0.01159 -0.01182 -0.06295 D43 1.84890 0.00079 0.00000 0.04580 0.04511 1.89401 D44 -1.81246 -0.00047 0.00000 -0.02729 -0.02708 -1.83954 Item Value Threshold Converged? Maximum Force 0.004411 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.094114 0.001800 NO RMS Displacement 0.026081 0.001200 NO Predicted change in Energy=-1.450412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012555 0.237589 0.009151 2 1 0 0.339211 1.254071 -0.002922 3 6 0 -0.011282 -0.443860 1.222968 4 1 0 0.038384 0.120355 2.137881 5 1 0 -0.602915 -1.337633 1.296306 6 6 0 -0.038423 -0.464839 -1.187200 7 1 0 0.001427 0.084671 -2.111865 8 1 0 -0.596920 -1.378811 -1.255109 9 6 0 1.770145 -2.025981 0.027632 10 1 0 1.420723 -3.043176 0.041752 11 6 0 1.785789 -1.351120 -1.185554 12 1 0 1.737075 -1.923151 -2.096148 13 1 0 2.340658 -0.437547 -1.282166 14 6 0 1.776243 -1.317627 1.226126 15 1 0 1.736159 -1.861081 2.153924 16 1 0 2.367882 -0.422454 1.277451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075695 0.000000 3 C 1.392022 2.123351 0.000000 4 H 2.132565 2.441074 1.076045 0.000000 5 H 2.118163 3.048364 1.074355 1.801456 0.000000 6 C 1.387562 2.121267 2.410411 3.377057 2.692252 7 H 2.126567 2.435002 3.376479 4.250057 3.742166 8 H 2.133678 3.062087 2.712557 3.763441 2.551754 9 C 2.881338 3.578721 2.665598 3.472593 2.777547 10 H 3.580330 4.431477 3.194111 4.038879 2.928803 11 C 2.680552 3.205967 3.139038 4.032850 3.444665 12 H 3.487447 4.053438 4.032565 4.998847 4.162587 13 H 2.767837 2.916132 3.436183 4.160341 4.015382 14 C 2.664493 3.192060 1.989654 2.432949 2.380276 15 H 3.473106 4.038269 2.434901 2.609364 2.545735 16 H 2.776819 2.926705 2.379884 2.541957 3.108624 6 7 8 9 10 6 C 0.000000 7 H 1.076362 0.000000 8 H 1.073254 1.798285 0.000000 9 C 2.680280 3.487214 2.768980 0.000000 10 H 3.207374 4.054120 2.919390 1.075630 0.000000 11 C 2.028114 2.470525 2.383885 1.388346 2.121935 12 H 2.470881 2.654067 2.539919 2.126526 2.434164 13 H 2.381133 2.536358 3.084814 2.136394 3.064040 14 C 3.137579 4.032195 3.433973 1.392189 2.122888 15 H 4.032584 4.999219 4.159007 2.132947 2.440925 16 H 3.444794 4.164703 4.014789 2.119112 3.048318 11 12 13 14 15 11 C 0.000000 12 H 1.076464 0.000000 13 H 1.073233 1.798305 0.000000 14 C 2.411931 3.377233 2.717468 0.000000 15 H 3.378555 4.250525 3.768100 1.075991 0.000000 16 H 2.695857 3.745822 2.559806 1.074247 1.799146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414037 0.004067 -0.274654 2 1 0 1.812086 0.004570 -1.273992 3 6 0 0.966045 -1.203377 0.253652 4 1 0 1.295902 -2.123760 -0.195748 5 1 0 0.829661 -1.264802 1.317544 6 6 0 0.976234 1.207003 0.260700 7 1 0 1.306472 2.126281 -0.191434 8 1 0 0.801765 1.286800 1.316668 9 6 0 -1.414615 -0.004431 0.273771 10 1 0 -1.814906 -0.006989 1.272139 11 6 0 -0.983734 1.202339 -0.260598 12 1 0 -1.319426 2.118470 0.194144 13 1 0 -0.806551 1.287079 -1.315707 14 6 0 -0.957977 -1.209443 -0.253125 15 1 0 -1.284085 -2.131908 0.194613 16 1 0 -0.820857 -1.272687 -1.316706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979599 4.0499712 2.4777040 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 231.9791776060 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000117 -0.004736 -0.004497 Ang= -0.75 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) = -231.619338348 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671946 -0.000564663 -0.004836721 2 1 0.000010077 0.000073111 -0.000504029 3 6 0.002037381 -0.003743025 0.002028422 4 1 -0.000477874 0.000219428 -0.000045567 5 1 0.000150699 -0.000510534 0.001335169 6 6 -0.004265003 0.004569072 0.000910898 7 1 0.000972999 -0.000399331 -0.000101704 8 1 -0.000746970 -0.000097061 0.001213950 9 6 -0.000525410 0.001020009 -0.005169486 10 1 -0.000056586 -0.000104493 -0.000625131 11 6 0.003741370 -0.004957392 0.001474475 12 1 -0.000890387 0.000455649 -0.000077837 13 1 0.000971247 -0.000040425 0.001467380 14 6 -0.001644398 0.003818074 0.002000360 15 1 0.000182518 -0.000444651 -0.000073008 16 1 -0.000131610 0.000706230 0.001002829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169486 RMS 0.001981353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003865589 RMS 0.000957388 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04404 0.00683 0.01123 0.01225 0.01240 Eigenvalues --- 0.01455 0.01587 0.01838 0.02194 0.02307 Eigenvalues --- 0.02520 0.02580 0.02812 0.02906 0.03297 Eigenvalues --- 0.03856 0.04108 0.04172 0.05757 0.06509 Eigenvalues --- 0.06909 0.07263 0.07413 0.08562 0.13819 Eigenvalues --- 0.13863 0.14125 0.16152 0.22656 0.26279 Eigenvalues --- 0.29072 0.33384 0.37455 0.38633 0.39034 Eigenvalues --- 0.40298 0.40367 0.40400 0.40436 0.44750 Eigenvalues --- 0.46561 0.54717 Eigenvectors required to have negative eigenvalues: R10 R11 A32 A9 A10 1 -0.23470 -0.22748 0.21595 -0.21534 0.21384 A28 D43 D13 A16 A25 1 -0.21378 -0.19466 -0.18847 -0.18242 -0.17876 RFO step: Lambda0=8.000478099D-04 Lambda=-6.87911817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02417953 RMS(Int)= 0.00062174 Iteration 2 RMS(Cart)= 0.00052350 RMS(Int)= 0.00024776 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00024776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03277 0.00008 0.00000 0.00035 0.00035 2.03312 R2 2.63054 0.00381 0.00000 -0.00560 -0.00565 2.62489 R3 2.62211 -0.00313 0.00000 0.00774 0.00779 2.62991 R4 2.03343 0.00005 0.00000 0.00138 0.00138 2.03481 R5 2.03024 -0.00007 0.00000 0.00677 0.00670 2.03694 R6 4.49733 -0.00056 0.00000 0.01975 0.01979 4.51712 R7 4.49807 -0.00058 0.00000 0.02025 0.02031 4.51838 R8 2.03403 -0.00008 0.00000 -0.00143 -0.00143 2.03260 R9 2.02816 0.00027 0.00000 -0.00334 -0.00309 2.02506 R10 4.49969 0.00138 0.00000 -0.00118 -0.00093 4.49876 R11 4.50489 0.00128 0.00000 -0.00269 -0.00256 4.50233 R12 5.82945 0.00014 0.00000 0.04838 0.04791 5.87736 R13 2.03265 0.00011 0.00000 0.00052 0.00052 2.03316 R14 2.62359 -0.00387 0.00000 0.00444 0.00450 2.62809 R15 2.63086 0.00371 0.00000 -0.00582 -0.00587 2.62498 R16 2.03422 -0.00014 0.00000 -0.00178 -0.00178 2.03244 R17 2.02812 0.00018 0.00000 -0.00212 -0.00192 2.02619 R18 2.03333 0.00015 0.00000 0.00152 0.00152 2.03485 R19 2.03003 0.00005 0.00000 0.00548 0.00538 2.03542 A1 2.06244 -0.00004 0.00000 0.00071 0.00095 2.06339 A2 2.06552 -0.00028 0.00000 -0.00343 -0.00312 2.06240 A3 2.09904 0.00035 0.00000 0.00529 0.00466 2.10370 A4 2.07689 -0.00029 0.00000 -0.00414 -0.00408 2.07281 A5 2.05587 0.00044 0.00000 0.02891 0.02836 2.08423 A6 1.58727 -0.00056 0.00000 -0.01327 -0.01297 1.57430 A7 1.98623 -0.00022 0.00000 -0.00434 -0.00447 1.98176 A8 1.50041 -0.00036 0.00000 0.01342 0.01328 1.51370 A9 2.16089 0.00091 0.00000 -0.03704 -0.03684 2.12405 A10 0.97710 -0.00090 0.00000 0.03513 0.03471 1.01181 A11 2.07322 0.00058 0.00000 0.00434 0.00444 2.07766 A12 2.08904 -0.00080 0.00000 -0.02327 -0.02332 2.06572 A13 1.58075 0.00015 0.00000 -0.00130 -0.00099 1.57976 A14 1.98195 0.00065 0.00000 0.01172 0.01161 1.99356 A15 1.49361 0.00039 0.00000 -0.02299 -0.02309 1.47053 A16 1.01000 0.00109 0.00000 -0.03646 -0.03682 0.97318 A17 2.06555 -0.00043 0.00000 -0.00359 -0.00332 2.06223 A18 2.06155 0.00008 0.00000 0.00292 0.00318 2.06473 A19 2.10004 0.00040 0.00000 0.00381 0.00318 2.10323 A20 1.57938 0.00037 0.00000 0.00444 0.00478 1.58416 A21 1.49464 0.00029 0.00000 -0.02683 -0.02699 1.46764 A22 2.07187 0.00070 0.00000 0.00671 0.00681 2.07868 A23 2.09239 -0.00108 0.00000 -0.02988 -0.02994 2.06246 A24 1.98187 0.00069 0.00000 0.01525 0.01517 1.99704 A25 1.01230 0.00104 0.00000 -0.03706 -0.03745 0.97485 A26 1.58752 -0.00039 0.00000 -0.01456 -0.01424 1.57329 A27 1.50384 -0.00055 0.00000 0.01543 0.01536 1.51921 A28 2.16046 0.00084 0.00000 -0.03663 -0.03646 2.12400 A29 2.07734 -0.00042 0.00000 -0.00634 -0.00625 2.07109 A30 2.05729 0.00033 0.00000 0.02782 0.02719 2.08448 A31 1.98253 0.00004 0.00000 -0.00185 -0.00188 1.98064 A32 0.97741 -0.00090 0.00000 0.03527 0.03488 1.01229 D1 0.32827 0.00047 0.00000 0.00569 0.00567 0.33394 D2 2.84960 0.00028 0.00000 0.03880 0.03911 2.88871 D3 -1.17118 0.00119 0.00000 -0.00240 -0.00246 -1.17364 D4 3.11036 0.00050 0.00000 0.01284 0.01277 3.12312 D5 -0.65150 0.00030 0.00000 0.04595 0.04621 -0.60529 D6 1.61090 0.00122 0.00000 0.00475 0.00464 1.61555 D7 -0.31743 0.00084 0.00000 0.02327 0.02335 -0.29408 D8 -2.88233 -0.00019 0.00000 0.03303 0.03302 -2.84931 D9 1.17076 0.00135 0.00000 -0.00385 -0.00379 1.16698 D10 -3.09889 0.00076 0.00000 0.01526 0.01544 -3.08346 D11 0.61939 -0.00026 0.00000 0.02502 0.02511 0.64450 D12 -1.61070 0.00127 0.00000 -0.01186 -0.01170 -1.62240 D13 1.89264 0.00011 0.00000 -0.03671 -0.03734 1.85530 D14 -1.83809 -0.00012 0.00000 -0.00599 -0.00619 -1.84428 D15 -0.06298 -0.00024 0.00000 -0.01319 -0.01326 -0.07624 D16 -2.04021 -0.00004 0.00000 0.02119 0.02119 -2.01902 D17 2.16596 0.00021 0.00000 0.02466 0.02472 2.19068 D18 0.13988 0.00050 0.00000 0.02969 0.02996 0.16984 D19 -2.04209 -0.00001 0.00000 0.02357 0.02354 -2.01855 D20 2.16372 0.00037 0.00000 0.02922 0.02925 2.19297 D21 0.13985 0.00050 0.00000 0.02972 0.03000 0.16984 D22 -1.86567 0.00075 0.00000 -0.02595 -0.02551 -1.89118 D23 1.82432 -0.00023 0.00000 -0.01512 -0.01475 1.80957 D24 2.01997 0.00000 0.00000 0.02141 0.02119 2.04116 D25 -2.18921 0.00056 0.00000 0.02660 0.02664 -2.16257 D26 2.02179 -0.00013 0.00000 0.01748 0.01743 2.03922 D27 -2.18865 0.00054 0.00000 0.02470 0.02481 -2.16384 D28 1.17491 0.00126 0.00000 -0.00612 -0.00611 1.16880 D29 -0.31374 0.00075 0.00000 0.02230 0.02239 -0.29136 D30 -2.88225 -0.00008 0.00000 0.03239 0.03228 -2.84997 D31 -1.60680 0.00110 0.00000 -0.01638 -0.01628 -1.62308 D32 -3.09545 0.00059 0.00000 0.01204 0.01222 -3.08324 D33 0.61922 -0.00024 0.00000 0.02212 0.02211 0.64133 D34 -1.17386 0.00122 0.00000 -0.00298 -0.00314 -1.17701 D35 0.32964 0.00039 0.00000 0.00672 0.00671 0.33635 D36 2.84662 0.00032 0.00000 0.03915 0.03939 2.88601 D37 1.60866 0.00127 0.00000 0.00594 0.00573 1.61439 D38 3.11216 0.00044 0.00000 0.01565 0.01558 3.12774 D39 -0.65405 0.00037 0.00000 0.04808 0.04827 -0.60578 D40 -1.86377 0.00058 0.00000 -0.02881 -0.02822 -1.89199 D41 1.82325 -0.00026 0.00000 -0.01752 -0.01706 1.80619 D42 -0.06295 -0.00023 0.00000 -0.01324 -0.01332 -0.07627 D43 1.89401 0.00021 0.00000 -0.03942 -0.04001 1.85399 D44 -1.83954 -0.00002 0.00000 -0.01099 -0.01114 -1.85068 Item Value Threshold Converged? Maximum Force 0.003866 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.092822 0.001800 NO RMS Displacement 0.024204 0.001200 NO Predicted change in Energy= 5.433617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009591 0.232999 0.004777 2 1 0 0.344415 1.248831 -0.012011 3 6 0 -0.032136 -0.434737 1.222576 4 1 0 -0.003323 0.142912 2.130837 5 1 0 -0.590980 -1.351992 1.313165 6 6 0 -0.023259 -0.477771 -1.191638 7 1 0 0.049362 0.060868 -2.119818 8 1 0 -0.613203 -1.370701 -1.246476 9 6 0 1.765709 -2.021954 0.024653 10 1 0 1.414564 -3.038905 0.033402 11 6 0 1.768371 -1.338983 -1.186817 12 1 0 1.687955 -1.897593 -2.102368 13 1 0 2.356095 -0.445426 -1.262858 14 6 0 1.798332 -1.326150 1.226460 15 1 0 1.782212 -1.884396 2.147107 16 1 0 2.357079 -0.407597 1.291236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.389033 2.121414 0.000000 4 H 2.127977 2.436345 1.076777 0.000000 5 H 2.135905 3.065181 1.077900 1.802406 0.000000 6 C 1.391686 2.123171 2.414613 3.380013 2.713044 7 H 2.132372 2.437450 3.379920 4.251773 3.767172 8 H 2.121753 3.050063 2.703679 3.750896 2.559806 9 C 2.870000 3.566434 2.680769 3.500305 2.768230 10 H 3.568528 4.419497 3.207610 4.066153 2.916450 11 C 2.655592 3.178773 3.140805 4.042492 3.437530 12 H 3.444002 4.009323 4.019193 4.994408 4.142112 13 H 2.768327 2.912385 3.446904 4.174945 4.017837 14 C 2.681798 3.205965 2.035988 2.494394 2.391024 15 H 3.504782 4.067698 2.499626 2.701552 2.571178 16 H 2.768838 2.914279 2.390355 2.565051 3.095709 6 7 8 9 10 6 C 0.000000 7 H 1.075604 0.000000 8 H 1.071618 1.803083 0.000000 9 C 2.657870 3.447137 2.774729 0.000000 10 H 3.182368 4.013568 2.921101 1.075903 0.000000 11 C 1.987875 2.405216 2.382532 1.390725 2.122227 12 H 2.402828 2.553598 2.511075 2.132072 2.436975 13 H 2.380640 2.512316 3.110166 2.119359 3.048426 14 C 3.144064 4.022474 3.454403 1.389082 2.122309 15 H 4.047906 4.999347 4.185487 2.126971 2.436351 16 H 3.440290 4.144913 4.023695 2.135439 3.065006 11 12 13 14 15 11 C 0.000000 12 H 1.075521 0.000000 13 H 1.072215 1.805540 0.000000 14 C 2.413497 3.379324 2.698793 0.000000 15 H 3.378271 4.250541 3.745376 1.076796 0.000000 16 H 2.711974 3.766213 2.554375 1.077095 1.801090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407612 -0.028743 -0.277271 2 1 0 1.800776 -0.034359 -1.278723 3 6 0 0.957651 -1.228693 0.258516 4 1 0 1.287672 -2.151446 -0.187648 5 1 0 0.782092 -1.301988 1.319494 6 6 0 0.987107 1.185740 0.256581 7 1 0 1.307338 2.100221 -0.210431 8 1 0 0.854844 1.256783 1.317630 9 6 0 -1.407635 0.032892 0.277244 10 1 0 -1.803484 0.046610 1.277585 11 6 0 -0.932840 1.225868 -0.257073 12 1 0 -1.211126 2.154765 0.208173 13 1 0 -0.795005 1.285605 -1.318712 14 6 0 -1.011395 -1.186350 -0.257537 15 1 0 -1.387054 -2.092083 0.187456 16 1 0 -0.839050 -1.268390 -1.317584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5865384 4.0588421 2.4801658 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 231.9715874413 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000323 -0.001027 0.012540 Ang= 1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619023809 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408384 -0.000058981 0.005486372 2 1 0.000035894 -0.000068773 0.000314539 3 6 -0.006103711 0.001196820 -0.002416571 4 1 0.002227390 -0.000961010 -0.000087825 5 1 0.000872067 0.002787123 -0.001105478 6 6 0.005687210 0.000004953 -0.000572104 7 1 -0.002719219 0.000820635 -0.000088809 8 1 -0.000826081 -0.001927558 -0.001087280 9 6 0.001326303 -0.000288893 0.005782523 10 1 -0.000082233 0.000115815 0.000503740 11 6 -0.005558142 0.000961772 -0.001225920 12 1 0.003055637 -0.000757474 -0.000154394 13 1 0.000655657 0.001405159 -0.001614019 14 6 0.006105939 -0.002066599 -0.002672966 15 1 -0.002644507 0.001089796 0.000045590 16 1 -0.000623820 -0.002252786 -0.001107399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105939 RMS 0.002441314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892862 RMS 0.001108057 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06557 0.00531 0.01124 0.01143 0.01244 Eigenvalues --- 0.01371 0.01588 0.01819 0.02221 0.02419 Eigenvalues --- 0.02513 0.02733 0.02851 0.03215 0.03500 Eigenvalues --- 0.03893 0.04163 0.05521 0.05755 0.06514 Eigenvalues --- 0.07003 0.07316 0.07990 0.08585 0.13870 Eigenvalues --- 0.13891 0.14181 0.16195 0.22597 0.26238 Eigenvalues --- 0.30456 0.33297 0.37480 0.38633 0.39034 Eigenvalues --- 0.40299 0.40367 0.40435 0.40445 0.44738 Eigenvalues --- 0.46564 0.54744 Eigenvectors required to have negative eigenvalues: A9 A28 A10 A32 A16 1 0.21972 0.21592 -0.21568 -0.21536 0.20024 A25 D43 D13 D22 R2 1 0.19915 0.18749 0.18295 0.17862 0.17176 RFO step: Lambda0=1.795311382D-04 Lambda=-8.39197315D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01955320 RMS(Int)= 0.00025953 Iteration 2 RMS(Cart)= 0.00027342 RMS(Int)= 0.00004427 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00006 0.00000 0.00010 0.00010 2.03321 R2 2.62489 -0.00389 0.00000 0.00337 0.00335 2.62825 R3 2.62991 0.00234 0.00000 -0.00509 -0.00509 2.62481 R4 2.03481 -0.00053 0.00000 -0.00052 -0.00052 2.03429 R5 2.03694 -0.00262 0.00000 -0.00623 -0.00623 2.03070 R6 4.51712 0.00110 0.00000 -0.00083 -0.00082 4.51629 R7 4.51838 0.00088 0.00000 -0.00298 -0.00299 4.51539 R8 2.03260 0.00030 0.00000 0.00092 0.00092 2.03351 R9 2.02506 0.00190 0.00000 0.00695 0.00700 2.03207 R10 4.49876 -0.00013 0.00000 0.04468 0.04473 4.54349 R11 4.50233 -0.00013 0.00000 0.03907 0.03908 4.54141 R12 5.87736 0.00048 0.00000 0.02993 0.02986 5.90722 R13 2.03316 -0.00008 0.00000 -0.00004 -0.00004 2.03312 R14 2.62809 0.00316 0.00000 -0.00361 -0.00359 2.62450 R15 2.62498 -0.00384 0.00000 0.00311 0.00312 2.62810 R16 2.03244 0.00030 0.00000 0.00097 0.00097 2.03341 R17 2.02619 0.00143 0.00000 0.00454 0.00455 2.03074 R18 2.03485 -0.00049 0.00000 -0.00044 -0.00044 2.03441 R19 2.03542 -0.00213 0.00000 -0.00408 -0.00409 2.03132 A1 2.06339 0.00035 0.00000 -0.00320 -0.00320 2.06019 A2 2.06240 -0.00014 0.00000 -0.00154 -0.00153 2.06086 A3 2.10370 -0.00029 0.00000 0.00126 0.00121 2.10490 A4 2.07281 0.00000 0.00000 -0.00148 -0.00144 2.07138 A5 2.08423 0.00040 0.00000 0.00047 0.00035 2.08458 A6 1.57430 0.00034 0.00000 0.01131 0.01125 1.58555 A7 1.98176 0.00004 0.00000 0.00289 0.00295 1.98471 A8 1.51370 -0.00030 0.00000 -0.02691 -0.02689 1.48681 A9 2.12405 -0.00088 0.00000 0.00961 0.00957 2.13362 A10 1.01181 0.00101 0.00000 -0.01035 -0.01035 1.00145 A11 2.07766 -0.00006 0.00000 -0.00191 -0.00200 2.07566 A12 2.06572 0.00029 0.00000 0.00325 0.00318 2.06890 A13 1.57976 0.00075 0.00000 -0.00086 -0.00085 1.57891 A14 1.99356 -0.00069 0.00000 -0.00992 -0.00990 1.98367 A15 1.47053 0.00069 0.00000 0.03124 0.03126 1.50179 A16 0.97318 0.00045 0.00000 0.01260 0.01258 0.98576 A17 2.06223 0.00008 0.00000 -0.00044 -0.00046 2.06177 A18 2.06473 0.00014 0.00000 -0.00354 -0.00357 2.06116 A19 2.10323 -0.00032 0.00000 -0.00062 -0.00067 2.10256 A20 1.58416 0.00019 0.00000 -0.00555 -0.00548 1.57868 A21 1.46764 0.00096 0.00000 0.03897 0.03899 1.50664 A22 2.07868 -0.00007 0.00000 -0.00233 -0.00245 2.07623 A23 2.06246 0.00062 0.00000 0.00618 0.00612 2.06857 A24 1.99704 -0.00101 0.00000 -0.01731 -0.01738 1.97966 A25 0.97485 0.00041 0.00000 0.00993 0.00990 0.98476 A26 1.57329 0.00043 0.00000 0.01487 0.01483 1.58812 A27 1.51921 -0.00051 0.00000 -0.04046 -0.04043 1.47877 A28 2.12400 -0.00100 0.00000 0.00994 0.00991 2.13391 A29 2.07109 0.00013 0.00000 0.00029 0.00032 2.07141 A30 2.08448 0.00035 0.00000 -0.00226 -0.00242 2.08207 A31 1.98064 0.00011 0.00000 0.00920 0.00923 1.98988 A32 1.01229 0.00093 0.00000 -0.01120 -0.01121 1.00109 D1 0.33394 -0.00126 0.00000 -0.01526 -0.01525 0.31868 D2 2.88871 -0.00044 0.00000 -0.01085 -0.01087 2.87785 D3 -1.17364 -0.00110 0.00000 0.00919 0.00920 -1.16444 D4 3.12312 -0.00154 0.00000 -0.02659 -0.02657 3.09656 D5 -0.60529 -0.00072 0.00000 -0.02218 -0.02218 -0.62747 D6 1.61555 -0.00138 0.00000 -0.00214 -0.00211 1.61343 D7 -0.29408 -0.00174 0.00000 -0.03662 -0.03662 -0.33069 D8 -2.84931 -0.00068 0.00000 -0.01780 -0.01778 -2.86709 D9 1.16698 -0.00053 0.00000 -0.00123 -0.00125 1.16573 D10 -3.08346 -0.00156 0.00000 -0.02497 -0.02497 -3.10843 D11 0.64450 -0.00050 0.00000 -0.00615 -0.00614 0.63836 D12 -1.62240 -0.00035 0.00000 0.01042 0.01040 -1.61200 D13 1.85530 0.00039 0.00000 0.01774 0.01776 1.87306 D14 -1.84428 0.00115 0.00000 0.02058 0.02060 -1.82368 D15 -0.07624 0.00029 0.00000 -0.00701 -0.00703 -0.08327 D16 -2.01902 -0.00080 0.00000 0.00262 0.00257 -2.01645 D17 2.19068 -0.00079 0.00000 0.00408 0.00409 2.19478 D18 0.16984 -0.00043 0.00000 0.01607 0.01615 0.18600 D19 -2.01855 -0.00076 0.00000 0.00325 0.00315 -2.01540 D20 2.19297 -0.00089 0.00000 0.00279 0.00283 2.19579 D21 0.16984 -0.00045 0.00000 0.01609 0.01618 0.18603 D22 -1.89118 -0.00003 0.00000 0.01064 0.01065 -1.88053 D23 1.80957 0.00080 0.00000 0.02625 0.02625 1.83582 D24 2.04116 -0.00099 0.00000 -0.00525 -0.00531 2.03585 D25 -2.16257 -0.00116 0.00000 -0.00852 -0.00841 -2.17099 D26 2.03922 -0.00091 0.00000 -0.00303 -0.00309 2.03613 D27 -2.16384 -0.00104 0.00000 -0.00641 -0.00640 -2.17024 D28 1.16880 -0.00056 0.00000 -0.00540 -0.00539 1.16341 D29 -0.29136 -0.00178 0.00000 -0.04705 -0.04706 -0.33842 D30 -2.84997 -0.00061 0.00000 -0.01693 -0.01693 -2.86690 D31 -1.62308 -0.00026 0.00000 0.00994 0.00995 -1.61314 D32 -3.08324 -0.00148 0.00000 -0.03171 -0.03173 -3.11496 D33 0.64133 -0.00031 0.00000 -0.00159 -0.00159 0.63974 D34 -1.17701 -0.00104 0.00000 0.01564 0.01565 -1.16136 D35 0.33635 -0.00139 0.00000 -0.02235 -0.02235 0.31401 D36 2.88601 -0.00027 0.00000 -0.00614 -0.00616 2.87986 D37 1.61439 -0.00135 0.00000 0.00089 0.00092 1.61531 D38 3.12774 -0.00170 0.00000 -0.03710 -0.03707 3.09068 D39 -0.60578 -0.00058 0.00000 -0.02090 -0.02088 -0.62666 D40 -1.89199 0.00028 0.00000 0.01033 0.01035 -1.88164 D41 1.80619 0.00112 0.00000 0.03467 0.03456 1.84075 D42 -0.07627 0.00031 0.00000 -0.00699 -0.00701 -0.08328 D43 1.85399 0.00040 0.00000 0.02078 0.02079 1.87479 D44 -1.85068 0.00146 0.00000 0.03357 0.03363 -1.81705 Item Value Threshold Converged? Maximum Force 0.003893 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.102930 0.001800 NO RMS Displacement 0.019544 0.001200 NO Predicted change in Energy=-3.396471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017528 0.234064 0.005305 2 1 0 0.341316 1.248265 -0.010615 3 6 0 -0.026169 -0.437356 1.223281 4 1 0 0.032201 0.138358 2.131024 5 1 0 -0.594082 -1.344228 1.322415 6 6 0 -0.037300 -0.471287 -1.191099 7 1 0 0.001233 0.074436 -2.117742 8 1 0 -0.619257 -1.373869 -1.245804 9 6 0 1.773607 -2.024234 0.022293 10 1 0 1.413425 -3.037982 0.032748 11 6 0 1.783114 -1.345168 -1.189157 12 1 0 1.742424 -1.910635 -2.103730 13 1 0 2.365625 -0.445621 -1.268584 14 6 0 1.793227 -1.323707 1.223547 15 1 0 1.737141 -1.877007 2.145337 16 1 0 2.362625 -0.414623 1.293011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075931 0.000000 3 C 1.390808 2.121053 0.000000 4 H 2.128454 2.431886 1.076500 0.000000 5 H 2.134994 3.061529 1.074601 1.801150 0.000000 6 C 1.388990 2.119847 2.414644 3.378313 2.718415 7 H 2.129123 2.435881 3.380107 4.249361 3.768513 8 H 2.124336 3.053520 2.706509 3.756887 2.568513 9 C 2.882424 3.572365 2.683235 3.486552 2.785440 10 H 3.571368 4.418508 3.202039 4.049651 2.926111 11 C 2.676382 3.192747 3.149204 4.036105 3.458186 12 H 3.484995 4.040159 4.045674 5.005635 4.185516 13 H 2.786428 2.923963 3.454003 4.164521 4.034926 14 C 2.681343 3.200976 2.023814 2.462186 2.389444 15 H 3.480692 4.045217 2.456022 2.639833 2.528963 16 H 2.782824 2.924094 2.389920 2.537505 3.099539 6 7 8 9 10 6 C 0.000000 7 H 1.076089 0.000000 8 H 1.075323 1.800798 0.000000 9 C 2.676443 3.482166 2.785111 0.000000 10 H 3.192229 4.038074 2.921603 1.075883 0.000000 11 C 2.019302 2.460213 2.403210 1.388824 2.120222 12 H 2.464150 2.640539 2.569375 2.129284 2.437969 13 H 2.404311 2.565517 3.125969 2.123409 3.052947 14 C 3.147692 4.041072 3.452577 1.390731 2.121553 15 H 4.031934 4.999535 4.159999 2.128455 2.432218 16 H 3.454512 4.177151 4.032041 2.133662 3.061250 11 12 13 14 15 11 C 0.000000 12 H 1.076036 0.000000 13 H 1.074622 1.797808 0.000000 14 C 2.412820 3.379029 2.703588 0.000000 15 H 3.376953 4.249203 3.754825 1.076561 0.000000 16 H 2.713466 3.763050 2.561784 1.074929 1.804510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413827 0.022980 -0.277011 2 1 0 1.799257 0.031848 -1.281497 3 6 0 0.997572 -1.193714 0.252832 4 1 0 1.336749 -2.103108 -0.212799 5 1 0 0.841716 -1.282721 1.312339 6 6 0 0.958020 1.220598 0.258941 7 1 0 1.273066 2.145721 -0.191459 8 1 0 0.813974 1.285622 1.322587 9 6 0 -1.414364 -0.018265 0.277965 10 1 0 -1.798541 -0.021649 1.282913 11 6 0 -0.993733 1.191879 -0.258182 12 1 0 -1.339775 2.107815 0.188102 13 1 0 -0.853522 1.260967 -1.321375 14 6 0 -0.961521 -1.220723 -0.254164 15 1 0 -1.268190 -2.140711 0.213339 16 1 0 -0.803543 -1.300320 -1.314438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861770 4.0263056 2.4675994 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 231.6114884998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.000419 -0.000939 -0.018440 Ang= -2.12 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) = -231.619235484 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067489 -0.000869870 0.002870365 2 1 -0.000351909 0.000123196 0.000186883 3 6 -0.000471691 0.001531006 -0.001183340 4 1 0.000216403 -0.000453321 -0.000039086 5 1 -0.000254891 0.000543774 -0.000939704 6 6 -0.000426319 -0.001226550 -0.001093460 7 1 0.000431404 -0.000042400 -0.000018750 8 1 0.001246527 -0.000089559 -0.000218310 9 6 -0.001289643 0.001094192 0.003085976 10 1 0.000377333 -0.000136595 0.000168902 11 6 0.000897885 0.000661880 -0.001416598 12 1 -0.000983025 -0.000100754 -0.000045790 13 1 -0.001098784 0.000744422 -0.000014085 14 6 0.000050516 -0.001504764 -0.000862826 15 1 0.000463275 0.000641102 -0.000039580 16 1 0.000125428 -0.000915758 -0.000440598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085976 RMS 0.000954208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209454 RMS 0.000492295 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07222 0.00405 0.01124 0.01240 0.01327 Eigenvalues --- 0.01559 0.01593 0.01862 0.02220 0.02459 Eigenvalues --- 0.02514 0.02706 0.02846 0.03287 0.03860 Eigenvalues --- 0.04085 0.04291 0.05568 0.05777 0.06516 Eigenvalues --- 0.07074 0.07562 0.07963 0.08564 0.13811 Eigenvalues --- 0.13864 0.14115 0.16229 0.22635 0.26221 Eigenvalues --- 0.30591 0.33460 0.37469 0.38633 0.39034 Eigenvalues --- 0.40300 0.40367 0.40436 0.40449 0.44748 Eigenvalues --- 0.46560 0.54745 Eigenvectors required to have negative eigenvalues: A9 A28 A10 A32 A25 1 0.21740 0.21218 -0.21029 -0.20935 0.20498 A16 R12 D43 R2 D13 1 0.20213 -0.18620 0.18145 0.17587 0.17474 RFO step: Lambda0=3.543844161D-05 Lambda=-1.92627232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526601 RMS(Int)= 0.00004212 Iteration 2 RMS(Cart)= 0.00002844 RMS(Int)= 0.00002535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00000 0.00000 -0.00005 -0.00005 2.03316 R2 2.62825 -0.00221 0.00000 -0.00279 -0.00279 2.62546 R3 2.62481 0.00137 0.00000 0.00161 0.00160 2.62641 R4 2.03429 -0.00026 0.00000 -0.00061 -0.00061 2.03368 R5 2.03070 -0.00032 0.00000 -0.00036 -0.00036 2.03034 R6 4.51629 0.00006 0.00000 -0.00163 -0.00164 4.51465 R7 4.51539 0.00012 0.00000 -0.00077 -0.00076 4.51463 R8 2.03351 0.00001 0.00000 -0.00006 -0.00006 2.03346 R9 2.03207 -0.00038 0.00000 -0.00200 -0.00200 2.03006 R10 4.54349 -0.00068 0.00000 -0.01922 -0.01922 4.52427 R11 4.54141 -0.00077 0.00000 -0.01640 -0.01641 4.52500 R12 5.90722 -0.00020 0.00000 -0.02631 -0.02630 5.88092 R13 2.03312 0.00000 0.00000 0.00001 0.00001 2.03314 R14 2.62450 0.00161 0.00000 0.00214 0.00214 2.62664 R15 2.62810 -0.00220 0.00000 -0.00246 -0.00245 2.62565 R16 2.03341 0.00013 0.00000 0.00011 0.00011 2.03352 R17 2.03074 0.00018 0.00000 0.00026 0.00026 2.03100 R18 2.03441 -0.00039 0.00000 -0.00070 -0.00070 2.03371 R19 2.03132 -0.00064 0.00000 -0.00161 -0.00160 2.02972 A1 2.06019 -0.00005 0.00000 0.00236 0.00235 2.06254 A2 2.06086 0.00004 0.00000 0.00132 0.00131 2.06218 A3 2.10490 0.00009 0.00000 -0.00135 -0.00137 2.10353 A4 2.07138 0.00032 0.00000 0.00415 0.00414 2.07552 A5 2.08458 -0.00038 0.00000 -0.00939 -0.00938 2.07520 A6 1.58555 0.00025 0.00000 0.00097 0.00097 1.58652 A7 1.98471 0.00000 0.00000 0.00260 0.00259 1.98730 A8 1.48681 0.00001 0.00000 0.00005 0.00004 1.48685 A9 2.13362 -0.00003 0.00000 0.00584 0.00583 2.13945 A10 1.00145 -0.00002 0.00000 -0.00521 -0.00523 0.99623 A11 2.07566 0.00007 0.00000 0.00045 0.00041 2.07606 A12 2.06890 0.00006 0.00000 0.00575 0.00570 2.07461 A13 1.57891 -0.00041 0.00000 -0.00488 -0.00487 1.57403 A14 1.98367 0.00005 0.00000 0.00249 0.00245 1.98612 A15 1.50179 -0.00046 0.00000 -0.00575 -0.00574 1.49605 A16 0.98576 -0.00044 0.00000 0.00581 0.00579 0.99156 A17 2.06177 -0.00008 0.00000 0.00050 0.00048 2.06225 A18 2.06116 -0.00015 0.00000 0.00126 0.00125 2.06241 A19 2.10256 0.00031 0.00000 0.00105 0.00105 2.10361 A20 1.57868 -0.00032 0.00000 -0.00419 -0.00419 1.57449 A21 1.50664 -0.00066 0.00000 -0.01264 -0.01264 1.49400 A22 2.07623 -0.00001 0.00000 -0.00012 -0.00023 2.07600 A23 2.06857 0.00007 0.00000 0.00576 0.00568 2.07425 A24 1.97966 0.00031 0.00000 0.00843 0.00832 1.98798 A25 0.98476 -0.00045 0.00000 0.00721 0.00718 0.99194 A26 1.58812 -0.00018 0.00000 -0.00358 -0.00358 1.58454 A27 1.47877 0.00045 0.00000 0.00937 0.00937 1.48814 A28 2.13391 0.00010 0.00000 0.00593 0.00591 2.13983 A29 2.07141 0.00043 0.00000 0.00375 0.00374 2.07515 A30 2.08207 -0.00014 0.00000 -0.00487 -0.00487 2.07720 A31 1.98988 -0.00040 0.00000 -0.00409 -0.00413 1.98575 A32 1.00109 -0.00001 0.00000 -0.00489 -0.00491 0.99618 D1 0.31868 -0.00027 0.00000 -0.00561 -0.00562 0.31307 D2 2.87785 -0.00038 0.00000 -0.00963 -0.00963 2.86822 D3 -1.16444 -0.00041 0.00000 -0.00606 -0.00606 -1.17050 D4 3.09656 -0.00002 0.00000 0.00179 0.00178 3.09834 D5 -0.62747 -0.00013 0.00000 -0.00223 -0.00223 -0.62969 D6 1.61343 -0.00016 0.00000 0.00134 0.00134 1.61477 D7 -0.33069 0.00023 0.00000 0.01119 0.01120 -0.31950 D8 -2.86709 -0.00009 0.00000 -0.00492 -0.00493 -2.87202 D9 1.16573 -0.00052 0.00000 0.00191 0.00192 1.16765 D10 -3.10843 0.00000 0.00000 0.00358 0.00359 -3.10484 D11 0.63836 -0.00032 0.00000 -0.01253 -0.01254 0.62582 D12 -1.61200 -0.00075 0.00000 -0.00570 -0.00569 -1.61769 D13 1.87306 0.00016 0.00000 0.00307 0.00304 1.87610 D14 -1.82368 0.00017 0.00000 -0.00002 -0.00003 -1.82372 D15 -0.08327 0.00016 0.00000 0.00514 0.00515 -0.07812 D16 -2.01645 -0.00001 0.00000 -0.00310 -0.00311 -2.01956 D17 2.19478 -0.00031 0.00000 -0.00718 -0.00718 2.18760 D18 0.18600 -0.00031 0.00000 -0.01152 -0.01153 0.17447 D19 -2.01540 -0.00002 0.00000 -0.00530 -0.00529 -2.02069 D20 2.19579 -0.00046 0.00000 -0.00912 -0.00909 2.18671 D21 0.18603 -0.00029 0.00000 -0.01150 -0.01152 0.17451 D22 -1.88053 0.00016 0.00000 0.00664 0.00667 -1.87386 D23 1.83582 -0.00015 0.00000 -0.00790 -0.00791 1.82791 D24 2.03585 -0.00016 0.00000 0.00035 0.00035 2.03620 D25 -2.17099 -0.00004 0.00000 0.00133 0.00134 -2.16965 D26 2.03613 -0.00017 0.00000 -0.00042 -0.00043 2.03570 D27 -2.17024 -0.00014 0.00000 0.00009 0.00007 -2.17017 D28 1.16341 -0.00047 0.00000 0.00323 0.00323 1.16664 D29 -0.33842 0.00046 0.00000 0.02000 0.02000 -0.31842 D30 -2.86690 -0.00029 0.00000 -0.00727 -0.00729 -2.87419 D31 -1.61314 -0.00068 0.00000 -0.00560 -0.00559 -1.61873 D32 -3.11496 0.00024 0.00000 0.01118 0.01118 -3.10379 D33 0.63974 -0.00050 0.00000 -0.01609 -0.01611 0.62363 D34 -1.16136 -0.00051 0.00000 -0.00889 -0.00890 -1.17026 D35 0.31401 -0.00011 0.00000 -0.00030 -0.00030 0.31371 D36 2.87986 -0.00044 0.00000 -0.01134 -0.01135 2.86850 D37 1.61531 -0.00029 0.00000 -0.00023 -0.00023 1.61508 D38 3.09068 0.00012 0.00000 0.00837 0.00837 3.09904 D39 -0.62666 -0.00022 0.00000 -0.00268 -0.00269 -0.62935 D40 -1.88164 0.00020 0.00000 0.00820 0.00825 -1.87339 D41 1.84075 -0.00040 0.00000 -0.01480 -0.01488 1.82587 D42 -0.08328 0.00015 0.00000 0.00510 0.00512 -0.07816 D43 1.87479 -0.00016 0.00000 0.00055 0.00053 1.87531 D44 -1.81705 -0.00022 0.00000 -0.00751 -0.00749 -1.82454 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.019776 0.001800 NO RMS Displacement 0.005263 0.001200 NO Predicted change in Energy=-7.899829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013540 0.233882 0.005626 2 1 0 0.341286 1.249444 -0.011694 3 6 0 -0.022608 -0.437175 1.222114 4 1 0 0.036709 0.134257 2.132117 5 1 0 -0.597520 -1.340301 1.312656 6 6 0 -0.036912 -0.473103 -1.190732 7 1 0 0.005378 0.070954 -2.118155 8 1 0 -0.609887 -1.380121 -1.246026 9 6 0 1.769808 -2.022793 0.024542 10 1 0 1.413929 -3.038081 0.033513 11 6 0 1.783652 -1.343274 -1.187913 12 1 0 1.731959 -1.908334 -2.102248 13 1 0 2.355712 -0.436930 -1.267856 14 6 0 1.789872 -1.324185 1.225403 15 1 0 1.738417 -1.875080 2.148472 16 1 0 2.365346 -0.419757 1.292409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.389332 2.121175 0.000000 4 H 2.129417 2.435638 1.076177 0.000000 5 H 2.127772 3.056475 1.074411 1.802244 0.000000 6 C 1.389836 2.121398 2.413156 3.378702 2.708000 7 H 2.130106 2.436976 3.378813 4.250859 3.758403 8 H 2.127738 3.056619 2.706615 3.758095 2.559022 9 C 2.876330 3.570647 2.676027 3.478271 2.780157 10 H 3.569900 4.419895 3.200176 4.045319 2.926532 11 C 2.672425 3.191566 3.145126 4.032060 3.452946 12 H 3.475484 4.034346 4.036607 4.997589 4.172613 13 H 2.772201 2.911994 3.443306 4.154978 4.024512 14 C 2.677261 3.201932 2.017890 2.454131 2.389040 15 H 3.479780 4.047337 2.454978 2.633157 2.537948 16 H 2.782473 2.929800 2.389051 2.536650 3.102642 6 7 8 9 10 6 C 0.000000 7 H 1.076058 0.000000 8 H 1.074263 1.801327 0.000000 9 C 2.672576 3.476800 2.773143 0.000000 10 H 3.191054 4.034822 2.912367 1.075890 0.000000 11 C 2.017835 2.455127 2.394528 1.389959 2.121543 12 H 2.453498 2.626578 2.548797 2.130204 2.436995 13 H 2.394139 2.550495 3.112051 2.128036 3.057205 14 C 3.146297 4.038590 3.445277 1.389433 2.121173 15 H 4.033313 4.999458 4.157178 2.129291 2.435347 16 H 3.455383 4.176385 4.027153 2.128820 3.057062 11 12 13 14 15 11 C 0.000000 12 H 1.076092 0.000000 13 H 1.074757 1.802861 0.000000 14 C 2.413400 3.379031 2.706240 0.000000 15 H 3.378805 4.250855 3.757742 1.076192 0.000000 16 H 2.709842 3.760417 2.560340 1.074081 1.801069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411243 -0.010203 -0.277358 2 1 0 1.802096 -0.009465 -1.279755 3 6 0 0.966318 -1.215058 0.252368 4 1 0 1.281095 -2.134564 -0.209782 5 1 0 0.814830 -1.291416 1.313302 6 6 0 0.984697 1.198012 0.261086 7 1 0 1.318121 2.116090 -0.190425 8 1 0 0.831073 1.267539 1.322032 9 6 0 -1.410942 0.013401 0.277607 10 1 0 -1.800712 0.021004 1.280384 11 6 0 -0.964197 1.214090 -0.261607 12 1 0 -1.280568 2.137835 0.190696 13 1 0 -0.808586 1.279789 -1.323007 14 6 0 -0.987388 -1.199181 -0.252270 15 1 0 -1.318239 -2.112807 0.210345 16 1 0 -0.837496 -1.280368 -1.312738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5875797 4.0415245 2.4739026 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 231.8035511540 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000249 0.000431 0.011631 Ang= 1.33 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) = -231.619311664 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104294 -0.000021053 0.000000021 2 1 -0.000034405 -0.000021733 -0.000014457 3 6 -0.000366518 0.000163161 -0.000061725 4 1 -0.000174761 -0.000162952 -0.000031838 5 1 0.000010351 0.000148639 -0.000002113 6 6 0.000173297 0.000593188 0.000264347 7 1 0.000020098 -0.000028454 -0.000006586 8 1 0.000170461 -0.000109065 0.000012018 9 6 0.000303348 0.000255897 -0.000095081 10 1 0.000065603 0.000015746 -0.000011019 11 6 -0.000284317 -0.000343816 0.000389843 12 1 0.000179300 0.000113937 0.000002784 13 1 -0.000283810 -0.000314996 -0.000098341 14 6 0.000142782 -0.000468835 -0.000066662 15 1 0.000038371 0.000118942 -0.000041951 16 1 0.000144496 0.000061393 -0.000239239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593188 RMS 0.000196486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406589 RMS 0.000118516 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07384 0.00636 0.01108 0.01193 0.01251 Eigenvalues --- 0.01528 0.01607 0.01868 0.02219 0.02469 Eigenvalues --- 0.02580 0.02830 0.02913 0.03331 0.03824 Eigenvalues --- 0.04113 0.04564 0.05668 0.05977 0.06558 Eigenvalues --- 0.07126 0.07692 0.08413 0.08591 0.13852 Eigenvalues --- 0.13873 0.14152 0.16334 0.22759 0.26244 Eigenvalues --- 0.30816 0.33705 0.37486 0.38633 0.39034 Eigenvalues --- 0.40306 0.40368 0.40432 0.40452 0.44756 Eigenvalues --- 0.46567 0.54760 Eigenvectors required to have negative eigenvalues: A9 A28 A32 A10 A25 1 0.22501 0.22231 -0.21940 -0.21849 0.19314 D43 A16 D13 R2 R15 1 0.19035 0.18903 0.18211 0.17253 0.16797 RFO step: Lambda0=4.722536903D-09 Lambda=-3.74928425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00790820 RMS(Int)= 0.00003721 Iteration 2 RMS(Cart)= 0.00004659 RMS(Int)= 0.00001294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00003 0.00000 -0.00019 -0.00019 2.03297 R2 2.62546 -0.00014 0.00000 -0.00028 -0.00027 2.62519 R3 2.62641 -0.00025 0.00000 -0.00020 -0.00021 2.62620 R4 2.03368 -0.00012 0.00000 -0.00028 -0.00028 2.03341 R5 2.03034 -0.00015 0.00000 -0.00105 -0.00105 2.02930 R6 4.51465 0.00029 0.00000 0.00625 0.00624 4.52090 R7 4.51463 0.00022 0.00000 0.00448 0.00448 4.51911 R8 2.03346 -0.00001 0.00000 -0.00019 -0.00019 2.03326 R9 2.03006 0.00027 0.00000 0.00000 -0.00001 2.03005 R10 4.52427 -0.00004 0.00000 -0.01518 -0.01517 4.50910 R11 4.52500 0.00003 0.00000 -0.01364 -0.01363 4.51137 R12 5.88092 -0.00022 0.00000 -0.02280 -0.02280 5.85812 R13 2.03314 -0.00004 0.00000 -0.00018 -0.00018 2.03296 R14 2.62664 -0.00041 0.00000 -0.00112 -0.00112 2.62552 R15 2.62565 -0.00025 0.00000 -0.00091 -0.00090 2.62474 R16 2.03352 -0.00007 0.00000 -0.00037 -0.00037 2.03314 R17 2.03100 -0.00010 0.00000 -0.00256 -0.00257 2.02843 R18 2.03371 -0.00010 0.00000 -0.00033 -0.00033 2.03338 R19 2.02972 0.00004 0.00000 0.00036 0.00037 2.03009 A1 2.06254 0.00005 0.00000 0.00154 0.00155 2.06409 A2 2.06218 0.00003 0.00000 0.00080 0.00080 2.06298 A3 2.10353 -0.00010 0.00000 -0.00118 -0.00120 2.10233 A4 2.07552 -0.00001 0.00000 0.00168 0.00169 2.07721 A5 2.07520 0.00020 0.00000 0.00292 0.00290 2.07810 A6 1.58652 -0.00012 0.00000 -0.00968 -0.00969 1.57683 A7 1.98730 -0.00016 0.00000 -0.00184 -0.00184 1.98546 A8 1.48685 0.00017 0.00000 0.01037 0.01039 1.49724 A9 2.13945 -0.00011 0.00000 -0.00428 -0.00431 2.13514 A10 0.99623 0.00015 0.00000 0.00560 0.00557 1.00179 A11 2.07606 0.00003 0.00000 0.00209 0.00210 2.07817 A12 2.07461 -0.00001 0.00000 -0.00170 -0.00171 2.07289 A13 1.57403 0.00022 0.00000 0.00856 0.00856 1.58259 A14 1.98612 0.00001 0.00000 0.00111 0.00110 1.98722 A15 1.49605 0.00004 0.00000 -0.00465 -0.00466 1.49138 A16 0.99156 0.00021 0.00000 0.00545 0.00543 0.99699 A17 2.06225 0.00003 0.00000 0.00116 0.00116 2.06341 A18 2.06241 0.00001 0.00000 0.00256 0.00257 2.06498 A19 2.10361 -0.00006 0.00000 -0.00254 -0.00255 2.10106 A20 1.57449 0.00014 0.00000 0.00828 0.00828 1.58277 A21 1.49400 0.00012 0.00000 -0.00098 -0.00100 1.49300 A22 2.07600 0.00009 0.00000 0.00285 0.00286 2.07886 A23 2.07425 -0.00002 0.00000 -0.00119 -0.00121 2.07304 A24 1.98798 -0.00013 0.00000 -0.00205 -0.00205 1.98593 A25 0.99194 0.00022 0.00000 0.00598 0.00597 0.99791 A26 1.58454 0.00010 0.00000 -0.00372 -0.00375 1.58079 A27 1.48814 0.00005 0.00000 0.00884 0.00886 1.49700 A28 2.13983 -0.00017 0.00000 -0.00380 -0.00384 2.13598 A29 2.07515 0.00002 0.00000 0.00216 0.00216 2.07731 A30 2.07720 0.00002 0.00000 -0.00325 -0.00326 2.07394 A31 1.98575 -0.00002 0.00000 0.00134 0.00135 1.98710 A32 0.99618 0.00014 0.00000 0.00489 0.00486 1.00104 D1 0.31307 0.00005 0.00000 0.00007 0.00006 0.31313 D2 2.86822 0.00005 0.00000 0.00451 0.00452 2.87274 D3 -1.17050 -0.00008 0.00000 -0.00637 -0.00638 -1.17688 D4 3.09834 0.00001 0.00000 0.00384 0.00383 3.10217 D5 -0.62969 0.00001 0.00000 0.00828 0.00829 -0.62141 D6 1.61477 -0.00012 0.00000 -0.00260 -0.00262 1.61215 D7 -0.31950 -0.00002 0.00000 0.00778 0.00778 -0.31172 D8 -2.87202 -0.00007 0.00000 0.00469 0.00469 -2.86733 D9 1.16765 0.00014 0.00000 0.00712 0.00711 1.17476 D10 -3.10484 0.00002 0.00000 0.00386 0.00386 -3.10097 D11 0.62582 -0.00003 0.00000 0.00078 0.00078 0.62660 D12 -1.61769 0.00018 0.00000 0.00320 0.00320 -1.61449 D13 1.87610 -0.00006 0.00000 -0.00685 -0.00687 1.86923 D14 -1.82372 -0.00002 0.00000 -0.00159 -0.00160 -1.82531 D15 -0.07812 0.00002 0.00000 0.00828 0.00827 -0.06985 D16 -2.01956 -0.00015 0.00000 -0.01238 -0.01243 -2.03199 D17 2.18760 -0.00015 0.00000 -0.01462 -0.01461 2.17299 D18 0.17447 -0.00005 0.00000 -0.01841 -0.01839 0.15607 D19 -2.02069 -0.00008 0.00000 -0.00943 -0.00944 -2.03012 D20 2.18671 -0.00008 0.00000 -0.01165 -0.01165 2.17506 D21 0.17451 -0.00005 0.00000 -0.01838 -0.01836 0.15614 D22 -1.87386 -0.00004 0.00000 -0.00248 -0.00247 -1.87633 D23 1.82791 -0.00009 0.00000 -0.00580 -0.00579 1.82211 D24 2.03620 -0.00004 0.00000 -0.00503 -0.00505 2.03115 D25 -2.16965 -0.00003 0.00000 -0.00348 -0.00349 -2.17314 D26 2.03570 -0.00005 0.00000 -0.00448 -0.00449 2.03121 D27 -2.17017 0.00002 0.00000 -0.00229 -0.00228 -2.17246 D28 1.16664 0.00014 0.00000 0.01001 0.01000 1.17664 D29 -0.31842 -0.00007 0.00000 0.00666 0.00665 -0.31177 D30 -2.87419 0.00007 0.00000 0.00806 0.00805 -2.86614 D31 -1.61873 0.00018 0.00000 0.00578 0.00578 -1.61295 D32 -3.10379 -0.00004 0.00000 0.00243 0.00243 -3.10136 D33 0.62363 0.00011 0.00000 0.00383 0.00383 0.62746 D34 -1.17026 -0.00007 0.00000 -0.00637 -0.00638 -1.17664 D35 0.31371 0.00005 0.00000 0.00160 0.00159 0.31530 D36 2.86850 0.00006 0.00000 0.00250 0.00249 2.87099 D37 1.61508 -0.00010 0.00000 -0.00242 -0.00244 1.61264 D38 3.09904 0.00001 0.00000 0.00554 0.00554 3.10458 D39 -0.62935 0.00003 0.00000 0.00644 0.00644 -0.62291 D40 -1.87339 -0.00003 0.00000 -0.00278 -0.00276 -1.87615 D41 1.82587 0.00004 0.00000 -0.00301 -0.00300 1.82287 D42 -0.07816 0.00003 0.00000 0.00828 0.00827 -0.06989 D43 1.87531 0.00005 0.00000 -0.00339 -0.00339 1.87192 D44 -1.82454 0.00008 0.00000 -0.00217 -0.00217 -1.82671 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.026192 0.001800 NO RMS Displacement 0.007907 0.001200 NO Predicted change in Energy=-1.880919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014600 0.238195 0.008230 2 1 0 0.336721 1.254933 -0.004740 3 6 0 -0.028916 -0.437407 1.221985 4 1 0 0.022849 0.129158 2.135313 5 1 0 -0.596867 -1.344776 1.307334 6 6 0 -0.032906 -0.465627 -1.189950 7 1 0 0.016894 0.078625 -2.116768 8 1 0 -0.606775 -1.371868 -1.248500 9 6 0 1.771047 -2.027605 0.026259 10 1 0 1.421654 -3.045005 0.038892 11 6 0 1.779657 -1.350845 -1.187107 12 1 0 1.724501 -1.915069 -2.101523 13 1 0 2.351774 -0.446440 -1.270293 14 6 0 1.792975 -1.323659 1.223411 15 1 0 1.750952 -1.868620 2.150269 16 1 0 2.362641 -0.414586 1.279416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075803 0.000000 3 C 1.389188 2.121924 0.000000 4 H 2.130205 2.438383 1.076032 0.000000 5 H 2.128967 3.058041 1.073858 1.800578 0.000000 6 C 1.389724 2.121715 2.412103 3.378499 2.706913 7 H 2.131213 2.438576 3.378707 4.252386 3.758623 8 H 2.126580 3.055685 2.703782 3.754957 2.555997 9 C 2.884911 3.582361 2.682976 3.486536 2.777486 10 H 3.583736 4.434913 3.209895 4.053017 2.928165 11 C 2.678289 3.204705 3.147861 4.039215 3.445306 12 H 3.480241 4.046152 4.037779 5.002526 4.163447 13 H 2.775441 2.925190 3.446624 4.165737 4.018165 14 C 2.680183 3.205959 2.026014 2.464871 2.391409 15 H 3.484849 4.049777 2.465362 2.641530 2.548962 16 H 2.773682 2.922448 2.392355 2.550068 3.102373 6 7 8 9 10 6 C 0.000000 7 H 1.075956 0.000000 8 H 1.074257 1.801883 0.000000 9 C 2.678281 3.479342 2.776516 0.000000 10 H 3.206087 4.046886 2.927677 1.075796 0.000000 11 C 2.017177 2.452547 2.387314 1.389365 2.121654 12 H 2.453636 2.625066 2.541174 2.131264 2.439231 13 H 2.386110 2.538479 3.099985 2.125646 3.054771 14 C 3.145532 4.034558 3.445500 1.388955 2.122262 15 H 4.038267 5.000632 4.166206 2.130047 2.439309 16 H 3.440787 4.156903 4.015492 2.126550 3.056707 11 12 13 14 15 11 C 0.000000 12 H 1.075894 0.000000 13 H 1.073399 1.800356 0.000000 14 C 2.410708 3.377816 2.701912 0.000000 15 H 3.377423 4.252127 3.752842 1.076017 0.000000 16 H 2.701885 3.753587 2.549931 1.074276 1.801878 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415339 0.014595 -0.276274 2 1 0 1.812303 0.019073 -1.276150 3 6 0 0.992946 -1.196015 0.258378 4 1 0 1.328979 -2.112299 -0.194777 5 1 0 0.831957 -1.270769 1.317465 6 6 0 0.962644 1.215897 0.255961 7 1 0 1.274228 2.139732 -0.199149 8 1 0 0.805985 1.285095 1.316478 9 6 0 -1.415994 -0.014896 0.276348 10 1 0 -1.814853 -0.019058 1.275464 11 6 0 -0.988519 1.195386 -0.255456 12 1 0 -1.320462 2.112788 0.198125 13 1 0 -0.832608 1.267942 -1.314990 14 6 0 -0.965969 -1.215215 -0.258355 15 1 0 -1.283910 -2.139179 0.192220 16 1 0 -0.804293 -1.281830 -1.318305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951512 4.0246391 2.4685178 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 231.7022296411 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000232 0.000784 -0.009504 Ang= -1.09 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) = -231.619310501 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190180 -0.000656303 0.000877474 2 1 0.000118640 -0.000038377 0.000140393 3 6 -0.000374700 0.000563909 -0.000392387 4 1 0.000305264 -0.000046164 -0.000018630 5 1 -0.000309755 -0.000052279 -0.000291023 6 6 0.000488883 -0.001140212 -0.000357610 7 1 -0.000279143 0.000114367 0.000051028 8 1 -0.000249064 0.000158660 -0.000172265 9 6 -0.000561226 0.000341167 0.000952035 10 1 -0.000161791 0.000049677 0.000138863 11 6 -0.000708183 0.000811127 -0.000725959 12 1 0.000153152 -0.000215356 0.000037651 13 1 0.000593529 0.000415380 -0.000142328 14 6 0.001096125 -0.000345815 -0.000242803 15 1 -0.000305094 0.000162707 0.000038525 16 1 0.000003183 -0.000122486 0.000107036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140212 RMS 0.000439151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835645 RMS 0.000242072 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07350 -0.00148 0.01146 0.01233 0.01374 Eigenvalues --- 0.01582 0.01717 0.01856 0.02306 0.02512 Eigenvalues --- 0.02590 0.02839 0.02905 0.03381 0.03631 Eigenvalues --- 0.04187 0.04529 0.05652 0.05990 0.06592 Eigenvalues --- 0.07162 0.07689 0.08592 0.09068 0.13871 Eigenvalues --- 0.13901 0.14170 0.16534 0.22897 0.26329 Eigenvalues --- 0.30881 0.33844 0.37505 0.38636 0.39034 Eigenvalues --- 0.40307 0.40369 0.40424 0.40455 0.44785 Eigenvalues --- 0.46571 0.54715 Eigenvectors required to have negative eigenvalues: A9 A28 A32 A10 D43 1 0.23034 0.22875 -0.22828 -0.22805 0.19781 D13 R11 D39 R2 D5 1 0.19703 0.17871 -0.17852 0.17371 -0.17112 RFO step: Lambda0=1.068029039D-05 Lambda=-1.52107915D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.08003416 RMS(Int)= 0.00410584 Iteration 2 RMS(Cart)= 0.00507014 RMS(Int)= 0.00159021 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00159020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00000 0.00000 0.00015 0.00015 2.03312 R2 2.62519 -0.00084 0.00000 -0.00020 -0.00081 2.62438 R3 2.62620 0.00048 0.00000 -0.00862 -0.00870 2.61750 R4 2.03341 -0.00003 0.00000 -0.00231 -0.00231 2.03109 R5 2.02930 -0.00002 0.00000 0.00417 0.00446 2.03376 R6 4.52090 0.00002 0.00000 0.00063 0.00126 4.52216 R7 4.51911 0.00011 0.00000 0.05170 0.05150 4.57061 R8 2.03326 0.00000 0.00000 0.00016 0.00016 2.03343 R9 2.03005 -0.00041 0.00000 -0.01553 -0.01469 2.01536 R10 4.50910 -0.00009 0.00000 -0.08179 -0.08095 4.42815 R11 4.51137 -0.00032 0.00000 -0.10641 -0.10575 4.40562 R12 5.85812 0.00042 0.00000 -0.12597 -0.12789 5.73023 R13 2.03296 0.00001 0.00000 0.00004 0.00004 2.03300 R14 2.62552 0.00083 0.00000 0.00185 0.00241 2.62793 R15 2.62474 -0.00055 0.00000 0.01018 0.01019 2.63493 R16 2.03314 0.00007 0.00000 0.00085 0.00085 2.03400 R17 2.02843 0.00013 0.00000 0.00442 0.00556 2.03399 R18 2.03338 -0.00004 0.00000 -0.00047 -0.00047 2.03291 R19 2.03009 -0.00023 0.00000 -0.00590 -0.00682 2.02327 A1 2.06409 -0.00021 0.00000 0.01058 0.01069 2.07478 A2 2.06298 -0.00003 0.00000 0.00802 0.00850 2.07147 A3 2.10233 0.00029 0.00000 -0.00047 -0.00302 2.09931 A4 2.07721 0.00016 0.00000 0.01963 0.02054 2.09775 A5 2.07810 -0.00031 0.00000 -0.04562 -0.04385 2.03425 A6 1.57683 0.00008 0.00000 -0.08314 -0.08449 1.49234 A7 1.98546 0.00016 0.00000 0.03226 0.03060 2.01606 A8 1.49724 -0.00022 0.00000 0.02130 0.02157 1.51881 A9 2.13514 0.00018 0.00000 0.06496 0.06105 2.19619 A10 1.00179 -0.00022 0.00000 -0.04862 -0.05209 0.94971 A11 2.07817 0.00002 0.00000 -0.00225 -0.00190 2.07626 A12 2.07289 -0.00015 0.00000 0.01024 0.01169 2.08458 A13 1.58259 -0.00020 0.00000 0.05602 0.05445 1.63704 A14 1.98722 -0.00004 0.00000 -0.00795 -0.00884 1.97838 A15 1.49138 -0.00012 0.00000 -0.03467 -0.03336 1.45803 A16 0.99699 -0.00052 0.00000 0.01904 0.01621 1.01320 A17 2.06341 -0.00009 0.00000 -0.00272 -0.00316 2.06025 A18 2.06498 -0.00021 0.00000 0.00066 0.00029 2.06527 A19 2.10106 0.00033 0.00000 0.02289 0.02125 2.12230 A20 1.58277 -0.00022 0.00000 0.04935 0.04737 1.63014 A21 1.49300 -0.00014 0.00000 -0.03962 -0.03853 1.45446 A22 2.07886 -0.00006 0.00000 -0.01081 -0.01064 2.06822 A23 2.07304 -0.00007 0.00000 0.02098 0.02277 2.09582 A24 1.98593 0.00006 0.00000 -0.00926 -0.01020 1.97573 A25 0.99791 -0.00059 0.00000 0.00922 0.00616 1.00407 A26 1.58079 -0.00035 0.00000 -0.13688 -0.13680 1.44400 A27 1.49700 -0.00009 0.00000 0.03490 0.03589 1.53289 A28 2.13598 0.00024 0.00000 0.03382 0.03004 2.16602 A29 2.07731 0.00017 0.00000 0.01111 0.01086 2.08816 A30 2.07394 0.00002 0.00000 0.01540 0.01506 2.08900 A31 1.98710 -0.00004 0.00000 0.01690 0.01472 2.00182 A32 1.00104 -0.00019 0.00000 -0.02650 -0.03044 0.97060 D1 0.31313 -0.00016 0.00000 -0.00527 -0.00615 0.30698 D2 2.87274 -0.00009 0.00000 0.01684 0.01691 2.88966 D3 -1.17688 0.00006 0.00000 0.01735 0.01931 -1.15758 D4 3.10217 -0.00004 0.00000 0.05369 0.05146 -3.12956 D5 -0.62141 0.00004 0.00000 0.07580 0.07452 -0.54688 D6 1.61215 0.00018 0.00000 0.07631 0.07692 1.68907 D7 -0.31172 -0.00015 0.00000 0.05074 0.05141 -0.26031 D8 -2.86733 0.00016 0.00000 0.05325 0.05257 -2.81476 D9 1.17476 -0.00040 0.00000 0.04233 0.04341 1.21818 D10 -3.10097 -0.00024 0.00000 -0.00869 -0.00653 -3.10751 D11 0.62660 0.00007 0.00000 -0.00618 -0.00537 0.62123 D12 -1.61449 -0.00049 0.00000 -0.01710 -0.01453 -1.62902 D13 1.86923 0.00002 0.00000 -0.01949 -0.02353 1.84570 D14 -1.82531 0.00010 0.00000 -0.00079 -0.00327 -1.82858 D15 -0.06985 0.00003 0.00000 0.08734 0.08919 0.01934 D16 -2.03199 0.00021 0.00000 -0.10331 -0.10124 -2.13323 D17 2.17299 0.00004 0.00000 -0.12901 -0.12810 2.04488 D18 0.15607 -0.00004 0.00000 -0.19640 -0.19913 -0.04306 D19 -2.03012 0.00011 0.00000 -0.12701 -0.12600 -2.15613 D20 2.17506 -0.00009 0.00000 -0.14793 -0.14678 2.02828 D21 0.15614 -0.00003 0.00000 -0.19915 -0.19847 -0.04232 D22 -1.87633 -0.00004 0.00000 0.00733 0.01049 -1.86585 D23 1.82211 0.00024 0.00000 0.00827 0.00983 1.83194 D24 2.03115 -0.00018 0.00000 -0.12093 -0.12060 1.91055 D25 -2.17314 -0.00014 0.00000 -0.12685 -0.12705 -2.30019 D26 2.03121 -0.00016 0.00000 -0.11003 -0.10957 1.92164 D27 -2.17246 -0.00019 0.00000 -0.12378 -0.12411 -2.29657 D28 1.17664 -0.00041 0.00000 0.03892 0.03913 1.21577 D29 -0.31177 -0.00012 0.00000 0.05639 0.05696 -0.25481 D30 -2.86614 -0.00002 0.00000 0.05773 0.05681 -2.80933 D31 -1.61295 -0.00047 0.00000 -0.02689 -0.02551 -1.63847 D32 -3.10136 -0.00018 0.00000 -0.00941 -0.00769 -3.10905 D33 0.62746 -0.00008 0.00000 -0.00808 -0.00783 0.61962 D34 -1.17664 0.00002 0.00000 -0.00862 -0.00823 -1.18487 D35 0.31530 -0.00028 0.00000 -0.04513 -0.04614 0.26916 D36 2.87099 -0.00003 0.00000 0.03991 0.04029 2.91128 D37 1.61264 0.00010 0.00000 0.05658 0.05593 1.66857 D38 3.10458 -0.00020 0.00000 0.02007 0.01801 3.12259 D39 -0.62291 0.00005 0.00000 0.10510 0.10445 -0.51846 D40 -1.87615 0.00003 0.00000 0.00204 0.00486 -1.87129 D41 1.82287 0.00017 0.00000 0.00450 0.00560 1.82847 D42 -0.06989 0.00002 0.00000 0.08942 0.08865 0.01875 D43 1.87192 -0.00028 0.00000 -0.06700 -0.07050 1.80142 D44 -1.82671 0.00003 0.00000 0.01200 0.01059 -1.81612 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.270503 0.001800 NO RMS Displacement 0.081211 0.001200 NO Predicted change in Energy=-4.596755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027292 0.219648 0.034150 2 1 0 0.362401 1.241187 0.075146 3 6 0 -0.030252 -0.515045 1.211252 4 1 0 -0.022354 -0.013986 2.162089 5 1 0 -0.586581 -1.435685 1.177056 6 6 0 0.002855 -0.423366 -1.192429 7 1 0 0.080529 0.164332 -2.090452 8 1 0 -0.589998 -1.301779 -1.312024 9 6 0 1.732090 -1.996384 0.058780 10 1 0 1.389705 -3.013984 0.126904 11 6 0 1.736620 -1.390501 -1.192926 12 1 0 1.632354 -2.012641 -2.065042 13 1 0 2.337888 -0.514742 -1.366218 14 6 0 1.824248 -1.249251 1.232450 15 1 0 1.800124 -1.749176 2.184694 16 1 0 2.354680 -0.319220 1.228799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.388760 2.128208 0.000000 4 H 2.141302 2.465528 1.074809 0.000000 5 H 2.103141 3.046378 1.076220 1.819305 0.000000 6 C 1.385121 2.122913 2.405657 3.379500 2.643233 7 H 2.125988 2.434930 3.372696 4.257521 3.698878 8 H 2.123198 3.049259 2.701701 3.748345 2.492681 9 C 2.796022 3.515421 2.574569 3.381107 2.634608 10 H 3.510149 4.377729 3.071934 3.890485 2.738530 11 C 2.649546 3.228353 3.109394 4.030497 3.319054 12 H 3.459182 4.096411 3.967512 4.959972 3.970862 13 H 2.799859 3.010543 3.500206 4.274395 3.983579 14 C 2.612018 3.111050 1.994663 2.408329 2.418661 15 H 3.412337 3.931859 2.412663 2.516510 2.609592 16 H 2.671011 2.781180 2.393023 2.571865 3.146457 6 7 8 9 10 6 C 0.000000 7 H 1.076043 0.000000 8 H 1.066483 1.790262 0.000000 9 C 2.651446 3.466344 2.784542 0.000000 10 H 3.221070 4.090513 2.986868 1.075815 0.000000 11 C 1.985269 2.442477 2.331353 1.390641 2.120849 12 H 2.437727 2.673577 2.451777 2.126225 2.422023 13 H 2.343274 2.466035 3.032306 2.143099 3.061809 14 C 3.143182 4.010043 3.507946 1.394346 2.127285 15 H 4.048816 4.989528 4.259094 2.141320 2.450037 16 H 3.377021 4.052531 4.011525 2.137625 3.067100 11 12 13 14 15 11 C 0.000000 12 H 1.076344 0.000000 13 H 1.076339 1.797174 0.000000 14 C 2.431065 3.390138 2.748891 0.000000 15 H 3.397204 4.261199 3.797630 1.075768 0.000000 16 H 2.719263 3.773436 2.602426 1.070668 1.807220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105112 -0.814276 -0.287387 2 1 0 1.406072 -1.100987 -1.279729 3 6 0 0.070602 -1.508254 0.326484 4 1 0 -0.227417 -2.472540 -0.043045 5 1 0 -0.044017 -1.362428 1.386600 6 6 0 1.500171 0.422161 0.196050 7 1 0 2.282595 0.955640 -0.314909 8 1 0 1.480143 0.605003 1.246552 9 6 0 -1.126883 0.770449 0.282337 10 1 0 -1.484921 0.963857 1.278219 11 6 0 -0.083122 1.552294 -0.200531 12 1 0 0.165708 2.458118 0.324906 13 1 0 0.101154 1.611971 -1.259298 14 6 0 -1.478845 -0.434293 -0.325053 15 1 0 -2.280390 -1.022835 0.085338 16 1 0 -1.321132 -0.564288 -1.376032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675974 4.1916214 2.5353992 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 233.3020585116 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950840 0.001732 -0.001062 0.309675 Ang= 36.08 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=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615863625 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012098158 0.010158586 0.003177714 2 1 0.001592400 -0.000879039 0.000300507 3 6 0.000310686 0.005389092 -0.004439605 4 1 -0.002668573 0.000708380 -0.000145637 5 1 0.002201401 0.000515378 0.005444354 6 6 0.001446392 0.002116292 -0.002432108 7 1 0.000376424 0.000285482 0.000113933 8 1 -0.005478102 -0.003822061 0.000412366 9 6 0.018459012 -0.004634329 0.001527772 10 1 -0.001319008 0.000876765 0.000951865 11 6 0.002164958 0.001959473 0.001524129 12 1 -0.000036489 -0.000229744 0.000320175 13 1 0.001252458 -0.002248113 0.002422148 14 6 -0.010897341 -0.009860672 -0.008472415 15 1 0.002574458 -0.001165576 -0.000891116 16 1 0.002119483 0.000830084 0.000185919 ------------------------------------------------------------------- Cartesian Forces: Max 0.018459012 RMS 0.004798077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007291263 RMS 0.002748990 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07110 -0.00421 0.01149 0.01244 0.01416 Eigenvalues --- 0.01500 0.01592 0.01853 0.02313 0.02505 Eigenvalues --- 0.02591 0.02843 0.03048 0.03451 0.03660 Eigenvalues --- 0.04469 0.04778 0.05627 0.05886 0.06806 Eigenvalues --- 0.07169 0.07929 0.08673 0.10243 0.13904 Eigenvalues --- 0.14229 0.14464 0.17170 0.22633 0.26222 Eigenvalues --- 0.30856 0.33913 0.37713 0.38632 0.39036 Eigenvalues --- 0.40308 0.40369 0.40429 0.40455 0.44727 Eigenvalues --- 0.46582 0.54726 Eigenvectors required to have negative eigenvalues: A32 A9 A28 A10 D43 1 0.22487 -0.22470 -0.22213 0.22171 -0.20298 D39 D13 D5 A25 R2 1 0.19581 -0.18694 0.17722 -0.17071 -0.16969 RFO step: Lambda0=1.359731552D-04 Lambda=-7.34753679D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.05042883 RMS(Int)= 0.00220152 Iteration 2 RMS(Cart)= 0.00186355 RMS(Int)= 0.00077897 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00077897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00033 0.00000 -0.00098 -0.00098 2.03214 R2 2.62438 -0.00031 0.00000 0.01703 0.01751 2.64189 R3 2.61750 0.00380 0.00000 0.01172 0.01094 2.62844 R4 2.03109 0.00018 0.00000 0.00117 0.00117 2.03226 R5 2.03376 0.00174 0.00000 0.00509 0.00556 2.03932 R6 4.52216 0.00274 0.00000 0.02909 0.02920 4.55136 R7 4.57061 0.00128 0.00000 0.02639 0.02611 4.59672 R8 2.03343 0.00009 0.00000 0.00203 0.00203 2.03545 R9 2.01536 0.00449 0.00000 0.01506 0.01457 2.02993 R10 4.42815 0.00327 0.00000 0.12891 0.12859 4.55674 R11 4.40562 0.00606 0.00000 0.14801 0.14799 4.55361 R12 5.73023 0.00027 0.00000 0.12929 0.12963 5.85986 R13 2.03300 -0.00035 0.00000 -0.00085 -0.00085 2.03215 R14 2.62793 -0.00154 0.00000 -0.00773 -0.00807 2.61986 R15 2.63493 -0.00603 0.00000 -0.00504 -0.00414 2.63080 R16 2.03400 -0.00012 0.00000 0.00146 0.00146 2.03546 R17 2.03399 -0.00155 0.00000 -0.00291 -0.00369 2.03030 R18 2.03291 -0.00030 0.00000 -0.00092 -0.00092 2.03199 R19 2.02327 0.00440 0.00000 0.01198 0.01259 2.03586 A1 2.07478 0.00103 0.00000 -0.00402 -0.00441 2.07037 A2 2.07147 0.00096 0.00000 -0.00798 -0.00899 2.06249 A3 2.09931 -0.00294 0.00000 -0.00720 -0.00827 2.09105 A4 2.09775 -0.00153 0.00000 0.00116 0.00063 2.09838 A5 2.03425 0.00313 0.00000 -0.00658 -0.00703 2.02722 A6 1.49234 0.00110 0.00000 -0.03458 -0.03337 1.45897 A7 2.01606 -0.00152 0.00000 -0.01307 -0.01306 2.00300 A8 1.51881 0.00381 0.00000 0.08825 0.08860 1.60741 A9 2.19619 -0.00570 0.00000 -0.01846 -0.02079 2.17540 A10 0.94971 0.00613 0.00000 0.01743 0.01613 0.96584 A11 2.07626 -0.00222 0.00000 -0.02756 -0.02697 2.04929 A12 2.08458 0.00259 0.00000 0.01808 0.01701 2.10159 A13 1.63704 0.00078 0.00000 0.02126 0.02046 1.65750 A14 1.97838 0.00051 0.00000 -0.00835 -0.00818 1.97020 A15 1.45803 0.00149 0.00000 0.00245 0.00237 1.46040 A16 1.01320 0.00369 0.00000 -0.00327 -0.00421 1.00899 A17 2.06025 0.00239 0.00000 0.01735 0.01629 2.07654 A18 2.06527 0.00058 0.00000 0.01556 0.01458 2.07984 A19 2.12230 -0.00377 0.00000 -0.05089 -0.05129 2.07101 A20 1.63014 0.00225 0.00000 0.06066 0.06127 1.69141 A21 1.45446 0.00093 0.00000 -0.03481 -0.03458 1.41988 A22 2.06822 -0.00163 0.00000 -0.01554 -0.01460 2.05361 A23 2.09582 0.00073 0.00000 -0.02316 -0.02475 2.07107 A24 1.97573 0.00064 0.00000 0.02395 0.02402 1.99975 A25 1.00407 0.00463 0.00000 0.00444 0.00355 1.00762 A26 1.44400 0.00729 0.00000 0.02008 0.02031 1.46431 A27 1.53289 0.00145 0.00000 0.06137 0.06110 1.59399 A28 2.16602 -0.00604 0.00000 -0.02000 -0.02197 2.14405 A29 2.08816 -0.00061 0.00000 0.02220 0.02038 2.10854 A30 2.08900 -0.00158 0.00000 -0.06402 -0.06393 2.02507 A31 2.00182 0.00074 0.00000 0.01651 0.01630 2.01812 A32 0.97060 0.00565 0.00000 0.01669 0.01517 0.98577 D1 0.30698 0.00173 0.00000 0.10084 0.10091 0.40789 D2 2.88966 0.00146 0.00000 0.06176 0.06131 2.95097 D3 -1.15758 -0.00358 0.00000 0.01867 0.01747 -1.14011 D4 -3.12956 -0.00172 0.00000 0.02612 0.02636 -3.10319 D5 -0.54688 -0.00199 0.00000 -0.01296 -0.01324 -0.56012 D6 1.68907 -0.00703 0.00000 -0.05605 -0.05708 1.63199 D7 -0.26031 -0.00138 0.00000 -0.01612 -0.01600 -0.27631 D8 -2.81476 -0.00318 0.00000 0.01964 0.01935 -2.79541 D9 1.21818 0.00071 0.00000 -0.00206 -0.00326 1.21491 D10 -3.10751 0.00205 0.00000 0.05780 0.05745 -3.05006 D11 0.62123 0.00025 0.00000 0.09356 0.09280 0.71403 D12 -1.62902 0.00415 0.00000 0.07186 0.07019 -1.55883 D13 1.84570 -0.00048 0.00000 -0.00508 -0.00396 1.84174 D14 -1.82858 -0.00083 0.00000 -0.03785 -0.03709 -1.86567 D15 0.01934 -0.00077 0.00000 0.06284 0.06235 0.08168 D16 -2.13323 -0.00125 0.00000 -0.09850 -0.10001 -2.23324 D17 2.04488 0.00087 0.00000 -0.09258 -0.09261 1.95228 D18 -0.04306 0.00176 0.00000 -0.14005 -0.13971 -0.18277 D19 -2.15613 0.00006 0.00000 -0.06769 -0.06807 -2.22420 D20 2.02828 0.00178 0.00000 -0.07744 -0.07850 1.94978 D21 -0.04232 0.00174 0.00000 -0.13764 -0.13726 -0.17959 D22 -1.86585 -0.00050 0.00000 -0.03025 -0.03003 -1.89587 D23 1.83194 -0.00128 0.00000 0.01040 0.01033 1.84227 D24 1.91055 0.00356 0.00000 -0.00467 -0.00598 1.90458 D25 -2.30019 0.00128 0.00000 -0.03434 -0.03483 -2.33502 D26 1.92164 0.00286 0.00000 -0.02682 -0.02740 1.89424 D27 -2.29657 0.00100 0.00000 -0.04873 -0.04963 -2.34621 D28 1.21577 0.00073 0.00000 -0.00923 -0.00949 1.20628 D29 -0.25481 -0.00153 0.00000 -0.00229 -0.00204 -0.25686 D30 -2.80933 -0.00123 0.00000 0.01725 0.01723 -2.79210 D31 -1.63847 0.00378 0.00000 0.05911 0.05842 -1.58005 D32 -3.10905 0.00152 0.00000 0.06605 0.06586 -3.04318 D33 0.61962 0.00181 0.00000 0.08560 0.08513 0.70476 D34 -1.18487 -0.00268 0.00000 0.03326 0.03248 -1.15238 D35 0.26916 0.00342 0.00000 0.11235 0.11266 0.38181 D36 2.91128 0.00038 0.00000 0.06045 0.06057 2.97185 D37 1.66857 -0.00545 0.00000 -0.03503 -0.03531 1.63326 D38 3.12259 0.00065 0.00000 0.04406 0.04486 -3.11573 D39 -0.51846 -0.00239 0.00000 -0.00784 -0.00723 -0.52569 D40 -1.87129 -0.00173 0.00000 -0.04722 -0.04748 -1.91877 D41 1.82847 -0.00073 0.00000 -0.01720 -0.01728 1.81119 D42 0.01875 -0.00076 0.00000 0.06090 0.06029 0.07905 D43 1.80142 0.00384 0.00000 0.02245 0.02379 1.82521 D44 -1.81612 0.00062 0.00000 -0.02398 -0.02290 -1.83902 Item Value Threshold Converged? Maximum Force 0.007291 0.000450 NO RMS Force 0.002749 0.000300 NO Maximum Displacement 0.228688 0.001800 NO RMS Displacement 0.050549 0.001200 NO Predicted change in Energy=-3.976911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017080 0.244082 0.046321 2 1 0 0.347916 1.254151 0.100572 3 6 0 -0.053266 -0.518752 1.217326 4 1 0 -0.091435 -0.035532 2.177318 5 1 0 -0.590187 -1.453102 1.159904 6 6 0 -0.014132 -0.389600 -1.191852 7 1 0 0.101530 0.229571 -2.065595 8 1 0 -0.639441 -1.245457 -1.366181 9 6 0 1.775607 -2.044384 0.069669 10 1 0 1.421483 -3.056456 0.151622 11 6 0 1.755573 -1.424126 -1.170046 12 1 0 1.617338 -2.046320 -2.038347 13 1 0 2.386591 -0.569187 -1.328806 14 6 0 1.833327 -1.251164 1.212286 15 1 0 1.874303 -1.696272 2.190257 16 1 0 2.343475 -0.308046 1.107782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075362 0.000000 3 C 1.398027 2.133371 0.000000 4 H 2.150549 2.483784 1.075427 0.000000 5 H 2.109254 3.054740 1.079162 1.814770 0.000000 6 C 1.390911 2.122111 2.412955 3.388605 2.644548 7 H 2.115293 2.408890 3.370686 4.255564 3.703202 8 H 2.145046 3.061744 2.747037 3.784259 2.535083 9 C 2.907120 3.594382 2.643755 3.458831 2.671181 10 H 3.601958 4.442576 3.122587 3.939333 2.763004 11 C 2.721169 3.281636 3.129081 4.067490 3.306372 12 H 3.501871 4.132737 3.965323 4.973430 3.931143 13 H 2.886176 3.086078 3.526788 4.326466 3.979471 14 C 2.649385 3.117524 2.023780 2.472602 2.432477 15 H 3.455252 3.924492 2.459404 2.573393 2.682251 16 H 2.646462 2.727120 2.408477 2.673379 3.149641 6 7 8 9 10 6 C 0.000000 7 H 1.077115 0.000000 8 H 1.074194 1.792743 0.000000 9 C 2.744615 3.540163 2.921028 0.000000 10 H 3.313311 4.178073 3.135418 1.075365 0.000000 11 C 2.050018 2.504511 2.409665 1.386368 2.126717 12 H 2.474463 2.734611 2.487216 2.113950 2.419649 13 H 2.411323 2.530292 3.100905 2.122555 3.051165 14 C 3.152027 3.992017 3.572549 1.392157 2.133941 15 H 4.088061 4.996386 4.378401 2.151236 2.492223 16 H 3.294432 3.922457 3.987107 2.101195 3.052551 11 12 13 14 15 11 C 0.000000 12 H 1.077117 0.000000 13 H 1.074387 1.810282 0.000000 14 C 2.389868 3.353437 2.688557 0.000000 15 H 3.373396 4.250842 3.730491 1.075281 0.000000 16 H 2.603798 3.667015 2.450921 1.077331 1.821825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416820 -0.136768 -0.280141 2 1 0 1.791954 -0.233732 -1.283274 3 6 0 0.856211 -1.259163 0.336648 4 1 0 1.122596 -2.247625 0.007219 5 1 0 0.660552 -1.172607 1.394389 6 6 0 1.101487 1.136361 0.182829 7 1 0 1.485146 1.975378 -0.373079 8 1 0 1.032920 1.330047 1.237190 9 6 0 -1.426712 0.073215 0.286933 10 1 0 -1.822174 0.035101 1.286217 11 6 0 -0.910658 1.269907 -0.185965 12 1 0 -1.141050 2.166321 0.364982 13 1 0 -0.820591 1.408586 -1.247551 14 6 0 -1.046154 -1.111283 -0.337759 15 1 0 -1.443613 -2.056713 -0.014623 16 1 0 -0.811706 -1.038364 -1.386739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6216052 3.9664137 2.4697560 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 231.3615658229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963270 -0.001215 0.000775 -0.268532 Ang= -31.15 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=4724637. 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) = -231.616290387 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991438 -0.007063137 0.001090690 2 1 -0.000319009 0.000253000 0.000661191 3 6 0.000061920 0.000571620 -0.007681718 4 1 0.001042746 0.000327696 -0.000365086 5 1 0.002482898 0.002314580 0.004598803 6 6 -0.002029249 0.005739917 0.001049036 7 1 0.001475043 -0.001568192 -0.000820659 8 1 0.001569134 -0.001710120 0.003497272 9 6 -0.002451908 0.003558375 0.000600285 10 1 -0.000160418 0.000289161 0.000583874 11 6 0.002216231 -0.005313485 -0.004410178 12 1 0.001690594 0.002463369 -0.001308594 13 1 -0.002368241 0.001055108 -0.000614324 14 6 -0.005070241 0.001340922 -0.002373161 15 1 0.000689430 0.000020650 -0.000523264 16 1 0.000179631 -0.002279462 0.006015832 ------------------------------------------------------------------- Cartesian Forces: Max 0.007681718 RMS 0.002784687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004089004 RMS 0.001326815 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07128 0.00423 0.01150 0.01235 0.01406 Eigenvalues --- 0.01559 0.01653 0.01860 0.02329 0.02493 Eigenvalues --- 0.02674 0.02834 0.03178 0.03438 0.03712 Eigenvalues --- 0.04538 0.04958 0.05575 0.05847 0.06738 Eigenvalues --- 0.07181 0.08010 0.08617 0.10767 0.13803 Eigenvalues --- 0.13967 0.14086 0.18274 0.22844 0.26257 Eigenvalues --- 0.30851 0.33832 0.37928 0.38688 0.39036 Eigenvalues --- 0.40308 0.40372 0.40430 0.40454 0.45216 Eigenvalues --- 0.46561 0.54710 Eigenvectors required to have negative eigenvalues: A32 A28 A9 A10 D39 1 0.22784 -0.22410 -0.22352 0.22194 0.18881 D43 R11 D5 D13 R2 1 -0.18827 -0.18256 0.18116 -0.18052 -0.17158 RFO step: Lambda0=5.891942784D-05 Lambda=-4.33769408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07664223 RMS(Int)= 0.00506843 Iteration 2 RMS(Cart)= 0.00447909 RMS(Int)= 0.00158825 Iteration 3 RMS(Cart)= 0.00001899 RMS(Int)= 0.00158812 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00158812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03214 0.00016 0.00000 0.00072 0.00072 2.03286 R2 2.64189 -0.00409 0.00000 -0.01533 -0.01460 2.62729 R3 2.62844 -0.00197 0.00000 -0.00251 -0.00313 2.62531 R4 2.03226 -0.00022 0.00000 0.00050 0.00050 2.03276 R5 2.03932 -0.00231 0.00000 -0.00884 -0.00829 2.03103 R6 4.55136 -0.00141 0.00000 -0.02334 -0.02362 4.52775 R7 4.59672 -0.00282 0.00000 -0.05876 -0.05906 4.53766 R8 2.03545 -0.00008 0.00000 -0.00169 -0.00169 2.03376 R9 2.02993 0.00034 0.00000 0.00070 0.00033 2.03027 R10 4.55674 -0.00028 0.00000 -0.03921 -0.03876 4.51798 R11 4.55361 -0.00063 0.00000 -0.03470 -0.03422 4.51938 R12 5.85986 -0.00017 0.00000 -0.01361 -0.01406 5.84580 R13 2.03215 -0.00017 0.00000 0.00061 0.00061 2.03275 R14 2.61986 0.00185 0.00000 0.00627 0.00559 2.62545 R15 2.63080 0.00086 0.00000 -0.00461 -0.00393 2.62687 R16 2.03546 -0.00059 0.00000 -0.00166 -0.00166 2.03380 R17 2.03030 -0.00067 0.00000 -0.00113 -0.00177 2.02853 R18 2.03199 -0.00046 0.00000 0.00056 0.00056 2.03254 R19 2.03586 -0.00200 0.00000 -0.00545 -0.00461 2.03125 A1 2.07037 -0.00083 0.00000 -0.00419 -0.00352 2.06685 A2 2.06249 -0.00021 0.00000 0.00236 0.00232 2.06480 A3 2.09105 0.00136 0.00000 0.00769 0.00652 2.09757 A4 2.09838 0.00044 0.00000 -0.01256 -0.01195 2.08642 A5 2.02722 -0.00090 0.00000 0.02814 0.02956 2.05678 A6 1.45897 0.00158 0.00000 0.08301 0.08199 1.54096 A7 2.00300 0.00007 0.00000 -0.00778 -0.00941 1.99360 A8 1.60741 -0.00130 0.00000 -0.07758 -0.07673 1.53068 A9 2.17540 0.00060 0.00000 -0.01837 -0.02387 2.15153 A10 0.96584 -0.00057 0.00000 0.02926 0.02529 0.99113 A11 2.04929 0.00188 0.00000 0.02016 0.02103 2.07033 A12 2.10159 -0.00214 0.00000 -0.02079 -0.02082 2.08077 A13 1.65750 0.00118 0.00000 -0.04060 -0.04356 1.61395 A14 1.97020 0.00083 0.00000 0.01599 0.01577 1.98597 A15 1.46040 -0.00138 0.00000 0.01060 0.01184 1.47224 A16 1.00899 -0.00003 0.00000 0.00090 -0.00197 1.00702 A17 2.07654 -0.00091 0.00000 -0.01158 -0.01138 2.06515 A18 2.07984 -0.00173 0.00000 -0.01468 -0.01407 2.06578 A19 2.07101 0.00276 0.00000 0.02953 0.02829 2.09930 A20 1.69141 -0.00345 0.00000 -0.07841 -0.08080 1.61061 A21 1.41988 0.00149 0.00000 0.05329 0.05491 1.47479 A22 2.05361 0.00232 0.00000 0.01427 0.01581 2.06942 A23 2.07107 0.00078 0.00000 0.01407 0.01367 2.08474 A24 1.99975 -0.00190 0.00000 -0.01606 -0.01663 1.98312 A25 1.00762 -0.00023 0.00000 0.00281 -0.00006 1.00756 A26 1.46431 -0.00003 0.00000 0.07982 0.07818 1.54249 A27 1.59399 -0.00019 0.00000 -0.06454 -0.06350 1.53048 A28 2.14405 0.00140 0.00000 0.00575 0.00010 2.14415 A29 2.10854 0.00050 0.00000 -0.02124 -0.02086 2.08768 A30 2.02507 -0.00001 0.00000 0.03168 0.03301 2.05809 A31 2.01812 -0.00098 0.00000 -0.02233 -0.02357 1.99455 A32 0.98577 -0.00114 0.00000 0.01374 0.00978 0.99555 D1 0.40789 -0.00071 0.00000 -0.06561 -0.06635 0.34154 D2 2.95097 -0.00139 0.00000 -0.05409 -0.05451 2.89646 D3 -1.14011 -0.00008 0.00000 -0.02547 -0.02607 -1.16618 D4 -3.10319 0.00019 0.00000 -0.04762 -0.04957 3.13042 D5 -0.56012 -0.00049 0.00000 -0.03610 -0.03773 -0.59785 D6 1.63199 0.00082 0.00000 -0.00748 -0.00929 1.62270 D7 -0.27631 0.00029 0.00000 -0.02027 -0.01998 -0.29629 D8 -2.79541 -0.00103 0.00000 -0.05262 -0.05385 -2.84926 D9 1.21491 -0.00057 0.00000 -0.02823 -0.02916 1.18576 D10 -3.05006 -0.00048 0.00000 -0.03680 -0.03552 -3.08557 D11 0.71403 -0.00180 0.00000 -0.06916 -0.06939 0.64464 D12 -1.55883 -0.00134 0.00000 -0.04477 -0.04470 -1.60353 D13 1.84174 0.00083 0.00000 0.02173 0.01925 1.86099 D14 -1.86567 0.00034 0.00000 0.03009 0.02868 -1.83699 D15 0.08168 -0.00099 0.00000 -0.10283 -0.10277 -0.02109 D16 -2.23324 0.00194 0.00000 0.14164 0.13980 -2.09344 D17 1.95228 0.00140 0.00000 0.14776 0.14896 2.10124 D18 -0.18277 0.00210 0.00000 0.23199 0.22977 0.04700 D19 -2.22420 0.00173 0.00000 0.13247 0.13059 -2.09360 D20 1.94978 0.00121 0.00000 0.14965 0.15012 2.09990 D21 -0.17959 0.00199 0.00000 0.22551 0.22639 0.04681 D22 -1.89587 -0.00015 0.00000 0.01126 0.01347 -1.88240 D23 1.84227 -0.00182 0.00000 -0.02187 -0.02139 1.82088 D24 1.90458 -0.00066 0.00000 0.08001 0.07818 1.98275 D25 -2.33502 0.00108 0.00000 0.10400 0.10322 -2.23179 D26 1.89424 -0.00047 0.00000 0.09190 0.09092 1.98515 D27 -2.34621 0.00234 0.00000 0.11801 0.11618 -2.23002 D28 1.20628 0.00017 0.00000 -0.01515 -0.01557 1.19071 D29 -0.25686 0.00011 0.00000 -0.03603 -0.03558 -0.29244 D30 -2.79210 -0.00130 0.00000 -0.05158 -0.05274 -2.84485 D31 -1.58005 0.00015 0.00000 -0.02216 -0.02150 -1.60155 D32 -3.04318 0.00009 0.00000 -0.04304 -0.04151 -3.08470 D33 0.70476 -0.00132 0.00000 -0.05859 -0.05868 0.64608 D34 -1.15238 0.00030 0.00000 -0.01855 -0.01843 -1.17081 D35 0.38181 -0.00001 0.00000 -0.04348 -0.04434 0.33747 D36 2.97185 -0.00126 0.00000 -0.07245 -0.07272 2.89913 D37 1.63326 0.00049 0.00000 -0.01086 -0.01193 1.62133 D38 -3.11573 0.00018 0.00000 -0.03579 -0.03784 3.12961 D39 -0.52569 -0.00107 0.00000 -0.06476 -0.06622 -0.59191 D40 -1.91877 0.00339 0.00000 0.03557 0.03769 -1.88108 D41 1.81119 0.00064 0.00000 0.01072 0.01106 1.82225 D42 0.07905 -0.00090 0.00000 -0.09745 -0.09998 -0.02093 D43 1.82521 -0.00010 0.00000 0.03633 0.03359 1.85881 D44 -1.83902 -0.00084 0.00000 0.00808 0.00633 -1.83269 Item Value Threshold Converged? Maximum Force 0.004089 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.234888 0.001800 NO RMS Displacement 0.076759 0.001200 NO Predicted change in Energy=-2.888222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014336 0.242447 0.022552 2 1 0 0.339065 1.258437 0.032110 3 6 0 -0.037456 -0.461430 1.221286 4 1 0 -0.016659 0.076383 2.152650 5 1 0 -0.596614 -1.378712 1.254118 6 6 0 -0.027316 -0.439117 -1.187957 7 1 0 0.044014 0.128141 -2.099759 8 1 0 -0.613963 -1.334523 -1.279420 9 6 0 1.771712 -2.030192 0.039251 10 1 0 1.421678 -3.046734 0.074188 11 6 0 1.775423 -1.376054 -1.186440 12 1 0 1.696870 -1.964513 -2.084123 13 1 0 2.360125 -0.483890 -1.306711 14 6 0 1.803170 -1.301627 1.222686 15 1 0 1.788754 -1.818681 2.165718 16 1 0 2.357134 -0.380528 1.232080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.390303 2.124583 0.000000 4 H 2.136563 2.453667 1.075692 0.000000 5 H 2.117536 3.053416 1.074775 1.805826 0.000000 6 C 1.389255 2.122378 2.409368 3.380164 2.677811 7 H 2.126187 2.430944 3.373955 4.253156 3.732224 8 H 2.131083 3.058073 2.710753 3.758528 2.533983 9 C 2.890526 3.587145 2.670451 3.478848 2.740309 10 H 3.589362 4.439405 3.182562 4.017795 2.871939 11 C 2.698971 3.238599 3.149636 4.058405 3.403364 12 H 3.498139 4.087723 4.024037 5.005165 4.092320 13 H 2.816481 2.985435 3.484202 4.234404 4.012587 14 C 2.669797 3.180409 2.023322 2.464857 2.401227 15 H 3.477434 4.015288 2.463559 2.617433 2.591248 16 H 2.734031 2.863343 2.395980 2.586718 3.117929 6 7 8 9 10 6 C 0.000000 7 H 1.076221 0.000000 8 H 1.074370 1.801464 0.000000 9 C 2.697047 3.495527 2.813236 0.000000 10 H 3.239176 4.087033 2.984587 1.075687 0.000000 11 C 2.031679 2.468710 2.391555 1.389328 2.122615 12 H 2.470377 2.666717 2.526733 2.125708 2.430070 13 H 2.390812 2.523465 3.093463 2.132814 3.058715 14 C 3.147349 4.022127 3.479102 1.390078 2.123672 15 H 4.055669 5.002852 4.228054 2.137028 2.453030 16 H 3.397883 4.087837 4.005640 2.118242 3.053595 11 12 13 14 15 11 C 0.000000 12 H 1.076239 0.000000 13 H 1.073451 1.799034 0.000000 14 C 2.410436 3.374271 2.716016 0.000000 15 H 3.381281 4.253335 3.763761 1.075575 0.000000 16 H 2.679309 3.733920 2.540895 1.074890 1.806383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418275 0.006197 -0.278950 2 1 0 1.813511 -0.010611 -1.279313 3 6 0 0.986193 -1.190278 0.282027 4 1 0 1.328890 -2.123248 -0.129362 5 1 0 0.811616 -1.213456 1.342275 6 6 0 0.973600 1.218565 0.233355 7 1 0 1.282324 2.127869 -0.252555 8 1 0 0.833122 1.319969 1.293663 9 6 0 -1.417866 -0.027611 0.278096 10 1 0 -1.815655 -0.055337 1.277144 11 6 0 -1.003750 1.196201 -0.232808 12 1 0 -1.335458 2.096373 0.254992 13 1 0 -0.865625 1.306546 -1.291601 14 6 0 -0.956742 -1.213271 -0.282163 15 1 0 -1.275581 -2.154671 0.128896 16 1 0 -0.775398 -1.232257 -1.341475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991978 4.0062218 2.4651531 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 231.5464552607 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999041 -0.000805 0.000163 -0.043779 Ang= -5.02 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=4724609. 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) = -231.619014332 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000915477 -0.001405739 -0.000684856 2 1 0.000052113 -0.000019223 0.000130285 3 6 0.000264467 -0.001054665 -0.001429897 4 1 0.000449467 0.000065659 -0.000120685 5 1 0.000235816 0.000320273 0.001806146 6 6 -0.000831170 0.000791000 -0.000322474 7 1 -0.000001809 -0.000549632 -0.000260678 8 1 0.000166050 0.000113195 0.000640268 9 6 -0.000453458 0.001305976 -0.000582626 10 1 -0.000147623 0.000022830 0.000002045 11 6 0.000251828 -0.001399165 -0.000271143 12 1 -0.000180280 0.000436962 -0.000254835 13 1 0.000234455 0.000510093 0.001042795 14 6 -0.000799011 0.001681297 -0.001381655 15 1 -0.000260154 -0.000178373 -0.000134948 16 1 0.000103830 -0.000640488 0.001822257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822257 RMS 0.000759719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807049 RMS 0.000390401 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07081 0.00363 0.01119 0.01232 0.01306 Eigenvalues --- 0.01583 0.01617 0.01885 0.02335 0.02523 Eigenvalues --- 0.02690 0.02855 0.03163 0.03478 0.03690 Eigenvalues --- 0.04640 0.04946 0.05629 0.05933 0.06818 Eigenvalues --- 0.07253 0.08089 0.08626 0.10968 0.13905 Eigenvalues --- 0.13997 0.14177 0.18585 0.23150 0.26377 Eigenvalues --- 0.30971 0.33918 0.38087 0.38693 0.39038 Eigenvalues --- 0.40308 0.40373 0.40429 0.40455 0.45216 Eigenvalues --- 0.46576 0.54759 Eigenvectors required to have negative eigenvalues: A32 A28 A9 A10 D43 1 -0.21711 0.21686 0.21268 -0.21206 0.20422 D39 D13 D5 R11 A25 1 -0.19409 0.18913 -0.18021 0.18003 0.17671 RFO step: Lambda0=2.063430830D-05 Lambda=-1.07939222D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05767659 RMS(Int)= 0.00249649 Iteration 2 RMS(Cart)= 0.00279686 RMS(Int)= 0.00094372 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00094372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 0.00000 0.00000 0.00030 0.00030 2.03316 R2 2.62729 0.00004 0.00000 0.00164 0.00204 2.62933 R3 2.62531 -0.00066 0.00000 0.00627 0.00603 2.63134 R4 2.03276 -0.00006 0.00000 0.00077 0.00077 2.03353 R5 2.03103 -0.00049 0.00000 -0.00036 0.00002 2.03105 R6 4.52775 -0.00055 0.00000 0.00951 0.00923 4.53697 R7 4.53766 -0.00066 0.00000 -0.01699 -0.01670 4.52096 R8 2.03376 -0.00007 0.00000 -0.00060 -0.00060 2.03316 R9 2.03027 -0.00058 0.00000 -0.00209 -0.00188 2.02838 R10 4.51798 -0.00009 0.00000 0.02410 0.02509 4.54307 R11 4.51938 -0.00023 0.00000 -0.00243 -0.00183 4.51756 R12 5.84580 0.00035 0.00000 0.07060 0.06891 5.91471 R13 2.03275 0.00003 0.00000 0.00061 0.00061 2.03336 R14 2.62545 -0.00079 0.00000 -0.00569 -0.00610 2.61935 R15 2.62687 0.00006 0.00000 -0.00884 -0.00860 2.61827 R16 2.03380 -0.00001 0.00000 -0.00117 -0.00117 2.03263 R17 2.02853 0.00000 0.00000 0.00641 0.00696 2.03549 R18 2.03254 -0.00003 0.00000 0.00102 0.00102 2.03356 R19 2.03125 -0.00067 0.00000 -0.00267 -0.00243 2.02882 A1 2.06685 -0.00039 0.00000 -0.01185 -0.01186 2.05499 A2 2.06480 -0.00015 0.00000 -0.00879 -0.00858 2.05622 A3 2.09757 0.00062 0.00000 0.01993 0.01961 2.11717 A4 2.08642 0.00008 0.00000 -0.01662 -0.01656 2.06986 A5 2.05678 0.00001 0.00000 0.04445 0.04518 2.10196 A6 1.54096 -0.00007 0.00000 0.04329 0.04162 1.58258 A7 1.99360 -0.00008 0.00000 -0.01734 -0.01803 1.97557 A8 1.53068 -0.00055 0.00000 -0.06189 -0.06142 1.46926 A9 2.15153 0.00063 0.00000 -0.01017 -0.01330 2.13823 A10 0.99113 -0.00070 0.00000 0.00271 0.00035 0.99149 A11 2.07033 0.00052 0.00000 0.00970 0.01078 2.08110 A12 2.08077 -0.00041 0.00000 0.00161 0.00146 2.08224 A13 1.61395 -0.00070 0.00000 -0.07959 -0.07987 1.53408 A14 1.98597 0.00001 0.00000 -0.01178 -0.01235 1.97362 A15 1.47224 0.00007 0.00000 0.05359 0.05444 1.52668 A16 1.00702 -0.00044 0.00000 -0.02608 -0.02829 0.97873 A17 2.06515 -0.00022 0.00000 0.00486 0.00477 2.06992 A18 2.06578 -0.00016 0.00000 0.00449 0.00494 2.07072 A19 2.09930 0.00043 0.00000 -0.01346 -0.01409 2.08521 A20 1.61061 -0.00027 0.00000 -0.02865 -0.02973 1.58089 A21 1.47479 -0.00009 0.00000 0.00643 0.00638 1.48118 A22 2.06942 0.00054 0.00000 0.01782 0.01824 2.08767 A23 2.08474 -0.00070 0.00000 -0.05567 -0.05540 2.02934 A24 1.98312 0.00026 0.00000 0.02927 0.02916 2.01228 A25 1.00756 -0.00047 0.00000 -0.03744 -0.03970 0.96786 A26 1.54249 -0.00011 0.00000 0.05408 0.05340 1.59590 A27 1.53048 -0.00049 0.00000 -0.07611 -0.07519 1.45529 A28 2.14415 0.00081 0.00000 0.01055 0.00705 2.15120 A29 2.08768 0.00002 0.00000 -0.01344 -0.01296 2.07472 A30 2.05809 -0.00003 0.00000 0.02115 0.02123 2.07932 A31 1.99455 -0.00011 0.00000 -0.00613 -0.00666 1.98790 A32 0.99555 -0.00076 0.00000 -0.00917 -0.01131 0.98424 D1 0.34154 -0.00024 0.00000 -0.04572 -0.04583 0.29571 D2 2.89646 -0.00026 0.00000 -0.03205 -0.03189 2.86457 D3 -1.16618 0.00044 0.00000 -0.00022 0.00033 -1.16585 D4 3.13042 -0.00006 0.00000 -0.04985 -0.05038 3.08004 D5 -0.59785 -0.00008 0.00000 -0.03618 -0.03643 -0.63428 D6 1.62270 0.00062 0.00000 -0.00435 -0.00421 1.61849 D7 -0.29629 0.00015 0.00000 -0.03420 -0.03381 -0.33009 D8 -2.84926 -0.00007 0.00000 -0.02948 -0.02955 -2.87881 D9 1.18576 -0.00016 0.00000 -0.01650 -0.01626 1.16950 D10 -3.08557 0.00001 0.00000 -0.02945 -0.02861 -3.11419 D11 0.64464 -0.00021 0.00000 -0.02474 -0.02436 0.62028 D12 -1.60353 -0.00030 0.00000 -0.01175 -0.01106 -1.61459 D13 1.86099 0.00005 0.00000 0.01450 0.01413 1.87513 D14 -1.83699 0.00009 0.00000 0.02628 0.02640 -1.81058 D15 -0.02109 -0.00033 0.00000 -0.07740 -0.07591 -0.09701 D16 -2.09344 0.00055 0.00000 0.08797 0.08741 -2.00603 D17 2.10124 0.00043 0.00000 0.10382 0.10457 2.20580 D18 0.04700 0.00074 0.00000 0.17281 0.17160 0.21860 D19 -2.09360 0.00056 0.00000 0.10173 0.10090 -1.99271 D20 2.09990 0.00050 0.00000 0.11435 0.11532 2.21521 D21 0.04681 0.00075 0.00000 0.17264 0.17339 0.22019 D22 -1.88240 0.00043 0.00000 0.02308 0.02421 -1.85819 D23 1.82088 0.00005 0.00000 0.02092 0.02109 1.84197 D24 1.98275 0.00015 0.00000 0.09273 0.09253 2.07529 D25 -2.23179 0.00074 0.00000 0.10931 0.10779 -2.12401 D26 1.98515 0.00004 0.00000 0.06573 0.06553 2.05069 D27 -2.23002 0.00061 0.00000 0.08611 0.08647 -2.14356 D28 1.19071 -0.00017 0.00000 -0.05172 -0.05272 1.13799 D29 -0.29244 0.00009 0.00000 -0.04334 -0.04300 -0.33544 D30 -2.84485 -0.00020 0.00000 -0.03747 -0.03816 -2.88300 D31 -1.60155 -0.00031 0.00000 -0.03964 -0.04018 -1.64174 D32 -3.08470 -0.00005 0.00000 -0.03126 -0.03046 -3.11516 D33 0.64608 -0.00034 0.00000 -0.02539 -0.02562 0.62046 D34 -1.17081 0.00048 0.00000 0.01866 0.01806 -1.15276 D35 0.33747 -0.00015 0.00000 -0.03727 -0.03751 0.29997 D36 2.89913 -0.00040 0.00000 -0.03615 -0.03660 2.86254 D37 1.62133 0.00060 0.00000 0.00664 0.00547 1.62680 D38 3.12961 -0.00002 0.00000 -0.04928 -0.05009 3.07952 D39 -0.59191 -0.00027 0.00000 -0.04817 -0.04918 -0.64109 D40 -1.88108 0.00023 0.00000 -0.01050 -0.00815 -1.88923 D41 1.82225 -0.00015 0.00000 -0.00302 -0.00160 1.82065 D42 -0.02093 -0.00033 0.00000 -0.07727 -0.07748 -0.09840 D43 1.85881 0.00010 0.00000 0.02512 0.02498 1.88379 D44 -1.83269 -0.00009 0.00000 0.02318 0.02321 -1.80949 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.203737 0.001800 NO RMS Displacement 0.057951 0.001200 NO Predicted change in Energy=-6.548745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009601 0.218208 -0.002958 2 1 0 0.354722 1.230327 -0.024084 3 6 0 -0.020719 -0.440702 1.222462 4 1 0 0.062314 0.143697 2.122225 5 1 0 -0.596952 -1.338577 1.352599 6 6 0 -0.040479 -0.486377 -1.203589 7 1 0 -0.004986 0.055853 -2.132186 8 1 0 -0.613324 -1.391912 -1.266723 9 6 0 1.762672 -2.023529 0.021200 10 1 0 1.398418 -3.035998 0.025146 11 6 0 1.774723 -1.327433 -1.177374 12 1 0 1.727696 -1.867671 -2.106295 13 1 0 2.362827 -0.425274 -1.198898 14 6 0 1.791514 -1.323406 1.216475 15 1 0 1.723445 -1.870280 2.140768 16 1 0 2.379332 -0.427521 1.283461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075900 0.000000 3 C 1.391381 2.118294 0.000000 4 H 2.127705 2.423409 1.076099 0.000000 5 H 2.146182 3.065975 1.074783 1.795575 0.000000 6 C 1.392447 2.120021 2.426562 3.386532 2.751364 7 H 2.135414 2.439851 3.391235 4.255850 3.799813 8 H 2.134027 3.058987 2.729839 3.781474 2.619916 9 C 2.857782 3.545695 2.669992 3.464446 2.794567 10 H 3.545866 4.392409 3.191094 4.036505 2.936813 11 C 2.636677 3.144617 3.125559 3.997990 3.467813 12 H 3.434111 3.977217 4.021669 4.969857 4.200937 13 H 2.733634 2.855467 3.397722 4.079945 4.013048 14 C 2.666009 3.181966 2.015786 2.441906 2.392390 15 H 3.458437 4.021659 2.434971 2.610708 2.507620 16 H 2.789057 2.925266 2.400863 2.529503 3.113370 6 7 8 9 10 6 C 0.000000 7 H 1.075902 0.000000 8 H 1.073373 1.793077 0.000000 9 C 2.667264 3.476423 2.775436 0.000000 10 H 3.175024 4.022830 2.901560 1.076007 0.000000 11 C 2.000754 2.447959 2.390588 1.386101 2.122936 12 H 2.418531 2.588977 2.532115 2.133483 2.452845 13 H 2.404087 2.590183 3.129931 2.098391 3.040436 14 C 3.148575 4.042684 3.457486 1.385527 2.122914 15 H 4.026330 4.995557 4.159365 2.125463 2.437294 16 H 3.470500 4.193479 4.048392 2.126220 3.057729 11 12 13 14 15 11 C 0.000000 12 H 1.075622 0.000000 13 H 1.077135 1.818590 0.000000 14 C 2.393911 3.367654 2.639520 0.000000 15 H 3.362645 4.247065 3.694620 1.076114 0.000000 16 H 2.689071 3.740201 2.482415 1.073604 1.801864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380048 -0.216199 -0.277614 2 1 0 1.752168 -0.271352 -1.285606 3 6 0 0.768484 -1.349178 0.249916 4 1 0 0.929762 -2.295309 -0.236721 5 1 0 0.610944 -1.439490 1.309248 6 6 0 1.152386 1.046789 0.262701 7 1 0 1.622687 1.903461 -0.187292 8 1 0 1.019131 1.148396 1.322914 9 6 0 -1.385845 0.227616 0.287879 10 1 0 -1.755421 0.299764 1.295847 11 6 0 -0.755748 1.329879 -0.268242 12 1 0 -0.911326 2.303787 0.161014 13 1 0 -0.622260 1.313938 -1.336955 14 6 0 -1.158606 -1.029803 -0.247794 15 1 0 -1.606582 -1.885469 0.226733 16 1 0 -1.043411 -1.132345 -1.310263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905595 4.0828845 2.4943770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3167023546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996273 0.001394 -0.002424 0.086206 Ang= 9.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618597463 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004986005 -0.000141996 0.002689119 2 1 -0.000231719 0.000098558 -0.000011231 3 6 0.000579559 0.003858160 -0.002406589 4 1 -0.000558399 0.000706403 -0.000133139 5 1 0.000228307 0.000197792 -0.002787994 6 6 0.002856174 0.000549561 0.003103156 7 1 0.000865665 0.001210128 0.000530959 8 1 -0.000309230 -0.001029594 0.001347336 9 6 -0.000854148 -0.004559140 0.001853234 10 1 -0.000068483 0.000231568 0.000493678 11 6 0.001472503 0.002307798 -0.003151806 12 1 0.002437226 0.000387931 -0.000140751 13 1 -0.002362622 -0.000656505 -0.005150078 14 6 0.000269351 -0.004250576 0.003711267 15 1 0.001367043 0.000103786 0.000292770 16 1 -0.000705221 0.000986125 -0.000239932 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150078 RMS 0.002052283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005770429 RMS 0.001493845 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07179 0.00504 0.01186 0.01219 0.01245 Eigenvalues --- 0.01582 0.01627 0.01889 0.02333 0.02527 Eigenvalues --- 0.02740 0.02918 0.03170 0.03457 0.03826 Eigenvalues --- 0.04763 0.05486 0.05774 0.06592 0.06710 Eigenvalues --- 0.07952 0.08122 0.08607 0.11103 0.13857 Eigenvalues --- 0.14029 0.14192 0.18684 0.22976 0.26083 Eigenvalues --- 0.30992 0.33912 0.38078 0.38712 0.39036 Eigenvalues --- 0.40308 0.40376 0.40428 0.40457 0.45645 Eigenvalues --- 0.46563 0.54785 Eigenvectors required to have negative eigenvalues: A28 A9 A32 A10 D43 1 0.20770 0.20703 -0.20582 -0.20403 0.20276 D13 A25 R7 A16 R6 1 0.19709 0.19662 -0.18295 0.18265 -0.17833 RFO step: Lambda0=9.337004923D-05 Lambda=-1.73867722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515976 RMS(Int)= 0.00081871 Iteration 2 RMS(Cart)= 0.00053928 RMS(Int)= 0.00022081 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00001 0.00000 -0.00014 -0.00014 2.03302 R2 2.62933 -0.00376 0.00000 -0.00534 -0.00519 2.62413 R3 2.63134 -0.00058 0.00000 -0.01018 -0.01016 2.62118 R4 2.03353 0.00023 0.00000 -0.00017 -0.00017 2.03336 R5 2.03105 0.00083 0.00000 -0.00060 -0.00053 2.03052 R6 4.53697 0.00101 0.00000 -0.01487 -0.01513 4.52184 R7 4.52096 0.00031 0.00000 0.00532 0.00547 4.52643 R8 2.03316 0.00018 0.00000 -0.00001 -0.00001 2.03315 R9 2.02838 0.00199 0.00000 0.00406 0.00399 2.03237 R10 4.54307 0.00024 0.00000 -0.00277 -0.00248 4.54059 R11 4.51756 0.00083 0.00000 0.03346 0.03329 4.55085 R12 5.91471 -0.00110 0.00000 -0.01198 -0.01199 5.90273 R13 2.03336 -0.00019 0.00000 -0.00031 -0.00031 2.03305 R14 2.61935 0.00577 0.00000 0.00858 0.00843 2.62778 R15 2.61827 0.00224 0.00000 0.01222 0.01219 2.63046 R16 2.03263 -0.00018 0.00000 0.00089 0.00089 2.03352 R17 2.03549 -0.00056 0.00000 -0.00489 -0.00500 2.03049 R18 2.03356 0.00011 0.00000 0.00023 0.00023 2.03379 R19 2.02882 0.00153 0.00000 0.00320 0.00329 2.03211 A1 2.05499 0.00109 0.00000 0.01036 0.01025 2.06524 A2 2.05622 0.00053 0.00000 0.01053 0.01055 2.06677 A3 2.11717 -0.00172 0.00000 -0.02366 -0.02359 2.09358 A4 2.06986 -0.00013 0.00000 0.00658 0.00625 2.07611 A5 2.10196 -0.00142 0.00000 -0.03424 -0.03415 2.06782 A6 1.58258 0.00280 0.00000 0.01864 0.01849 1.60108 A7 1.97557 0.00091 0.00000 0.01181 0.01161 1.98718 A8 1.46926 0.00059 0.00000 0.01060 0.01051 1.47977 A9 2.13823 -0.00219 0.00000 0.00563 0.00570 2.14392 A10 0.99149 0.00232 0.00000 0.00088 0.00067 0.99216 A11 2.08110 -0.00080 0.00000 -0.00109 -0.00088 2.08023 A12 2.08224 -0.00065 0.00000 -0.02240 -0.02248 2.05976 A13 1.53408 0.00413 0.00000 0.04191 0.04242 1.57650 A14 1.97362 0.00100 0.00000 0.01807 0.01788 1.99149 A15 1.52668 -0.00155 0.00000 -0.02433 -0.02428 1.50240 A16 0.97873 0.00154 0.00000 0.01171 0.01136 0.99010 A17 2.06992 0.00011 0.00000 -0.00918 -0.00921 2.06071 A18 2.07072 -0.00081 0.00000 -0.01234 -0.01211 2.05861 A19 2.08521 0.00048 0.00000 0.02129 0.02109 2.10630 A20 1.58089 -0.00266 0.00000 -0.02425 -0.02396 1.55693 A21 1.48118 0.00226 0.00000 0.02593 0.02545 1.50663 A22 2.08767 -0.00053 0.00000 -0.00969 -0.00962 2.07805 A23 2.02934 0.00411 0.00000 0.05105 0.05093 2.08027 A24 2.01228 -0.00290 0.00000 -0.02761 -0.02770 1.98458 A25 0.96786 0.00163 0.00000 0.02719 0.02668 0.99454 A26 1.59590 -0.00037 0.00000 -0.01174 -0.01158 1.58432 A27 1.45529 0.00182 0.00000 0.02849 0.02866 1.48395 A28 2.15120 -0.00212 0.00000 -0.01135 -0.01154 2.13966 A29 2.07472 -0.00001 0.00000 -0.00079 -0.00074 2.07397 A30 2.07932 0.00092 0.00000 0.00624 0.00616 2.08548 A31 1.98790 -0.00052 0.00000 -0.00751 -0.00754 1.98036 A32 0.98424 0.00206 0.00000 0.01010 0.01005 0.99429 D1 0.29571 0.00055 0.00000 0.02176 0.02176 0.31746 D2 2.86457 -0.00036 0.00000 -0.00472 -0.00444 2.86013 D3 -1.16585 -0.00166 0.00000 -0.00020 -0.00019 -1.16604 D4 3.08004 0.00040 0.00000 0.01546 0.01549 3.09554 D5 -0.63428 -0.00051 0.00000 -0.01103 -0.01070 -0.64499 D6 1.61849 -0.00181 0.00000 -0.00651 -0.00646 1.61203 D7 -0.33009 -0.00079 0.00000 -0.00311 -0.00309 -0.33319 D8 -2.87881 -0.00029 0.00000 0.00088 0.00090 -2.87791 D9 1.16950 -0.00018 0.00000 -0.00734 -0.00707 1.16243 D10 -3.11419 -0.00075 0.00000 0.00324 0.00324 -3.11095 D11 0.62028 -0.00025 0.00000 0.00723 0.00724 0.62752 D12 -1.61459 -0.00015 0.00000 -0.00099 -0.00073 -1.61532 D13 1.87513 0.00113 0.00000 0.01382 0.01373 1.88885 D14 -1.81058 -0.00001 0.00000 -0.01192 -0.01187 -1.82245 D15 -0.09701 0.00026 0.00000 0.01310 0.01326 -0.08374 D16 -2.00603 -0.00006 0.00000 -0.00522 -0.00533 -2.01136 D17 2.20580 0.00040 0.00000 -0.00934 -0.00948 2.19632 D18 0.21860 -0.00071 0.00000 -0.03136 -0.03145 0.18715 D19 -1.99271 -0.00051 0.00000 -0.02607 -0.02613 -2.01884 D20 2.21521 -0.00048 0.00000 -0.02566 -0.02563 2.18958 D21 0.22019 -0.00072 0.00000 -0.03369 -0.03349 0.18670 D22 -1.85819 -0.00257 0.00000 -0.01942 -0.01966 -1.87785 D23 1.84197 -0.00156 0.00000 -0.01053 -0.01069 1.83128 D24 2.07529 -0.00089 0.00000 -0.03002 -0.03016 2.04513 D25 -2.12401 -0.00189 0.00000 -0.03247 -0.03295 -2.15696 D26 2.05069 0.00013 0.00000 0.00228 0.00276 2.05345 D27 -2.14356 -0.00024 0.00000 -0.00611 -0.00591 -2.14947 D28 1.13799 0.00072 0.00000 0.02296 0.02273 1.16071 D29 -0.33544 -0.00039 0.00000 0.00649 0.00652 -0.32892 D30 -2.88300 -0.00064 0.00000 -0.00875 -0.00921 -2.89222 D31 -1.64174 0.00155 0.00000 0.02631 0.02609 -1.61564 D32 -3.11516 0.00044 0.00000 0.00984 0.00989 -3.10527 D33 0.62046 0.00019 0.00000 -0.00540 -0.00585 0.61461 D34 -1.15276 -0.00150 0.00000 -0.00963 -0.00998 -1.16274 D35 0.29997 0.00038 0.00000 0.01647 0.01639 0.31636 D36 2.86254 0.00096 0.00000 0.01021 0.00999 2.87253 D37 1.62680 -0.00214 0.00000 -0.01233 -0.01276 1.61404 D38 3.07952 -0.00026 0.00000 0.01377 0.01362 3.09314 D39 -0.64109 0.00032 0.00000 0.00751 0.00722 -0.63387 D40 -1.88923 0.00211 0.00000 0.02563 0.02629 -1.86294 D41 1.82065 0.00119 0.00000 0.00640 0.00696 1.82762 D42 -0.09840 0.00028 0.00000 0.01517 0.01507 -0.08333 D43 1.88379 -0.00127 0.00000 -0.00653 -0.00651 1.87727 D44 -1.80949 -0.00059 0.00000 -0.01065 -0.01073 -1.82022 Item Value Threshold Converged? Maximum Force 0.005770 0.000450 NO RMS Force 0.001494 0.000300 NO Maximum Displacement 0.136999 0.001800 NO RMS Displacement 0.025068 0.001200 NO Predicted change in Energy=-8.424844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017070 0.239463 0.003418 2 1 0 0.337580 1.254975 -0.015506 3 6 0 -0.019490 -0.435170 1.217158 4 1 0 0.041123 0.132919 2.128969 5 1 0 -0.602684 -1.333562 1.302798 6 6 0 -0.039093 -0.474299 -1.185708 7 1 0 -0.008169 0.060017 -2.119035 8 1 0 -0.613053 -1.383226 -1.218758 9 6 0 1.773392 -2.022939 0.020545 10 1 0 1.405373 -3.033865 0.026394 11 6 0 1.794632 -1.341339 -1.191327 12 1 0 1.745831 -1.903011 -2.107908 13 1 0 2.361786 -0.432247 -1.271395 14 6 0 1.791383 -1.328206 1.226625 15 1 0 1.728496 -1.883500 2.146393 16 1 0 2.371564 -0.426607 1.309566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.388632 2.122157 0.000000 4 H 2.129015 2.438375 1.076010 0.000000 5 H 2.122673 3.053285 1.074503 1.802113 0.000000 6 C 1.387070 2.121708 2.403265 3.370791 2.692328 7 H 2.130044 2.443829 3.372762 4.248915 3.742253 8 H 2.117080 3.051495 2.680450 3.732816 2.522067 9 C 2.885223 3.578768 2.677184 3.477632 2.786602 10 H 3.569110 4.419965 3.193958 4.038628 2.924471 11 C 2.684886 3.201000 3.148488 4.033930 3.459457 12 H 3.486504 4.041559 4.040665 5.000217 4.180037 13 H 2.781240 2.919141 3.444326 4.155402 4.028266 14 C 2.687810 3.213917 2.019124 2.452044 2.395285 15 H 3.485156 4.056906 2.452874 2.629348 2.539386 16 H 2.802720 2.953070 2.392854 2.532873 3.109463 6 7 8 9 10 6 C 0.000000 7 H 1.075895 0.000000 8 H 1.075486 1.805362 0.000000 9 C 2.671785 3.477136 2.764096 0.000000 10 H 3.179159 4.021576 2.889473 1.075845 0.000000 11 C 2.028383 2.464657 2.408205 1.390563 2.121087 12 H 2.465284 2.632512 2.573927 2.132008 2.439259 13 H 2.402776 2.564665 3.123588 2.132046 3.060621 14 C 3.146292 4.044625 3.429904 1.391979 2.121045 15 H 4.026551 4.998714 4.130057 2.130889 2.433546 16 H 3.469861 4.201813 4.026845 2.137209 3.062327 11 12 13 14 15 11 C 0.000000 12 H 1.076094 0.000000 13 H 1.074488 1.800640 0.000000 14 C 2.417990 3.384019 2.714444 0.000000 15 H 3.382113 4.254381 3.766758 1.076234 0.000000 16 H 2.724711 3.774975 2.580985 1.075346 1.798987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417868 0.015096 -0.280400 2 1 0 1.807058 0.025136 -1.283311 3 6 0 0.986708 -1.194949 0.247039 4 1 0 1.312924 -2.110324 -0.214989 5 1 0 0.847668 -1.270088 1.309855 6 6 0 0.966646 1.208168 0.264522 7 1 0 1.286173 2.138287 -0.171748 8 1 0 0.813270 1.251678 1.328126 9 6 0 -1.412510 -0.007496 0.279027 10 1 0 -1.788604 -0.004355 1.286988 11 6 0 -0.991139 1.200460 -0.265907 12 1 0 -1.322195 2.120455 0.183524 13 1 0 -0.832929 1.270127 -1.326397 14 6 0 -0.970503 -1.217380 -0.248627 15 1 0 -1.279381 -2.133516 0.224204 16 1 0 -0.826415 -1.310799 -1.310174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929926 4.0204266 2.4690044 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 231.6341852945 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996446 -0.001515 0.001108 -0.084208 Ang= -9.66 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) = -231.619183568 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003024149 0.000684541 -0.000413993 2 1 -0.000073325 0.000051978 -0.000056643 3 6 -0.000292399 -0.000493562 0.002478336 4 1 -0.000414198 -0.000110630 0.000181380 5 1 0.000560988 -0.000291250 0.000487332 6 6 -0.002634508 0.000160528 -0.001170188 7 1 0.000235422 -0.000329607 -0.000171779 8 1 0.001494224 0.000058520 -0.001454935 9 6 0.000484659 0.002718015 -0.000444244 10 1 0.000576579 -0.000201616 -0.000133236 11 6 -0.000589027 -0.001430276 0.002102803 12 1 -0.000471995 -0.000091203 0.000204716 13 1 -0.000252008 -0.000129657 0.000611877 14 6 -0.001572957 0.000383625 -0.000628926 15 1 0.000115490 -0.000245384 -0.000199796 16 1 -0.000191094 -0.000734022 -0.001392703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024149 RMS 0.001034832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002239109 RMS 0.000612348 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07611 0.00609 0.01210 0.01284 0.01434 Eigenvalues --- 0.01611 0.01715 0.01925 0.02355 0.02694 Eigenvalues --- 0.02747 0.03016 0.03126 0.03441 0.04036 Eigenvalues --- 0.04740 0.05642 0.05915 0.06736 0.06792 Eigenvalues --- 0.08235 0.08629 0.10118 0.11110 0.13836 Eigenvalues --- 0.14094 0.14494 0.18815 0.23253 0.26290 Eigenvalues --- 0.31137 0.34032 0.38207 0.38795 0.39039 Eigenvalues --- 0.40309 0.40379 0.40431 0.40472 0.46566 Eigenvalues --- 0.47261 0.54818 Eigenvectors required to have negative eigenvalues: A9 A10 A32 D43 A28 1 0.21253 -0.20735 -0.20132 0.20130 0.20118 A25 D13 R11 R6 A16 1 0.19771 0.18857 0.18109 -0.18023 0.18009 RFO step: Lambda0=9.609920319D-06 Lambda=-3.09267150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01364930 RMS(Int)= 0.00016993 Iteration 2 RMS(Cart)= 0.00015821 RMS(Int)= 0.00004751 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00003 0.00000 0.00005 0.00005 2.03307 R2 2.62413 0.00204 0.00000 0.00113 0.00112 2.62526 R3 2.62118 0.00145 0.00000 0.00571 0.00570 2.62689 R4 2.03336 0.00007 0.00000 -0.00003 -0.00003 2.03333 R5 2.03052 0.00000 0.00000 -0.00049 -0.00052 2.03000 R6 4.52184 -0.00072 0.00000 0.00124 0.00125 4.52309 R7 4.52643 -0.00030 0.00000 -0.00242 -0.00241 4.52402 R8 2.03315 -0.00001 0.00000 0.00026 0.00026 2.03340 R9 2.03237 -0.00031 0.00000 -0.00133 -0.00127 2.03110 R10 4.54059 -0.00025 0.00000 -0.01592 -0.01589 4.52469 R11 4.55085 -0.00025 0.00000 -0.02497 -0.02491 4.52593 R12 5.90273 -0.00042 0.00000 -0.02726 -0.02737 5.87536 R13 2.03305 -0.00001 0.00000 0.00006 0.00006 2.03311 R14 2.62778 -0.00224 0.00000 -0.00230 -0.00229 2.62549 R15 2.63046 -0.00143 0.00000 -0.00663 -0.00663 2.62383 R16 2.03352 -0.00011 0.00000 -0.00023 -0.00023 2.03329 R17 2.03049 0.00011 0.00000 -0.00032 -0.00028 2.03021 R18 2.03379 -0.00005 0.00000 -0.00064 -0.00064 2.03315 R19 2.03211 -0.00059 0.00000 -0.00251 -0.00250 2.02961 A1 2.06524 -0.00031 0.00000 -0.00228 -0.00228 2.06295 A2 2.06677 -0.00032 0.00000 -0.00431 -0.00433 2.06244 A3 2.09358 0.00068 0.00000 0.01046 0.01041 2.10400 A4 2.07611 0.00007 0.00000 0.00199 0.00203 2.07814 A5 2.06782 0.00066 0.00000 0.00678 0.00663 2.07445 A6 1.60108 -0.00131 0.00000 -0.02496 -0.02491 1.57617 A7 1.98718 -0.00039 0.00000 -0.00059 -0.00061 1.98658 A8 1.47977 0.00049 0.00000 0.01573 0.01576 1.49553 A9 2.14392 0.00027 0.00000 -0.00294 -0.00304 2.14088 A10 0.99216 -0.00035 0.00000 0.00418 0.00409 0.99625 A11 2.08023 0.00020 0.00000 -0.00338 -0.00342 2.07680 A12 2.05976 0.00109 0.00000 0.01798 0.01798 2.07773 A13 1.57650 -0.00138 0.00000 0.00088 0.00090 1.57740 A14 1.99149 -0.00066 0.00000 -0.00594 -0.00602 1.98547 A15 1.50240 0.00026 0.00000 -0.01066 -0.01071 1.49169 A16 0.99010 0.00004 0.00000 0.00567 0.00556 0.99566 A17 2.06071 -0.00012 0.00000 0.00210 0.00209 2.06280 A18 2.05861 0.00009 0.00000 0.00502 0.00499 2.06360 A19 2.10630 0.00017 0.00000 -0.00329 -0.00332 2.10298 A20 1.55693 0.00131 0.00000 0.01984 0.01991 1.57684 A21 1.50663 -0.00063 0.00000 -0.01227 -0.01226 1.49437 A22 2.07805 0.00024 0.00000 -0.00060 -0.00057 2.07748 A23 2.08027 -0.00086 0.00000 -0.00244 -0.00247 2.07780 A24 1.98458 0.00038 0.00000 -0.00059 -0.00061 1.98397 A25 0.99454 0.00007 0.00000 0.00171 0.00161 0.99616 A26 1.58432 0.00103 0.00000 -0.00290 -0.00297 1.58135 A27 1.48395 -0.00036 0.00000 0.01046 0.01044 1.49440 A28 2.13966 0.00030 0.00000 0.00089 0.00077 2.14043 A29 2.07397 0.00012 0.00000 0.00516 0.00517 2.07915 A30 2.08548 -0.00114 0.00000 -0.01589 -0.01590 2.06958 A31 1.98036 0.00053 0.00000 0.00835 0.00835 1.98870 A32 0.99429 -0.00020 0.00000 0.00244 0.00235 0.99664 D1 0.31746 -0.00016 0.00000 -0.00264 -0.00267 0.31480 D2 2.86013 0.00030 0.00000 0.01168 0.01169 2.87182 D3 -1.16604 0.00000 0.00000 -0.00679 -0.00681 -1.17286 D4 3.09554 -0.00006 0.00000 0.00817 0.00816 3.10369 D5 -0.64499 0.00041 0.00000 0.02250 0.02251 -0.62247 D6 1.61203 0.00011 0.00000 0.00402 0.00401 1.61604 D7 -0.33319 0.00059 0.00000 0.01779 0.01780 -0.31538 D8 -2.87791 -0.00031 0.00000 0.00435 0.00432 -2.87359 D9 1.16243 0.00011 0.00000 0.00619 0.00618 1.16861 D10 -3.11095 0.00048 0.00000 0.00654 0.00656 -3.10438 D11 0.62752 -0.00043 0.00000 -0.00690 -0.00692 0.62060 D12 -1.61532 0.00000 0.00000 -0.00505 -0.00506 -1.62039 D13 1.88885 -0.00099 0.00000 -0.01823 -0.01826 1.87059 D14 -1.82245 -0.00043 0.00000 -0.00391 -0.00391 -1.82637 D15 -0.08374 0.00009 0.00000 0.01469 0.01467 -0.06908 D16 -2.01136 -0.00009 0.00000 -0.01962 -0.01975 -2.03111 D17 2.19632 -0.00027 0.00000 -0.02356 -0.02351 2.17281 D18 0.18715 -0.00018 0.00000 -0.03279 -0.03273 0.15443 D19 -2.01884 0.00031 0.00000 -0.01002 -0.00998 -2.02882 D20 2.18958 0.00028 0.00000 -0.01513 -0.01510 2.17448 D21 0.18670 -0.00018 0.00000 -0.03231 -0.03232 0.15439 D22 -1.87785 0.00124 0.00000 0.00526 0.00535 -1.87251 D23 1.83128 0.00012 0.00000 -0.00784 -0.00779 1.82349 D24 2.04513 -0.00025 0.00000 -0.01547 -0.01544 2.02969 D25 -2.15696 0.00005 0.00000 -0.01858 -0.01858 -2.17554 D26 2.05345 -0.00070 0.00000 -0.02434 -0.02427 2.02918 D27 -2.14947 -0.00053 0.00000 -0.02592 -0.02595 -2.17542 D28 1.16071 0.00014 0.00000 0.00943 0.00947 1.17018 D29 -0.32892 0.00013 0.00000 0.01236 0.01238 -0.31654 D30 -2.89222 0.00045 0.00000 0.01934 0.01935 -2.87287 D31 -1.61564 -0.00034 0.00000 -0.00333 -0.00328 -1.61892 D32 -3.10527 -0.00034 0.00000 -0.00039 -0.00037 -3.10564 D33 0.61461 -0.00003 0.00000 0.00659 0.00661 0.62122 D34 -1.16274 0.00002 0.00000 -0.00858 -0.00852 -1.17126 D35 0.31636 0.00017 0.00000 0.00158 0.00159 0.31794 D36 2.87253 -0.00058 0.00000 -0.00005 -0.00006 2.87247 D37 1.61404 0.00045 0.00000 0.00357 0.00364 1.61768 D38 3.09314 0.00060 0.00000 0.01373 0.01375 3.10689 D39 -0.63387 -0.00015 0.00000 0.01209 0.01211 -0.62177 D40 -1.86294 -0.00074 0.00000 -0.00853 -0.00848 -1.87142 D41 1.82762 -0.00042 0.00000 -0.00194 -0.00191 1.82570 D42 -0.08333 0.00007 0.00000 0.01423 0.01428 -0.06905 D43 1.87727 0.00080 0.00000 -0.00394 -0.00390 1.87337 D44 -1.82022 0.00000 0.00000 -0.00596 -0.00594 -1.82616 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.060181 0.001800 NO RMS Displacement 0.013651 0.001200 NO Predicted change in Energy=-1.517405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012946 0.235150 0.009197 2 1 0 0.343194 1.250254 -0.004619 3 6 0 -0.027587 -0.438916 1.223847 4 1 0 0.027225 0.127750 2.136891 5 1 0 -0.601473 -1.343081 1.308134 6 6 0 -0.036963 -0.468238 -1.189558 7 1 0 0.010129 0.077691 -2.115618 8 1 0 -0.609331 -1.375922 -1.250605 9 6 0 1.769205 -2.024408 0.025581 10 1 0 1.414253 -3.039989 0.036132 11 6 0 1.784683 -1.347137 -1.187416 12 1 0 1.733419 -1.912204 -2.101628 13 1 0 2.355837 -0.441113 -1.271755 14 6 0 1.790981 -1.323688 1.224069 15 1 0 1.745779 -1.869017 2.150419 16 1 0 2.365197 -0.417728 1.279157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389227 2.121297 0.000000 4 H 2.130781 2.438424 1.075994 0.000000 5 H 2.127067 3.056322 1.074227 1.801510 0.000000 6 C 1.390089 2.121748 2.413601 3.380027 2.706010 7 H 2.130766 2.437653 3.379398 4.252837 3.756957 8 H 2.130336 3.058854 2.709118 3.760500 2.558962 9 C 2.877835 3.571811 2.679196 3.481941 2.780156 10 H 3.572696 4.422105 3.202367 4.046184 2.925857 11 C 2.677123 3.197396 3.150140 4.039179 3.452757 12 H 3.480877 4.041202 4.041102 5.003754 4.171583 13 H 2.776563 2.918405 3.450905 4.167122 4.026792 14 C 2.675826 3.198584 2.022378 2.459827 2.394009 15 H 3.479290 4.042435 2.459381 2.634518 2.548655 16 H 2.773916 2.918688 2.393517 2.549386 3.107772 6 7 8 9 10 6 C 0.000000 7 H 1.076031 0.000000 8 H 1.074813 1.801380 0.000000 9 C 2.675906 3.478204 2.776080 0.000000 10 H 3.197225 4.039990 2.918853 1.075875 0.000000 11 C 2.022588 2.457791 2.395021 1.389351 2.121329 12 H 2.459911 2.632414 2.549572 2.130467 2.437988 13 H 2.394365 2.546292 3.109105 2.129329 3.057991 14 C 3.146232 4.035940 3.447933 1.388474 2.121039 15 H 4.036806 5.000122 4.166131 2.130642 2.439528 16 H 3.444921 4.161284 4.020653 2.123225 3.053795 11 12 13 14 15 11 C 0.000000 12 H 1.075971 0.000000 13 H 1.074341 1.800056 0.000000 14 C 2.411608 3.377859 2.706869 0.000000 15 H 3.378612 4.252285 3.757973 1.075895 0.000000 16 H 2.699034 3.749975 2.551037 1.074022 1.802503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411174 0.027833 -0.278893 2 1 0 1.800605 0.037599 -1.281745 3 6 0 1.003276 -1.188070 0.255104 4 1 0 1.344695 -2.100510 -0.201676 5 1 0 0.852489 -1.263927 1.315987 6 6 0 0.952906 1.225003 0.258805 7 1 0 1.257422 2.151427 -0.196003 8 1 0 0.796364 1.294417 1.319888 9 6 0 -1.411531 -0.027797 0.278941 10 1 0 -1.802226 -0.034323 1.281349 11 6 0 -1.002157 1.186445 -0.258018 12 1 0 -1.345249 2.099992 0.195228 13 1 0 -0.848087 1.262410 -1.318538 14 6 0 -0.953299 -1.224666 -0.255276 15 1 0 -1.258856 -2.151414 0.197850 16 1 0 -0.799377 -1.288161 -1.316313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887517 4.0314510 2.4709457 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 231.7183884255 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000096 0.000455 -0.005944 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619311963 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557112 -0.000406559 -0.000527845 2 1 -0.000035111 -0.000013972 -0.000037954 3 6 0.000140862 -0.000130098 -0.000446631 4 1 0.000116132 0.000028142 -0.000075884 5 1 0.000042427 -0.000040008 0.000014109 6 6 0.000384649 0.000182509 0.000337791 7 1 -0.000018925 0.000065316 0.000055527 8 1 0.000175782 0.000435417 0.000334369 9 6 0.000079815 -0.000454464 -0.000416589 10 1 0.000042595 0.000000960 -0.000068751 11 6 -0.000412887 -0.000071560 -0.000188648 12 1 -0.000198505 -0.000133750 0.000030122 13 1 0.000002438 -0.000071377 0.000392975 14 6 0.000323617 0.000369709 0.000061315 15 1 -0.000065508 0.000020013 -0.000010091 16 1 -0.000020269 0.000219724 0.000546186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557112 RMS 0.000252953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873296 RMS 0.000172883 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07817 0.00263 0.01160 0.01293 0.01487 Eigenvalues --- 0.01618 0.01715 0.01906 0.02323 0.02599 Eigenvalues --- 0.02754 0.02882 0.03143 0.03518 0.04431 Eigenvalues --- 0.04695 0.05780 0.06593 0.06814 0.07521 Eigenvalues --- 0.08610 0.08831 0.10231 0.11131 0.13928 Eigenvalues --- 0.14174 0.14546 0.18887 0.23311 0.26390 Eigenvalues --- 0.31535 0.34499 0.38254 0.38805 0.39040 Eigenvalues --- 0.40310 0.40380 0.40432 0.40481 0.46575 Eigenvalues --- 0.47462 0.55021 Eigenvectors required to have negative eigenvalues: A9 A10 R11 A28 A32 1 0.21500 -0.20885 0.20745 0.20550 -0.20436 A25 D43 A16 D13 D40 1 0.19617 0.18547 0.18327 0.18121 0.17766 RFO step: Lambda0=2.349008606D-07 Lambda=-2.54108099D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542043 RMS(Int)= 0.00001891 Iteration 2 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00002 0.00000 -0.00003 -0.00003 2.03304 R2 2.62526 -0.00018 0.00000 -0.00062 -0.00062 2.62464 R3 2.62689 -0.00087 0.00000 -0.00150 -0.00150 2.62538 R4 2.03333 -0.00004 0.00000 -0.00021 -0.00021 2.03313 R5 2.03000 -0.00003 0.00000 0.00016 0.00016 2.03016 R6 4.52309 0.00010 0.00000 0.00250 0.00250 4.52559 R7 4.52402 0.00001 0.00000 0.00253 0.00253 4.52655 R8 2.03340 -0.00002 0.00000 -0.00010 -0.00010 2.03331 R9 2.03110 -0.00019 0.00000 -0.00158 -0.00158 2.02952 R10 4.52469 -0.00003 0.00000 -0.00285 -0.00285 4.52184 R11 4.52593 -0.00019 0.00000 -0.00611 -0.00612 4.51981 R12 5.87536 -0.00014 0.00000 -0.00551 -0.00550 5.86986 R13 2.03311 -0.00002 0.00000 -0.00009 -0.00009 2.03302 R14 2.62549 -0.00018 0.00000 0.00019 0.00019 2.62568 R15 2.62383 0.00048 0.00000 0.00112 0.00112 2.62495 R16 2.03329 0.00005 0.00000 0.00002 0.00002 2.03331 R17 2.03021 0.00014 0.00000 0.00014 0.00014 2.03035 R18 2.03315 -0.00002 0.00000 0.00001 0.00001 2.03316 R19 2.02961 0.00007 0.00000 0.00020 0.00020 2.02980 A1 2.06295 -0.00003 0.00000 0.00051 0.00051 2.06347 A2 2.06244 0.00004 0.00000 0.00083 0.00084 2.06328 A3 2.10400 -0.00002 0.00000 -0.00169 -0.00170 2.10230 A4 2.07814 -0.00008 0.00000 0.00065 0.00065 2.07879 A5 2.07445 -0.00001 0.00000 -0.00176 -0.00175 2.07270 A6 1.57617 0.00018 0.00000 -0.00092 -0.00093 1.57524 A7 1.98658 0.00007 0.00000 0.00228 0.00227 1.98885 A8 1.49553 -0.00020 0.00000 -0.00106 -0.00106 1.49447 A9 2.14088 0.00001 0.00000 0.00023 0.00023 2.14111 A10 0.99625 0.00000 0.00000 0.00022 0.00021 0.99646 A11 2.07680 -0.00001 0.00000 0.00022 0.00023 2.07703 A12 2.07773 -0.00035 0.00000 -0.00404 -0.00405 2.07369 A13 1.57740 0.00015 0.00000 0.00367 0.00367 1.58107 A14 1.98547 0.00022 0.00000 0.00211 0.00210 1.98757 A15 1.49169 0.00011 0.00000 0.00097 0.00098 1.49266 A16 0.99566 0.00006 0.00000 0.00120 0.00119 0.99685 A17 2.06280 0.00002 0.00000 0.00013 0.00013 2.06293 A18 2.06360 0.00009 0.00000 -0.00030 -0.00030 2.06330 A19 2.10298 -0.00015 0.00000 -0.00016 -0.00018 2.10281 A20 1.57684 0.00011 0.00000 0.00616 0.00615 1.58299 A21 1.49437 0.00001 0.00000 -0.00223 -0.00223 1.49214 A22 2.07748 -0.00007 0.00000 -0.00096 -0.00095 2.07652 A23 2.07780 -0.00028 0.00000 -0.00574 -0.00575 2.07206 A24 1.98397 0.00032 0.00000 0.00433 0.00432 1.98829 A25 0.99616 0.00001 0.00000 -0.00015 -0.00016 0.99599 A26 1.58135 -0.00038 0.00000 -0.00808 -0.00808 1.57326 A27 1.49440 0.00005 0.00000 0.00375 0.00376 1.49815 A28 2.14043 0.00001 0.00000 0.00019 0.00019 2.14062 A29 2.07915 -0.00013 0.00000 -0.00077 -0.00077 2.07838 A30 2.06958 0.00043 0.00000 0.00526 0.00526 2.07484 A31 1.98870 -0.00016 0.00000 -0.00228 -0.00228 1.98642 A32 0.99664 -0.00003 0.00000 0.00024 0.00023 0.99686 D1 0.31480 0.00008 0.00000 0.00167 0.00167 0.31647 D2 2.87182 0.00008 0.00000 0.00457 0.00457 2.87639 D3 -1.17286 0.00021 0.00000 0.00343 0.00343 -1.16943 D4 3.10369 0.00004 0.00000 0.00076 0.00076 3.10445 D5 -0.62247 0.00004 0.00000 0.00366 0.00366 -0.61882 D6 1.61604 0.00017 0.00000 0.00252 0.00251 1.61855 D7 -0.31538 0.00000 0.00000 0.00073 0.00073 -0.31465 D8 -2.87359 0.00019 0.00000 0.00321 0.00321 -2.87038 D9 1.16861 0.00021 0.00000 0.00388 0.00388 1.17249 D10 -3.10438 0.00005 0.00000 0.00171 0.00171 -3.10267 D11 0.62060 0.00024 0.00000 0.00419 0.00419 0.62479 D12 -1.62039 0.00026 0.00000 0.00485 0.00486 -1.61552 D13 1.87059 0.00020 0.00000 0.00063 0.00062 1.87121 D14 -1.82637 0.00015 0.00000 0.00295 0.00294 -1.82342 D15 -0.06908 -0.00006 0.00000 0.00335 0.00335 -0.06572 D16 -2.03111 0.00000 0.00000 -0.00462 -0.00461 -2.03573 D17 2.17281 0.00008 0.00000 -0.00539 -0.00539 2.16743 D18 0.15443 0.00013 0.00000 -0.00748 -0.00747 0.14695 D19 -2.02882 -0.00013 0.00000 -0.00788 -0.00789 -2.03671 D20 2.17448 -0.00003 0.00000 -0.00766 -0.00765 2.16683 D21 0.15439 0.00013 0.00000 -0.00748 -0.00747 0.14691 D22 -1.87251 -0.00012 0.00000 -0.00079 -0.00078 -1.87329 D23 1.82349 0.00013 0.00000 0.00204 0.00204 1.82554 D24 2.02969 0.00013 0.00000 -0.00247 -0.00248 2.02721 D25 -2.17554 0.00010 0.00000 -0.00260 -0.00260 -2.17814 D26 2.02918 0.00016 0.00000 -0.00215 -0.00215 2.02703 D27 -2.17542 0.00007 0.00000 -0.00355 -0.00355 -2.17897 D28 1.17018 0.00013 0.00000 0.00236 0.00235 1.17254 D29 -0.31654 0.00006 0.00000 0.00144 0.00145 -0.31509 D30 -2.87287 0.00002 0.00000 0.00440 0.00438 -2.86848 D31 -1.61892 0.00023 0.00000 0.00350 0.00350 -1.61542 D32 -3.10564 0.00015 0.00000 0.00258 0.00259 -3.10305 D33 0.62122 0.00012 0.00000 0.00554 0.00553 0.62674 D34 -1.17126 0.00008 0.00000 -0.00049 -0.00050 -1.17176 D35 0.31794 -0.00007 0.00000 -0.00067 -0.00068 0.31727 D36 2.87247 0.00015 0.00000 0.00263 0.00263 2.87511 D37 1.61768 -0.00003 0.00000 -0.00154 -0.00156 1.61612 D38 3.10689 -0.00018 0.00000 -0.00173 -0.00174 3.10515 D39 -0.62177 0.00004 0.00000 0.00157 0.00157 -0.62019 D40 -1.87142 -0.00006 0.00000 -0.00398 -0.00397 -1.87539 D41 1.82570 0.00002 0.00000 0.00029 0.00030 1.82600 D42 -0.06905 -0.00005 0.00000 0.00336 0.00336 -0.06570 D43 1.87337 -0.00021 0.00000 -0.00348 -0.00350 1.86988 D44 -1.82616 -0.00001 0.00000 -0.00002 -0.00003 -1.82618 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.019473 0.001800 NO RMS Displacement 0.005420 0.001200 NO Predicted change in Energy=-1.260532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013596 0.236426 0.009133 2 1 0 0.341825 1.251810 -0.000791 3 6 0 -0.028612 -0.442509 1.220688 4 1 0 0.023645 0.119845 2.136414 5 1 0 -0.599125 -1.349543 1.297830 6 6 0 -0.035331 -0.463679 -1.190665 7 1 0 0.013557 0.084235 -2.115399 8 1 0 -0.610246 -1.368777 -1.251474 9 6 0 1.770171 -2.024820 0.027380 10 1 0 1.415787 -3.040495 0.042214 11 6 0 1.780616 -1.350804 -1.187597 12 1 0 1.724675 -1.919182 -2.099494 13 1 0 2.356090 -0.447430 -1.271927 14 6 0 1.794911 -1.320277 1.224254 15 1 0 1.751933 -1.863589 2.151900 16 1 0 2.365301 -0.411805 1.279762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.388900 2.121308 0.000000 4 H 2.130798 2.439309 1.075885 0.000000 5 H 2.125766 3.055952 1.074313 1.802822 0.000000 6 C 1.389293 2.121544 2.411455 3.378377 2.700967 7 H 2.130149 2.437736 3.377678 4.251974 3.752496 8 H 2.126452 3.055834 2.703305 3.754411 2.549401 9 C 2.880172 3.574531 2.676437 3.478213 2.771932 10 H 3.575254 4.424830 3.197595 4.038747 2.914748 11 C 2.677809 3.201910 3.146131 4.037178 3.441005 12 H 3.480595 4.046235 4.034623 4.999405 4.155279 13 H 2.779242 2.925828 3.449631 4.168800 4.018800 14 C 2.677787 3.198097 2.023790 2.458326 2.395346 15 H 3.481178 4.040816 2.461090 2.630823 2.553655 16 H 2.773780 2.915800 2.394839 2.549481 3.109261 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.073977 1.801870 0.000000 9 C 2.679670 3.482141 2.780692 0.000000 10 H 3.204015 4.047898 2.927983 1.075826 0.000000 11 C 2.021055 2.458181 2.391783 1.389451 2.121459 12 H 2.458064 2.634741 2.544393 2.129982 2.437144 13 H 2.392856 2.545893 3.106195 2.125949 3.055343 14 C 3.148870 4.037222 3.452009 1.389065 2.121345 15 H 4.040643 5.002580 4.172252 2.130707 2.439031 16 H 3.445103 4.159793 4.022044 2.127078 3.056650 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074414 1.802667 0.000000 14 C 2.412087 3.378006 2.703277 0.000000 15 H 3.378759 4.251845 3.754079 1.075901 0.000000 16 H 2.703967 3.755258 2.551955 1.074126 1.801256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412702 -0.020155 -0.278640 2 1 0 1.803322 -0.028337 -1.281026 3 6 0 0.961079 -1.217956 0.260203 4 1 0 1.270889 -2.144406 -0.190615 5 1 0 0.803080 -1.280479 1.320992 6 6 0 0.995162 1.193249 0.253755 7 1 0 1.330767 2.107124 -0.204431 8 1 0 0.844210 1.268581 1.314399 9 6 0 -1.412868 0.017909 0.278223 10 1 0 -1.804551 0.021194 1.280209 11 6 0 -0.960913 1.219201 -0.253949 12 1 0 -1.271910 2.141921 0.203882 13 1 0 -0.808933 1.289016 -1.315267 14 6 0 -0.994672 -1.192643 -0.259531 15 1 0 -1.331823 -2.109484 0.191350 16 1 0 -0.837995 -1.262769 -1.319852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923524 4.0288321 2.4707570 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 231.7299963291 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.000374 0.000178 0.016801 Ang= 1.93 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) = -231.619317343 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070598 0.000090661 0.000377959 2 1 -0.000019335 0.000009809 0.000012390 3 6 -0.000069697 0.000121021 -0.000217229 4 1 -0.000087741 -0.000002393 0.000011041 5 1 0.000093187 0.000082262 0.000306301 6 6 0.000514784 -0.000254862 -0.000063335 7 1 -0.000026673 -0.000074660 -0.000021283 8 1 -0.000163192 -0.000133138 -0.000133256 9 6 -0.000102634 0.000036788 0.000280286 10 1 -0.000002456 -0.000019283 0.000069576 11 6 -0.000031586 0.000394043 0.000060028 12 1 0.000062557 0.000131216 -0.000053735 13 1 -0.000115209 -0.000082632 -0.000278776 14 6 0.000060353 -0.000313846 -0.000355228 15 1 -0.000181148 -0.000058320 0.000006380 16 1 -0.000001808 0.000073334 -0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514784 RMS 0.000170210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362618 RMS 0.000100195 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07122 0.00104 0.01272 0.01378 0.01483 Eigenvalues --- 0.01631 0.01722 0.01911 0.02466 0.02642 Eigenvalues --- 0.02788 0.02920 0.03158 0.03565 0.04559 Eigenvalues --- 0.04813 0.05801 0.06630 0.06831 0.08286 Eigenvalues --- 0.08677 0.09066 0.10309 0.11282 0.13935 Eigenvalues --- 0.14214 0.14570 0.19080 0.23441 0.26430 Eigenvalues --- 0.31483 0.34726 0.38288 0.38812 0.39041 Eigenvalues --- 0.40312 0.40381 0.40432 0.40479 0.46575 Eigenvalues --- 0.47553 0.55128 Eigenvectors required to have negative eigenvalues: R11 A9 A10 D43 A32 1 0.21836 0.20724 -0.20425 0.20212 -0.20043 A28 R6 A25 D40 R7 1 0.19780 -0.18833 0.18743 0.18642 -0.18044 RFO step: Lambda0=2.252348407D-06 Lambda=-2.02487124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01349349 RMS(Int)= 0.00012508 Iteration 2 RMS(Cart)= 0.00015230 RMS(Int)= 0.00005302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00007 0.00007 2.03311 R2 2.62464 -0.00014 0.00000 0.00038 0.00041 2.62505 R3 2.62538 0.00036 0.00000 -0.00027 -0.00029 2.62509 R4 2.03313 0.00000 0.00000 0.00043 0.00043 2.03356 R5 2.03016 -0.00003 0.00000 0.00073 0.00076 2.03092 R6 4.52559 -0.00003 0.00000 -0.00894 -0.00895 4.51664 R7 4.52655 -0.00009 0.00000 -0.00614 -0.00616 4.52039 R8 2.03331 -0.00002 0.00000 0.00020 0.00020 2.03351 R9 2.02952 0.00010 0.00000 -0.00039 -0.00042 2.02910 R10 4.52184 -0.00018 0.00000 0.00496 0.00497 4.52681 R11 4.51981 -0.00006 0.00000 0.00058 0.00060 4.52042 R12 5.86986 0.00006 0.00000 0.00565 0.00565 5.87551 R13 2.03302 0.00002 0.00000 0.00006 0.00006 2.03307 R14 2.62568 0.00027 0.00000 -0.00021 -0.00024 2.62544 R15 2.62495 -0.00024 0.00000 0.00035 0.00038 2.62533 R16 2.03331 -0.00003 0.00000 -0.00005 -0.00005 2.03327 R17 2.03035 -0.00015 0.00000 0.00071 0.00069 2.03104 R18 2.03316 0.00004 0.00000 0.00031 0.00031 2.03347 R19 2.02980 0.00012 0.00000 -0.00160 -0.00157 2.02823 A1 2.06347 0.00002 0.00000 -0.00120 -0.00118 2.06229 A2 2.06328 -0.00003 0.00000 -0.00104 -0.00104 2.06224 A3 2.10230 0.00002 0.00000 0.00266 0.00262 2.10492 A4 2.07879 0.00003 0.00000 -0.00506 -0.00504 2.07375 A5 2.07270 0.00006 0.00000 0.00481 0.00487 2.07757 A6 1.57524 -0.00008 0.00000 0.01792 0.01787 1.59311 A7 1.98885 -0.00009 0.00000 -0.00225 -0.00232 1.98653 A8 1.49447 0.00011 0.00000 -0.01168 -0.01161 1.48286 A9 2.14111 -0.00002 0.00000 -0.00506 -0.00527 2.13584 A10 0.99646 0.00004 0.00000 0.00247 0.00232 0.99878 A11 2.07703 0.00002 0.00000 0.00030 0.00034 2.07737 A12 2.07369 0.00008 0.00000 0.00273 0.00271 2.07640 A13 1.58107 0.00003 0.00000 -0.01173 -0.01179 1.56927 A14 1.98757 -0.00013 0.00000 -0.00043 -0.00044 1.98712 A15 1.49266 -0.00010 0.00000 0.00689 0.00690 1.49956 A16 0.99685 -0.00018 0.00000 -0.00007 -0.00015 0.99669 A17 2.06293 0.00006 0.00000 -0.00180 -0.00180 2.06113 A18 2.06330 -0.00005 0.00000 -0.00145 -0.00143 2.06187 A19 2.10281 0.00000 0.00000 0.00301 0.00297 2.10577 A20 1.58299 -0.00014 0.00000 -0.00856 -0.00862 1.57437 A21 1.49214 -0.00004 0.00000 0.00711 0.00712 1.49926 A22 2.07652 0.00004 0.00000 0.00070 0.00074 2.07727 A23 2.07206 0.00018 0.00000 -0.00126 -0.00127 2.07079 A24 1.98829 -0.00022 0.00000 0.00002 0.00001 1.98831 A25 0.99599 -0.00014 0.00000 -0.00196 -0.00203 0.99396 A26 1.57326 0.00017 0.00000 0.01477 0.01473 1.58799 A27 1.49815 -0.00012 0.00000 -0.00678 -0.00672 1.49143 A28 2.14062 -0.00006 0.00000 -0.00575 -0.00595 2.13467 A29 2.07838 0.00003 0.00000 -0.00470 -0.00470 2.07368 A30 2.07484 -0.00012 0.00000 0.00708 0.00715 2.08199 A31 1.98642 0.00010 0.00000 -0.00531 -0.00536 1.98106 A32 0.99686 0.00002 0.00000 0.00358 0.00343 1.00029 D1 0.31647 -0.00004 0.00000 -0.00781 -0.00784 0.30863 D2 2.87639 -0.00006 0.00000 -0.01314 -0.01316 2.86323 D3 -1.16943 -0.00012 0.00000 -0.00465 -0.00465 -1.17407 D4 3.10445 -0.00003 0.00000 -0.00673 -0.00681 3.09764 D5 -0.61882 -0.00005 0.00000 -0.01206 -0.01212 -0.63094 D6 1.61855 -0.00011 0.00000 -0.00357 -0.00361 1.61494 D7 -0.31465 -0.00005 0.00000 -0.00217 -0.00216 -0.31682 D8 -2.87038 0.00004 0.00000 -0.00680 -0.00684 -2.87722 D9 1.17249 -0.00016 0.00000 -0.00082 -0.00084 1.17165 D10 -3.10267 -0.00007 0.00000 -0.00321 -0.00318 -3.10584 D11 0.62479 0.00002 0.00000 -0.00784 -0.00785 0.61694 D12 -1.61552 -0.00018 0.00000 -0.00186 -0.00185 -1.61738 D13 1.87121 -0.00012 0.00000 0.00698 0.00693 1.87814 D14 -1.82342 -0.00010 0.00000 0.00086 0.00083 -1.82259 D15 -0.06572 -0.00004 0.00000 -0.01911 -0.01907 -0.08480 D16 -2.03573 0.00007 0.00000 0.02489 0.02485 -2.01087 D17 2.16743 0.00003 0.00000 0.03105 0.03111 2.19853 D18 0.14695 0.00007 0.00000 0.04279 0.04276 0.18971 D19 -2.03671 0.00012 0.00000 0.02475 0.02473 -2.01199 D20 2.16683 0.00010 0.00000 0.03041 0.03044 2.19726 D21 0.14691 0.00007 0.00000 0.04273 0.04269 0.18960 D22 -1.87329 -0.00012 0.00000 0.00518 0.00527 -1.86801 D23 1.82554 -0.00007 0.00000 0.00062 0.00065 1.82618 D24 2.02721 -0.00003 0.00000 0.01394 0.01390 2.04111 D25 -2.17814 -0.00001 0.00000 0.01501 0.01498 -2.16316 D26 2.02703 -0.00001 0.00000 0.01233 0.01227 2.03931 D27 -2.17897 0.00005 0.00000 0.01353 0.01349 -2.16548 D28 1.17254 -0.00014 0.00000 -0.00508 -0.00511 1.16743 D29 -0.31509 -0.00001 0.00000 -0.00844 -0.00844 -0.32353 D30 -2.86848 0.00006 0.00000 -0.00748 -0.00751 -2.87599 D31 -1.61542 -0.00016 0.00000 -0.00399 -0.00398 -1.61940 D32 -3.10305 -0.00004 0.00000 -0.00734 -0.00731 -3.11036 D33 0.62674 0.00004 0.00000 -0.00638 -0.00638 0.62037 D34 -1.17176 -0.00002 0.00000 -0.00394 -0.00394 -1.17570 D35 0.31727 -0.00007 0.00000 -0.00326 -0.00330 0.31397 D36 2.87511 -0.00001 0.00000 -0.01039 -0.01040 2.86471 D37 1.61612 0.00002 0.00000 -0.00511 -0.00514 1.61098 D38 3.10515 -0.00002 0.00000 -0.00443 -0.00450 3.10065 D39 -0.62019 0.00003 0.00000 -0.01155 -0.01160 -0.63180 D40 -1.87539 -0.00001 0.00000 0.00219 0.00227 -1.87312 D41 1.82600 -0.00002 0.00000 0.00286 0.00289 1.82889 D42 -0.06570 -0.00003 0.00000 -0.01910 -0.01907 -0.08476 D43 1.86988 0.00006 0.00000 0.00389 0.00382 1.87370 D44 -1.82618 0.00009 0.00000 -0.00296 -0.00300 -1.82918 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.042406 0.001800 NO RMS Displacement 0.013464 0.001200 NO Predicted change in Energy=-9.146603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014804 0.235252 0.003654 2 1 0 0.338170 1.251403 -0.015181 3 6 0 -0.023124 -0.433400 1.221223 4 1 0 0.038990 0.141183 2.128975 5 1 0 -0.599540 -1.335382 1.317057 6 6 0 -0.040792 -0.471936 -1.191719 7 1 0 0.000009 0.070449 -2.120218 8 1 0 -0.607634 -1.382311 -1.245173 9 6 0 1.770745 -2.023547 0.022999 10 1 0 1.416750 -3.039479 0.028965 11 6 0 1.783443 -1.342229 -1.187732 12 1 0 1.737944 -1.904847 -2.103743 13 1 0 2.353364 -0.434026 -1.261956 14 6 0 1.790823 -1.329690 1.226416 15 1 0 1.741662 -1.885591 2.146457 16 1 0 2.365597 -0.426444 1.302203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389114 2.120799 0.000000 4 H 2.128082 2.433003 1.076112 0.000000 5 H 2.129280 3.057060 1.074715 1.801992 0.000000 6 C 1.389139 2.120790 2.413315 3.377764 2.711401 7 H 2.130309 2.437250 3.379295 4.249961 3.761740 8 H 2.127798 3.056775 2.706509 3.758195 2.562672 9 C 2.879363 3.574776 2.679977 3.481403 2.786827 10 H 3.574053 4.424585 3.207237 4.052762 2.937440 11 C 2.672366 3.192274 3.145269 4.030406 3.457256 12 H 3.477538 4.035266 4.040039 4.998858 4.182104 13 H 2.767295 2.907942 3.437132 4.145553 4.022859 14 C 2.684116 3.211511 2.023307 2.459065 2.392088 15 H 3.489233 4.059951 2.465641 2.647113 2.543984 16 H 2.791125 2.942980 2.390104 2.533546 3.101359 6 7 8 9 10 6 C 0.000000 7 H 1.076085 0.000000 8 H 1.073755 1.801512 0.000000 9 C 2.676696 3.480475 2.770583 0.000000 10 H 3.194805 4.037054 2.909943 1.075856 0.000000 11 C 2.021202 2.458827 2.392103 1.389325 2.120253 12 H 2.459455 2.631061 2.551847 2.130304 2.437006 13 H 2.395486 2.555267 3.109186 2.125354 3.054850 14 C 3.152449 4.045661 3.444433 1.389264 2.120661 15 H 4.039676 5.006393 4.156397 2.128134 2.433269 16 H 3.465894 4.189973 4.030249 2.130950 3.057679 11 12 13 14 15 11 C 0.000000 12 H 1.075958 0.000000 13 H 1.074780 1.802958 0.000000 14 C 2.414192 3.379876 2.703824 0.000000 15 H 3.378432 4.250245 3.754797 1.076066 0.000000 16 H 2.716126 3.765645 2.564199 1.073295 1.797546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412141 -0.046101 -0.276967 2 1 0 1.805300 -0.054479 -1.278398 3 6 0 0.936190 -1.239798 0.250476 4 1 0 1.226839 -2.165209 -0.215522 5 1 0 0.783807 -1.317230 1.311511 6 6 0 1.019175 1.172058 0.262825 7 1 0 1.377084 2.081996 -0.186477 8 1 0 0.859927 1.244289 1.322245 9 6 0 -1.411819 0.051889 0.276547 10 1 0 -1.803556 0.073095 1.278325 11 6 0 -0.931227 1.238413 -0.263281 12 1 0 -1.226389 2.172032 0.182725 13 1 0 -0.770719 1.293896 -1.324558 14 6 0 -1.023346 -1.173979 -0.249182 15 1 0 -1.383359 -2.075185 0.215723 16 1 0 -0.875626 -1.268103 -1.308087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876929 4.0293724 2.4684297 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 231.6803020524 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000237 0.000122 0.010750 Ang= 1.23 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) = -231.619290067 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065415 -0.000083799 0.000347185 2 1 0.000028424 -0.000032261 -0.000041501 3 6 -0.000404536 -0.000251005 0.000455605 4 1 -0.000114235 -0.000226325 0.000092286 5 1 0.000192222 0.000329047 -0.000254431 6 6 0.000912282 0.000016138 -0.000034001 7 1 0.000056686 -0.000062800 0.000071764 8 1 -0.000371071 -0.000138543 0.000026626 9 6 -0.000202774 0.000053508 0.000051967 10 1 0.000082347 -0.000071217 0.000120110 11 6 0.000531224 0.000542924 0.000316374 12 1 -0.000157377 0.000107717 -0.000033750 13 1 -0.000313526 -0.000291168 -0.000415138 14 6 -0.000062992 -0.000533004 0.000075883 15 1 -0.000588214 0.000028135 0.000081540 16 1 0.000476957 0.000612654 -0.000860519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912282 RMS 0.000322409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503192 RMS 0.000176282 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07096 0.00631 0.01185 0.01330 0.01392 Eigenvalues --- 0.01579 0.01631 0.01951 0.02499 0.02688 Eigenvalues --- 0.02774 0.03103 0.03269 0.03658 0.04661 Eigenvalues --- 0.05527 0.05903 0.06675 0.06843 0.08423 Eigenvalues --- 0.08685 0.09098 0.10344 0.11283 0.13948 Eigenvalues --- 0.14275 0.14567 0.19093 0.23786 0.26473 Eigenvalues --- 0.31551 0.34755 0.38252 0.38815 0.39041 Eigenvalues --- 0.40313 0.40385 0.40432 0.40488 0.46577 Eigenvalues --- 0.47611 0.55171 Eigenvectors required to have negative eigenvalues: A9 A10 A25 D43 R6 1 0.20493 -0.20066 0.19957 0.19824 -0.19555 A32 A28 D40 R11 R7 1 -0.19539 0.19265 0.19054 0.18536 -0.18396 RFO step: Lambda0=3.521166376D-07 Lambda=-6.59224674D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00942580 RMS(Int)= 0.00006195 Iteration 2 RMS(Cart)= 0.00007511 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00006 -0.00006 2.03305 R2 2.62505 -0.00019 0.00000 0.00020 0.00021 2.62526 R3 2.62509 0.00009 0.00000 0.00018 0.00018 2.62527 R4 2.03356 -0.00005 0.00000 -0.00024 -0.00024 2.03331 R5 2.03092 -0.00040 0.00000 -0.00129 -0.00128 2.02964 R6 4.51664 0.00019 0.00000 0.00507 0.00507 4.52171 R7 4.52039 -0.00018 0.00000 0.00099 0.00098 4.52137 R8 2.03351 -0.00009 0.00000 -0.00021 -0.00021 2.03329 R9 2.02910 0.00018 0.00000 0.00087 0.00086 2.02996 R10 4.52681 -0.00029 0.00000 -0.00848 -0.00848 4.51833 R11 4.52042 0.00002 0.00000 -0.00153 -0.00151 4.51891 R12 5.87551 0.00004 0.00000 -0.00775 -0.00776 5.86775 R13 2.03307 0.00004 0.00000 -0.00002 -0.00002 2.03305 R14 2.62544 0.00002 0.00000 -0.00011 -0.00012 2.62532 R15 2.62533 -0.00027 0.00000 -0.00004 -0.00003 2.62530 R16 2.03327 -0.00002 0.00000 0.00009 0.00009 2.03336 R17 2.03104 -0.00034 0.00000 -0.00133 -0.00133 2.02971 R18 2.03347 0.00008 0.00000 -0.00013 -0.00013 2.03334 R19 2.02823 0.00050 0.00000 0.00211 0.00212 2.03036 A1 2.06229 0.00005 0.00000 0.00058 0.00059 2.06288 A2 2.06224 -0.00009 0.00000 0.00061 0.00061 2.06285 A3 2.10492 0.00004 0.00000 -0.00147 -0.00148 2.10344 A4 2.07375 0.00011 0.00000 0.00316 0.00318 2.07693 A5 2.07757 0.00011 0.00000 -0.00191 -0.00188 2.07569 A6 1.59311 -0.00045 0.00000 -0.01386 -0.01387 1.57923 A7 1.98653 -0.00019 0.00000 -0.00051 -0.00055 1.98598 A8 1.48286 0.00015 0.00000 0.00985 0.00988 1.49274 A9 2.13584 0.00029 0.00000 0.00508 0.00499 2.14083 A10 0.99878 -0.00009 0.00000 -0.00268 -0.00275 0.99602 A11 2.07737 0.00007 0.00000 -0.00014 -0.00012 2.07726 A12 2.07640 -0.00016 0.00000 -0.00238 -0.00239 2.07401 A13 1.56927 0.00023 0.00000 0.01029 0.01026 1.57954 A14 1.98712 0.00000 0.00000 0.00032 0.00031 1.98743 A15 1.49956 -0.00020 0.00000 -0.00671 -0.00671 1.49286 A16 0.99669 -0.00023 0.00000 -0.00021 -0.00026 0.99644 A17 2.06113 0.00020 0.00000 0.00179 0.00180 2.06293 A18 2.06187 -0.00009 0.00000 0.00105 0.00106 2.06293 A19 2.10577 -0.00010 0.00000 -0.00249 -0.00252 2.10326 A20 1.57437 -0.00025 0.00000 0.00426 0.00424 1.57861 A21 1.49926 -0.00007 0.00000 -0.00611 -0.00611 1.49315 A22 2.07727 0.00002 0.00000 -0.00030 -0.00029 2.07698 A23 2.07079 0.00022 0.00000 0.00414 0.00414 2.07493 A24 1.98831 -0.00018 0.00000 -0.00105 -0.00106 1.98724 A25 0.99396 -0.00013 0.00000 0.00275 0.00271 0.99668 A26 1.58799 0.00019 0.00000 -0.00738 -0.00740 1.58059 A27 1.49143 -0.00036 0.00000 0.00044 0.00046 1.49189 A28 2.13467 0.00004 0.00000 0.00608 0.00599 2.14066 A29 2.07368 0.00001 0.00000 0.00326 0.00325 2.07693 A30 2.08199 -0.00025 0.00000 -0.00745 -0.00741 2.07458 A31 1.98106 0.00031 0.00000 0.00587 0.00585 1.98690 A32 1.00029 -0.00020 0.00000 -0.00431 -0.00438 0.99591 D1 0.30863 -0.00006 0.00000 0.00504 0.00502 0.31364 D2 2.86323 -0.00006 0.00000 0.00622 0.00621 2.86943 D3 -1.17407 0.00002 0.00000 0.00150 0.00150 -1.17258 D4 3.09764 -0.00009 0.00000 0.00431 0.00428 3.10192 D5 -0.63094 -0.00010 0.00000 0.00550 0.00547 -0.62547 D6 1.61494 -0.00002 0.00000 0.00078 0.00076 1.61570 D7 -0.31682 -0.00007 0.00000 0.00186 0.00187 -0.31495 D8 -2.87722 0.00008 0.00000 0.00584 0.00582 -2.87140 D9 1.17165 -0.00017 0.00000 -0.00008 -0.00009 1.17156 D10 -3.10584 -0.00007 0.00000 0.00259 0.00261 -3.10323 D11 0.61694 0.00008 0.00000 0.00657 0.00656 0.62350 D12 -1.61738 -0.00017 0.00000 0.00065 0.00065 -1.61673 D13 1.87814 -0.00022 0.00000 -0.00490 -0.00492 1.87322 D14 -1.82259 -0.00014 0.00000 -0.00255 -0.00256 -1.82515 D15 -0.08480 0.00009 0.00000 0.01277 0.01281 -0.07199 D16 -2.01087 -0.00016 0.00000 -0.01776 -0.01776 -2.02864 D17 2.19853 -0.00030 0.00000 -0.02193 -0.02187 2.17666 D18 0.18971 -0.00024 0.00000 -0.02882 -0.02883 0.16088 D19 -2.01199 -0.00012 0.00000 -0.01625 -0.01625 -2.02823 D20 2.19726 -0.00013 0.00000 -0.02011 -0.02011 2.17715 D21 0.18960 -0.00027 0.00000 -0.02871 -0.02873 0.16087 D22 -1.86801 -0.00023 0.00000 -0.00538 -0.00533 -1.87335 D23 1.82618 -0.00010 0.00000 -0.00151 -0.00150 1.82468 D24 2.04111 -0.00015 0.00000 -0.01111 -0.01111 2.03000 D25 -2.16316 -0.00009 0.00000 -0.01182 -0.01184 -2.17500 D26 2.03931 -0.00001 0.00000 -0.00896 -0.00898 2.03033 D27 -2.16548 0.00003 0.00000 -0.00938 -0.00940 -2.17488 D28 1.16743 -0.00007 0.00000 0.00472 0.00472 1.17215 D29 -0.32353 0.00015 0.00000 0.00933 0.00934 -0.31419 D30 -2.87599 0.00011 0.00000 0.00460 0.00459 -2.87140 D31 -1.61940 -0.00007 0.00000 0.00339 0.00340 -1.61600 D32 -3.11036 0.00015 0.00000 0.00800 0.00802 -3.10233 D33 0.62037 0.00012 0.00000 0.00327 0.00328 0.62364 D34 -1.17570 0.00014 0.00000 0.00366 0.00366 -1.17203 D35 0.31397 -0.00017 0.00000 0.00001 -0.00001 0.31396 D36 2.86471 0.00006 0.00000 0.00501 0.00501 2.86972 D37 1.61098 0.00019 0.00000 0.00514 0.00512 1.61611 D38 3.10065 -0.00012 0.00000 0.00148 0.00145 3.10210 D39 -0.63180 0.00012 0.00000 0.00649 0.00647 -0.62533 D40 -1.87312 0.00007 0.00000 0.00048 0.00052 -1.87260 D41 1.82889 -0.00002 0.00000 -0.00415 -0.00414 1.82476 D42 -0.08476 0.00013 0.00000 0.01277 0.01280 -0.07196 D43 1.87370 0.00022 0.00000 0.00042 0.00038 1.87408 D44 -1.82918 0.00036 0.00000 0.00463 0.00460 -1.82458 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.034188 0.001800 NO RMS Displacement 0.009444 0.001200 NO Predicted change in Energy=-3.297661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013472 0.235398 0.008261 2 1 0 0.340168 1.251379 -0.004270 3 6 0 -0.026422 -0.440152 1.222103 4 1 0 0.028142 0.126590 2.135102 5 1 0 -0.599379 -1.344604 1.307223 6 6 0 -0.035043 -0.466869 -1.190207 7 1 0 0.011704 0.079274 -2.116089 8 1 0 -0.607627 -1.373857 -1.248925 9 6 0 1.770075 -2.024357 0.025306 10 1 0 1.416490 -3.040367 0.037403 11 6 0 1.782767 -1.348128 -1.188200 12 1 0 1.728570 -1.914372 -2.101558 13 1 0 2.354445 -0.442664 -1.271622 14 6 0 1.791681 -1.322512 1.224038 15 1 0 1.744061 -1.869248 2.149552 16 1 0 2.365441 -0.416109 1.284111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.389227 2.121240 0.000000 4 H 2.130030 2.437093 1.075984 0.000000 5 H 2.127674 3.056450 1.074038 1.800994 0.000000 6 C 1.389233 2.121228 2.412473 3.378441 2.706667 7 H 2.130228 2.437520 3.378578 4.251487 3.757648 8 H 2.126791 3.056035 2.704734 3.755953 2.556329 9 C 2.878858 3.574347 2.677579 3.480251 2.778433 10 H 3.574392 4.424849 3.201035 4.044437 2.924344 11 C 2.676854 3.200035 3.147562 4.037058 3.449894 12 H 3.479591 4.043298 4.037331 5.000627 4.166985 13 H 2.775770 2.921177 3.447782 4.164313 4.023557 14 C 2.676523 3.200085 2.020906 2.457642 2.392608 15 H 3.479021 4.043288 2.457048 2.632101 2.544893 16 H 2.776956 2.922700 2.392788 2.545914 3.106895 6 7 8 9 10 6 C 0.000000 7 H 1.075972 0.000000 8 H 1.074210 1.801981 0.000000 9 C 2.676134 3.478894 2.774938 0.000000 10 H 3.199510 4.042662 2.920436 1.075846 0.000000 11 C 2.020162 2.456648 2.391303 1.389260 2.121305 12 H 2.456859 2.631058 2.544986 2.130110 2.437296 13 H 2.390997 2.544401 3.105077 2.127267 3.056365 14 C 3.146048 4.036059 3.445992 1.389249 2.121296 15 H 4.035575 4.999350 4.162391 2.130060 2.437211 16 H 3.447775 4.164955 4.021528 2.127326 3.056390 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074077 1.801787 0.000000 14 C 2.412391 3.378442 2.705394 0.000000 15 H 3.378410 4.251377 3.756613 1.075995 0.000000 16 H 2.705641 3.756747 2.555895 1.074419 1.801865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412312 0.010616 -0.277514 2 1 0 1.805037 0.013939 -1.279109 3 6 0 0.986651 -1.199137 0.256583 4 1 0 1.317241 -2.115862 -0.199561 5 1 0 0.833271 -1.273607 1.317000 6 6 0 0.967482 1.213260 0.257035 7 1 0 1.284253 2.135496 -0.197775 8 1 0 0.811671 1.282630 1.317619 9 6 0 -1.412457 -0.010325 0.277523 10 1 0 -1.805244 -0.013215 1.279099 11 6 0 -0.986157 1.199090 -0.256917 12 1 0 -1.316703 2.116167 0.198605 13 1 0 -0.831141 1.271869 -1.317254 14 6 0 -0.967927 -1.213232 -0.256726 15 1 0 -1.284423 -2.135087 0.199099 16 1 0 -0.813386 -1.283964 -1.317618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906778 4.0338016 2.4715876 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 231.7612504500 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.000474 0.000048 -0.021328 Ang= -2.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619321686 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114140 0.000074632 0.000006072 2 1 0.000047125 -0.000010354 0.000015119 3 6 0.000151418 0.000149895 -0.000007823 4 1 0.000015362 0.000028676 0.000002267 5 1 -0.000052079 -0.000147633 -0.000092644 6 6 -0.000013371 -0.000109478 0.000078440 7 1 -0.000054740 -0.000024399 -0.000007852 8 1 -0.000072079 0.000034999 -0.000120096 9 6 0.000082189 -0.000017896 0.000065951 10 1 -0.000045671 0.000017415 -0.000007017 11 6 -0.000171112 -0.000021273 0.000072359 12 1 0.000052212 0.000043850 -0.000001719 13 1 0.000151566 0.000022647 -0.000046074 14 6 0.000070097 0.000041959 0.000004685 15 1 0.000060729 0.000020996 0.000007220 16 1 -0.000107507 -0.000104036 0.000031111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171112 RMS 0.000073163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133072 RMS 0.000035615 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07205 0.00605 0.01236 0.01373 0.01468 Eigenvalues --- 0.01631 0.01743 0.01964 0.02424 0.02606 Eigenvalues --- 0.02774 0.03113 0.03247 0.03572 0.04664 Eigenvalues --- 0.05733 0.06162 0.06672 0.06850 0.08484 Eigenvalues --- 0.08745 0.09401 0.10389 0.11340 0.13956 Eigenvalues --- 0.14296 0.14571 0.19165 0.23900 0.26535 Eigenvalues --- 0.31666 0.34888 0.38295 0.38818 0.39042 Eigenvalues --- 0.40313 0.40388 0.40434 0.40500 0.46577 Eigenvalues --- 0.47638 0.55178 Eigenvectors required to have negative eigenvalues: R11 A9 A10 R6 A25 1 0.21157 0.20356 -0.20089 -0.19589 0.19476 A32 A28 D43 D40 R7 1 -0.19375 0.19274 0.19243 0.18742 -0.17971 RFO step: Lambda0=4.729934940D-08 Lambda=-2.11514895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114047 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62526 -0.00002 0.00000 0.00015 0.00015 2.62541 R3 2.62527 0.00003 0.00000 0.00007 0.00007 2.62534 R4 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R5 2.02964 0.00013 0.00000 0.00059 0.00059 2.03022 R6 4.52171 -0.00006 0.00000 -0.00192 -0.00192 4.51979 R7 4.52137 0.00003 0.00000 -0.00041 -0.00041 4.52097 R8 2.03329 -0.00001 0.00000 0.00006 0.00006 2.03336 R9 2.02996 -0.00004 0.00000 -0.00001 -0.00001 2.02996 R10 4.51833 0.00006 0.00000 0.00166 0.00167 4.52000 R11 4.51891 0.00002 0.00000 0.00152 0.00152 4.52043 R12 5.86775 0.00005 0.00000 0.00184 0.00184 5.86958 R13 2.03305 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62532 0.00003 0.00000 -0.00003 -0.00003 2.62529 R15 2.62530 -0.00003 0.00000 0.00008 0.00008 2.62538 R16 2.03336 -0.00002 0.00000 -0.00002 -0.00002 2.03334 R17 2.02971 0.00003 0.00000 0.00041 0.00041 2.03012 R18 2.03334 -0.00001 0.00000 0.00001 0.00001 2.03335 R19 2.03036 -0.00009 0.00000 -0.00048 -0.00048 2.02988 A1 2.06288 -0.00001 0.00000 -0.00008 -0.00008 2.06280 A2 2.06285 0.00004 0.00000 -0.00003 -0.00003 2.06282 A3 2.10344 -0.00004 0.00000 -0.00040 -0.00040 2.10304 A4 2.07693 -0.00001 0.00000 0.00017 0.00017 2.07710 A5 2.07569 -0.00005 0.00000 -0.00148 -0.00148 2.07421 A6 1.57923 0.00008 0.00000 0.00044 0.00044 1.57967 A7 1.98598 0.00005 0.00000 0.00065 0.00065 1.98663 A8 1.49274 -0.00002 0.00000 0.00038 0.00038 1.49312 A9 2.14083 -0.00005 0.00000 0.00055 0.00055 2.14138 A10 0.99602 0.00001 0.00000 -0.00046 -0.00046 0.99556 A11 2.07726 0.00000 0.00000 -0.00028 -0.00028 2.07698 A12 2.07401 0.00008 0.00000 0.00151 0.00151 2.07552 A13 1.57954 -0.00003 0.00000 0.00037 0.00037 1.57990 A14 1.98743 -0.00009 0.00000 -0.00173 -0.00173 1.98570 A15 1.49286 0.00002 0.00000 0.00009 0.00009 1.49295 A16 0.99644 -0.00001 0.00000 -0.00033 -0.00033 0.99611 A17 2.06293 -0.00002 0.00000 -0.00006 -0.00006 2.06287 A18 2.06293 0.00001 0.00000 -0.00010 -0.00010 2.06284 A19 2.10326 0.00000 0.00000 -0.00017 -0.00017 2.10309 A20 1.57861 0.00005 0.00000 0.00188 0.00188 1.58049 A21 1.49315 -0.00001 0.00000 -0.00086 -0.00086 1.49230 A22 2.07698 0.00003 0.00000 0.00021 0.00021 2.07718 A23 2.07493 0.00001 0.00000 0.00022 0.00022 2.07515 A24 1.98724 -0.00006 0.00000 -0.00109 -0.00109 1.98616 A25 0.99668 -0.00002 0.00000 -0.00037 -0.00037 0.99631 A26 1.58059 -0.00006 0.00000 -0.00165 -0.00165 1.57894 A27 1.49189 0.00005 0.00000 0.00132 0.00132 1.49321 A28 2.14066 0.00002 0.00000 0.00007 0.00007 2.14073 A29 2.07693 0.00001 0.00000 0.00024 0.00024 2.07717 A30 2.07458 0.00003 0.00000 0.00050 0.00050 2.07508 A31 1.98690 -0.00004 0.00000 -0.00050 -0.00050 1.98640 A32 0.99591 0.00003 0.00000 0.00015 0.00015 0.99606 D1 0.31364 0.00003 0.00000 0.00272 0.00272 0.31637 D2 2.86943 0.00004 0.00000 0.00173 0.00173 2.87117 D3 -1.17258 0.00001 0.00000 0.00205 0.00205 -1.17052 D4 3.10192 0.00001 0.00000 0.00113 0.00113 3.10306 D5 -0.62547 0.00002 0.00000 0.00014 0.00014 -0.62533 D6 1.61570 -0.00001 0.00000 0.00046 0.00046 1.61616 D7 -0.31495 -0.00002 0.00000 -0.00078 -0.00078 -0.31573 D8 -2.87140 0.00002 0.00000 0.00070 0.00070 -2.87070 D9 1.17156 -0.00001 0.00000 -0.00047 -0.00047 1.17109 D10 -3.10323 0.00000 0.00000 0.00082 0.00082 -3.10242 D11 0.62350 0.00004 0.00000 0.00230 0.00230 0.62580 D12 -1.61673 0.00001 0.00000 0.00113 0.00113 -1.61560 D13 1.87322 0.00004 0.00000 0.00087 0.00087 1.87409 D14 -1.82515 0.00003 0.00000 -0.00018 -0.00018 -1.82532 D15 -0.07199 0.00001 0.00000 0.00111 0.00111 -0.07088 D16 -2.02864 0.00000 0.00000 -0.00125 -0.00125 -2.02989 D17 2.17666 0.00002 0.00000 -0.00138 -0.00138 2.17528 D18 0.16088 -0.00002 0.00000 -0.00254 -0.00254 0.15834 D19 -2.02823 -0.00001 0.00000 -0.00194 -0.00194 -2.03018 D20 2.17715 -0.00003 0.00000 -0.00228 -0.00228 2.17487 D21 0.16087 -0.00001 0.00000 -0.00258 -0.00258 0.15828 D22 -1.87335 0.00000 0.00000 -0.00037 -0.00037 -1.87372 D23 1.82468 0.00002 0.00000 0.00064 0.00064 1.82532 D24 2.03000 -0.00001 0.00000 -0.00152 -0.00152 2.02848 D25 -2.17500 -0.00001 0.00000 -0.00183 -0.00183 -2.17683 D26 2.03033 -0.00003 0.00000 -0.00201 -0.00201 2.02832 D27 -2.17488 -0.00001 0.00000 -0.00193 -0.00193 -2.17681 D28 1.17215 -0.00004 0.00000 -0.00103 -0.00103 1.17112 D29 -0.31419 -0.00005 0.00000 -0.00109 -0.00109 -0.31528 D30 -2.87140 0.00001 0.00000 0.00047 0.00047 -2.87093 D31 -1.61600 -0.00003 0.00000 0.00001 0.00001 -1.61599 D32 -3.10233 -0.00004 0.00000 -0.00005 -0.00005 -3.10238 D33 0.62364 0.00002 0.00000 0.00151 0.00151 0.62515 D34 -1.17203 -0.00001 0.00000 0.00077 0.00077 -1.17126 D35 0.31396 0.00001 0.00000 0.00136 0.00136 0.31532 D36 2.86972 0.00000 0.00000 0.00164 0.00164 2.87136 D37 1.61611 -0.00002 0.00000 -0.00025 -0.00025 1.61585 D38 3.10210 0.00000 0.00000 0.00033 0.00033 3.10243 D39 -0.62533 -0.00002 0.00000 0.00062 0.00062 -0.62471 D40 -1.87260 -0.00005 0.00000 -0.00132 -0.00132 -1.87392 D41 1.82476 -0.00002 0.00000 -0.00023 -0.00023 1.82453 D42 -0.07196 0.00000 0.00000 0.00112 0.00112 -0.07084 D43 1.87408 -0.00004 0.00000 -0.00077 -0.00078 1.87330 D44 -1.82458 -0.00004 0.00000 -0.00029 -0.00029 -1.82486 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-1.034110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013698 0.235551 0.008382 2 1 0 0.340817 1.251237 -0.003752 3 6 0 -0.025719 -0.440928 1.221809 4 1 0 0.027904 0.125088 2.135324 5 1 0 -0.598669 -1.345931 1.305007 6 6 0 -0.035472 -0.466349 -1.190341 7 1 0 0.011321 0.080356 -2.115928 8 1 0 -0.608884 -1.372664 -1.251265 9 6 0 1.770245 -2.024416 0.026072 10 1 0 1.415950 -3.040172 0.038794 11 6 0 1.782259 -1.348623 -1.187667 12 1 0 1.727829 -1.915012 -2.100910 13 1 0 2.354893 -0.443619 -1.272320 14 6 0 1.792247 -1.321918 1.224463 15 1 0 1.745477 -1.867979 2.150426 16 1 0 2.365101 -0.415218 1.284135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389306 2.121266 0.000000 4 H 2.130214 2.437575 1.075992 0.000000 5 H 2.127090 3.056267 1.074348 1.801643 0.000000 6 C 1.389271 2.121247 2.412304 3.378440 2.705109 7 H 2.130119 2.437379 3.378402 4.251519 3.756219 8 H 2.127748 3.056645 2.706346 3.757359 2.556433 9 C 2.879273 3.574082 2.676324 3.479233 2.776288 10 H 3.574238 4.424242 3.199064 4.042398 2.921034 11 C 2.676864 3.199794 3.146152 4.036317 3.447064 12 H 3.479504 4.043144 4.035879 4.999743 4.163739 13 H 2.776993 2.922037 3.447898 4.165374 4.022476 14 C 2.676938 3.199420 2.020186 2.456908 2.392392 15 H 3.479639 4.042655 2.456815 2.631083 2.546034 16 H 2.776640 2.921208 2.391771 2.545377 3.106541 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074207 1.800990 0.000000 9 C 2.677284 3.480236 2.777882 0.000000 10 H 3.200307 4.043947 2.923147 1.075847 0.000000 11 C 2.020535 2.457615 2.392110 1.389246 2.121256 12 H 2.457029 2.632132 2.544851 2.130217 2.437537 13 H 2.391879 2.545301 3.106050 2.127570 3.056586 14 C 3.147035 4.036865 3.449237 1.389290 2.121274 15 H 4.036963 5.000509 4.166516 2.130250 2.437543 16 H 3.447955 4.164889 4.023623 2.127461 3.056492 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074295 1.801325 0.000000 14 C 2.412298 3.378464 2.705902 0.000000 15 H 3.378454 4.251634 3.757044 1.076001 0.000000 16 H 2.705689 3.756864 2.556633 1.074164 1.801363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412616 -0.006207 -0.277571 2 1 0 1.804420 -0.008290 -1.279536 3 6 0 0.971368 -1.210208 0.257080 4 1 0 1.291263 -2.131457 -0.197592 5 1 0 0.816845 -1.280550 1.317928 6 6 0 0.982520 1.202069 0.256433 7 1 0 1.310504 2.120019 -0.199180 8 1 0 0.828707 1.275855 1.317007 9 6 0 -1.412605 0.005918 0.277580 10 1 0 -1.804626 0.007415 1.279460 11 6 0 -0.971794 1.210242 -0.256549 12 1 0 -1.291322 2.131225 0.198934 13 1 0 -0.817019 1.282038 -1.317209 14 6 0 -0.982289 -1.202034 -0.257030 15 1 0 -1.309875 -2.120368 0.198082 16 1 0 -0.827792 -1.274572 -1.317547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907709 4.0336331 2.4715965 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 231.7585689997 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000130 -0.000021 0.005930 Ang= 0.68 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) = -231.619322203 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056423 -0.000067522 -0.000025783 2 1 -0.000009950 0.000005854 -0.000011530 3 6 -0.000099565 -0.000078158 0.000012418 4 1 -0.000001549 -0.000005351 0.000002695 5 1 0.000055724 0.000056611 0.000040485 6 6 -0.000054332 0.000048596 -0.000060243 7 1 0.000057693 0.000024106 0.000007521 8 1 -0.000019576 -0.000028071 0.000109213 9 6 0.000009427 0.000053907 -0.000052325 10 1 0.000000776 0.000003050 0.000000574 11 6 0.000055305 0.000046269 -0.000088562 12 1 0.000002174 -0.000024519 0.000014238 13 1 0.000003090 -0.000048479 0.000054122 14 6 -0.000134746 0.000005532 0.000038676 15 1 0.000013559 -0.000014431 -0.000013814 16 1 0.000065547 0.000022606 -0.000027684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134746 RMS 0.000047777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080698 RMS 0.000024333 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07508 0.00369 0.01300 0.01373 0.01502 Eigenvalues --- 0.01612 0.01830 0.02010 0.02373 0.02591 Eigenvalues --- 0.02837 0.03122 0.03413 0.03559 0.04743 Eigenvalues --- 0.05766 0.06680 0.06869 0.07250 0.08500 Eigenvalues --- 0.08782 0.09515 0.10358 0.11355 0.13954 Eigenvalues --- 0.14330 0.14565 0.19272 0.24156 0.26564 Eigenvalues --- 0.31686 0.34941 0.38345 0.38820 0.39044 Eigenvalues --- 0.40314 0.40390 0.40435 0.40501 0.46577 Eigenvalues --- 0.47655 0.55201 Eigenvectors required to have negative eigenvalues: A9 R11 R6 A10 A32 1 0.20922 0.20866 -0.20541 -0.20421 -0.19596 A28 A25 D43 R7 D40 1 0.19434 0.18934 0.18867 -0.18705 0.18195 RFO step: Lambda0=2.544862422D-08 Lambda=-6.37282928D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035881 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00002 0.00002 2.03307 R2 2.62541 0.00002 0.00000 -0.00008 -0.00008 2.62533 R3 2.62534 -0.00004 0.00000 0.00005 0.00005 2.62539 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03022 -0.00007 0.00000 -0.00024 -0.00024 2.02999 R6 4.51979 0.00003 0.00000 0.00105 0.00105 4.52084 R7 4.52097 -0.00003 0.00000 -0.00049 -0.00049 4.52047 R8 2.03336 0.00001 0.00000 -0.00001 -0.00001 2.03335 R9 2.02996 0.00001 0.00000 0.00010 0.00010 2.03006 R10 4.52000 0.00000 0.00000 0.00057 0.00057 4.52056 R11 4.52043 0.00001 0.00000 -0.00007 -0.00007 4.52037 R12 5.86958 0.00001 0.00000 0.00092 0.00092 5.87051 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62529 -0.00004 0.00000 0.00012 0.00012 2.62542 R15 2.62538 0.00001 0.00000 -0.00004 -0.00004 2.62534 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R17 2.03012 -0.00006 0.00000 -0.00019 -0.00019 2.02994 R18 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R19 2.02988 0.00002 0.00000 0.00019 0.00019 2.03006 A1 2.06280 0.00000 0.00000 0.00002 0.00002 2.06282 A2 2.06282 -0.00003 0.00000 -0.00003 -0.00003 2.06279 A3 2.10304 0.00003 0.00000 0.00007 0.00007 2.10311 A4 2.07710 0.00001 0.00000 0.00006 0.00006 2.07716 A5 2.07421 0.00002 0.00000 0.00045 0.00045 2.07466 A6 1.57967 -0.00005 0.00000 -0.00054 -0.00054 1.57913 A7 1.98663 -0.00002 0.00000 0.00001 0.00001 1.98664 A8 1.49312 0.00001 0.00000 0.00000 0.00000 1.49312 A9 2.14138 0.00003 0.00000 -0.00038 -0.00038 2.14100 A10 0.99556 -0.00001 0.00000 0.00028 0.00028 0.99584 A11 2.07698 0.00000 0.00000 -0.00004 -0.00004 2.07694 A12 2.07552 -0.00007 0.00000 -0.00096 -0.00096 2.07456 A13 1.57990 0.00001 0.00000 0.00004 0.00004 1.57994 A14 1.98570 0.00008 0.00000 0.00107 0.00107 1.98678 A15 1.49295 -0.00002 0.00000 -0.00034 -0.00034 1.49261 A16 0.99611 -0.00002 0.00000 -0.00030 -0.00030 0.99581 A17 2.06287 0.00000 0.00000 -0.00008 -0.00008 2.06279 A18 2.06284 -0.00002 0.00000 -0.00005 -0.00005 2.06279 A19 2.10309 0.00003 0.00000 0.00006 0.00006 2.10314 A20 1.58049 -0.00005 0.00000 -0.00063 -0.00063 1.57986 A21 1.49230 0.00002 0.00000 0.00077 0.00077 1.49307 A22 2.07718 -0.00001 0.00000 -0.00030 -0.00030 2.07689 A23 2.07515 -0.00004 0.00000 -0.00053 -0.00053 2.07462 A24 1.98616 0.00004 0.00000 0.00029 0.00029 1.98645 A25 0.99631 -0.00002 0.00000 -0.00060 -0.00060 0.99572 A26 1.57894 0.00003 0.00000 0.00033 0.00033 1.57927 A27 1.49321 -0.00001 0.00000 0.00011 0.00011 1.49333 A28 2.14073 0.00002 0.00000 0.00050 0.00050 2.14123 A29 2.07717 0.00000 0.00000 -0.00003 -0.00003 2.07714 A30 2.07508 -0.00004 0.00000 -0.00055 -0.00055 2.07454 A31 1.98640 0.00002 0.00000 0.00007 0.00006 1.98647 A32 0.99606 -0.00003 0.00000 -0.00038 -0.00038 0.99568 D1 0.31637 -0.00001 0.00000 -0.00054 -0.00054 0.31583 D2 2.87117 0.00000 0.00000 0.00042 0.00042 2.87158 D3 -1.17052 0.00001 0.00000 -0.00023 -0.00023 -1.17075 D4 3.10306 -0.00001 0.00000 -0.00037 -0.00037 3.10268 D5 -0.62533 0.00000 0.00000 0.00058 0.00058 -0.62475 D6 1.61616 0.00001 0.00000 -0.00007 -0.00007 1.61609 D7 -0.31573 0.00002 0.00000 0.00021 0.00021 -0.31552 D8 -2.87070 -0.00001 0.00000 -0.00027 -0.00027 -2.87097 D9 1.17109 0.00000 0.00000 -0.00015 -0.00015 1.17093 D10 -3.10242 0.00001 0.00000 0.00004 0.00004 -3.10238 D11 0.62580 -0.00002 0.00000 -0.00045 -0.00045 0.62535 D12 -1.61560 -0.00001 0.00000 -0.00033 -0.00033 -1.61592 D13 1.87409 -0.00003 0.00000 -0.00065 -0.00065 1.87344 D14 -1.82532 -0.00002 0.00000 0.00026 0.00026 -1.82506 D15 -0.07088 0.00000 0.00000 0.00005 0.00005 -0.07083 D16 -2.02989 0.00001 0.00000 -0.00005 -0.00005 -2.02994 D17 2.17528 0.00000 0.00000 -0.00016 -0.00016 2.17513 D18 0.15834 0.00000 0.00000 -0.00008 -0.00008 0.15826 D19 -2.03018 0.00002 0.00000 0.00020 0.00020 -2.02998 D20 2.17487 0.00002 0.00000 0.00026 0.00026 2.17513 D21 0.15828 0.00000 0.00000 -0.00001 -0.00001 0.15828 D22 -1.87372 0.00000 0.00000 -0.00011 -0.00011 -1.87383 D23 1.82532 -0.00001 0.00000 -0.00026 -0.00026 1.82506 D24 2.02848 0.00002 0.00000 0.00051 0.00051 2.02900 D25 -2.17683 0.00001 0.00000 0.00048 0.00048 -2.17635 D26 2.02832 0.00002 0.00000 0.00075 0.00075 2.02908 D27 -2.17681 0.00002 0.00000 0.00048 0.00048 -2.17633 D28 1.17112 0.00002 0.00000 0.00002 0.00002 1.17113 D29 -0.31528 0.00001 0.00000 -0.00052 -0.00052 -0.31580 D30 -2.87093 0.00001 0.00000 0.00038 0.00038 -2.87055 D31 -1.61599 0.00001 0.00000 0.00027 0.00027 -1.61572 D32 -3.10238 0.00001 0.00000 -0.00027 -0.00027 -3.10266 D33 0.62515 0.00001 0.00000 0.00063 0.00063 0.62578 D34 -1.17126 0.00002 0.00000 0.00040 0.00040 -1.17087 D35 0.31532 0.00002 0.00000 0.00071 0.00071 0.31603 D36 2.87136 0.00000 0.00000 -0.00020 -0.00020 2.87116 D37 1.61585 0.00003 0.00000 0.00014 0.00014 1.61599 D38 3.10243 0.00002 0.00000 0.00045 0.00045 3.10289 D39 -0.62471 0.00000 0.00000 -0.00046 -0.00046 -0.62518 D40 -1.87392 0.00003 0.00000 0.00001 0.00001 -1.87391 D41 1.82453 0.00004 0.00000 0.00104 0.00104 1.82557 D42 -0.07084 0.00000 0.00000 0.00000 0.00000 -0.07084 D43 1.87330 0.00002 0.00000 0.00040 0.00040 1.87370 D44 -1.82486 0.00000 0.00000 -0.00048 -0.00048 -1.82535 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001997 0.001800 NO RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-3.059583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013705 0.235443 0.008433 2 1 0 0.340914 1.251102 -0.003721 3 6 0 -0.026201 -0.440871 1.221896 4 1 0 0.027675 0.125159 2.135389 5 1 0 -0.598752 -1.345955 1.305344 6 6 0 -0.035341 -0.466521 -1.190283 7 1 0 0.011862 0.080161 -2.115857 8 1 0 -0.608935 -1.372849 -1.250209 9 6 0 1.770112 -2.024204 0.025838 10 1 0 1.415691 -3.039920 0.038458 11 6 0 1.782203 -1.348363 -1.187949 12 1 0 1.728194 -1.915033 -2.101039 13 1 0 2.355329 -0.443743 -1.272133 14 6 0 1.791882 -1.321793 1.224262 15 1 0 1.745482 -1.867963 2.150162 16 1 0 2.365191 -0.415245 1.283637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389262 2.121246 0.000000 4 H 2.130215 2.437552 1.075993 0.000000 5 H 2.127223 3.056359 1.074223 1.801544 0.000000 6 C 1.389296 2.121256 2.412333 3.378483 2.705363 7 H 2.130111 2.437313 3.378390 4.251513 3.756497 8 H 2.127224 3.056316 2.705451 3.756537 2.555715 9 C 2.878943 3.573669 2.676609 3.479375 2.776450 10 H 3.573805 4.423776 3.199161 4.042454 2.921044 11 C 2.676763 3.199520 3.146620 4.036609 3.447530 12 H 3.479747 4.043229 4.036453 5.000148 4.164370 13 H 2.777313 2.922197 3.448459 4.165673 4.022930 14 C 2.676448 3.198913 2.020261 2.456879 2.392131 15 H 3.479377 4.042350 2.457057 2.631276 2.545907 16 H 2.776452 2.920908 2.392326 2.545879 3.106711 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074259 1.801659 0.000000 9 C 2.676749 3.479461 2.777125 0.000000 10 H 3.199637 4.043107 2.922139 1.075849 0.000000 11 C 2.020178 2.456787 2.392074 1.389311 2.121266 12 H 2.457178 2.631885 2.545595 2.130090 2.437309 13 H 2.392179 2.545227 3.106539 2.127220 3.056256 14 C 3.146468 4.036129 3.448121 1.389271 2.121228 15 H 4.036576 4.999954 4.165446 2.130205 2.437527 16 H 3.447530 4.164149 4.022786 2.127187 3.056295 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074196 1.801410 0.000000 14 C 2.412377 3.378405 2.705630 0.000000 15 H 3.378508 4.251497 3.756650 1.075986 0.000000 16 H 2.705425 3.756483 2.555948 1.074262 1.801470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412434 0.001026 -0.277667 2 1 0 1.804039 0.001139 -1.279720 3 6 0 0.977933 -1.205356 0.257031 4 1 0 1.302353 -2.124850 -0.197990 5 1 0 0.823533 -1.276907 1.317689 6 6 0 0.976011 1.206976 0.256527 7 1 0 1.298875 2.126661 -0.199230 8 1 0 0.822058 1.278807 1.317267 9 6 0 -1.412449 -0.001245 0.277619 10 1 0 -1.804244 -0.001824 1.279592 11 6 0 -0.977949 1.205468 -0.256459 12 1 0 -1.302685 2.124567 0.199140 13 1 0 -0.824284 1.277757 -1.317147 14 6 0 -0.975838 -1.206908 -0.257003 15 1 0 -1.298979 -2.126929 0.197845 16 1 0 -0.821523 -1.278189 -1.317732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907386 4.0342269 2.4718549 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 231.7653250449 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000057 -0.000034 -0.002581 Ang= -0.30 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) = -231.619322413 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017104 0.000018073 0.000007529 2 1 -0.000009498 0.000000643 0.000004417 3 6 0.000009264 0.000022696 -0.000021505 4 1 -0.000010004 -0.000000581 -0.000004364 5 1 -0.000013855 -0.000004317 0.000017210 6 6 0.000013075 -0.000013149 0.000010816 7 1 -0.000026739 -0.000020583 -0.000003213 8 1 0.000004502 0.000015291 -0.000027905 9 6 -0.000033175 -0.000014456 0.000013170 10 1 0.000002159 -0.000004971 -0.000000350 11 6 0.000022671 -0.000039184 0.000028642 12 1 -0.000016237 0.000009936 -0.000008100 13 1 0.000003411 0.000044503 -0.000005412 14 6 0.000070554 -0.000006582 -0.000025659 15 1 -0.000011446 -0.000007273 0.000001204 16 1 -0.000021786 -0.000000045 0.000013520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070554 RMS 0.000019617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037370 RMS 0.000009575 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07290 0.00651 0.01146 0.01394 0.01550 Eigenvalues --- 0.01750 0.01840 0.01986 0.02356 0.02573 Eigenvalues --- 0.02963 0.03142 0.03419 0.03733 0.04721 Eigenvalues --- 0.05766 0.06718 0.06887 0.07605 0.08532 Eigenvalues --- 0.08857 0.09890 0.10480 0.11365 0.13959 Eigenvalues --- 0.14341 0.14580 0.19541 0.24413 0.26578 Eigenvalues --- 0.31712 0.34934 0.38433 0.38821 0.39048 Eigenvalues --- 0.40314 0.40393 0.40437 0.40510 0.46578 Eigenvalues --- 0.47661 0.55225 Eigenvectors required to have negative eigenvalues: R6 R11 A9 A10 A25 1 -0.22147 0.21502 0.20823 -0.20277 0.19848 D40 A32 D13 A28 D43 1 0.18637 -0.18434 0.18287 0.18044 0.18009 RFO step: Lambda0=5.728656306D-09 Lambda=-1.34223927D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037484 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 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 2.62533 -0.00001 0.00000 0.00003 0.00003 2.62535 R3 2.62539 0.00001 0.00000 -0.00006 -0.00006 2.62533 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.02999 0.00001 0.00000 0.00004 0.00004 2.03002 R6 4.52084 0.00000 0.00000 -0.00003 -0.00003 4.52081 R7 4.52047 0.00001 0.00000 0.00025 0.00025 4.52072 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R10 4.52056 0.00000 0.00000 0.00012 0.00012 4.52069 R11 4.52037 0.00000 0.00000 0.00038 0.00038 4.52074 R12 5.87051 0.00000 0.00000 0.00010 0.00010 5.87060 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62542 0.00001 0.00000 -0.00008 -0.00008 2.62534 R15 2.62534 -0.00001 0.00000 0.00002 0.00002 2.62536 R16 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R17 2.02994 0.00004 0.00000 0.00011 0.00011 2.03005 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R19 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03003 A1 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A2 2.06279 0.00001 0.00000 0.00005 0.00005 2.06283 A3 2.10311 -0.00001 0.00000 0.00003 0.00003 2.10314 A4 2.07716 0.00000 0.00000 -0.00009 -0.00009 2.07707 A5 2.07466 0.00000 0.00000 0.00008 0.00008 2.07474 A6 1.57913 0.00001 0.00000 0.00039 0.00039 1.57953 A7 1.98664 0.00000 0.00000 -0.00014 -0.00014 1.98650 A8 1.49312 0.00001 0.00000 -0.00013 -0.00012 1.49300 A9 2.14100 -0.00001 0.00000 -0.00006 -0.00006 2.14094 A10 0.99584 0.00001 0.00000 0.00003 0.00003 0.99587 A11 2.07694 0.00001 0.00000 0.00014 0.00014 2.07708 A12 2.07456 0.00002 0.00000 0.00018 0.00018 2.07474 A13 1.57994 -0.00001 0.00000 -0.00041 -0.00041 1.57954 A14 1.98678 -0.00003 0.00000 -0.00031 -0.00031 1.98647 A15 1.49261 0.00001 0.00000 0.00044 0.00044 1.49305 A16 0.99581 0.00001 0.00000 0.00009 0.00009 0.99590 A17 2.06279 0.00000 0.00000 0.00005 0.00005 2.06283 A18 2.06279 0.00001 0.00000 0.00003 0.00003 2.06281 A19 2.10314 -0.00002 0.00000 -0.00002 -0.00002 2.10312 A20 1.57986 0.00001 0.00000 -0.00033 -0.00033 1.57953 A21 1.49307 -0.00001 0.00000 -0.00007 -0.00007 1.49300 A22 2.07689 0.00000 0.00000 0.00018 0.00018 2.07706 A23 2.07462 0.00002 0.00000 0.00015 0.00015 2.07477 A24 1.98645 -0.00001 0.00000 0.00007 0.00007 1.98652 A25 0.99572 0.00001 0.00000 0.00022 0.00022 0.99593 A26 1.57927 0.00000 0.00000 0.00028 0.00028 1.57955 A27 1.49333 0.00000 0.00000 -0.00031 -0.00031 1.49302 A28 2.14123 -0.00001 0.00000 -0.00023 -0.00023 2.14099 A29 2.07714 -0.00001 0.00000 -0.00010 -0.00010 2.07704 A30 2.07454 0.00001 0.00000 0.00019 0.00019 2.07473 A31 1.98647 0.00000 0.00000 0.00001 0.00001 1.98648 A32 0.99568 0.00002 0.00000 0.00015 0.00015 0.99583 D1 0.31583 0.00000 0.00000 -0.00022 -0.00022 0.31562 D2 2.87158 -0.00001 0.00000 -0.00054 -0.00054 2.87105 D3 -1.17075 -0.00001 0.00000 -0.00030 -0.00030 -1.17105 D4 3.10268 0.00001 0.00000 0.00002 0.00002 3.10270 D5 -0.62475 0.00000 0.00000 -0.00030 -0.00030 -0.62505 D6 1.61609 -0.00001 0.00000 -0.00006 -0.00006 1.61603 D7 -0.31552 -0.00001 0.00000 -0.00018 -0.00018 -0.31570 D8 -2.87097 0.00001 0.00000 -0.00010 -0.00010 -2.87107 D9 1.17093 0.00000 0.00000 0.00010 0.00010 1.17103 D10 -3.10238 -0.00001 0.00000 -0.00040 -0.00040 -3.10278 D11 0.62535 0.00000 0.00000 -0.00032 -0.00032 0.62503 D12 -1.61592 -0.00001 0.00000 -0.00013 -0.00013 -1.61605 D13 1.87344 0.00000 0.00000 0.00019 0.00019 1.87363 D14 -1.82506 0.00000 0.00000 -0.00011 -0.00011 -1.82517 D15 -0.07083 0.00000 0.00000 -0.00041 -0.00041 -0.07123 D16 -2.02994 0.00000 0.00000 0.00053 0.00053 -2.02941 D17 2.17513 0.00000 0.00000 0.00065 0.00065 2.17578 D18 0.15826 0.00001 0.00000 0.00091 0.00091 0.15917 D19 -2.02998 0.00000 0.00000 0.00054 0.00054 -2.02944 D20 2.17513 0.00001 0.00000 0.00065 0.00065 2.17578 D21 0.15828 0.00001 0.00000 0.00090 0.00090 0.15918 D22 -1.87383 0.00000 0.00000 0.00020 0.00020 -1.87363 D23 1.82506 0.00000 0.00000 0.00015 0.00015 1.82521 D24 2.02900 0.00000 0.00000 0.00040 0.00040 2.02940 D25 -2.17635 0.00001 0.00000 0.00057 0.00056 -2.17578 D26 2.02908 0.00000 0.00000 0.00033 0.00033 2.02941 D27 -2.17633 0.00000 0.00000 0.00054 0.00054 -2.17579 D28 1.17113 0.00000 0.00000 -0.00012 -0.00012 1.17102 D29 -0.31580 0.00000 0.00000 0.00015 0.00015 -0.31565 D30 -2.87055 -0.00001 0.00000 -0.00061 -0.00061 -2.87116 D31 -1.61572 -0.00001 0.00000 -0.00029 -0.00029 -1.61601 D32 -3.10266 0.00000 0.00000 -0.00002 -0.00002 -3.10268 D33 0.62578 -0.00002 0.00000 -0.00078 -0.00078 0.62500 D34 -1.17087 -0.00001 0.00000 -0.00012 -0.00012 -1.17098 D35 0.31603 -0.00001 0.00000 -0.00031 -0.00031 0.31572 D36 2.87116 0.00000 0.00000 -0.00012 -0.00012 2.87103 D37 1.61599 -0.00001 0.00000 0.00006 0.00006 1.61605 D38 3.10289 -0.00001 0.00000 -0.00014 -0.00014 3.10275 D39 -0.62518 0.00001 0.00000 0.00005 0.00005 -0.62512 D40 -1.87391 -0.00001 0.00000 0.00032 0.00032 -1.87359 D41 1.82557 -0.00002 0.00000 -0.00043 -0.00043 1.82514 D42 -0.07084 0.00000 0.00000 -0.00040 -0.00040 -0.07124 D43 1.87370 -0.00001 0.00000 0.00000 0.00000 1.87370 D44 -1.82535 0.00000 0.00000 0.00014 0.00014 -1.82521 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-6.424629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3921 -DE/DX = 0.0 ! ! R12 R(8,13) 3.1065 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.189 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4993 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0127 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8692 -DE/DX = 0.0 ! ! A6 A(1,3,16) 90.4777 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8261 -DE/DX = 0.0 ! ! A8 A(4,3,16) 85.5496 -DE/DX = 0.0 ! ! A9 A(5,3,16) 122.6703 -DE/DX = 0.0 ! ! A10 A(3,5,14) 57.0573 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.9997 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8637 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.5241 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8338 -DE/DX = 0.0 ! ! A15 A(7,6,13) 85.52 -DE/DX = 0.0 ! ! A16 A(6,8,11) 57.0557 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1891 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1889 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5012 -DE/DX = 0.0 ! ! A20 A(8,11,9) 90.5191 -DE/DX = 0.0 ! ! A21 A(8,11,12) 85.5464 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9968 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8668 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.815 -DE/DX = 0.0 ! ! A25 A(6,13,11) 57.0503 -DE/DX = 0.0 ! ! A26 A(5,14,9) 90.4854 -DE/DX = 0.0 ! ! A27 A(5,14,15) 85.5614 -DE/DX = 0.0 ! ! A28 A(5,14,16) 122.6832 -DE/DX = 0.0 ! ! A29 A(9,14,15) 119.0116 -DE/DX = 0.0 ! ! A30 A(9,14,16) 118.8621 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! A32 A(3,16,14) 57.0481 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0958 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5296 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) -67.0793 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7706 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7957 -DE/DX = 0.0 ! ! D6 D(6,1,3,16) 92.5954 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.078 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4947 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 67.0896 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7531 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8302 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) -92.5855 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 107.3404 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) -104.5682 -DE/DX = 0.0 ! ! D15 D(16,3,5,14) -4.058 -DE/DX = 0.0 ! ! D16 D(1,3,16,14) -116.307 -DE/DX = 0.0 ! ! D17 D(4,3,16,14) 124.6256 -DE/DX = 0.0 ! ! D18 D(5,3,16,14) 9.0675 -DE/DX = 0.0 ! ! D19 D(3,5,14,9) -116.309 -DE/DX = 0.0 ! ! D20 D(3,5,14,15) 124.6257 -DE/DX = 0.0 ! ! D21 D(3,5,14,16) 9.0686 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) -107.3627 -DE/DX = 0.0 ! ! D23 D(7,6,8,11) 104.5684 -DE/DX = 0.0 ! ! D24 D(1,6,13,11) 116.2529 -DE/DX = 0.0 ! ! D25 D(7,6,13,11) -124.6956 -DE/DX = 0.0 ! ! D26 D(6,8,11,9) 116.2575 -DE/DX = 0.0 ! ! D27 D(6,8,11,12) -124.6944 -DE/DX = 0.0 ! ! D28 D(10,9,11,8) 67.101 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) -18.0941 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) -164.4706 -DE/DX = 0.0 ! ! D31 D(14,9,11,8) -92.574 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -177.769 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 35.8545 -DE/DX = 0.0 ! ! D34 D(10,9,14,5) -67.0857 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 18.1073 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 164.5051 -DE/DX = 0.0 ! ! D37 D(11,9,14,5) 92.5893 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) 177.7823 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) -35.8199 -DE/DX = 0.0 ! ! D40 D(9,11,13,6) -107.3674 -DE/DX = 0.0 ! ! D41 D(12,11,13,6) 104.5973 -DE/DX = 0.0 ! ! D42 D(5,14,16,3) -4.0589 -DE/DX = 0.0 ! ! D43 D(9,14,16,3) 107.3553 -DE/DX = 0.0 ! ! D44 D(15,14,16,3) -104.5847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013705 0.235443 0.008433 2 1 0 0.340914 1.251102 -0.003721 3 6 0 -0.026201 -0.440871 1.221896 4 1 0 0.027675 0.125159 2.135389 5 1 0 -0.598752 -1.345955 1.305344 6 6 0 -0.035341 -0.466521 -1.190283 7 1 0 0.011862 0.080161 -2.115857 8 1 0 -0.608935 -1.372849 -1.250209 9 6 0 1.770112 -2.024204 0.025838 10 1 0 1.415691 -3.039920 0.038458 11 6 0 1.782203 -1.348363 -1.187949 12 1 0 1.728194 -1.915033 -2.101039 13 1 0 2.355329 -0.443743 -1.272133 14 6 0 1.791882 -1.321793 1.224262 15 1 0 1.745482 -1.867963 2.150162 16 1 0 2.365191 -0.415245 1.283637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389262 2.121246 0.000000 4 H 2.130215 2.437552 1.075993 0.000000 5 H 2.127223 3.056359 1.074223 1.801544 0.000000 6 C 1.389296 2.121256 2.412333 3.378483 2.705363 7 H 2.130111 2.437313 3.378390 4.251513 3.756497 8 H 2.127224 3.056316 2.705451 3.756537 2.555715 9 C 2.878943 3.573669 2.676609 3.479375 2.776450 10 H 3.573805 4.423776 3.199161 4.042454 2.921044 11 C 2.676763 3.199520 3.146620 4.036609 3.447530 12 H 3.479747 4.043229 4.036453 5.000148 4.164370 13 H 2.777313 2.922197 3.448459 4.165673 4.022930 14 C 2.676448 3.198913 2.020261 2.456879 2.392131 15 H 3.479377 4.042350 2.457057 2.631276 2.545907 16 H 2.776452 2.920908 2.392326 2.545879 3.106711 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074259 1.801659 0.000000 9 C 2.676749 3.479461 2.777125 0.000000 10 H 3.199637 4.043107 2.922139 1.075849 0.000000 11 C 2.020178 2.456787 2.392074 1.389311 2.121266 12 H 2.457178 2.631885 2.545595 2.130090 2.437309 13 H 2.392179 2.545227 3.106539 2.127220 3.056256 14 C 3.146468 4.036129 3.448121 1.389271 2.121228 15 H 4.036576 4.999954 4.165446 2.130205 2.437527 16 H 3.447530 4.164149 4.022786 2.127187 3.056295 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074196 1.801410 0.000000 14 C 2.412377 3.378405 2.705630 0.000000 15 H 3.378508 4.251497 3.756650 1.075986 0.000000 16 H 2.705425 3.756483 2.555948 1.074262 1.801470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412434 0.001026 -0.277667 2 1 0 1.804039 0.001139 -1.279720 3 6 0 0.977933 -1.205356 0.257031 4 1 0 1.302353 -2.124850 -0.197990 5 1 0 0.823533 -1.276907 1.317689 6 6 0 0.976011 1.206976 0.256527 7 1 0 1.298875 2.126661 -0.199230 8 1 0 0.822058 1.278807 1.317267 9 6 0 -1.412449 -0.001245 0.277619 10 1 0 -1.804244 -0.001824 1.279592 11 6 0 -0.977949 1.205468 -0.256459 12 1 0 -1.302685 2.124567 0.199140 13 1 0 -0.824284 1.277757 -1.317147 14 6 0 -0.975838 -1.206908 -0.257003 15 1 0 -1.298979 -2.126929 0.197845 16 1 0 -0.821523 -1.278189 -1.317732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907386 4.0342269 2.4718549 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03224 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52888 -0.50792 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33717 -0.28102 Alpha virt. eigenvalues -- 0.14410 0.20684 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34112 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41868 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57353 0.88002 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98262 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12126 1.14699 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28948 1.29574 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48856 1.61264 1.62737 1.67693 Alpha virt. eigenvalues -- 1.77721 1.95856 2.00067 2.28242 2.30823 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303837 0.407689 0.438469 -0.044468 -0.049738 0.438399 2 H 0.407689 0.468752 -0.042382 -0.002376 0.002275 -0.042380 3 C 0.438469 -0.042382 5.373246 0.387643 0.397085 -0.112862 4 H -0.044468 -0.002376 0.387643 0.471702 -0.024063 0.003385 5 H -0.049738 0.002275 0.397085 -0.024063 0.474380 0.000556 6 C 0.438399 -0.042380 -0.112862 0.003385 0.000556 5.373227 7 H -0.044490 -0.002379 0.003387 -0.000062 -0.000042 0.387647 8 H -0.049742 0.002275 0.000555 -0.000042 0.001856 0.397085 9 C -0.052681 0.000010 -0.055838 0.001084 -0.006393 -0.055827 10 H 0.000010 0.000004 0.000215 -0.000016 0.000399 0.000219 11 C -0.055820 0.000219 -0.018446 0.000187 0.000461 0.093355 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010549 13 H -0.006384 0.000397 0.000460 -0.000011 -0.000005 -0.021014 14 C -0.055866 0.000214 0.093265 -0.010559 -0.021013 -0.018454 15 H 0.001084 -0.000016 -0.010552 -0.000293 -0.000562 0.000187 16 H -0.006396 0.000399 -0.021008 -0.000562 0.000960 0.000461 7 8 9 10 11 12 1 C -0.044490 -0.049742 -0.052681 0.000010 -0.055820 0.001084 2 H -0.002379 0.002275 0.000010 0.000004 0.000219 -0.000016 3 C 0.003387 0.000555 -0.055838 0.000215 -0.018446 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006393 0.000399 0.000461 -0.000011 6 C 0.387647 0.397085 -0.055827 0.000219 0.093355 -0.010549 7 H 0.471740 -0.024054 0.001084 -0.000016 -0.010567 -0.000292 8 H -0.024054 0.474386 -0.006385 0.000397 -0.021017 -0.000564 9 C 0.001084 -0.006385 5.303792 0.407689 0.438419 -0.044489 10 H -0.000016 0.000397 0.407689 0.468776 -0.042385 -0.002381 11 C -0.010567 -0.021017 0.438419 -0.042385 5.373226 0.387643 12 H -0.000292 -0.000564 -0.044489 -0.002381 0.387643 0.471790 13 H -0.000564 0.000959 -0.049734 0.002275 0.397078 -0.024084 14 C 0.000187 0.000461 0.438470 -0.042391 -0.112854 0.003387 15 H 0.000000 -0.000011 -0.044466 -0.002378 0.003385 -0.000062 16 H -0.000011 -0.000005 -0.049749 0.002276 0.000554 -0.000042 13 14 15 16 1 C -0.006384 -0.055866 0.001084 -0.006396 2 H 0.000397 0.000214 -0.000016 0.000399 3 C 0.000460 0.093265 -0.010552 -0.021008 4 H -0.000011 -0.010559 -0.000293 -0.000562 5 H -0.000005 -0.021013 -0.000562 0.000960 6 C -0.021014 -0.018454 0.000187 0.000461 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049734 0.438470 -0.044466 -0.049749 10 H 0.002275 -0.042391 -0.002378 0.002276 11 C 0.397078 -0.112854 0.003385 0.000554 12 H -0.024084 0.003387 -0.000062 -0.000042 13 H 0.474420 0.000552 -0.000042 0.001856 14 C 0.000552 5.373315 0.387640 0.397081 15 H -0.000042 0.387640 0.471735 -0.024078 16 H 0.001856 0.397081 -0.024078 0.474443 Mulliken charges: 1 1 C -0.224985 2 H 0.207316 3 C -0.433422 4 H 0.218453 5 H 0.223856 6 C -0.433435 7 H 0.218433 8 H 0.223847 9 C -0.224987 10 H 0.207308 11 C -0.433437 12 H 0.218399 13 H 0.223839 14 C -0.433436 15 H 0.218430 16 H 0.223822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017669 3 C 0.008887 6 C 0.008845 9 C -0.017679 11 C 0.008801 14 C 0.008816 Electronic spatial extent (au): = 569.8528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6421 ZZ= -36.8766 XY= -0.0077 XZ= -2.0246 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3228 ZZ= 2.0883 XY= -0.0077 XZ= -2.0246 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= -0.0066 ZZZ= 0.0000 XYY= -0.0014 XXY= -0.0007 XXZ= -0.0003 XZZ= 0.0002 YZZ= 0.0022 YYZ= -0.0021 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6048 YYYY= -308.2152 ZZZZ= -86.4973 XXXY= -0.0528 XXXZ= -13.2303 YYYX= -0.0175 YYYZ= -0.0130 ZZZX= -2.6523 ZZZY= -0.0034 XXYY= -111.4722 XXZZ= -73.4568 YYZZ= -68.8269 XXYZ= -0.0048 YYXZ= -4.0267 ZZXY= -0.0020 N-N= 2.317653250449D+02 E-N=-1.001871575525D+03 KE= 2.312269518661D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C6H10|RMT13|13-Oct-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,-0.0137053785,0.2354434861,0.0084332564|H,0.34091395 8,1.2511021284,-0.0037211819|C,-0.0262006446,-0.440871458,1.2218961505 |H,0.0276745219,0.1251588926,2.1353889375|H,-0.5987517528,-1.345954848 ,1.3053443063|C,-0.0353410408,-0.4665209264,-1.1902829676|H,0.01186225 37,0.0801611762,-2.1158567945|H,-0.6089353722,-1.3728491277,-1.2502085 172|C,1.7701120133,-2.0242037126,0.0258379785|H,1.4156912032,-3.039919 5709,0.0384580577|C,1.7822032604,-1.3483632923,-1.1879491357|H,1.72819 44098,-1.9150333288,-2.1010394064|H,2.3553289197,-0.4437430654,-1.2721 330137|C,1.7918822915,-1.3217934619,1.2242617764|H,1.7454821253,-1.867 9629661,2.1501622074|H,2.3651912123,-0.4152448051,1.2836367863||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=9.890e-009|RMSF=1.96 2e-005|Dipole=0.0000895,-0.0000296,0.0002294|Quadrupole=-3.1499679,0.6 795914,2.4703765,2.524226,-0.0058881,0.0093874|PG=C01 [X(C6H10)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 11:46:52 2015. 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0137053785,0.2354434861,0.0084332564 H,0,0.340913958,1.2511021284,-0.0037211819 C,0,-0.0262006446,-0.440871458,1.2218961505 H,0,0.0276745219,0.1251588926,2.1353889375 H,0,-0.5987517528,-1.345954848,1.3053443063 C,0,-0.0353410408,-0.4665209264,-1.1902829676 H,0,0.0118622537,0.0801611762,-2.1158567945 H,0,-0.6089353722,-1.3728491277,-1.2502085172 C,0,1.7701120133,-2.0242037126,0.0258379785 H,0,1.4156912032,-3.0399195709,0.0384580577 C,0,1.7822032604,-1.3483632923,-1.1879491357 H,0,1.7281944098,-1.9150333288,-2.1010394064 H,0,2.3553289197,-0.4437430654,-1.2721330137 C,0,1.7918822915,-1.3217934619,1.2242617764 H,0,1.7454821253,-1.8679629661,2.1501622074 H,0,2.3651912123,-0.4152448051,1.2836367863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,16) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3921 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.3922 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(8,13) 3.1065 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1908 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.189 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4993 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0127 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8692 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 90.4777 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8261 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 85.5496 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 122.6703 calculate D2E/DX2 analytically ! ! A10 A(3,5,14) 57.0573 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.9997 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.8637 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 90.5241 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8338 calculate D2E/DX2 analytically ! ! A15 A(7,6,13) 85.52 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 57.0557 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1891 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.1889 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.5012 calculate D2E/DX2 analytically ! ! A20 A(8,11,9) 90.5191 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 85.5464 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.9968 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8668 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.815 calculate D2E/DX2 analytically ! ! A25 A(6,13,11) 57.0503 calculate D2E/DX2 analytically ! ! A26 A(5,14,9) 90.4854 calculate D2E/DX2 analytically ! ! A27 A(5,14,15) 85.5614 calculate D2E/DX2 analytically ! ! A28 A(5,14,16) 122.6832 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 119.0116 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 118.8621 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.8163 calculate D2E/DX2 analytically ! ! A32 A(3,16,14) 57.0481 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0958 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5296 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) -67.0793 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7706 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7957 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) 92.5954 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.078 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4947 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 67.0896 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7531 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8302 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -92.5855 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 107.3404 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) -104.5682 calculate D2E/DX2 analytically ! ! D15 D(16,3,5,14) -4.058 calculate D2E/DX2 analytically ! ! D16 D(1,3,16,14) -116.307 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,14) 124.6256 calculate D2E/DX2 analytically ! ! D18 D(5,3,16,14) 9.0675 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,9) -116.309 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,15) 124.6257 calculate D2E/DX2 analytically ! ! D21 D(3,5,14,16) 9.0686 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) -107.3627 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,11) 104.5684 calculate D2E/DX2 analytically ! ! D24 D(1,6,13,11) 116.2529 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,11) -124.6956 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,9) 116.2575 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,12) -124.6944 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,8) 67.101 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) -18.0941 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) -164.4706 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,8) -92.574 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -177.769 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) 35.8545 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,5) -67.0857 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 18.1073 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 164.5051 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,5) 92.5893 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) 177.7823 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) -35.8199 calculate D2E/DX2 analytically ! ! D40 D(9,11,13,6) -107.3674 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,6) 104.5973 calculate D2E/DX2 analytically ! ! D42 D(5,14,16,3) -4.0589 calculate D2E/DX2 analytically ! ! D43 D(9,14,16,3) 107.3553 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,3) -104.5847 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013705 0.235443 0.008433 2 1 0 0.340914 1.251102 -0.003721 3 6 0 -0.026201 -0.440871 1.221896 4 1 0 0.027675 0.125159 2.135389 5 1 0 -0.598752 -1.345955 1.305344 6 6 0 -0.035341 -0.466521 -1.190283 7 1 0 0.011862 0.080161 -2.115857 8 1 0 -0.608935 -1.372849 -1.250209 9 6 0 1.770112 -2.024204 0.025838 10 1 0 1.415691 -3.039920 0.038458 11 6 0 1.782203 -1.348363 -1.187949 12 1 0 1.728194 -1.915033 -2.101039 13 1 0 2.355329 -0.443743 -1.272133 14 6 0 1.791882 -1.321793 1.224262 15 1 0 1.745482 -1.867963 2.150162 16 1 0 2.365191 -0.415245 1.283637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389262 2.121246 0.000000 4 H 2.130215 2.437552 1.075993 0.000000 5 H 2.127223 3.056359 1.074223 1.801544 0.000000 6 C 1.389296 2.121256 2.412333 3.378483 2.705363 7 H 2.130111 2.437313 3.378390 4.251513 3.756497 8 H 2.127224 3.056316 2.705451 3.756537 2.555715 9 C 2.878943 3.573669 2.676609 3.479375 2.776450 10 H 3.573805 4.423776 3.199161 4.042454 2.921044 11 C 2.676763 3.199520 3.146620 4.036609 3.447530 12 H 3.479747 4.043229 4.036453 5.000148 4.164370 13 H 2.777313 2.922197 3.448459 4.165673 4.022930 14 C 2.676448 3.198913 2.020261 2.456879 2.392131 15 H 3.479377 4.042350 2.457057 2.631276 2.545907 16 H 2.776452 2.920908 2.392326 2.545879 3.106711 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074259 1.801659 0.000000 9 C 2.676749 3.479461 2.777125 0.000000 10 H 3.199637 4.043107 2.922139 1.075849 0.000000 11 C 2.020178 2.456787 2.392074 1.389311 2.121266 12 H 2.457178 2.631885 2.545595 2.130090 2.437309 13 H 2.392179 2.545227 3.106539 2.127220 3.056256 14 C 3.146468 4.036129 3.448121 1.389271 2.121228 15 H 4.036576 4.999954 4.165446 2.130205 2.437527 16 H 3.447530 4.164149 4.022786 2.127187 3.056295 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074196 1.801410 0.000000 14 C 2.412377 3.378405 2.705630 0.000000 15 H 3.378508 4.251497 3.756650 1.075986 0.000000 16 H 2.705425 3.756483 2.555948 1.074262 1.801470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412434 0.001026 -0.277667 2 1 0 1.804039 0.001139 -1.279720 3 6 0 0.977933 -1.205356 0.257031 4 1 0 1.302353 -2.124850 -0.197990 5 1 0 0.823533 -1.276907 1.317689 6 6 0 0.976011 1.206976 0.256527 7 1 0 1.298875 2.126661 -0.199230 8 1 0 0.822058 1.278807 1.317267 9 6 0 -1.412449 -0.001245 0.277619 10 1 0 -1.804244 -0.001824 1.279592 11 6 0 -0.977949 1.205468 -0.256459 12 1 0 -1.302685 2.124567 0.199140 13 1 0 -0.824284 1.277757 -1.317147 14 6 0 -0.975838 -1.206908 -0.257003 15 1 0 -1.298979 -2.126929 0.197845 16 1 0 -0.821523 -1.278189 -1.317732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907386 4.0342269 2.4718549 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 231.7653250449 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optfreq2.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) = -231.619322413 A.U. after 1 cycles NFock= 1 Conv=0.19D-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= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.70D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.37D-10 5.52D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-11 1.58D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.11D-12 4.59D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.88D-14 8.07D-08. InvSVY: IOpt=1 It= 1 EMax= 9.54D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.91D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03224 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52888 -0.50792 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33717 -0.28102 Alpha virt. eigenvalues -- 0.14410 0.20684 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34112 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41868 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57353 0.88002 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98262 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12126 1.14699 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28948 1.29574 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48856 1.61264 1.62737 1.67693 Alpha virt. eigenvalues -- 1.77721 1.95856 2.00067 2.28242 2.30823 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303837 0.407689 0.438469 -0.044468 -0.049738 0.438398 2 H 0.407689 0.468751 -0.042382 -0.002376 0.002275 -0.042380 3 C 0.438469 -0.042382 5.373246 0.387643 0.397085 -0.112862 4 H -0.044468 -0.002376 0.387643 0.471702 -0.024063 0.003385 5 H -0.049738 0.002275 0.397085 -0.024063 0.474380 0.000556 6 C 0.438398 -0.042380 -0.112862 0.003385 0.000556 5.373227 7 H -0.044490 -0.002379 0.003387 -0.000062 -0.000042 0.387647 8 H -0.049742 0.002275 0.000555 -0.000042 0.001856 0.397085 9 C -0.052681 0.000010 -0.055838 0.001084 -0.006393 -0.055827 10 H 0.000010 0.000004 0.000215 -0.000016 0.000399 0.000219 11 C -0.055820 0.000219 -0.018446 0.000187 0.000461 0.093355 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010549 13 H -0.006384 0.000397 0.000460 -0.000011 -0.000005 -0.021014 14 C -0.055866 0.000214 0.093265 -0.010559 -0.021013 -0.018454 15 H 0.001084 -0.000016 -0.010552 -0.000293 -0.000562 0.000187 16 H -0.006396 0.000399 -0.021008 -0.000562 0.000960 0.000461 7 8 9 10 11 12 1 C -0.044490 -0.049742 -0.052681 0.000010 -0.055820 0.001084 2 H -0.002379 0.002275 0.000010 0.000004 0.000219 -0.000016 3 C 0.003387 0.000555 -0.055838 0.000215 -0.018446 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006393 0.000399 0.000461 -0.000011 6 C 0.387647 0.397085 -0.055827 0.000219 0.093355 -0.010549 7 H 0.471740 -0.024054 0.001084 -0.000016 -0.010567 -0.000292 8 H -0.024054 0.474386 -0.006385 0.000397 -0.021017 -0.000564 9 C 0.001084 -0.006385 5.303793 0.407689 0.438419 -0.044489 10 H -0.000016 0.000397 0.407689 0.468776 -0.042385 -0.002381 11 C -0.010567 -0.021017 0.438419 -0.042385 5.373226 0.387643 12 H -0.000292 -0.000564 -0.044489 -0.002381 0.387643 0.471790 13 H -0.000564 0.000959 -0.049734 0.002275 0.397078 -0.024084 14 C 0.000187 0.000461 0.438470 -0.042391 -0.112854 0.003387 15 H 0.000000 -0.000011 -0.044466 -0.002378 0.003385 -0.000062 16 H -0.000011 -0.000005 -0.049749 0.002276 0.000554 -0.000042 13 14 15 16 1 C -0.006384 -0.055866 0.001084 -0.006396 2 H 0.000397 0.000214 -0.000016 0.000399 3 C 0.000460 0.093265 -0.010552 -0.021008 4 H -0.000011 -0.010559 -0.000293 -0.000562 5 H -0.000005 -0.021013 -0.000562 0.000960 6 C -0.021014 -0.018454 0.000187 0.000461 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049734 0.438470 -0.044466 -0.049749 10 H 0.002275 -0.042391 -0.002378 0.002276 11 C 0.397078 -0.112854 0.003385 0.000554 12 H -0.024084 0.003387 -0.000062 -0.000042 13 H 0.474420 0.000552 -0.000042 0.001856 14 C 0.000552 5.373315 0.387640 0.397081 15 H -0.000042 0.387640 0.471735 -0.024078 16 H 0.001856 0.397081 -0.024078 0.474443 Mulliken charges: 1 1 C -0.224985 2 H 0.207316 3 C -0.433422 4 H 0.218453 5 H 0.223856 6 C -0.433435 7 H 0.218433 8 H 0.223847 9 C -0.224987 10 H 0.207308 11 C -0.433437 12 H 0.218399 13 H 0.223839 14 C -0.433436 15 H 0.218430 16 H 0.223822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017669 3 C 0.008887 6 C 0.008845 9 C -0.017679 11 C 0.008801 14 C 0.008816 APT charges: 1 1 C -0.212594 2 H 0.027459 3 C 0.084254 4 H 0.018094 5 H -0.009708 6 C 0.084224 7 H 0.018047 8 H -0.009709 9 C -0.212561 10 H 0.027439 11 C 0.084283 12 H 0.017997 13 H -0.009748 14 C 0.084214 15 H 0.018068 16 H -0.009759 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185135 3 C 0.092640 6 C 0.092562 9 C -0.185122 11 C 0.092532 14 C 0.092524 Electronic spatial extent (au): = 569.8528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0006 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6421 ZZ= -36.8766 XY= -0.0077 XZ= -2.0246 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3228 ZZ= 2.0883 XY= -0.0077 XZ= -2.0246 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= -0.0066 ZZZ= 0.0000 XYY= -0.0014 XXY= -0.0007 XXZ= -0.0003 XZZ= 0.0002 YZZ= 0.0022 YYZ= -0.0021 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6048 YYYY= -308.2152 ZZZZ= -86.4973 XXXY= -0.0528 XXXZ= -13.2303 YYYX= -0.0175 YYYZ= -0.0130 ZZZX= -2.6523 ZZZY= -0.0034 XXYY= -111.4722 XXZZ= -73.4568 YYZZ= -68.8269 XXYZ= -0.0048 YYXZ= -4.0267 ZZXY= -0.0020 N-N= 2.317653250449D+02 E-N=-1.001871576605D+03 KE= 2.312269522080D+02 Exact polarizability: 64.161 -0.008 70.933 -5.807 -0.005 49.764 Approx polarizability: 63.873 -0.006 69.183 -7.401 -0.007 45.878 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 --- -817.9291 -3.5300 -1.6496 -1.0545 -0.0008 -0.0004 Low frequencies --- -0.0004 209.5440 396.1147 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0546284 2.5585842 0.4527563 Diagonal vibrational hyperpolarizability: 0.0090467 0.0284302 0.0052163 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 -- -817.9291 209.5440 396.1147 Red. masses -- 9.8864 2.2188 6.7662 Frc consts -- 3.8969 0.0574 0.6255 IR Inten -- 5.8747 1.5761 0.0000 Raman Activ -- 0.0000 0.0000 16.8861 Depolar (P) -- 0.3490 0.2596 0.3850 Depolar (U) -- 0.5174 0.4122 0.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2508 422.0141 497.0741 Red. masses -- 4.3760 1.9981 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0002 6.3589 0.0000 Raman Activ -- 17.2067 0.0006 3.8774 Depolar (P) -- 0.7500 0.7492 0.5419 Depolar (U) -- 0.8571 0.8566 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1007 574.8462 876.2085 Red. masses -- 1.5774 2.6372 1.5988 Frc consts -- 0.2592 0.5134 0.7232 IR Inten -- 1.2930 0.0000 168.8746 Raman Activ -- 0.0000 36.2364 0.1798 Depolar (P) -- 0.6936 0.7495 0.7215 Depolar (U) -- 0.8191 0.8568 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.13 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.27 0.00 -0.15 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.00 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.31 -0.03 -0.09 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.12 -0.02 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.00 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.31 0.03 -0.09 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.12 0.02 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.39 0.00 -0.20 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.40 -0.03 -0.14 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.16 -0.04 0.04 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.40 0.02 -0.14 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.16 0.04 0.04 10 11 12 A A A Frequencies -- 876.7048 905.2966 909.6787 Red. masses -- 1.3947 1.1816 1.1448 Frc consts -- 0.6316 0.5706 0.5582 IR Inten -- 3.1778 30.2256 0.0003 Raman Activ -- 9.5692 0.0001 0.7409 Depolar (P) -- 0.7220 0.6509 0.7500 Depolar (U) -- 0.8386 0.7885 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.45 0.00 0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.35 -0.01 0.17 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 5 1 -0.15 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.35 0.01 0.17 0.42 -0.02 0.17 0.21 0.11 0.26 8 1 -0.15 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.09 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.37 0.00 -0.14 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.26 0.02 -0.14 -0.42 -0.02 -0.17 0.20 -0.11 0.25 13 1 0.12 -0.05 0.03 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 14 6 0.00 -0.03 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 -0.26 -0.02 -0.14 0.42 -0.02 0.17 -0.21 -0.11 -0.26 16 1 0.12 0.05 0.03 0.18 -0.03 0.05 0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1981 1087.1226 1097.1091 Red. masses -- 1.2973 1.9472 1.2733 Frc consts -- 0.7940 1.3559 0.9030 IR Inten -- 3.4726 0.0004 38.3548 Raman Activ -- 0.0000 36.5054 0.0005 Depolar (P) -- 0.2442 0.1282 0.1359 Depolar (U) -- 0.3925 0.2272 0.2393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 5 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.24 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.25 0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4844 1135.3343 1137.4145 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7605 1.2931 0.7822 IR Inten -- 0.0005 4.3063 2.7786 Raman Activ -- 3.5613 0.0000 0.0000 Depolar (P) -- 0.7500 0.7021 0.6988 Depolar (U) -- 0.8571 0.8250 0.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 0.23 0.12 -0.05 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9688 1222.0326 1247.4273 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0011 12.6459 7.7081 Depolar (P) -- 0.6655 0.0866 0.7500 Depolar (U) -- 0.7991 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.07 0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.07 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 16 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.2154 1367.8507 1391.5685 Red. masses -- 1.3422 1.4595 1.8717 Frc consts -- 1.2699 1.6089 2.1354 IR Inten -- 6.1980 2.9447 0.0000 Raman Activ -- 0.0000 0.0000 23.8935 Depolar (P) -- 0.4241 0.6084 0.2110 Depolar (U) -- 0.5956 0.7565 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8825 1414.4397 1575.2031 Red. masses -- 1.3656 1.9618 1.4005 Frc consts -- 1.6039 2.3125 2.0474 IR Inten -- 0.0000 1.1723 4.9073 Raman Activ -- 26.1065 0.0010 0.0000 Depolar (P) -- 0.7500 0.7475 0.4079 Depolar (U) -- 0.8571 0.8555 0.5794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9354 1677.6779 1679.4063 Red. masses -- 1.2440 1.4322 1.2231 Frc consts -- 1.8903 2.3751 2.0324 IR Inten -- 0.0000 0.1983 11.5302 Raman Activ -- 18.2967 0.0013 0.0080 Depolar (P) -- 0.7500 0.7500 0.7451 Depolar (U) -- 0.8571 0.8571 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.33 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.08 0.33 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.33 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.31 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.04 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.31 16 1 -0.08 -0.26 0.01 0.11 0.34 -0.03 -0.07 -0.32 0.04 31 32 33 A A A Frequencies -- 1680.6538 1731.9344 3299.1849 Red. masses -- 1.2185 2.5165 1.0604 Frc consts -- 2.0278 4.4475 6.8007 IR Inten -- 0.0049 0.0000 18.9928 Raman Activ -- 18.7462 3.3127 0.0537 Depolar (P) -- 0.7470 0.7500 0.5324 Depolar (U) -- 0.8552 0.8571 0.6948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 4 1 -0.05 -0.15 0.32 -0.03 -0.02 0.22 0.11 -0.31 -0.16 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.24 6 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 0.11 0.34 -0.17 8 1 0.07 0.31 -0.04 -0.04 -0.32 0.06 -0.05 0.01 0.27 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 13 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 14 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.34 -0.03 0.02 0.22 0.11 0.31 -0.16 16 1 -0.08 -0.33 0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 34 35 36 A A A Frequencies -- 3299.6784 3303.9845 3306.0497 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8396 6.8074 IR Inten -- 0.0180 0.0020 42.1568 Raman Activ -- 48.7482 148.8124 0.0059 Depolar (P) -- 0.7488 0.2696 0.4811 Depolar (U) -- 0.8564 0.4247 0.6496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.11 -0.33 -0.17 0.10 -0.30 -0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 0.11 0.30 -0.16 8 1 0.05 -0.01 -0.32 -0.04 0.01 0.22 -0.05 0.01 0.33 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 -0.01 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 -0.10 0.30 0.16 -0.11 0.30 0.16 -0.11 0.32 0.17 13 1 0.05 0.01 -0.30 0.04 0.01 -0.24 0.06 0.02 -0.34 14 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.11 0.33 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 16 1 -0.06 0.01 0.33 0.04 -0.01 -0.23 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8678 3319.4567 3372.5286 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4694 IR Inten -- 26.5865 0.0053 6.2280 Raman Activ -- 0.0593 320.2334 0.0030 Depolar (P) -- 0.1528 0.1412 0.4667 Depolar (U) -- 0.2651 0.2474 0.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 0.10 -0.28 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 0.06 0.03 -0.35 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.1161 3378.5649 3383.0412 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4933 7.4897 7.4997 IR Inten -- 0.0002 0.0030 43.2841 Raman Activ -- 121.9599 95.9692 0.0081 Depolar (P) -- 0.6506 0.7374 0.7307 Depolar (U) -- 0.7883 0.8489 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 -0.02 0.00 0.05 -0.06 0.00 0.16 3 6 -0.01 0.01 0.03 0.02 -0.03 -0.05 0.01 -0.02 -0.04 4 1 0.06 -0.19 -0.09 -0.12 0.35 0.17 -0.09 0.27 0.13 5 1 0.04 0.02 -0.22 -0.07 -0.03 0.46 -0.06 -0.03 0.36 6 6 -0.02 -0.03 0.05 -0.01 -0.01 0.03 0.01 0.02 -0.04 7 1 0.12 0.36 -0.17 0.06 0.18 -0.08 -0.09 -0.27 0.13 8 1 0.07 -0.03 -0.45 0.03 -0.02 -0.25 -0.06 0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.02 0.00 -0.05 -0.06 0.00 0.16 11 6 0.01 -0.01 -0.03 -0.02 0.03 0.05 0.01 -0.02 -0.04 12 1 -0.06 0.18 0.09 0.12 -0.35 -0.17 -0.09 0.27 0.13 13 1 -0.04 -0.02 0.22 0.07 0.03 -0.46 -0.06 -0.03 0.37 14 6 0.02 0.03 -0.05 0.01 0.01 -0.03 0.01 0.02 -0.04 15 1 -0.12 -0.36 0.17 -0.06 -0.18 0.09 -0.09 -0.27 0.13 16 1 -0.07 0.03 0.44 -0.04 0.02 0.25 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12654 447.35738 730.11617 X 0.99990 -0.00052 -0.01382 Y 0.00052 1.00000 -0.00001 Z 0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19361 0.11863 Rotational constants (GHZ): 4.59074 4.03423 2.47185 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.1 (Joules/Mol) 95.77297 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.92 603.21 607.18 715.18 (Kelvin) 759.82 827.07 1260.67 1261.38 1302.52 1308.82 1466.40 1564.13 1578.49 1593.42 1633.49 1636.48 1676.13 1758.23 1794.77 1823.24 1968.03 2002.15 2031.38 2035.06 2266.36 2310.58 2413.80 2416.29 2418.08 2491.86 4746.79 4747.50 4753.69 4756.66 4772.23 4775.95 4852.31 4860.35 4861.00 4867.44 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812211D-57 -57.090331 -131.455345 Total V=0 0.129317D+14 13.111657 30.190707 Vib (Bot) 0.216639D-69 -69.664264 -160.407896 Vib (Bot) 1 0.948023D+00 -0.023181 -0.053376 Vib (Bot) 2 0.451237D+00 -0.345595 -0.795761 Vib (Bot) 3 0.419057D+00 -0.377727 -0.869749 Vib (Bot) 4 0.415433D+00 -0.381498 -0.878433 Vib (Bot) 5 0.331499D+00 -0.479518 -1.104131 Vib (Bot) 6 0.303373D+00 -0.518022 -1.192791 Vib (Bot) 7 0.266450D+00 -0.574384 -1.322568 Vib (V=0) 0.344925D+01 0.537724 1.238155 Vib (V=0) 1 0.157180D+01 0.196396 0.452219 Vib (V=0) 2 0.117351D+01 0.069487 0.159999 Vib (V=0) 3 0.115239D+01 0.061598 0.141835 Vib (V=0) 4 0.115007D+01 0.060723 0.139819 Vib (V=0) 5 0.109991D+01 0.041357 0.095228 Vib (V=0) 6 0.108484D+01 0.035365 0.081431 Vib (V=0) 7 0.106656D+01 0.027987 0.064443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128273D+06 5.108136 11.761918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017106 0.000018072 0.000007542 2 1 -0.000009498 0.000000645 0.000004416 3 6 0.000009267 0.000022694 -0.000021508 4 1 -0.000010002 -0.000000581 -0.000004366 5 1 -0.000013855 -0.000004319 0.000017209 6 6 0.000013092 -0.000013156 0.000010811 7 1 -0.000026739 -0.000020582 -0.000003214 8 1 0.000004499 0.000015286 -0.000027902 9 6 -0.000033180 -0.000014450 0.000013175 10 1 0.000002160 -0.000004975 -0.000000351 11 6 0.000022657 -0.000039177 0.000028638 12 1 -0.000016238 0.000009933 -0.000008101 13 1 0.000003413 0.000044506 -0.000005410 14 6 0.000070553 -0.000006580 -0.000025655 15 1 -0.000011446 -0.000007272 0.000001200 16 1 -0.000021787 -0.000000043 0.000013517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070553 RMS 0.000019617 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037373 RMS 0.000009575 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 --- -0.08528 0.00695 0.01375 0.01395 0.01616 Eigenvalues --- 0.01764 0.02008 0.02313 0.02389 0.02792 Eigenvalues --- 0.03001 0.03402 0.03818 0.04081 0.04357 Eigenvalues --- 0.05527 0.06535 0.07965 0.08466 0.09537 Eigenvalues --- 0.10216 0.10534 0.11112 0.11290 0.13923 Eigenvalues --- 0.14622 0.14836 0.21616 0.29839 0.31268 Eigenvalues --- 0.32977 0.37396 0.38588 0.39003 0.39253 Eigenvalues --- 0.39321 0.39453 0.39504 0.41482 0.44317 Eigenvalues --- 0.51360 0.54486 Eigenvectors required to have negative eigenvalues: R10 R11 R6 R7 A25 1 0.23372 0.23370 -0.22330 -0.22329 0.19470 A16 D40 D22 A28 A9 1 0.19469 0.17785 0.17781 0.16948 0.16946 Angle between quadratic step and forces= 61.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037363 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 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 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R3 2.62539 0.00001 0.00000 -0.00005 -0.00005 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R6 4.52084 0.00000 0.00000 -0.00014 -0.00014 4.52070 R7 4.52047 0.00001 0.00000 0.00023 0.00023 4.52070 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R10 4.52056 0.00000 0.00000 0.00014 0.00014 4.52070 R11 4.52037 0.00000 0.00000 0.00033 0.00033 4.52070 R12 5.87051 0.00000 0.00000 0.00011 0.00011 5.87061 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62542 0.00001 0.00000 -0.00008 -0.00008 2.62534 R15 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R17 2.02994 0.00004 0.00000 0.00008 0.00008 2.03002 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R19 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A3 2.10311 -0.00001 0.00000 0.00003 0.00003 2.10314 A4 2.07716 0.00000 0.00000 -0.00009 -0.00009 2.07708 A5 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A6 1.57913 0.00001 0.00000 0.00040 0.00040 1.57954 A7 1.98664 0.00000 0.00000 -0.00013 -0.00013 1.98651 A8 1.49312 0.00001 0.00000 -0.00015 -0.00015 1.49297 A9 2.14100 -0.00001 0.00000 -0.00008 -0.00008 2.14092 A10 0.99584 0.00001 0.00000 0.00006 0.00006 0.99590 A11 2.07694 0.00001 0.00000 0.00014 0.00014 2.07707 A12 2.07456 0.00002 0.00000 0.00018 0.00018 2.07474 A13 1.57994 -0.00001 0.00000 -0.00041 -0.00041 1.57954 A14 1.98678 -0.00003 0.00000 -0.00026 -0.00026 1.98651 A15 1.49261 0.00001 0.00000 0.00037 0.00037 1.49297 A16 0.99581 0.00001 0.00000 0.00009 0.00009 0.99590 A17 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A18 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A19 2.10314 -0.00002 0.00000 0.00000 0.00000 2.10314 A20 1.57986 0.00001 0.00000 -0.00032 -0.00032 1.57954 A21 1.49307 -0.00001 0.00000 -0.00009 -0.00009 1.49297 A22 2.07689 0.00000 0.00000 0.00019 0.00019 2.07707 A23 2.07462 0.00002 0.00000 0.00013 0.00013 2.07474 A24 1.98645 -0.00001 0.00000 0.00006 0.00006 1.98651 A25 0.99572 0.00001 0.00000 0.00018 0.00018 0.99590 A26 1.57927 0.00000 0.00000 0.00027 0.00027 1.57954 A27 1.49333 0.00000 0.00000 -0.00035 -0.00035 1.49297 A28 2.14123 -0.00001 0.00000 -0.00031 -0.00031 2.14092 A29 2.07714 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A30 2.07454 0.00001 0.00000 0.00021 0.00021 2.07474 A31 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A32 0.99568 0.00002 0.00000 0.00022 0.00022 0.99590 D1 0.31583 0.00000 0.00000 -0.00027 -0.00027 0.31556 D2 2.87158 -0.00001 0.00000 -0.00055 -0.00055 2.87103 D3 -1.17075 -0.00001 0.00000 -0.00033 -0.00033 -1.17108 D4 3.10268 0.00001 0.00000 0.00000 0.00000 3.10268 D5 -0.62475 0.00000 0.00000 -0.00028 -0.00028 -0.62503 D6 1.61609 -0.00001 0.00000 -0.00006 -0.00006 1.61604 D7 -0.31552 -0.00001 0.00000 -0.00004 -0.00004 -0.31556 D8 -2.87097 0.00001 0.00000 -0.00006 -0.00006 -2.87103 D9 1.17093 0.00000 0.00000 0.00015 0.00015 1.17108 D10 -3.10238 -0.00001 0.00000 -0.00031 -0.00031 -3.10268 D11 0.62535 0.00000 0.00000 -0.00032 -0.00032 0.62503 D12 -1.61592 -0.00001 0.00000 -0.00012 -0.00012 -1.61604 D13 1.87344 0.00000 0.00000 0.00018 0.00018 1.87362 D14 -1.82506 0.00000 0.00000 -0.00008 -0.00008 -1.82514 D15 -0.07083 0.00000 0.00000 -0.00041 -0.00041 -0.07124 D16 -2.02994 0.00000 0.00000 0.00053 0.00053 -2.02941 D17 2.17513 0.00000 0.00000 0.00065 0.00065 2.17578 D18 0.15826 0.00001 0.00000 0.00092 0.00092 0.15918 D19 -2.02998 0.00000 0.00000 0.00057 0.00057 -2.02941 D20 2.17513 0.00001 0.00000 0.00065 0.00065 2.17578 D21 0.15828 0.00001 0.00000 0.00090 0.00090 0.15918 D22 -1.87383 0.00000 0.00000 0.00021 0.00021 -1.87362 D23 1.82506 0.00000 0.00000 0.00007 0.00007 1.82514 D24 2.02900 0.00000 0.00000 0.00041 0.00041 2.02941 D25 -2.17635 0.00001 0.00000 0.00057 0.00057 -2.17578 D26 2.02908 0.00000 0.00000 0.00033 0.00033 2.02941 D27 -2.17633 0.00000 0.00000 0.00055 0.00055 -2.17578 D28 1.17113 0.00000 0.00000 -0.00005 -0.00005 1.17108 D29 -0.31580 0.00000 0.00000 0.00024 0.00024 -0.31556 D30 -2.87055 -0.00001 0.00000 -0.00048 -0.00048 -2.87103 D31 -1.61572 -0.00001 0.00000 -0.00032 -0.00032 -1.61604 D32 -3.10266 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D33 0.62578 -0.00002 0.00000 -0.00075 -0.00075 0.62503 D34 -1.17087 -0.00001 0.00000 -0.00021 -0.00021 -1.17108 D35 0.31603 -0.00001 0.00000 -0.00047 -0.00047 0.31556 D36 2.87116 0.00000 0.00000 -0.00012 -0.00012 2.87103 D37 1.61599 -0.00001 0.00000 0.00005 0.00005 1.61604 D38 3.10289 -0.00001 0.00000 -0.00020 -0.00020 3.10268 D39 -0.62518 0.00001 0.00000 0.00014 0.00014 -0.62503 D40 -1.87391 -0.00001 0.00000 0.00029 0.00029 -1.87362 D41 1.82557 -0.00002 0.00000 -0.00043 -0.00043 1.82514 D42 -0.07084 0.00000 0.00000 -0.00040 -0.00040 -0.07124 D43 1.87370 -0.00001 0.00000 -0.00008 -0.00008 1.87362 D44 -1.82535 0.00000 0.00000 0.00021 0.00021 -1.82514 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-6.416792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3921 -DE/DX = 0.0 ! ! R12 R(8,13) 3.1065 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.189 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4993 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0127 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8692 -DE/DX = 0.0 ! ! A6 A(1,3,16) 90.4777 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8261 -DE/DX = 0.0 ! ! A8 A(4,3,16) 85.5496 -DE/DX = 0.0 ! ! A9 A(5,3,16) 122.6703 -DE/DX = 0.0 ! ! A10 A(3,5,14) 57.0573 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.9997 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8637 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.5241 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8338 -DE/DX = 0.0 ! ! A15 A(7,6,13) 85.52 -DE/DX = 0.0 ! ! A16 A(6,8,11) 57.0557 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1891 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1889 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5012 -DE/DX = 0.0 ! ! A20 A(8,11,9) 90.5191 -DE/DX = 0.0 ! ! A21 A(8,11,12) 85.5464 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9968 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8668 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.815 -DE/DX = 0.0 ! ! A25 A(6,13,11) 57.0503 -DE/DX = 0.0 ! ! A26 A(5,14,9) 90.4854 -DE/DX = 0.0 ! ! A27 A(5,14,15) 85.5614 -DE/DX = 0.0 ! ! A28 A(5,14,16) 122.6832 -DE/DX = 0.0 ! ! A29 A(9,14,15) 119.0116 -DE/DX = 0.0 ! ! A30 A(9,14,16) 118.8621 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! A32 A(3,16,14) 57.0481 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0958 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5296 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) -67.0793 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7706 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7957 -DE/DX = 0.0 ! ! D6 D(6,1,3,16) 92.5954 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.078 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4947 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 67.0896 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7531 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8302 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) -92.5855 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 107.3404 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) -104.5682 -DE/DX = 0.0 ! ! D15 D(16,3,5,14) -4.058 -DE/DX = 0.0 ! ! D16 D(1,3,16,14) -116.307 -DE/DX = 0.0 ! ! D17 D(4,3,16,14) 124.6256 -DE/DX = 0.0 ! ! D18 D(5,3,16,14) 9.0675 -DE/DX = 0.0 ! ! D19 D(3,5,14,9) -116.309 -DE/DX = 0.0 ! ! D20 D(3,5,14,15) 124.6257 -DE/DX = 0.0 ! ! D21 D(3,5,14,16) 9.0686 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) -107.3627 -DE/DX = 0.0 ! ! D23 D(7,6,8,11) 104.5684 -DE/DX = 0.0 ! ! D24 D(1,6,13,11) 116.2529 -DE/DX = 0.0 ! ! D25 D(7,6,13,11) -124.6956 -DE/DX = 0.0 ! ! D26 D(6,8,11,9) 116.2575 -DE/DX = 0.0 ! ! D27 D(6,8,11,12) -124.6944 -DE/DX = 0.0 ! ! D28 D(10,9,11,8) 67.101 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) -18.0941 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) -164.4706 -DE/DX = 0.0 ! ! D31 D(14,9,11,8) -92.574 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -177.769 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 35.8545 -DE/DX = 0.0 ! ! D34 D(10,9,14,5) -67.0857 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) 18.1073 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) 164.5051 -DE/DX = 0.0 ! ! D37 D(11,9,14,5) 92.5893 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) 177.7823 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) -35.8199 -DE/DX = 0.0 ! ! D40 D(9,11,13,6) -107.3674 -DE/DX = 0.0 ! ! D41 D(12,11,13,6) 104.5973 -DE/DX = 0.0 ! ! D42 D(5,14,16,3) -4.0589 -DE/DX = 0.0 ! ! D43 D(9,14,16,3) 107.3553 -DE/DX = 0.0 ! ! D44 D(15,14,16,3) -104.5847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RHF|3-21G|C6H10|RMT13|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.0137053785,0.2354434861,0.0084332564|H,0.34 0913958,1.2511021284,-0.0037211819|C,-0.0262006446,-0.440871458,1.2218 961505|H,0.0276745219,0.1251588926,2.1353889375|H,-0.5987517528,-1.345 954848,1.3053443063|C,-0.0353410408,-0.4665209264,-1.1902829676|H,0.01 18622537,0.0801611762,-2.1158567945|H,-0.6089353722,-1.3728491277,-1.2 502085172|C,1.7701120133,-2.0242037126,0.0258379785|H,1.4156912032,-3. 0399195709,0.0384580577|C,1.7822032604,-1.3483632923,-1.1879491357|H,1 .7281944098,-1.9150333288,-2.1010394064|H,2.3553289197,-0.4437430654,- 1.2721330137|C,1.7918822915,-1.3217934619,1.2242617764|H,1.7454821253, 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32,-0.00001721,-0.00001309,0.00001316,-0.00001081,0.00002674,0.0000205 8,0.00000321,-0.00000450,-0.00001529,0.00002790,0.00003318,0.00001445, -0.00001317,-0.00000216,0.00000498,0.00000035,-0.00002266,0.00003918,- 0.00002864,0.00001624,-0.00000993,0.00000810,-0.00000341,-0.00004451,0 .00000541,-0.00007055,0.00000658,0.00002566,0.00001145,0.00000727,-0.0 0000120,0.00002179,0.00000004,-0.00001352|||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 11:47:02 2015.