Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4780. 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 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00463 -0.73263 1.45727 C -0.00463 -1.54416 2.52339 H -0.00462 0.34705 1.57272 H -0.00464 -1.1082 0.43698 H -0.00462 -1.08624 3.51215 C -0.00464 -3.0156 2.52339 C -0.00464 -3.82713 1.45727 H -0.00464 -3.47352 3.51215 H -0.00464 -4.90681 1.57272 H -0.00463 -3.45156 0.43698 C 1.58474 -2.86029 0.42167 C 1.54433 -1.53628 0.4801 H 1.6813 -3.49122 1.31543 H 1.52434 -3.41485 -0.52437 H 1.44776 -0.90535 -0.41365 H 1.60473 -0.98171 1.42613 Add virtual bond connecting atoms C11 and H10 Dist= 3.20D+00. Add virtual bond connecting atoms C12 and H4 Dist= 3.04D+00. Add virtual bond connecting atoms H13 and C7 Dist= 3.26D+00. Add virtual bond connecting atoms H15 and H4 Dist= 3.20D+00. Add virtual bond connecting atoms H16 and C1 Dist= 3.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.6288 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4714 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.6076 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.6953 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3398 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0858 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.7249 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.6959 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1749 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.5129 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 85.5602 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 116.3123 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 98.8634 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 85.9425 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 117.8715 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 127.2785 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 114.85 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 93.8308 calculate D2E/DX2 analytically ! ! A11 A(1,4,15) 115.4375 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 127.2785 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 114.85 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.8715 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 121.1749 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 122.5129 calculate D2E/DX2 analytically ! ! A17 A(6,7,13) 86.9894 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 116.3123 calculate D2E/DX2 analytically ! ! A19 A(9,7,13) 101.6766 calculate D2E/DX2 analytically ! ! A20 A(10,7,13) 81.6948 calculate D2E/DX2 analytically ! ! A21 A(7,10,11) 97.4069 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 108.6145 calculate D2E/DX2 analytically ! ! A23 A(10,11,13) 82.8051 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 77.3016 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 122.7159 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A28 A(4,12,11) 107.1025 calculate D2E/DX2 analytically ! ! A29 A(4,12,16) 86.6539 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 122.7159 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! A33 A(7,13,11) 95.3284 calculate D2E/DX2 analytically ! ! A34 A(1,16,12) 92.2548 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,5) 97.6806 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,6) -82.3193 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,12) -74.9458 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,15) -108.4377 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,12) 105.0542 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 71.5622 calculate D2E/DX2 analytically ! ! D11 D(16,1,4,12) 7.1658 calculate D2E/DX2 analytically ! ! D12 D(16,1,4,15) -26.3261 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,12) 112.5856 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,12) -126.5254 calculate D2E/DX2 analytically ! ! D15 D(4,1,16,12) -10.5053 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 0.0004 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) -179.9996 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) 0.0005 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,11) 112.6107 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) -10.6527 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,9) -179.9999 calculate D2E/DX2 analytically ! ! D23 D(2,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(2,6,7,13) 78.1674 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,13) -101.8326 calculate D2E/DX2 analytically ! ! D28 D(6,7,10,11) 70.9249 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,11) -109.0752 calculate D2E/DX2 analytically ! ! D30 D(13,7,10,11) -10.1011 calculate D2E/DX2 analytically ! ! D31 D(6,7,13,11) -107.83 calculate D2E/DX2 analytically ! ! D32 D(9,7,13,11) 130.9415 calculate D2E/DX2 analytically ! ! D33 D(10,7,13,11) 15.6478 calculate D2E/DX2 analytically ! ! D34 D(7,10,11,12) -106.216 calculate D2E/DX2 analytically ! ! D35 D(7,10,11,13) 15.946 calculate D2E/DX2 analytically ! ! D36 D(7,10,11,14) 133.2037 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,4) -3.7851 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,15) -86.5999 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,16) 93.4006 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,4) -97.1841 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,15) -179.9988 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,16) 0.0016 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,4) 82.8146 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,16) -179.9998 calculate D2E/DX2 analytically ! ! D46 D(10,11,13,7) -9.9311 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,7) 97.6047 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,7) -82.3941 calculate D2E/DX2 analytically ! ! D49 D(4,12,16,1) 7.0773 calculate D2E/DX2 analytically ! ! D50 D(11,12,16,1) -101.1373 calculate D2E/DX2 analytically ! ! D51 D(15,12,16,1) 78.8631 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 -0.004630 -0.732629 1.457270 2 6 0 -0.004630 -1.544161 2.523386 3 1 0 -0.004624 0.347054 1.572725 4 1 0 -0.004635 -1.108196 0.436980 5 1 0 -0.004624 -1.086241 3.512150 6 6 0 -0.004636 -3.015599 2.523386 7 6 0 -0.004636 -3.827131 1.457270 8 1 0 -0.004642 -3.473519 3.512150 9 1 0 -0.004642 -4.906814 1.572725 10 1 0 -0.004631 -3.451564 0.436980 11 6 0 1.584741 -2.860287 0.421673 12 6 0 1.544333 -1.536275 0.480096 13 1 0 1.681297 -3.491217 1.315426 14 1 0 1.524345 -3.414855 -0.524365 15 1 0 1.447757 -0.905346 -0.413655 16 1 0 1.604732 -0.981707 1.426134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.085838 2.116707 0.000000 4 H 1.087218 2.131468 1.845987 0.000000 5 H 2.085084 1.089654 2.411577 3.075248 0.000000 6 C 2.519634 1.471438 3.494452 2.826885 2.167966 7 C 3.094502 2.519634 4.175781 2.904066 3.425640 8 H 3.425640 2.167966 4.284641 3.879616 2.387278 9 H 4.175781 3.494452 5.253868 3.964772 4.284641 10 H 2.904066 2.826885 3.964772 2.343368 3.879616 11 C 2.850524 2.945417 3.760058 2.365623 3.901841 12 C 2.000000 2.564055 2.672084 1.607611 3.434406 13 H 3.236089 2.844739 4.200101 3.048413 3.667674 14 H 3.668648 3.889222 4.570283 2.929614 4.904451 15 H 2.374788 3.338221 2.761090 1.695338 4.189759 16 H 1.628821 2.027403 2.092157 1.893275 2.636744 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085084 0.000000 9 H 2.116707 1.085838 2.411577 0.000000 10 H 2.131468 1.087218 3.075248 1.845987 0.000000 11 C 2.639590 2.129171 3.528915 2.835372 1.695861 12 C 2.960192 2.932950 3.917344 3.867001 2.463632 13 H 2.127851 1.724914 2.769170 2.216419 1.901471 14 H 3.433071 2.536658 4.316792 2.993582 1.806460 15 H 3.897284 3.761201 4.910898 4.697544 3.052252 16 H 2.816158 3.269171 3.626386 4.244767 3.109449 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 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 1.405637 -0.658536 0.442549 2 6 0 0.422931 -1.331941 -0.170642 3 1 0 2.437617 -0.990739 0.381692 4 1 0 1.222668 0.241791 1.023906 5 1 0 0.691857 -2.225313 -0.733590 6 6 0 -1.011750 -1.005184 -0.177637 7 6 0 -1.611564 0.028652 0.427834 8 1 0 -1.635788 -1.695184 -0.744931 9 1 0 -2.685009 0.175969 0.356716 10 1 0 -1.062161 0.762181 1.012756 11 6 0 -0.275126 1.527477 -0.279856 12 6 0 1.000037 1.164194 -0.273792 13 1 0 -1.038166 1.005700 -0.872905 14 1 0 -0.653853 2.374500 0.307766 15 1 0 1.763074 1.685959 0.319272 16 1 0 1.378765 0.317173 -0.861417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4313430 4.2004573 2.4055176 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 233.9709570242 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= 6.30D-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=4724466. 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) = -231.426063011 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.9988 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=4700763. 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= 5.61D-02 6.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-07 1.23D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-09 8.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-11 3.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 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 -- -11.18445 -11.17401 -11.16308 -11.16289 -11.15943 Alpha occ. eigenvalues -- -11.15493 -1.13349 -1.03401 -1.02281 -0.84820 Alpha occ. eigenvalues -- -0.82746 -0.70011 -0.68028 -0.66695 -0.63033 Alpha occ. eigenvalues -- -0.59278 -0.57919 -0.54137 -0.50281 -0.49033 Alpha occ. eigenvalues -- -0.43015 -0.29688 -0.27730 Alpha virt. eigenvalues -- 0.12508 0.19261 0.26564 0.27609 0.30515 Alpha virt. eigenvalues -- 0.30773 0.32314 0.33161 0.33939 0.38578 Alpha virt. eigenvalues -- 0.40074 0.41472 0.44688 0.50730 0.53765 Alpha virt. eigenvalues -- 0.58713 0.70073 0.80037 0.90035 0.91204 Alpha virt. eigenvalues -- 0.97656 0.98061 1.03133 1.04204 1.06552 Alpha virt. eigenvalues -- 1.07050 1.09813 1.16092 1.19791 1.20589 Alpha virt. eigenvalues -- 1.24490 1.28750 1.29433 1.30978 1.31782 Alpha virt. eigenvalues -- 1.32681 1.35728 1.38723 1.40201 1.41879 Alpha virt. eigenvalues -- 1.45634 1.57841 1.65070 1.69359 1.71463 Alpha virt. eigenvalues -- 1.77657 1.87066 1.98296 2.09183 2.21388 Alpha virt. eigenvalues -- 2.43311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.640753 0.491337 0.386555 0.429965 -0.045971 -0.086805 2 C 0.491337 5.326163 -0.046973 -0.043281 0.407606 0.383261 3 H 0.386555 -0.046973 0.437607 -0.018469 -0.002285 0.002178 4 H 0.429965 -0.043281 -0.018469 0.459013 0.001772 0.000376 5 H -0.045971 0.407606 -0.002285 0.001772 0.450141 -0.033379 6 C -0.086805 0.383261 0.002178 0.000376 -0.033379 5.266785 7 C -0.001393 -0.086586 -0.000132 0.003853 0.001939 0.497779 8 H 0.001992 -0.034661 -0.000037 0.000059 -0.001223 0.406543 9 H -0.000137 0.002267 0.000001 -0.000082 -0.000039 -0.047701 10 H 0.003620 -0.000024 -0.000073 0.004201 0.000057 -0.047737 11 C -0.044390 -0.003945 0.001120 -0.023430 -0.000014 -0.073518 12 C -0.189928 -0.104710 -0.000141 -0.083532 0.000531 -0.002240 13 H 0.002706 0.002967 -0.000026 0.000463 -0.000035 -0.035251 14 H 0.000523 -0.000228 -0.000008 0.000051 0.000000 0.002893 15 H -0.014873 0.004359 -0.000154 -0.007067 -0.000040 -0.000186 16 H -0.061135 -0.051595 -0.000306 -0.022500 0.000438 0.002195 7 8 9 10 11 12 1 C -0.001393 0.001992 -0.000137 0.003620 -0.044390 -0.189928 2 C -0.086586 -0.034661 0.002267 -0.000024 -0.003945 -0.104710 3 H -0.000132 -0.000037 0.000001 -0.000073 0.001120 -0.000141 4 H 0.003853 0.000059 -0.000082 0.004201 -0.023430 -0.083532 5 H 0.001939 -0.001223 -0.000039 0.000057 -0.000014 0.000531 6 C 0.497779 0.406543 -0.047701 -0.047737 -0.073518 -0.002240 7 C 5.527868 -0.044140 0.388813 0.424300 -0.129693 -0.030007 8 H -0.044140 0.450732 -0.002397 0.001833 0.000280 -0.000028 9 H 0.388813 -0.002397 0.446137 -0.019672 0.001568 0.000706 10 H 0.424300 0.001833 -0.019672 0.465436 -0.067246 -0.016463 11 C -0.129693 0.000280 0.001568 -0.067246 5.612732 0.502907 12 C -0.030007 -0.000028 0.000706 -0.016463 0.502907 5.737018 13 H -0.052409 0.000159 0.000566 -0.022163 0.425395 -0.045817 14 H -0.007817 -0.000022 -0.000034 -0.002931 0.390911 -0.049066 15 H 0.000361 -0.000001 -0.000004 -0.000063 -0.045566 0.389962 16 H 0.002699 -0.000031 -0.000019 0.000519 -0.041677 0.428683 13 14 15 16 1 C 0.002706 0.000523 -0.014873 -0.061135 2 C 0.002967 -0.000228 0.004359 -0.051595 3 H -0.000026 -0.000008 -0.000154 -0.000306 4 H 0.000463 0.000051 -0.007067 -0.022500 5 H -0.000035 0.000000 -0.000040 0.000438 6 C -0.035251 0.002893 -0.000186 0.002195 7 C -0.052409 -0.007817 0.000361 0.002699 8 H 0.000159 -0.000022 -0.000001 -0.000031 9 H 0.000566 -0.000034 -0.000004 -0.000019 10 H -0.022163 -0.002931 -0.000063 0.000519 11 C 0.425395 0.390911 -0.045566 -0.041677 12 C -0.045817 -0.049066 0.389962 0.428683 13 H 0.448843 -0.020227 0.001772 -0.002599 14 H -0.020227 0.473502 -0.001858 0.001774 15 H 0.001772 -0.001858 0.472095 -0.019849 16 H -0.002599 0.001774 -0.019849 0.447619 Mulliken charges: 1 1 C -0.512819 2 C -0.245956 3 H 0.241142 4 H 0.298608 5 H 0.220503 6 C -0.235195 7 C -0.495436 8 H 0.220942 9 H 0.230027 10 H 0.276408 11 C -0.505434 12 C -0.537874 13 H 0.295656 14 H 0.212536 15 H 0.221112 16 H 0.315782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026931 2 C -0.025454 6 C -0.014253 7 C 0.010998 11 C 0.002758 12 C -0.000981 APT charges: 1 1 C -0.842195 2 C -0.602481 3 H 0.618215 4 H 0.325107 5 H 0.561076 6 C -0.605750 7 C -0.862605 8 H 0.566709 9 H 0.617635 10 H 0.306251 11 C -0.870155 12 C -0.866870 13 H 0.320864 14 H 0.510456 15 H 0.503580 16 H 0.320162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.101128 2 C -0.041405 6 C -0.039041 7 C 0.061281 11 C -0.038835 12 C -0.043128 Electronic spatial extent (au): = 573.3104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3332 Y= 0.3118 Z= 0.2428 Tot= 0.5169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3821 YY= -42.0813 ZZ= -42.5565 XY= -1.8857 XZ= 1.5852 YZ= 5.9173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2912 YY= -2.4080 ZZ= -2.8832 XY= -1.8857 XZ= 1.5852 YZ= 5.9173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2898 YYY= -3.6255 ZZZ= 0.0843 XYY= -1.4474 XXY= -0.0111 XXZ= 0.1011 XZZ= 0.1405 YZZ= -0.0921 YYZ= 1.6135 XYZ= 0.6250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.8320 YYYY= -354.1754 ZZZZ= -88.8194 XXXY= -8.2534 XXXZ= 6.7325 YYYX= -6.3292 YYYZ= 26.8687 ZZZX= 2.5903 ZZZY= 9.7985 XXYY= -115.0920 XXZZ= -78.8304 YYZZ= -76.9479 XXYZ= 8.3979 YYXZ= 3.1165 ZZXY= -1.0173 N-N= 2.339709570242D+02 E-N=-1.005996444309D+03 KE= 2.317089071022D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.596 -4.504 62.305 2.827 11.063 34.204 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 -0.082048696 0.006127438 0.021631655 2 6 -0.040036352 -0.014970737 0.030966424 3 1 0.006153042 -0.008140488 -0.001244019 4 1 -0.056881094 0.017638709 0.023158815 5 1 0.000818682 -0.004839791 -0.009455271 6 6 -0.028881955 0.012967852 0.021440775 7 6 -0.062679705 -0.006357529 0.013677004 8 1 0.001220632 0.005103046 -0.009358623 9 1 0.006063683 0.007907447 -0.000899825 10 1 -0.044512199 -0.016764089 0.020705296 11 6 0.078989002 -0.020023362 -0.018339637 12 6 0.094546289 0.016772198 -0.026367345 13 1 0.047768018 0.024052743 -0.038687225 14 1 0.005439091 0.012849263 0.009936832 15 1 0.012247277 -0.014214538 0.007457427 16 1 0.061794285 -0.018108161 -0.044622282 ------------------------------------------------------------------- Cartesian Forces: Max 0.094546289 RMS 0.032576143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087461102 RMS 0.017691516 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 --- -0.00802 0.00512 0.01361 0.01476 0.01552 Eigenvalues --- 0.01693 0.01973 0.02193 0.02218 0.02421 Eigenvalues --- 0.02629 0.02745 0.03339 0.03932 0.04699 Eigenvalues --- 0.05666 0.05999 0.06727 0.06957 0.07572 Eigenvalues --- 0.09026 0.09672 0.10216 0.11626 0.14528 Eigenvalues --- 0.15452 0.15498 0.19431 0.25608 0.27031 Eigenvalues --- 0.28206 0.28997 0.32784 0.33577 0.34089 Eigenvalues --- 0.36056 0.36080 0.37083 0.37119 0.58741 Eigenvalues --- 0.59677 0.64844 Eigenvectors required to have negative eigenvalues: D23 D28 D4 A21 A20 1 0.21942 -0.21844 -0.20909 0.20664 -0.20253 A19 D39 A23 A10 A6 1 0.19486 -0.19199 -0.19158 0.18911 -0.18619 RFO step: Lambda0=1.769390136D-02 Lambda=-1.26262478D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.03108995 RMS(Int)= 0.00103739 Iteration 2 RMS(Cart)= 0.00099945 RMS(Int)= 0.00053402 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00053402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.01355 0.00000 0.00933 0.00935 2.54129 R2 2.05194 -0.00823 0.00000 -0.00673 -0.00673 2.04521 R3 2.05454 0.00503 0.00000 -0.01211 -0.01191 2.04264 R4 3.07803 0.08746 0.00000 0.12014 0.11996 3.19798 R5 2.05915 -0.01061 0.00000 -0.00781 -0.00781 2.05134 R6 2.78061 -0.02314 0.00000 -0.04288 -0.04308 2.73754 R7 3.03794 0.05442 0.00000 0.09527 0.09591 3.13385 R8 3.20372 0.03068 0.00000 0.07670 0.07677 3.28050 R9 2.53194 0.00809 0.00000 0.00847 0.00823 2.54017 R10 2.05915 -0.01064 0.00000 -0.00776 -0.00776 2.05139 R11 2.05194 -0.00796 0.00000 -0.00689 -0.00689 2.04504 R12 2.05454 -0.00476 0.00000 -0.01336 -0.01317 2.04138 R13 3.25962 0.08054 0.00000 0.10538 0.10488 3.36449 R14 3.20471 0.05512 0.00000 0.09330 0.09385 3.29856 R15 2.50562 0.00334 0.00000 0.01147 0.01167 2.51728 R16 2.07542 -0.01697 0.00000 -0.02502 -0.02533 2.05009 R17 2.07542 -0.01535 0.00000 -0.01309 -0.01309 2.06232 R18 2.07542 -0.02659 0.00000 -0.01945 -0.02017 2.05526 R19 2.07542 -0.01635 0.00000 -0.02539 -0.02533 2.05009 A1 2.11490 -0.00575 0.00000 -0.00174 -0.00145 2.11345 A2 2.13825 0.00924 0.00000 0.00824 0.00727 2.14553 A3 1.49331 0.03089 0.00000 0.04622 0.04636 1.53966 A4 2.03003 -0.00349 0.00000 -0.00650 -0.00621 2.02382 A5 1.72549 -0.00102 0.00000 -0.05350 -0.05353 1.67196 A6 1.49998 -0.02701 0.00000 0.03059 0.03043 1.53041 A7 2.05725 0.00385 0.00000 0.00228 0.00224 2.05949 A8 2.22143 -0.00683 0.00000 -0.01877 -0.01950 2.20193 A9 2.00451 0.00299 0.00000 0.01649 0.01643 2.02094 A10 1.63766 0.02040 0.00000 -0.03528 -0.03536 1.60229 A11 2.01476 0.01139 0.00000 -0.04505 -0.04458 1.97018 A12 2.22143 -0.00341 0.00000 -0.01892 -0.01992 2.20151 A13 2.00451 0.00099 0.00000 0.01615 0.01626 2.02077 A14 2.05725 0.00242 0.00000 0.00277 0.00286 2.06010 A15 2.11490 -0.00623 0.00000 0.00237 0.00293 2.11783 A16 2.13825 0.00886 0.00000 0.00159 -0.00061 2.13764 A17 1.51825 0.03023 0.00000 0.04695 0.04744 1.56569 A18 2.03003 -0.00263 0.00000 -0.00396 -0.00273 2.02730 A19 1.77459 -0.00362 0.00000 -0.07079 -0.07130 1.70329 A20 1.42584 -0.01996 0.00000 0.04626 0.04640 1.47224 A21 1.70007 0.01734 0.00000 -0.04810 -0.04853 1.65154 A22 1.89568 -0.01091 0.00000 -0.04327 -0.04312 1.85256 A23 1.44522 -0.00532 0.00000 0.05528 0.05543 1.50065 A24 1.34917 0.00877 0.00000 0.01909 0.01892 1.36809 A25 2.14180 -0.00310 0.00000 0.01220 0.01284 2.15463 A26 2.14183 0.00008 0.00000 -0.01446 -0.01450 2.12733 A27 1.99956 0.00302 0.00000 0.00226 0.00113 2.00068 A28 1.86929 -0.00690 0.00000 -0.03148 -0.03103 1.83826 A29 1.51240 -0.00515 0.00000 0.04661 0.04658 1.55898 A30 2.14180 0.00351 0.00000 -0.01681 -0.01740 2.12440 A31 2.14183 -0.00102 0.00000 0.01199 0.01230 2.15414 A32 1.99956 -0.00249 0.00000 0.00482 0.00485 2.00440 A33 1.66380 0.00817 0.00000 -0.04864 -0.04867 1.61512 A34 1.61015 0.01108 0.00000 -0.04204 -0.04190 1.56825 D1 0.00000 -0.00569 0.00000 -0.00503 -0.00506 -0.00506 D2 -3.14159 0.00125 0.00000 0.04114 0.04069 -3.10090 D3 3.14159 -0.00204 0.00000 0.02564 0.02596 -3.11563 D4 0.00000 0.00490 0.00000 0.07181 0.07172 0.07172 D5 1.70485 0.01164 0.00000 -0.03983 -0.03974 1.66511 D6 -1.43674 0.01857 0.00000 0.00633 0.00601 -1.43073 D7 -1.30805 -0.01804 0.00000 -0.07700 -0.07699 -1.38504 D8 -1.89260 -0.00401 0.00000 -0.04492 -0.04593 -1.93852 D9 1.83354 -0.01455 0.00000 -0.04772 -0.04744 1.78610 D10 1.24900 -0.00052 0.00000 -0.01564 -0.01638 1.23262 D11 0.12507 -0.00021 0.00000 -0.00303 -0.00264 0.12243 D12 -0.45948 0.01383 0.00000 0.02905 0.02842 -0.43105 D13 1.96499 0.00462 0.00000 -0.00591 -0.00481 1.96018 D14 -2.20828 0.00298 0.00000 -0.00156 -0.00157 -2.20985 D15 -0.18335 -0.00430 0.00000 -0.00375 -0.00434 -0.18769 D16 0.00001 -0.00177 0.00000 -0.00621 -0.00588 -0.00587 D17 -3.14159 -0.00620 0.00000 -0.05036 -0.05009 3.09151 D18 -3.14159 0.00499 0.00000 0.03877 0.03899 -3.10260 D19 0.00001 0.00056 0.00000 -0.00539 -0.00522 -0.00521 D20 1.96543 -0.00989 0.00000 0.01885 0.01782 1.98324 D21 -0.18592 -0.00621 0.00000 -0.00501 -0.00561 -0.19153 D22 -3.14159 0.00160 0.00000 -0.04653 -0.04625 3.09534 D23 0.00000 -0.00646 0.00000 -0.07864 -0.07823 -0.07823 D24 1.36428 -0.01206 0.00000 0.00769 0.00811 1.37239 D25 0.00000 0.00615 0.00000 -0.00121 -0.00115 -0.00115 D26 3.14159 -0.00192 0.00000 -0.03332 -0.03313 3.10846 D27 -1.77731 -0.00751 0.00000 0.05302 0.05321 -1.72411 D28 1.23787 0.02393 0.00000 0.10079 0.10048 1.33835 D29 -1.90372 0.01623 0.00000 0.07014 0.07005 -1.83367 D30 -0.17630 0.00284 0.00000 0.01338 0.01293 -0.16337 D31 -1.88199 -0.00368 0.00000 0.00659 0.00479 -1.87720 D32 2.28536 -0.00342 0.00000 -0.00118 -0.00181 2.28355 D33 0.27311 0.00222 0.00000 -0.00902 -0.00895 0.26416 D34 -1.85382 0.00985 0.00000 -0.03663 -0.03573 -1.88955 D35 0.27831 0.00420 0.00000 -0.00884 -0.00878 0.26953 D36 2.32484 0.00682 0.00000 -0.02898 -0.02784 2.29701 D37 -0.06606 -0.00167 0.00000 0.00318 0.00291 -0.06316 D38 -1.51145 0.00242 0.00000 0.01971 0.01930 -1.49215 D39 1.63015 -0.01324 0.00000 0.04459 0.04443 1.67458 D40 -1.69618 0.01336 0.00000 -0.04160 -0.04174 -1.73793 D41 -3.14157 0.01745 0.00000 -0.02507 -0.02535 3.11626 D42 0.00003 0.00179 0.00000 -0.00019 -0.00022 -0.00019 D43 1.44539 0.00230 0.00000 -0.00473 -0.00455 1.44084 D44 0.00000 0.00639 0.00000 0.01180 0.01184 0.01184 D45 -3.14159 -0.00927 0.00000 0.03668 0.03697 -3.10461 D46 -0.17333 0.00242 0.00000 0.01192 0.01143 -0.16190 D47 1.70352 -0.01416 0.00000 -0.00370 -0.00285 1.70067 D48 -1.43805 -0.00393 0.00000 -0.03781 -0.03759 -1.47564 D49 0.12352 0.00076 0.00000 -0.00219 -0.00169 0.12183 D50 -1.76518 0.01255 0.00000 0.00310 0.00220 -1.76297 D51 1.37642 -0.00194 0.00000 0.02612 0.02576 1.40218 Item Value Threshold Converged? Maximum Force 0.087461 0.000450 NO RMS Force 0.017692 0.000300 NO Maximum Displacement 0.113214 0.001800 NO RMS Displacement 0.031526 0.001200 NO Predicted change in Energy=-3.500073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012920 -0.760153 1.457742 2 6 0 -0.039993 -1.554313 2.542656 3 1 0 0.019043 0.317321 1.554474 4 1 0 -0.049485 -1.143612 0.447789 5 1 0 -0.023985 -1.082472 3.520137 6 6 0 -0.035754 -3.002950 2.541901 7 6 0 -0.010418 -3.795016 1.456144 8 1 0 -0.011888 -3.475542 3.518889 9 1 0 0.033551 -4.872546 1.546332 10 1 0 -0.061475 -3.402994 0.450833 11 6 0 1.599682 -2.867558 0.423972 12 6 0 1.561076 -1.537340 0.483075 13 1 0 1.738031 -3.501036 1.293737 14 1 0 1.526698 -3.404903 -0.523099 15 1 0 1.444064 -0.928423 -0.410453 16 1 0 1.664643 -0.976954 1.406200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344791 0.000000 3 H 1.082279 2.117310 0.000000 4 H 1.080918 2.134768 1.834059 0.000000 5 H 2.087459 1.085523 2.413524 3.073062 0.000000 6 C 2.491197 1.448643 3.464421 2.800470 2.155301 7 C 3.034865 2.490408 4.113618 2.836944 3.408540 8 H 3.409057 2.155212 4.271497 3.856289 2.393101 9 H 4.113610 3.465362 5.189893 3.888270 4.273626 10 H 2.828574 2.791739 3.881397 2.259415 3.847968 11 C 2.847862 2.983617 3.730939 2.385856 3.925438 12 C 2.007849 2.608751 2.639229 1.658364 3.455874 13 H 3.256558 2.917344 4.195564 3.077059 3.729747 14 H 3.645388 3.908716 4.521535 2.922398 4.913864 15 H 2.375135 3.363780 2.728278 1.735965 4.198623 16 H 1.692299 2.128535 2.098840 1.970929 2.707643 6 7 8 9 10 6 C 0.000000 7 C 1.344202 0.000000 8 H 1.085549 2.087338 0.000000 9 H 2.119280 1.082191 2.417574 0.000000 10 H 2.129146 1.080250 3.069314 1.835411 0.000000 11 C 2.679292 2.125554 3.541937 2.780726 1.745525 12 C 2.989422 2.917800 3.930268 3.819351 2.472726 13 H 2.225380 1.780414 2.830930 2.202293 1.989554 14 H 3.463676 2.536202 4.325495 2.943809 1.863020 15 H 3.899989 3.717130 4.903808 4.623273 3.021913 16 H 2.878512 3.278689 3.676569 4.225605 3.126960 11 12 13 14 15 11 C 0.000000 12 C 1.332089 0.000000 13 H 1.084863 2.131804 0.000000 14 H 1.091334 2.121641 1.831611 0.000000 15 H 2.116772 1.087595 3.099842 2.480417 0.000000 16 H 2.131519 1.084858 2.527653 3.104216 1.830638 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 1.249059 -0.877971 0.441588 2 6 0 0.173782 -1.405223 -0.170170 3 1 0 2.221920 -1.345667 0.363296 4 1 0 1.198732 0.009085 1.057203 5 1 0 0.311183 -2.312664 -0.749853 6 6 0 -1.163549 -0.848408 -0.178504 7 6 0 -1.554052 0.285138 0.429329 8 1 0 -1.896868 -1.390101 -0.767763 9 1 0 -2.567655 0.652902 0.337155 10 1 0 -0.892542 0.864379 1.056884 11 6 0 -0.015522 1.570466 -0.276957 12 6 0 1.186616 0.996600 -0.275028 13 1 0 -0.838579 1.232365 -0.897597 14 1 0 -0.235675 2.449524 0.331155 15 1 0 1.999127 1.373416 0.341980 16 1 0 1.442347 0.143149 -0.894012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3956128 4.2228848 2.4096788 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 233.8475015141 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= 6.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996473 -0.002972 0.000298 0.083859 Ang= -9.63 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=4724452. 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) = -231.461122760 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.9990 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 -0.072101779 0.002640365 0.019919370 2 6 -0.031125562 -0.007040908 0.020633706 3 1 0.004872645 -0.006043338 -0.000955171 4 1 -0.051407809 0.014535665 0.019476195 5 1 0.000783404 -0.003610110 -0.006913365 6 6 -0.022290125 0.005540558 0.014767141 7 6 -0.055099398 -0.002181573 0.013474959 8 1 0.001088096 0.003844880 -0.006823595 9 1 0.004790888 0.006001473 -0.000683289 10 1 -0.039486644 -0.014022782 0.015811666 11 6 0.068796932 -0.014494966 -0.017202720 12 6 0.081996411 0.010053289 -0.021396461 13 1 0.041028166 0.018178417 -0.027586988 14 1 0.004184764 0.009567042 0.007178121 15 1 0.011427195 -0.008977608 0.003167767 16 1 0.052542814 -0.013990404 -0.032867337 ------------------------------------------------------------------- Cartesian Forces: Max 0.081996411 RMS 0.027466990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074200498 RMS 0.014658349 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 --- -0.00789 0.00514 0.01361 0.01481 0.01555 Eigenvalues --- 0.01693 0.01965 0.02193 0.02220 0.02416 Eigenvalues --- 0.02630 0.02745 0.03324 0.03940 0.04702 Eigenvalues --- 0.05562 0.05993 0.06720 0.06945 0.07564 Eigenvalues --- 0.09019 0.09642 0.10214 0.11612 0.14474 Eigenvalues --- 0.15367 0.15478 0.19417 0.25591 0.27000 Eigenvalues --- 0.28200 0.29067 0.32774 0.33565 0.34093 Eigenvalues --- 0.36055 0.36079 0.37083 0.37119 0.58702 Eigenvalues --- 0.59658 0.64819 Eigenvectors required to have negative eigenvalues: D23 D4 A21 D28 D39 1 0.22004 -0.21549 0.21102 -0.20766 -0.20594 A20 A23 A10 A6 A33 1 -0.20565 -0.20026 0.19558 -0.19137 0.18780 RFO step: Lambda0=1.403983592D-02 Lambda=-1.02254388D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.02934676 RMS(Int)= 0.00090853 Iteration 2 RMS(Cart)= 0.00089933 RMS(Int)= 0.00047693 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00047693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54129 0.00838 0.00000 0.00693 0.00690 2.54819 R2 2.04521 -0.00596 0.00000 -0.00518 -0.00518 2.04003 R3 2.04264 0.00348 0.00000 -0.01202 -0.01188 2.03075 R4 3.19798 0.07420 0.00000 0.12280 0.12265 3.32063 R5 2.05134 -0.00778 0.00000 -0.00597 -0.00597 2.04537 R6 2.73754 -0.01451 0.00000 -0.03122 -0.03144 2.70610 R7 3.13385 0.04802 0.00000 0.10160 0.10215 3.23601 R8 3.28050 0.02804 0.00000 0.07862 0.07867 3.35917 R9 2.54017 0.00481 0.00000 0.00644 0.00621 2.54638 R10 2.05139 -0.00779 0.00000 -0.00592 -0.00592 2.04547 R11 2.04504 -0.00584 0.00000 -0.00543 -0.00543 2.03962 R12 2.04138 -0.00388 0.00000 -0.01181 -0.01165 2.02973 R13 3.36449 0.06819 0.00000 0.10998 0.10950 3.47400 R14 3.29856 0.04875 0.00000 0.10049 0.10100 3.39957 R15 2.51728 0.00205 0.00000 0.01030 0.01053 2.52781 R16 2.05009 -0.01210 0.00000 -0.01988 -0.02011 2.02999 R17 2.06232 -0.01122 0.00000 -0.00998 -0.00998 2.05234 R18 2.05526 -0.01921 0.00000 -0.01349 -0.01412 2.04114 R19 2.05009 -0.01200 0.00000 -0.01986 -0.01974 2.03034 A1 2.11345 -0.00419 0.00000 -0.00117 -0.00096 2.11249 A2 2.14553 0.00712 0.00000 0.00472 0.00374 2.14927 A3 1.53966 0.02353 0.00000 0.03994 0.04010 1.57977 A4 2.02382 -0.00298 0.00000 -0.00438 -0.00407 2.01975 A5 1.67196 -0.00056 0.00000 -0.04864 -0.04862 1.62334 A6 1.53041 -0.02159 0.00000 0.03402 0.03385 1.56426 A7 2.05949 0.00269 0.00000 0.00221 0.00223 2.06171 A8 2.20193 -0.00493 0.00000 -0.01733 -0.01802 2.18392 A9 2.02094 0.00204 0.00000 0.01362 0.01360 2.03454 A10 1.60229 0.01686 0.00000 -0.03748 -0.03752 1.56478 A11 1.97018 0.00965 0.00000 -0.04528 -0.04490 1.92529 A12 2.20151 -0.00264 0.00000 -0.01801 -0.01892 2.18259 A13 2.02077 0.00070 0.00000 0.01355 0.01369 2.03446 A14 2.06010 0.00182 0.00000 0.00301 0.00311 2.06321 A15 2.11783 -0.00433 0.00000 0.00243 0.00279 2.12062 A16 2.13764 0.00613 0.00000 -0.00242 -0.00432 2.13332 A17 1.56569 0.02341 0.00000 0.03929 0.03975 1.60545 A18 2.02730 -0.00196 0.00000 -0.00090 0.00017 2.02747 A19 1.70329 -0.00302 0.00000 -0.06225 -0.06266 1.64063 A20 1.47224 -0.01572 0.00000 0.04887 0.04897 1.52121 A21 1.65154 0.01399 0.00000 -0.05020 -0.05052 1.60103 A22 1.85256 -0.00792 0.00000 -0.03732 -0.03718 1.81538 A23 1.50065 -0.00448 0.00000 0.05646 0.05649 1.55714 A24 1.36809 0.00659 0.00000 0.01377 0.01363 1.38171 A25 2.15463 -0.00262 0.00000 0.01189 0.01234 2.16697 A26 2.12733 0.00027 0.00000 -0.01321 -0.01330 2.11403 A27 2.00068 0.00260 0.00000 0.00017 -0.00082 1.99986 A28 1.83826 -0.00464 0.00000 -0.02713 -0.02671 1.81156 A29 1.55898 -0.00440 0.00000 0.04758 0.04747 1.60645 A30 2.12440 0.00286 0.00000 -0.01548 -0.01604 2.10836 A31 2.15414 -0.00057 0.00000 0.01084 0.01103 2.16517 A32 2.00440 -0.00204 0.00000 0.00409 0.00414 2.00855 A33 1.61512 0.00650 0.00000 -0.05114 -0.05110 1.56402 A34 1.56825 0.00862 0.00000 -0.04456 -0.04436 1.52389 D1 -0.00506 -0.00439 0.00000 -0.00496 -0.00499 -0.01005 D2 -3.10090 0.00122 0.00000 0.03613 0.03574 -3.06515 D3 -3.11563 -0.00196 0.00000 0.02854 0.02879 -3.08684 D4 0.07172 0.00365 0.00000 0.06963 0.06952 0.14124 D5 1.66511 0.00902 0.00000 -0.03773 -0.03761 1.62749 D6 -1.43073 0.01463 0.00000 0.00336 0.00311 -1.42762 D7 -1.38504 -0.01385 0.00000 -0.07142 -0.07139 -1.45642 D8 -1.93852 -0.00308 0.00000 -0.04275 -0.04366 -1.98218 D9 1.78610 -0.01150 0.00000 -0.03956 -0.03931 1.74679 D10 1.23262 -0.00074 0.00000 -0.01089 -0.01158 1.22104 D11 0.12243 -0.00039 0.00000 -0.00195 -0.00161 0.12082 D12 -0.43105 0.01037 0.00000 0.02672 0.02612 -0.40493 D13 1.96018 0.00357 0.00000 -0.00539 -0.00445 1.95573 D14 -2.20985 0.00169 0.00000 -0.00379 -0.00371 -2.21356 D15 -0.18769 -0.00332 0.00000 -0.00523 -0.00582 -0.19351 D16 -0.00587 -0.00149 0.00000 -0.00486 -0.00454 -0.01041 D17 3.09151 -0.00499 0.00000 -0.04444 -0.04415 3.04736 D18 -3.10260 0.00399 0.00000 0.03568 0.03587 -3.06673 D19 -0.00521 0.00049 0.00000 -0.00390 -0.00375 -0.00896 D20 1.98324 -0.00770 0.00000 0.01570 0.01480 1.99805 D21 -0.19153 -0.00487 0.00000 -0.00641 -0.00702 -0.19855 D22 3.09534 0.00132 0.00000 -0.03990 -0.03970 3.05564 D23 -0.07823 -0.00500 0.00000 -0.07467 -0.07425 -0.15248 D24 1.37239 -0.00916 0.00000 0.00881 0.00914 1.38153 D25 -0.00115 0.00492 0.00000 0.00026 0.00029 -0.00086 D26 3.10846 -0.00141 0.00000 -0.03451 -0.03426 3.07420 D27 -1.72411 -0.00557 0.00000 0.04896 0.04913 -1.67498 D28 1.33835 0.01937 0.00000 0.09024 0.08983 1.42818 D29 -1.83367 0.01329 0.00000 0.05721 0.05707 -1.77660 D30 -0.16337 0.00243 0.00000 0.01147 0.01104 -0.15233 D31 -1.87720 -0.00305 0.00000 0.00311 0.00157 -1.87562 D32 2.28355 -0.00203 0.00000 -0.00064 -0.00133 2.28222 D33 0.26416 0.00138 0.00000 -0.00747 -0.00734 0.25681 D34 -1.88955 0.00777 0.00000 -0.03266 -0.03190 -1.92145 D35 0.26953 0.00282 0.00000 -0.00727 -0.00715 0.26238 D36 2.29701 0.00551 0.00000 -0.02444 -0.02351 2.27349 D37 -0.06316 -0.00156 0.00000 0.00412 0.00385 -0.05930 D38 -1.49215 0.00238 0.00000 0.02106 0.02072 -1.47144 D39 1.67458 -0.01063 0.00000 0.04886 0.04875 1.72333 D40 -1.73793 0.01049 0.00000 -0.04490 -0.04510 -1.78303 D41 3.11626 0.01442 0.00000 -0.02796 -0.02824 3.08802 D42 -0.00019 0.00141 0.00000 -0.00016 -0.00021 -0.00040 D43 1.44084 0.00166 0.00000 -0.00514 -0.00501 1.43582 D44 0.01184 0.00559 0.00000 0.01181 0.01185 0.02369 D45 -3.10461 -0.00742 0.00000 0.03961 0.03988 -3.06473 D46 -0.16190 0.00209 0.00000 0.01029 0.00984 -0.15206 D47 1.70067 -0.01078 0.00000 0.00456 0.00539 1.70606 D48 -1.47564 -0.00257 0.00000 -0.03287 -0.03261 -1.50825 D49 0.12183 0.00037 0.00000 -0.00122 -0.00078 0.12105 D50 -1.76297 0.00916 0.00000 -0.00327 -0.00416 -1.76713 D51 1.40218 -0.00310 0.00000 0.02305 0.02270 1.42488 Item Value Threshold Converged? Maximum Force 0.074200 0.000450 NO RMS Force 0.014658 0.000300 NO Maximum Displacement 0.113633 0.001800 NO RMS Displacement 0.029736 0.001200 NO Predicted change in Energy=-2.833279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021107 -0.784641 1.457692 2 6 0 -0.071947 -1.561953 2.558375 3 1 0 0.039763 0.290208 1.537688 4 1 0 -0.095839 -1.174539 0.459082 5 1 0 -0.040454 -1.078596 3.526301 6 6 0 -0.064077 -2.993935 2.556951 7 6 0 -0.016179 -3.766501 1.453970 8 1 0 -0.018593 -3.478742 3.523654 9 1 0 0.066094 -4.840598 1.520871 10 1 0 -0.117342 -3.359914 0.464974 11 6 0 1.614390 -2.874030 0.428536 12 6 0 1.577300 -1.538159 0.486933 13 1 0 1.795393 -3.509976 1.275157 14 1 0 1.529143 -3.397095 -0.519434 15 1 0 1.439552 -0.949055 -0.407856 16 1 0 1.724775 -0.970966 1.387433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348444 0.000000 3 H 1.079539 2.117730 0.000000 4 H 1.074629 2.134875 1.824079 0.000000 5 H 2.089480 1.082361 2.415500 3.069218 0.000000 6 C 2.468036 1.432004 3.440244 2.777096 2.146793 7 C 2.981867 2.466344 4.057959 2.777483 3.394109 8 H 3.395053 2.146786 4.260569 3.834959 2.400246 9 H 4.057387 3.441654 5.130902 3.820158 4.264477 10 H 2.761663 2.759900 3.807727 2.185488 3.818644 11 C 2.845973 3.016868 3.704331 2.411241 3.944393 12 C 2.016201 2.647914 2.609795 1.712421 3.473626 13 H 3.280312 2.988043 4.194348 3.114001 3.788085 14 H 3.624530 3.924811 4.477299 2.921954 4.920065 15 H 2.375042 3.385084 2.698207 1.777597 4.205328 16 H 1.757202 2.224540 2.110071 2.053756 2.775314 6 7 8 9 10 6 C 0.000000 7 C 1.347487 0.000000 8 H 1.082414 2.089594 0.000000 9 H 2.121455 1.079319 2.423420 0.000000 10 H 2.124416 1.074086 3.062579 1.827839 0.000000 11 C 2.713260 2.122916 3.551346 2.730899 1.798974 12 C 3.016352 2.905141 3.941371 3.776093 2.488189 13 H 2.316662 1.838361 2.889162 2.195770 2.082660 14 H 3.487840 2.533535 4.329978 2.896042 1.918686 15 H 3.902885 3.677438 4.897169 4.555270 2.999665 16 H 2.942816 3.293989 3.727158 4.212254 3.154584 11 12 13 14 15 11 C 0.000000 12 C 1.337662 0.000000 13 H 1.074224 2.134696 0.000000 14 H 1.086053 2.114412 1.817742 0.000000 15 H 2.106098 1.080122 3.085040 2.452219 0.000000 16 H 2.133852 1.074410 2.542473 3.092009 1.817937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621976 -1.369857 0.441001 2 6 0 -0.577977 -1.310786 -0.171310 3 1 0 1.252285 -2.241272 0.347457 4 1 0 0.988593 -0.596644 1.091050 5 1 0 -0.888592 -2.158647 -0.768097 6 6 0 -1.443027 -0.169629 -0.180621 7 6 0 -1.184262 1.002682 0.431300 8 1 0 -2.334250 -0.242727 -0.790537 9 1 0 -1.840588 1.852585 0.322534 10 1 0 -0.352531 1.128951 1.099087 11 6 0 0.782113 1.380138 -0.274155 12 6 0 1.538585 0.276921 -0.275252 13 1 0 -0.060227 1.534522 -0.922680 14 1 0 1.030514 2.230526 0.354054 15 1 0 2.403671 0.198863 0.366775 16 1 0 1.376674 -0.562970 -0.925426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472012 4.1590522 2.4121969 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 233.6711970527 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= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965703 -0.002869 0.001464 0.259629 Ang= -30.10 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=4724454. 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) = -231.489610646 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.9991 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 -0.062098150 0.001160864 0.017427553 2 6 -0.023646607 -0.001664717 0.013947867 3 1 0.003357919 -0.004359613 -0.000716460 4 1 -0.046577702 0.011799106 0.015216859 5 1 0.000636259 -0.002725330 -0.004917622 6 6 -0.016622716 0.000359626 0.010542698 7 6 -0.047342203 0.000007628 0.011893365 8 1 0.000868310 0.002951380 -0.004828336 9 1 0.003200954 0.004434606 -0.000516736 10 1 -0.035364442 -0.011978023 0.011083215 11 6 0.058528902 -0.010214909 -0.015695705 12 6 0.069635041 0.005154590 -0.017321541 13 1 0.036371489 0.013486827 -0.018134469 14 1 0.002900949 0.006902120 0.004950040 15 1 0.010531515 -0.004889328 0.000042813 16 1 0.045620482 -0.010424828 -0.022973542 ------------------------------------------------------------------- Cartesian Forces: Max 0.069635041 RMS 0.023089369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062686417 RMS 0.012090559 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 --- -0.00846 0.00517 0.01358 0.01485 0.01560 Eigenvalues --- 0.01692 0.01943 0.02191 0.02220 0.02402 Eigenvalues --- 0.02623 0.02737 0.03288 0.03953 0.04709 Eigenvalues --- 0.05349 0.05978 0.06723 0.06927 0.07539 Eigenvalues --- 0.08997 0.09593 0.10202 0.11572 0.14378 Eigenvalues --- 0.15252 0.15425 0.19378 0.25530 0.26908 Eigenvalues --- 0.28177 0.29119 0.32748 0.33525 0.34095 Eigenvalues --- 0.36052 0.36076 0.37081 0.37118 0.58609 Eigenvalues --- 0.59607 0.64752 Eigenvectors required to have negative eigenvalues: D39 D4 D23 A21 A23 1 -0.23110 -0.22323 0.21963 0.21349 -0.21171 A20 A10 A33 D40 A6 1 -0.20711 0.20356 0.20155 0.20077 -0.19769 RFO step: Lambda0=8.311620296D-03 Lambda=-8.31044038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02627983 RMS(Int)= 0.00066917 Iteration 2 RMS(Cart)= 0.00067190 RMS(Int)= 0.00033940 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54819 0.00560 0.00000 0.00459 0.00451 2.55271 R2 2.04003 -0.00420 0.00000 -0.00372 -0.00372 2.03631 R3 2.03075 0.00289 0.00000 -0.00978 -0.00973 2.02102 R4 3.32063 0.06269 0.00000 0.13202 0.13188 3.45251 R5 2.04537 -0.00560 0.00000 -0.00451 -0.00451 2.04085 R6 2.70610 -0.00779 0.00000 -0.01703 -0.01725 2.68885 R7 3.23601 0.04199 0.00000 0.10998 0.11037 3.34638 R8 3.35917 0.02515 0.00000 0.07931 0.07943 3.43860 R9 2.54638 0.00332 0.00000 0.00452 0.00435 2.55073 R10 2.04547 -0.00560 0.00000 -0.00444 -0.00444 2.04102 R11 2.03962 -0.00420 0.00000 -0.00400 -0.00400 2.03561 R12 2.02973 -0.00281 0.00000 -0.00953 -0.00945 2.02028 R13 3.47400 0.05751 0.00000 0.12341 0.12308 3.59708 R14 3.39957 0.04284 0.00000 0.11140 0.11174 3.51131 R15 2.52781 0.00184 0.00000 0.00863 0.00886 2.53667 R16 2.02999 -0.00760 0.00000 -0.01274 -0.01281 2.01718 R17 2.05234 -0.00787 0.00000 -0.00710 -0.00710 2.04524 R18 2.04114 -0.01310 0.00000 -0.00733 -0.00784 2.03329 R19 2.03034 -0.00785 0.00000 -0.01284 -0.01270 2.01764 A1 2.11249 -0.00306 0.00000 -0.00164 -0.00155 2.11094 A2 2.14927 0.00542 0.00000 0.00222 0.00141 2.15068 A3 1.57977 0.01749 0.00000 0.03232 0.03239 1.61215 A4 2.01975 -0.00245 0.00000 -0.00245 -0.00227 2.01749 A5 1.62334 -0.00002 0.00000 -0.03718 -0.03709 1.58624 A6 1.56426 -0.01684 0.00000 0.03288 0.03271 1.59698 A7 2.06171 0.00191 0.00000 0.00231 0.00239 2.06410 A8 2.18392 -0.00343 0.00000 -0.01390 -0.01446 2.16945 A9 2.03454 0.00120 0.00000 0.00934 0.00940 2.04394 A10 1.56478 0.01356 0.00000 -0.03539 -0.03542 1.52936 A11 1.92529 0.00783 0.00000 -0.04170 -0.04148 1.88381 A12 2.18259 -0.00192 0.00000 -0.01405 -0.01473 2.16786 A13 2.03446 0.00030 0.00000 0.00899 0.00915 2.04361 A14 2.06321 0.00143 0.00000 0.00295 0.00307 2.06628 A15 2.12062 -0.00308 0.00000 -0.00003 0.00007 2.12069 A16 2.13332 0.00423 0.00000 -0.00244 -0.00375 2.12957 A17 1.60545 0.01761 0.00000 0.02804 0.02830 1.63375 A18 2.02747 -0.00143 0.00000 0.00039 0.00100 2.02847 A19 1.64063 -0.00217 0.00000 -0.04300 -0.04322 1.59741 A20 1.52121 -0.01187 0.00000 0.04603 0.04600 1.56721 A21 1.60103 0.01089 0.00000 -0.04659 -0.04675 1.55428 A22 1.81538 -0.00538 0.00000 -0.02696 -0.02683 1.78855 A23 1.55714 -0.00350 0.00000 0.05397 0.05391 1.61105 A24 1.38171 0.00460 0.00000 0.00547 0.00534 1.38705 A25 2.16697 -0.00237 0.00000 0.00786 0.00802 2.17499 A26 2.11403 0.00051 0.00000 -0.01016 -0.01032 2.10371 A27 1.99986 0.00226 0.00000 -0.00010 -0.00074 1.99912 A28 1.81156 -0.00291 0.00000 -0.01969 -0.01934 1.79222 A29 1.60645 -0.00343 0.00000 0.04605 0.04593 1.65238 A30 2.10836 0.00262 0.00000 -0.01037 -0.01083 2.09753 A31 2.16517 -0.00049 0.00000 0.00660 0.00663 2.17179 A32 2.00855 -0.00169 0.00000 0.00254 0.00262 2.01116 A33 1.56402 0.00477 0.00000 -0.05071 -0.05056 1.51347 A34 1.52389 0.00636 0.00000 -0.04446 -0.04425 1.47964 D1 -0.01005 -0.00339 0.00000 -0.00553 -0.00556 -0.01561 D2 -3.06515 0.00104 0.00000 0.02614 0.02589 -3.03926 D3 -3.08684 -0.00167 0.00000 0.03085 0.03095 -3.05589 D4 0.14124 0.00277 0.00000 0.06251 0.06240 0.20364 D5 1.62749 0.00699 0.00000 -0.02954 -0.02945 1.59804 D6 -1.42762 0.01143 0.00000 0.00213 0.00200 -1.42562 D7 -1.45642 -0.01034 0.00000 -0.06058 -0.06048 -1.51690 D8 -1.98218 -0.00226 0.00000 -0.03566 -0.03635 -2.01853 D9 1.74679 -0.00866 0.00000 -0.02600 -0.02578 1.72101 D10 1.22104 -0.00058 0.00000 -0.00108 -0.00166 1.21938 D11 0.12082 -0.00046 0.00000 -0.00052 -0.00028 0.12054 D12 -0.40493 0.00761 0.00000 0.02440 0.02384 -0.38109 D13 1.95573 0.00277 0.00000 -0.00505 -0.00442 1.95130 D14 -2.21356 0.00087 0.00000 -0.00611 -0.00605 -2.21961 D15 -0.19351 -0.00251 0.00000 -0.00742 -0.00794 -0.20145 D16 -0.01041 -0.00124 0.00000 -0.00309 -0.00290 -0.01331 D17 3.04736 -0.00389 0.00000 -0.03314 -0.03296 3.01440 D18 -3.06673 0.00310 0.00000 0.02843 0.02851 -3.03822 D19 -0.00896 0.00045 0.00000 -0.00162 -0.00154 -0.01050 D20 1.99805 -0.00605 0.00000 0.00895 0.00833 2.00637 D21 -0.19855 -0.00376 0.00000 -0.00878 -0.00932 -0.20787 D22 3.05564 0.00122 0.00000 -0.02646 -0.02638 3.02926 D23 -0.15248 -0.00394 0.00000 -0.06527 -0.06500 -0.21748 D24 1.38153 -0.00684 0.00000 0.00678 0.00697 1.38850 D25 -0.00086 0.00397 0.00000 0.00380 0.00378 0.00292 D26 3.07420 -0.00120 0.00000 -0.03501 -0.03483 3.03937 D27 -1.67498 -0.00409 0.00000 0.03703 0.03713 -1.63784 D28 1.42818 0.01516 0.00000 0.07090 0.07060 1.49879 D29 -1.77660 0.01018 0.00000 0.03403 0.03389 -1.74272 D30 -0.15233 0.00198 0.00000 0.00863 0.00830 -0.14402 D31 -1.87562 -0.00267 0.00000 -0.00101 -0.00202 -1.87765 D32 2.28222 -0.00122 0.00000 -0.00027 -0.00078 2.28144 D33 0.25681 0.00080 0.00000 -0.00404 -0.00391 0.25290 D34 -1.92145 0.00619 0.00000 -0.02332 -0.02289 -1.94433 D35 0.26238 0.00183 0.00000 -0.00345 -0.00335 0.25903 D36 2.27349 0.00443 0.00000 -0.01589 -0.01537 2.25812 D37 -0.05930 -0.00138 0.00000 0.00570 0.00550 -0.05381 D38 -1.47144 0.00238 0.00000 0.02273 0.02254 -1.44890 D39 1.72333 -0.00809 0.00000 0.05217 0.05215 1.77548 D40 -1.78303 0.00779 0.00000 -0.04558 -0.04581 -1.82884 D41 3.08802 0.01154 0.00000 -0.02855 -0.02876 3.05926 D42 -0.00040 0.00107 0.00000 0.00089 0.00085 0.00045 D43 1.43582 0.00102 0.00000 -0.00571 -0.00569 1.43013 D44 0.02369 0.00478 0.00000 0.01132 0.01135 0.03504 D45 -3.06473 -0.00569 0.00000 0.04075 0.04096 -3.02377 D46 -0.15206 0.00176 0.00000 0.00786 0.00748 -0.14458 D47 1.70606 -0.00773 0.00000 0.01433 0.01493 1.72099 D48 -1.50825 -0.00142 0.00000 -0.02362 -0.02346 -1.53172 D49 0.12105 0.00013 0.00000 0.00011 0.00045 0.12151 D50 -1.76713 0.00633 0.00000 -0.01059 -0.01129 -1.77843 D51 1.42488 -0.00372 0.00000 0.01770 0.01738 1.44227 Item Value Threshold Converged? Maximum Force 0.062686 0.000450 NO RMS Force 0.012091 0.000300 NO Maximum Displacement 0.118858 0.001800 NO RMS Displacement 0.026525 0.001200 NO Predicted change in Energy=-2.437925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029843 -0.802688 1.458556 2 6 0 -0.098875 -1.566513 2.570563 3 1 0 0.052591 0.269542 1.527010 4 1 0 -0.142221 -1.195239 0.470093 5 1 0 -0.054514 -1.075831 3.531607 6 6 0 -0.088613 -2.989351 2.567920 7 6 0 -0.023431 -3.745706 1.451852 8 1 0 -0.027062 -3.482554 3.526824 9 1 0 0.084551 -4.816267 1.502844 10 1 0 -0.170025 -3.331596 0.477188 11 6 0 1.631500 -2.878780 0.432284 12 6 0 1.595007 -1.538090 0.488118 13 1 0 1.856174 -3.514297 1.259982 14 1 0 1.533057 -3.392533 -0.515200 15 1 0 1.434904 -0.963582 -0.407440 16 1 0 1.787672 -0.965005 1.368128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350834 0.000000 3 H 1.077571 2.117319 0.000000 4 H 1.069478 2.133470 1.816758 0.000000 5 H 2.091113 1.079973 2.416590 3.065097 0.000000 6 C 2.452679 1.422878 3.424005 2.760904 2.142758 7 C 2.943032 2.450732 4.016671 2.735479 3.384462 8 H 3.385176 2.142617 4.252508 3.819512 2.406884 9 H 4.015453 3.425576 5.085967 3.772247 4.257474 10 H 2.716267 2.739124 3.757643 2.136550 3.798854 11 C 2.850167 3.047700 3.688267 2.445777 3.962205 12 C 2.030445 2.684515 2.593430 1.770829 3.492482 13 H 3.308975 3.055111 4.200197 3.161572 3.841501 14 H 3.611878 3.939477 4.446706 2.933506 4.925864 15 H 2.377670 3.403601 2.678336 1.819630 4.212726 16 H 1.826988 2.316618 2.135382 2.141019 2.843690 6 7 8 9 10 6 C 0.000000 7 C 1.349789 0.000000 8 H 1.080062 2.091596 0.000000 9 H 2.121791 1.077201 2.426467 0.000000 10 H 2.120123 1.069087 3.056715 1.822369 0.000000 11 C 2.744441 2.128350 3.562520 2.700556 1.858104 12 C 3.044062 2.902015 3.955475 3.749345 2.516371 13 H 2.401764 1.903492 2.947230 2.211958 2.179824 14 H 3.506850 2.533116 4.333593 2.863161 1.972064 15 H 3.908659 3.650195 4.894997 4.507308 2.994304 16 H 3.009638 3.319548 3.780381 4.213192 3.197984 11 12 13 14 15 11 C 0.000000 12 C 1.342348 0.000000 13 H 1.067447 2.137609 0.000000 14 H 1.082293 2.109370 1.808452 0.000000 15 H 2.100422 1.075973 3.076347 2.433321 0.000000 16 H 2.136054 1.067691 2.552504 3.082960 1.810274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061943 -1.487667 0.441052 2 6 0 -1.039682 -1.006688 -0.175255 3 1 0 0.348871 -2.521041 0.336310 4 1 0 0.648920 -0.912284 1.125286 5 1 0 -1.618368 -1.681546 -0.788469 6 6 0 -1.418744 0.364734 -0.184897 7 6 0 -0.729756 1.346869 0.433679 8 1 0 -2.253454 0.639913 -0.812648 9 1 0 -0.997488 2.383437 0.314480 10 1 0 0.046208 1.137448 1.138640 11 6 0 1.248869 1.003725 -0.271423 12 6 0 1.549529 -0.304517 -0.273055 13 1 0 0.570811 1.470963 -0.950664 14 1 0 1.779496 1.689051 0.376746 15 1 0 2.300551 -0.687754 0.395385 16 1 0 1.141503 -1.016920 -0.955669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4942246 4.0737228 2.4059136 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 233.1812025426 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= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982282 -0.002024 0.003222 0.187370 Ang= -21.60 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=4724454. 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) = -231.514152469 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052481736 0.000698893 0.014994673 2 6 -0.017568443 0.000561564 0.009327731 3 1 0.002048762 -0.003014996 -0.000574387 4 1 -0.041738491 0.009376503 0.011420582 5 1 0.000521797 -0.002079422 -0.003395830 6 6 -0.012132295 -0.001801800 0.007481344 7 6 -0.039857446 0.000927169 0.010267744 8 1 0.000717063 0.002268854 -0.003327968 9 1 0.001897317 0.003105013 -0.000471352 10 1 -0.031385113 -0.010014637 0.007098746 11 6 0.048827574 -0.006651185 -0.013574805 12 6 0.057932807 0.001693827 -0.013894281 13 1 0.032299971 0.010195367 -0.011338641 14 1 0.001711552 0.004853581 0.003367393 15 1 0.009646679 -0.002390200 -0.001647517 16 1 0.039560002 -0.007728531 -0.015733432 ------------------------------------------------------------------- Cartesian Forces: Max 0.057932807 RMS 0.019303067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052394626 RMS 0.009920509 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 --- -0.00835 0.00516 0.01353 0.01483 0.01554 Eigenvalues --- 0.01687 0.01928 0.02188 0.02217 0.02394 Eigenvalues --- 0.02610 0.02723 0.03251 0.03951 0.04708 Eigenvalues --- 0.05172 0.05956 0.06725 0.06908 0.07502 Eigenvalues --- 0.08961 0.09523 0.10162 0.11515 0.14229 Eigenvalues --- 0.15162 0.15360 0.19323 0.25424 0.26766 Eigenvalues --- 0.28137 0.29082 0.32708 0.33447 0.34093 Eigenvalues --- 0.36045 0.36073 0.37080 0.37117 0.58480 Eigenvalues --- 0.59537 0.64696 Eigenvectors required to have negative eigenvalues: D39 D4 A23 D23 A21 1 0.24438 0.22519 0.21708 -0.21675 -0.21223 A33 D40 A10 A20 A6 1 -0.20705 -0.20622 -0.20476 0.20455 0.19656 RFO step: Lambda0=4.233801758D-03 Lambda=-6.71139270D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.02435414 RMS(Int)= 0.00048283 Iteration 2 RMS(Cart)= 0.00048889 RMS(Int)= 0.00022645 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55271 0.00380 0.00000 0.00219 0.00211 2.55482 R2 2.03631 -0.00288 0.00000 -0.00257 -0.00257 2.03375 R3 2.02102 0.00265 0.00000 -0.00677 -0.00677 2.01425 R4 3.45251 0.05239 0.00000 0.14036 0.14024 3.59275 R5 2.04085 -0.00395 0.00000 -0.00336 -0.00336 2.03749 R6 2.68885 -0.00418 0.00000 -0.00895 -0.00912 2.67973 R7 3.34638 0.03619 0.00000 0.11658 0.11683 3.46321 R8 3.43860 0.02208 0.00000 0.08013 0.08028 3.51888 R9 2.55073 0.00231 0.00000 0.00253 0.00242 2.55315 R10 2.04102 -0.00395 0.00000 -0.00333 -0.00333 2.03769 R11 2.03561 -0.00292 0.00000 -0.00284 -0.00284 2.03278 R12 2.02028 -0.00167 0.00000 -0.00662 -0.00660 2.01368 R13 3.59708 0.04798 0.00000 0.13270 0.13250 3.72958 R14 3.51131 0.03701 0.00000 0.11948 0.11969 3.63100 R15 2.53667 0.00131 0.00000 0.00630 0.00646 2.54313 R16 2.01718 -0.00450 0.00000 -0.00729 -0.00729 2.00989 R17 2.04524 -0.00541 0.00000 -0.00508 -0.00508 2.04016 R18 2.03329 -0.00881 0.00000 -0.00366 -0.00407 2.02923 R19 2.01764 -0.00486 0.00000 -0.00766 -0.00753 2.01011 A1 2.11094 -0.00218 0.00000 -0.00146 -0.00142 2.10952 A2 2.15068 0.00401 0.00000 0.00071 0.00016 2.15084 A3 1.61215 0.01270 0.00000 0.02468 0.02467 1.63682 A4 2.01749 -0.00192 0.00000 -0.00191 -0.00184 2.01565 A5 1.58624 0.00041 0.00000 -0.02690 -0.02678 1.55946 A6 1.59698 -0.01291 0.00000 0.02780 0.02767 1.62464 A7 2.06410 0.00138 0.00000 0.00219 0.00228 2.06638 A8 2.16945 -0.00225 0.00000 -0.01046 -0.01089 2.15856 A9 2.04394 0.00053 0.00000 0.00583 0.00591 2.04986 A10 1.52936 0.01059 0.00000 -0.02995 -0.02998 1.49937 A11 1.88381 0.00605 0.00000 -0.03622 -0.03610 1.84771 A12 2.16786 -0.00124 0.00000 -0.01045 -0.01092 2.15694 A13 2.04361 -0.00006 0.00000 0.00556 0.00569 2.04930 A14 2.06628 0.00110 0.00000 0.00267 0.00277 2.06906 A15 2.12069 -0.00221 0.00000 -0.00114 -0.00115 2.11954 A16 2.12957 0.00288 0.00000 -0.00197 -0.00282 2.12675 A17 1.63375 0.01294 0.00000 0.01917 0.01930 1.65305 A18 2.02847 -0.00102 0.00000 -0.00002 0.00029 2.02877 A19 1.59741 -0.00139 0.00000 -0.02959 -0.02970 1.56771 A20 1.56721 -0.00873 0.00000 0.04063 0.04056 1.60777 A21 1.55428 0.00815 0.00000 -0.04081 -0.04089 1.51339 A22 1.78855 -0.00359 0.00000 -0.01969 -0.01953 1.76901 A23 1.61105 -0.00251 0.00000 0.04872 0.04866 1.65971 A24 1.38705 0.00299 0.00000 -0.00054 -0.00066 1.38639 A25 2.17499 -0.00222 0.00000 0.00261 0.00259 2.17758 A26 2.10371 0.00072 0.00000 -0.00651 -0.00665 2.09706 A27 1.99912 0.00195 0.00000 0.00068 0.00033 1.99945 A28 1.79222 -0.00177 0.00000 -0.01359 -0.01332 1.77890 A29 1.65238 -0.00248 0.00000 0.04159 0.04152 1.69390 A30 2.09753 0.00240 0.00000 -0.00570 -0.00602 2.09150 A31 2.17179 -0.00054 0.00000 0.00242 0.00233 2.17412 A32 2.01116 -0.00132 0.00000 0.00151 0.00163 2.01280 A33 1.51347 0.00336 0.00000 -0.04634 -0.04620 1.46726 A34 1.47964 0.00456 0.00000 -0.04044 -0.04028 1.43936 D1 -0.01561 -0.00260 0.00000 -0.00535 -0.00538 -0.02099 D2 -3.03926 0.00086 0.00000 0.01938 0.01924 -3.02002 D3 -3.05589 -0.00141 0.00000 0.02760 0.02762 -3.02828 D4 0.20364 0.00206 0.00000 0.05233 0.05224 0.25588 D5 1.59804 0.00538 0.00000 -0.02201 -0.02195 1.57609 D6 -1.42562 0.00884 0.00000 0.00272 0.00268 -1.42294 D7 -1.51690 -0.00750 0.00000 -0.04822 -0.04809 -1.56499 D8 -2.01853 -0.00142 0.00000 -0.02672 -0.02722 -2.04575 D9 1.72101 -0.00633 0.00000 -0.01691 -0.01673 1.70428 D10 1.21938 -0.00025 0.00000 0.00460 0.00413 1.22352 D11 0.12054 -0.00052 0.00000 -0.00033 -0.00017 0.12037 D12 -0.38109 0.00556 0.00000 0.02118 0.02069 -0.36040 D13 1.95130 0.00207 0.00000 -0.00382 -0.00349 1.94782 D14 -2.21961 0.00045 0.00000 -0.00577 -0.00577 -2.22538 D15 -0.20145 -0.00183 0.00000 -0.00784 -0.00823 -0.20968 D16 -0.01331 -0.00102 0.00000 -0.00248 -0.00238 -0.01570 D17 3.01440 -0.00299 0.00000 -0.02545 -0.02535 2.98905 D18 -3.03822 0.00235 0.00000 0.02221 0.02224 -3.01598 D19 -0.01050 0.00038 0.00000 -0.00076 -0.00073 -0.01123 D20 2.00637 -0.00474 0.00000 0.00377 0.00338 2.00976 D21 -0.20787 -0.00284 0.00000 -0.00937 -0.00979 -0.21766 D22 3.02926 0.00110 0.00000 -0.01763 -0.01761 3.01165 D23 -0.21748 -0.00308 0.00000 -0.05443 -0.05428 -0.27176 D24 1.38850 -0.00503 0.00000 0.00548 0.00556 1.39406 D25 0.00292 0.00317 0.00000 0.00546 0.00543 0.00835 D26 3.03937 -0.00102 0.00000 -0.03135 -0.03123 3.00813 D27 -1.63784 -0.00296 0.00000 0.02856 0.02861 -1.60923 D28 1.49879 0.01154 0.00000 0.05527 0.05506 1.55384 D29 -1.74272 0.00748 0.00000 0.02024 0.02012 -1.72260 D30 -0.14402 0.00162 0.00000 0.00727 0.00701 -0.13702 D31 -1.87765 -0.00231 0.00000 -0.00434 -0.00496 -1.88261 D32 2.28144 -0.00088 0.00000 -0.00186 -0.00219 2.27926 D33 0.25290 0.00040 0.00000 -0.00271 -0.00262 0.25028 D34 -1.94433 0.00498 0.00000 -0.01534 -0.01514 -1.95948 D35 0.25903 0.00114 0.00000 -0.00199 -0.00192 0.25711 D36 2.25812 0.00347 0.00000 -0.01033 -0.01010 2.24802 D37 -0.05381 -0.00114 0.00000 0.00574 0.00559 -0.04821 D38 -1.44890 0.00234 0.00000 0.02264 0.02257 -1.42633 D39 1.77548 -0.00591 0.00000 0.04958 0.04960 1.82508 D40 -1.82884 0.00556 0.00000 -0.04232 -0.04251 -1.87135 D41 3.05926 0.00904 0.00000 -0.02542 -0.02554 3.03372 D42 0.00045 0.00079 0.00000 0.00153 0.00150 0.00195 D43 1.43013 0.00044 0.00000 -0.00728 -0.00732 1.42281 D44 0.03504 0.00392 0.00000 0.00962 0.00965 0.04469 D45 -3.02377 -0.00433 0.00000 0.03656 0.03669 -2.98708 D46 -0.14458 0.00145 0.00000 0.00665 0.00634 -0.13824 D47 1.72099 -0.00540 0.00000 0.01862 0.01893 1.73991 D48 -1.53172 -0.00062 0.00000 -0.01499 -0.01495 -1.54667 D49 0.12151 -0.00005 0.00000 0.00035 0.00061 0.12211 D50 -1.77843 0.00422 0.00000 -0.01468 -0.01512 -1.79355 D51 1.44227 -0.00382 0.00000 0.01138 0.01115 1.45342 Item Value Threshold Converged? Maximum Force 0.052395 0.000450 NO RMS Force 0.009921 0.000300 NO Maximum Displacement 0.119886 0.001800 NO RMS Displacement 0.024493 0.001200 NO Predicted change in Energy=-2.130803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041139 -0.815395 1.460854 2 6 0 -0.122609 -1.569060 2.580285 3 1 0 0.057367 0.254579 1.521561 4 1 0 -0.187196 -1.207686 0.480594 5 1 0 -0.066719 -1.074345 3.536651 6 6 0 -0.110219 -2.987053 2.576157 7 6 0 -0.033254 -3.730487 1.450648 8 1 0 -0.034902 -3.485693 3.529266 9 1 0 0.092521 -4.798053 1.490855 10 1 0 -0.219855 -3.314019 0.487722 11 6 0 1.651723 -2.882497 0.433675 12 6 0 1.615386 -1.538258 0.486511 13 1 0 1.917863 -3.514439 1.246720 14 1 0 1.538501 -3.391307 -0.511756 15 1 0 1.432293 -0.973220 -0.408085 16 1 0 1.851113 -0.961558 1.348672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351952 0.000000 3 H 1.076212 2.116352 0.000000 4 H 1.065897 2.131541 1.811531 0.000000 5 H 2.092042 1.078193 2.417027 3.061336 0.000000 6 C 2.442288 1.418053 3.412980 2.750174 2.140768 7 C 2.915121 2.440458 3.986727 2.707255 3.377517 8 H 3.377700 2.140500 4.246060 3.808794 2.411569 9 H 3.985013 3.414606 5.052847 3.740267 4.251662 10 H 2.687387 2.726382 3.725663 2.106598 3.786232 11 C 2.862480 3.079173 3.683302 2.487733 3.981320 12 C 2.053279 2.721299 2.590949 1.832652 3.513979 13 H 3.341913 3.118721 4.212182 3.215483 3.890553 14 H 3.608571 3.954819 4.429517 2.954824 4.933015 15 H 2.385130 3.420980 2.668604 1.862114 4.221161 16 H 1.901201 2.404477 2.174029 2.229089 2.911709 6 7 8 9 10 6 C 0.000000 7 C 1.351070 0.000000 8 H 1.078300 2.092983 0.000000 9 H 2.121015 1.075701 2.427683 0.000000 10 H 2.116716 1.065594 3.051994 1.818299 0.000000 11 C 2.775896 2.143005 3.576483 2.686651 1.921441 12 C 3.073002 2.907481 3.971688 3.735517 2.553711 13 H 2.481664 1.973606 3.004019 2.244803 2.277298 14 H 3.523763 2.537023 4.337553 2.842577 2.024043 15 H 3.916703 3.633901 4.895703 4.475523 3.001900 16 H 3.075089 3.350852 3.831879 4.222743 3.250264 11 12 13 14 15 11 C 0.000000 12 C 1.345767 0.000000 13 H 1.063590 2.138855 0.000000 14 H 1.079605 2.106238 1.803140 0.000000 15 H 2.098106 1.073821 3.071148 2.422638 0.000000 16 H 2.137050 1.063707 2.555788 3.076134 1.806029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128923 -1.474034 0.442146 2 6 0 -1.168562 -0.875921 -0.181702 3 1 0 0.049893 -2.529241 0.329030 4 1 0 0.485977 -0.978783 1.158219 5 1 0 -1.803563 -1.477867 -0.811730 6 6 0 -1.378399 0.526486 -0.191493 7 6 0 -0.569626 1.407577 0.436961 8 1 0 -2.153598 0.908033 -0.836643 9 1 0 -0.690784 2.468992 0.311061 10 1 0 0.132975 1.097953 1.175863 11 6 0 1.376998 0.854388 -0.268097 12 6 0 1.522858 -0.483451 -0.269414 13 1 0 0.805992 1.402915 -0.978234 14 1 0 1.966518 1.463510 0.400469 15 1 0 2.197407 -0.947974 0.425060 16 1 0 1.083113 -1.137799 -0.983505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5227542 3.9809230 2.3913173 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 232.4220279767 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= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998216 -0.001237 0.004280 0.059547 Ang= -6.85 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=4724441. 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) = -231.535611022 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.9996 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 -0.043723924 0.000940201 0.012877439 2 6 -0.012668505 0.001687133 0.005950382 3 1 0.001008804 -0.001966484 -0.000433851 4 1 -0.036632081 0.007211338 0.008412084 5 1 0.000431223 -0.001569798 -0.002253535 6 6 -0.008587114 -0.002945142 0.005010831 7 6 -0.033161620 0.000991368 0.009003318 8 1 0.000617372 0.001717474 -0.002208340 9 1 0.000891767 0.002026461 -0.000428149 10 1 -0.027230619 -0.008108742 0.004075482 11 6 0.040136630 -0.003383606 -0.011346545 12 6 0.047414893 -0.001045538 -0.011268213 13 1 0.028281753 0.007817458 -0.006711116 14 1 0.000661186 0.003285676 0.002273956 15 1 0.008754915 -0.000949126 -0.002437329 16 1 0.033805322 -0.005708673 -0.010516415 ------------------------------------------------------------------- Cartesian Forces: Max 0.047414893 RMS 0.016008071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043205229 RMS 0.008074562 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 --- -0.00614 0.00515 0.01348 0.01479 0.01548 Eigenvalues --- 0.01683 0.01934 0.02185 0.02212 0.02393 Eigenvalues --- 0.02601 0.02719 0.03214 0.03943 0.04621 Eigenvalues --- 0.05004 0.05931 0.06672 0.06869 0.07459 Eigenvalues --- 0.08915 0.09404 0.10084 0.11451 0.14009 Eigenvalues --- 0.15083 0.15294 0.19263 0.25289 0.26595 Eigenvalues --- 0.28082 0.29013 0.32661 0.33355 0.34091 Eigenvalues --- 0.36039 0.36069 0.37079 0.37116 0.58360 Eigenvalues --- 0.59464 0.64676 Eigenvectors required to have negative eigenvalues: D39 D4 A23 D23 A21 1 -0.24944 -0.22807 -0.21710 0.21413 0.20665 A33 A10 D40 D45 A20 1 0.20608 0.20289 0.20256 -0.20239 -0.19768 RFO step: Lambda0=3.321463401D-03 Lambda=-5.42107529D-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)= 0.02380665 RMS(Int)= 0.00045211 Iteration 2 RMS(Cart)= 0.00046143 RMS(Int)= 0.00020519 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55482 0.00243 0.00000 0.00289 0.00282 2.55764 R2 2.03375 -0.00189 0.00000 -0.00170 -0.00170 2.03204 R3 2.01425 0.00261 0.00000 -0.00365 -0.00368 2.01057 R4 3.59275 0.04321 0.00000 0.13722 0.13713 3.72988 R5 2.03749 -0.00270 0.00000 -0.00239 -0.00239 2.03510 R6 2.67973 -0.00181 0.00000 -0.00751 -0.00763 2.67210 R7 3.46321 0.03066 0.00000 0.11573 0.11594 3.57915 R8 3.51888 0.01904 0.00000 0.07971 0.07984 3.59873 R9 2.55315 0.00137 0.00000 0.00287 0.00281 2.55597 R10 2.03769 -0.00270 0.00000 -0.00233 -0.00233 2.03537 R11 2.03278 -0.00192 0.00000 -0.00184 -0.00184 2.03094 R12 2.01368 -0.00058 0.00000 -0.00325 -0.00324 2.01044 R13 3.72958 0.03954 0.00000 0.13400 0.13382 3.86340 R14 3.63100 0.03138 0.00000 0.11932 0.11949 3.75049 R15 2.54313 0.00042 0.00000 0.00607 0.00619 2.54932 R16 2.00989 -0.00233 0.00000 -0.00367 -0.00364 2.00625 R17 2.04016 -0.00361 0.00000 -0.00339 -0.00339 2.03676 R18 2.02923 -0.00585 0.00000 -0.00186 -0.00221 2.02701 R19 2.01011 -0.00264 0.00000 -0.00315 -0.00304 2.00708 A1 2.10952 -0.00150 0.00000 -0.00056 -0.00051 2.10901 A2 2.15084 0.00284 0.00000 -0.00104 -0.00165 2.14920 A3 1.63682 0.00898 0.00000 0.02202 0.02199 1.65881 A4 2.01565 -0.00141 0.00000 -0.00201 -0.00191 2.01374 A5 1.55946 0.00073 0.00000 -0.02664 -0.02651 1.53295 A6 1.62464 -0.00977 0.00000 0.03088 0.03078 1.65542 A7 2.06638 0.00098 0.00000 0.00202 0.00211 2.06849 A8 2.15856 -0.00136 0.00000 -0.01002 -0.01045 2.14811 A9 2.04986 0.00006 0.00000 0.00512 0.00521 2.05507 A10 1.49937 0.00815 0.00000 -0.03318 -0.03324 1.46614 A11 1.84771 0.00454 0.00000 -0.03833 -0.03826 1.80945 A12 2.15694 -0.00067 0.00000 -0.00960 -0.01002 2.14693 A13 2.04930 -0.00032 0.00000 0.00460 0.00470 2.05400 A14 2.06906 0.00082 0.00000 0.00232 0.00241 2.07146 A15 2.11954 -0.00158 0.00000 -0.00097 -0.00101 2.11853 A16 2.12675 0.00194 0.00000 -0.00195 -0.00266 2.12409 A17 1.65305 0.00925 0.00000 0.01358 0.01366 1.66671 A18 2.02877 -0.00072 0.00000 -0.00117 -0.00092 2.02784 A19 1.56771 -0.00071 0.00000 -0.02660 -0.02666 1.54105 A20 1.60777 -0.00636 0.00000 0.04240 0.04231 1.65008 A21 1.51339 0.00599 0.00000 -0.04289 -0.04294 1.47044 A22 1.76901 -0.00227 0.00000 -0.01718 -0.01707 1.75195 A23 1.65971 -0.00174 0.00000 0.05159 0.05154 1.71125 A24 1.38639 0.00175 0.00000 -0.00432 -0.00441 1.38198 A25 2.17758 -0.00206 0.00000 0.00050 0.00036 2.17794 A26 2.09706 0.00086 0.00000 -0.00537 -0.00552 2.09154 A27 1.99945 0.00165 0.00000 0.00039 0.00010 1.99955 A28 1.77890 -0.00099 0.00000 -0.01087 -0.01062 1.76828 A29 1.69390 -0.00177 0.00000 0.04361 0.04356 1.73746 A30 2.09150 0.00217 0.00000 -0.00409 -0.00441 2.08709 A31 2.17412 -0.00062 0.00000 -0.00036 -0.00059 2.17353 A32 2.01280 -0.00099 0.00000 0.00169 0.00182 2.01461 A33 1.46726 0.00235 0.00000 -0.04901 -0.04889 1.41838 A34 1.43936 0.00325 0.00000 -0.04263 -0.04250 1.39685 D1 -0.02099 -0.00198 0.00000 -0.00477 -0.00481 -0.02580 D2 -3.02002 0.00069 0.00000 0.01909 0.01896 -3.00106 D3 -3.02828 -0.00124 0.00000 0.02896 0.02895 -2.99933 D4 0.25588 0.00143 0.00000 0.05282 0.05272 0.30859 D5 1.57609 0.00414 0.00000 -0.02272 -0.02265 1.55344 D6 -1.42294 0.00681 0.00000 0.00114 0.00111 -1.42183 D7 -1.56499 -0.00520 0.00000 -0.04632 -0.04616 -1.61115 D8 -2.04575 -0.00064 0.00000 -0.02653 -0.02697 -2.07273 D9 1.70428 -0.00447 0.00000 -0.01435 -0.01419 1.69009 D10 1.22352 0.00008 0.00000 0.00544 0.00499 1.22851 D11 0.12037 -0.00053 0.00000 0.00058 0.00071 0.12108 D12 -0.36040 0.00402 0.00000 0.02037 0.01990 -0.34050 D13 1.94782 0.00145 0.00000 -0.00426 -0.00398 1.94384 D14 -2.22538 0.00024 0.00000 -0.00611 -0.00610 -2.23148 D15 -0.20968 -0.00126 0.00000 -0.00916 -0.00957 -0.21925 D16 -0.01570 -0.00084 0.00000 -0.00177 -0.00171 -0.01741 D17 2.98905 -0.00228 0.00000 -0.02461 -0.02455 2.96450 D18 -3.01598 0.00174 0.00000 0.02210 0.02211 -2.99387 D19 -0.01123 0.00030 0.00000 -0.00075 -0.00073 -0.01196 D20 2.00976 -0.00367 0.00000 0.00125 0.00088 2.01064 D21 -0.21766 -0.00205 0.00000 -0.01068 -0.01114 -0.22880 D22 3.01165 0.00096 0.00000 -0.01781 -0.01780 2.99385 D23 -0.27176 -0.00231 0.00000 -0.05334 -0.05321 -0.32497 D24 1.39406 -0.00372 0.00000 0.00525 0.00530 1.39937 D25 0.00835 0.00250 0.00000 0.00513 0.00510 0.01346 D26 3.00813 -0.00077 0.00000 -0.03040 -0.03031 2.97782 D27 -1.60923 -0.00218 0.00000 0.02818 0.02820 -1.58103 D28 1.55384 0.00845 0.00000 0.04929 0.04912 1.60296 D29 -1.72260 0.00526 0.00000 0.01552 0.01545 -1.70715 D30 -0.13702 0.00130 0.00000 0.00672 0.00648 -0.13054 D31 -1.88261 -0.00195 0.00000 -0.00737 -0.00787 -1.89047 D32 2.27926 -0.00072 0.00000 -0.00452 -0.00481 2.27444 D33 0.25028 0.00012 0.00000 -0.00292 -0.00281 0.24747 D34 -1.95948 0.00396 0.00000 -0.01454 -0.01438 -1.97386 D35 0.25711 0.00064 0.00000 -0.00209 -0.00199 0.25512 D36 2.24802 0.00262 0.00000 -0.01024 -0.01010 2.23792 D37 -0.04821 -0.00087 0.00000 0.00778 0.00765 -0.04057 D38 -1.42633 0.00220 0.00000 0.02366 0.02360 -1.40272 D39 1.82508 -0.00421 0.00000 0.05533 0.05532 1.88041 D40 -1.87135 0.00389 0.00000 -0.04510 -0.04526 -1.91661 D41 3.03372 0.00696 0.00000 -0.02922 -0.02931 3.00441 D42 0.00195 0.00055 0.00000 0.00245 0.00242 0.00436 D43 1.42281 0.00001 0.00000 -0.00771 -0.00776 1.41505 D44 0.04469 0.00308 0.00000 0.00817 0.00820 0.05289 D45 -2.98708 -0.00333 0.00000 0.03984 0.03992 -2.94716 D46 -0.13824 0.00116 0.00000 0.00596 0.00566 -0.13258 D47 1.73991 -0.00365 0.00000 0.02356 0.02378 1.76370 D48 -1.54667 -0.00001 0.00000 -0.01243 -0.01241 -1.55908 D49 0.12211 -0.00016 0.00000 0.00142 0.00165 0.12377 D50 -1.79355 0.00271 0.00000 -0.01848 -0.01884 -1.81238 D51 1.45342 -0.00362 0.00000 0.01223 0.01205 1.46547 Item Value Threshold Converged? Maximum Force 0.043205 0.000450 NO RMS Force 0.008075 0.000300 NO Maximum Displacement 0.117611 0.001800 NO RMS Displacement 0.023915 0.001200 NO Predicted change in Energy=-1.718235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051598 -0.826830 1.462654 2 6 0 -0.144284 -1.571578 2.588963 3 1 0 0.063778 0.240950 1.515827 4 1 0 -0.233757 -1.217938 0.490112 5 1 0 -0.075690 -1.073869 3.541513 6 6 0 -0.130790 -2.985513 2.582507 7 6 0 -0.043694 -3.716391 1.447762 8 1 0 -0.041216 -3.489436 3.530196 9 1 0 0.099427 -4.781134 1.477437 10 1 0 -0.269831 -3.299437 0.495473 11 6 0 1.670382 -2.885672 0.438036 12 6 0 1.633004 -1.537986 0.485634 13 1 0 1.979588 -3.511658 1.237825 14 1 0 1.543662 -3.392674 -0.504599 15 1 0 1.428544 -0.982013 -0.408608 16 1 0 1.913350 -0.957311 1.329599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353445 0.000000 3 H 1.075311 2.116641 0.000000 4 H 1.063948 2.130315 1.808030 0.000000 5 H 2.093625 1.076927 2.419009 3.058887 0.000000 6 C 2.433157 1.414014 3.403781 2.740992 2.139419 7 C 2.889611 2.431601 3.959386 2.682440 3.371608 8 H 3.371100 2.138860 4.240813 3.799854 2.415840 9 H 3.957214 3.405309 5.022357 3.712437 4.246750 10 H 2.663991 2.717344 3.699562 2.081818 3.777460 11 C 2.872958 3.105856 3.676761 2.531757 3.995368 12 C 2.073209 2.753884 2.586191 1.894003 3.531776 13 H 3.374102 3.178099 4.222521 3.274007 3.933696 14 H 3.605343 3.966822 4.413095 2.979622 4.936617 15 H 2.390925 3.436103 2.657381 1.904364 4.227837 16 H 1.973765 2.489414 2.211657 2.320072 2.976983 6 7 8 9 10 6 C 0.000000 7 C 1.352559 0.000000 8 H 1.077069 2.094767 0.000000 9 H 2.120951 1.074728 2.429420 0.000000 10 H 2.115087 1.063881 3.049248 1.815498 0.000000 11 C 2.802311 2.155852 3.585465 2.672271 1.984674 12 C 3.098900 2.912466 3.985039 3.722035 2.592989 13 H 2.557087 2.044422 3.055996 2.281226 2.378237 14 H 3.535505 2.536968 4.335986 2.818174 2.073064 15 H 3.923302 3.618068 4.895053 4.444889 3.012025 16 H 3.140365 3.384746 3.882604 4.234831 3.308716 11 12 13 14 15 11 C 0.000000 12 C 1.349044 0.000000 13 H 1.061663 2.140396 0.000000 14 H 1.077809 2.104379 1.800064 0.000000 15 H 2.097429 1.072650 3.068142 2.415317 0.000000 16 H 2.138339 1.062099 2.556853 3.071148 1.804718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211654 -1.455993 0.443186 2 6 0 -1.224000 -0.817734 -0.188948 3 1 0 -0.066287 -2.514496 0.321806 4 1 0 0.388299 -0.996216 1.191950 5 1 0 -1.867452 -1.389264 -0.836323 6 6 0 -1.362923 0.589409 -0.198034 7 6 0 -0.506456 1.418540 0.441045 8 1 0 -2.097474 1.015477 -0.860588 9 1 0 -0.555341 2.483977 0.308777 10 1 0 0.137514 1.070335 1.212991 11 6 0 1.431255 0.791619 -0.266022 12 6 0 1.516267 -0.554742 -0.264085 13 1 0 0.934757 1.366113 -1.008030 14 1 0 2.029920 1.367716 0.420552 15 1 0 2.143596 -1.044679 0.454941 16 1 0 1.097533 -1.185553 -1.008929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470005 3.8994171 2.3788913 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 231.7072713990 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= 5.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.000741 0.004239 0.024093 Ang= -2.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724382. 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) = -231.552906971 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.9999 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 -0.035645884 0.001324246 0.010177539 2 6 -0.008605197 0.002089785 0.003610903 3 1 -0.000042327 -0.001220212 -0.000241401 4 1 -0.031960840 0.005614212 0.006298821 5 1 0.000306167 -0.001228266 -0.001442294 6 6 -0.005620839 -0.003242226 0.003397985 7 6 -0.026751345 0.000675970 0.006753314 8 1 0.000457742 0.001323161 -0.001427487 9 1 -0.000109771 0.001244635 -0.000322716 10 1 -0.023449541 -0.006638253 0.002167671 11 6 0.032113713 -0.001934142 -0.008894145 12 6 0.037982812 -0.001947825 -0.008155000 13 1 0.024708072 0.006291173 -0.003599432 14 1 -0.000157191 0.002107221 0.001633399 15 1 0.007960928 -0.000020993 -0.002712054 16 1 0.028813501 -0.004438487 -0.007245102 ------------------------------------------------------------------- Cartesian Forces: Max 0.037982812 RMS 0.013114424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035183755 RMS 0.006496504 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 --- -0.00561 0.00513 0.01342 0.01472 0.01533 Eigenvalues --- 0.01676 0.01914 0.02179 0.02207 0.02381 Eigenvalues --- 0.02588 0.02705 0.03183 0.03922 0.04513 Eigenvalues --- 0.04898 0.05897 0.06636 0.06842 0.07406 Eigenvalues --- 0.08856 0.09330 0.10023 0.11371 0.13923 Eigenvalues --- 0.15009 0.15217 0.19192 0.25115 0.26374 Eigenvalues --- 0.28013 0.28953 0.32609 0.33317 0.34089 Eigenvalues --- 0.36035 0.36065 0.37077 0.37115 0.58258 Eigenvalues --- 0.59381 0.64603 Eigenvectors required to have negative eigenvalues: D39 D4 A23 D23 D45 1 -0.25404 -0.22740 -0.21901 0.21354 -0.20859 A33 D40 A21 A10 A20 1 0.20735 0.20734 0.20682 0.20188 -0.19677 RFO step: Lambda0=1.428346791D-03 Lambda=-4.27766040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.02240044 RMS(Int)= 0.00033139 Iteration 2 RMS(Cart)= 0.00031892 RMS(Int)= 0.00013201 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55764 0.00155 0.00000 0.00015 0.00013 2.55777 R2 2.03204 -0.00123 0.00000 -0.00108 -0.00108 2.03097 R3 2.01057 0.00204 0.00000 -0.00250 -0.00255 2.00802 R4 3.72988 0.03518 0.00000 0.14548 0.14539 3.87527 R5 2.03510 -0.00182 0.00000 -0.00166 -0.00166 2.03344 R6 2.67210 -0.00028 0.00000 -0.00050 -0.00054 2.67156 R7 3.57915 0.02566 0.00000 0.12198 0.12207 3.70122 R8 3.59873 0.01615 0.00000 0.08298 0.08316 3.68189 R9 2.55597 0.00096 0.00000 0.00091 0.00090 2.55686 R10 2.03537 -0.00184 0.00000 -0.00169 -0.00169 2.03368 R11 2.03094 -0.00126 0.00000 -0.00116 -0.00116 2.02978 R12 2.01044 -0.00023 0.00000 -0.00210 -0.00213 2.00832 R13 3.86340 0.03207 0.00000 0.13771 0.13765 4.00104 R14 3.75049 0.02617 0.00000 0.12404 0.12410 3.87459 R15 2.54932 0.00046 0.00000 0.00361 0.00365 2.55298 R16 2.00625 -0.00113 0.00000 -0.00080 -0.00078 2.00547 R17 2.03676 -0.00240 0.00000 -0.00257 -0.00257 2.03419 R18 2.02701 -0.00369 0.00000 -0.00027 -0.00055 2.02646 R19 2.00708 -0.00162 0.00000 -0.00207 -0.00198 2.00509 A1 2.10901 -0.00098 0.00000 -0.00086 -0.00085 2.10816 A2 2.14920 0.00192 0.00000 -0.00188 -0.00218 2.14702 A3 1.65881 0.00594 0.00000 0.01217 0.01210 1.67091 A4 2.01374 -0.00098 0.00000 -0.00105 -0.00107 2.01266 A5 1.53295 0.00104 0.00000 -0.01374 -0.01363 1.51932 A6 1.65542 -0.00713 0.00000 0.02412 0.02407 1.67949 A7 2.06849 0.00069 0.00000 0.00184 0.00190 2.07039 A8 2.14811 -0.00064 0.00000 -0.00535 -0.00561 2.14250 A9 2.05507 -0.00033 0.00000 0.00107 0.00114 2.05620 A10 1.46614 0.00598 0.00000 -0.02638 -0.02645 1.43969 A11 1.80945 0.00312 0.00000 -0.03298 -0.03294 1.77651 A12 2.14693 -0.00016 0.00000 -0.00515 -0.00539 2.14153 A13 2.05400 -0.00054 0.00000 0.00112 0.00118 2.05518 A14 2.07146 0.00056 0.00000 0.00186 0.00192 2.07338 A15 2.11853 -0.00113 0.00000 -0.00208 -0.00215 2.11639 A16 2.12409 0.00125 0.00000 -0.00139 -0.00179 2.12230 A17 1.66671 0.00614 0.00000 0.00500 0.00504 1.67175 A18 2.02784 -0.00050 0.00000 -0.00129 -0.00127 2.02657 A19 1.54105 -0.00006 0.00000 -0.01356 -0.01359 1.52746 A20 1.65008 -0.00429 0.00000 0.03630 0.03623 1.68631 A21 1.47044 0.00411 0.00000 -0.03645 -0.03650 1.43394 A22 1.75195 -0.00122 0.00000 -0.00981 -0.00967 1.74228 A23 1.71125 -0.00100 0.00000 0.04458 0.04460 1.75585 A24 1.38198 0.00075 0.00000 -0.00901 -0.00909 1.37289 A25 2.17794 -0.00202 0.00000 -0.00589 -0.00612 2.17182 A26 2.09154 0.00101 0.00000 -0.00092 -0.00102 2.09053 A27 1.99955 0.00140 0.00000 0.00209 0.00201 2.00156 A28 1.76828 -0.00045 0.00000 -0.00618 -0.00604 1.76224 A29 1.73746 -0.00106 0.00000 0.03810 0.03815 1.77561 A30 2.08709 0.00202 0.00000 0.00027 0.00007 2.08716 A31 2.17353 -0.00072 0.00000 -0.00425 -0.00451 2.16902 A32 2.01461 -0.00076 0.00000 0.00084 0.00099 2.01560 A33 1.41838 0.00141 0.00000 -0.04250 -0.04246 1.37592 A34 1.39685 0.00214 0.00000 -0.03678 -0.03676 1.36010 D1 -0.02580 -0.00150 0.00000 -0.00522 -0.00525 -0.03105 D2 -3.00106 0.00049 0.00000 0.01212 0.01207 -2.98899 D3 -2.99933 -0.00105 0.00000 0.02296 0.02291 -2.97642 D4 0.30859 0.00093 0.00000 0.04030 0.04023 0.34882 D5 1.55344 0.00318 0.00000 -0.01408 -0.01403 1.53941 D6 -1.42183 0.00517 0.00000 0.00326 0.00329 -1.41853 D7 -1.61115 -0.00329 0.00000 -0.03113 -0.03094 -1.64208 D8 -2.07273 0.00007 0.00000 -0.01392 -0.01424 -2.08696 D9 1.69009 -0.00285 0.00000 -0.00438 -0.00422 1.68586 D10 1.22851 0.00051 0.00000 0.01283 0.01248 1.24098 D11 0.12108 -0.00055 0.00000 -0.00048 -0.00038 0.12070 D12 -0.34050 0.00282 0.00000 0.01673 0.01632 -0.32418 D13 1.94384 0.00092 0.00000 -0.00377 -0.00375 1.94009 D14 -2.23148 0.00006 0.00000 -0.00563 -0.00569 -2.23717 D15 -0.21925 -0.00083 0.00000 -0.00777 -0.00804 -0.22729 D16 -0.01741 -0.00067 0.00000 -0.00169 -0.00169 -0.01910 D17 2.96450 -0.00164 0.00000 -0.01749 -0.01748 2.94702 D18 -2.99387 0.00121 0.00000 0.01544 0.01542 -2.97845 D19 -0.01196 0.00025 0.00000 -0.00036 -0.00037 -0.01233 D20 2.01064 -0.00279 0.00000 -0.00156 -0.00175 2.00889 D21 -0.22880 -0.00144 0.00000 -0.00942 -0.00973 -0.23853 D22 2.99385 0.00092 0.00000 -0.00911 -0.00914 2.98471 D23 -0.32497 -0.00171 0.00000 -0.04216 -0.04211 -0.36708 D24 1.39937 -0.00265 0.00000 0.00401 0.00399 1.40336 D25 0.01346 0.00198 0.00000 0.00691 0.00688 0.02034 D26 2.97782 -0.00064 0.00000 -0.02614 -0.02609 2.95173 D27 -1.58103 -0.00158 0.00000 0.02003 0.02001 -1.56101 D28 1.60296 0.00584 0.00000 0.03504 0.03492 1.63788 D29 -1.70715 0.00328 0.00000 0.00355 0.00347 -1.70369 D30 -0.13054 0.00105 0.00000 0.00616 0.00596 -0.12458 D31 -1.89047 -0.00159 0.00000 -0.00802 -0.00821 -1.89868 D32 2.27444 -0.00060 0.00000 -0.00476 -0.00487 2.26958 D33 0.24747 -0.00007 0.00000 -0.00267 -0.00262 0.24485 D34 -1.97386 0.00315 0.00000 -0.00772 -0.00773 -1.98159 D35 0.25512 0.00027 0.00000 -0.00194 -0.00189 0.25323 D36 2.23792 0.00190 0.00000 -0.00699 -0.00703 2.23089 D37 -0.04057 -0.00064 0.00000 0.00620 0.00611 -0.03445 D38 -1.40272 0.00202 0.00000 0.02107 0.02110 -1.38162 D39 1.88041 -0.00271 0.00000 0.04876 0.04876 1.92917 D40 -1.91661 0.00243 0.00000 -0.04097 -0.04105 -1.95766 D41 3.00441 0.00509 0.00000 -0.02609 -0.02606 2.97835 D42 0.00436 0.00036 0.00000 0.00160 0.00160 0.00596 D43 1.41505 -0.00033 0.00000 -0.00981 -0.00989 1.40516 D44 0.05289 0.00232 0.00000 0.00506 0.00510 0.05799 D45 -2.94716 -0.00241 0.00000 0.03276 0.03275 -2.91441 D46 -0.13258 0.00096 0.00000 0.00550 0.00526 -0.12733 D47 1.76370 -0.00216 0.00000 0.02554 0.02546 1.78916 D48 -1.55908 0.00047 0.00000 -0.00440 -0.00452 -1.56359 D49 0.12377 -0.00025 0.00000 0.00049 0.00068 0.12444 D50 -1.81238 0.00150 0.00000 -0.02017 -0.02025 -1.83264 D51 1.46547 -0.00326 0.00000 0.00652 0.00643 1.47190 Item Value Threshold Converged? Maximum Force 0.035184 0.000450 NO RMS Force 0.006497 0.000300 NO Maximum Displacement 0.116795 0.001800 NO RMS Displacement 0.022439 0.001200 NO Predicted change in Energy=-1.473866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065865 -0.831725 1.465167 2 6 0 -0.162557 -1.571998 2.594165 3 1 0 0.059502 0.234492 1.515483 4 1 0 -0.278485 -1.219150 0.498830 5 1 0 -0.082257 -1.074797 3.545072 6 6 0 -0.147266 -2.985619 2.585608 7 6 0 -0.056391 -3.708769 1.445653 8 1 0 -0.044370 -3.491393 3.529937 9 1 0 0.096662 -4.771630 1.470533 10 1 0 -0.317404 -3.295711 0.501881 11 6 0 1.691066 -2.888157 0.439769 12 6 0 1.653862 -1.538391 0.483218 13 1 0 2.039945 -3.504637 1.230017 14 1 0 1.549242 -3.396966 -0.498174 15 1 0 1.430032 -0.985941 -0.408213 16 1 0 1.975155 -0.958100 1.311383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353511 0.000000 3 H 1.074740 2.115720 0.000000 4 H 1.062597 2.127998 1.805795 0.000000 5 H 2.094125 1.076049 2.419414 3.055967 0.000000 6 C 2.429255 1.413730 3.399564 2.737203 2.139168 7 C 2.877126 2.428197 3.945582 2.672828 3.368388 8 H 3.367132 2.138624 4.236866 3.795459 2.416941 9 H 3.943260 3.401086 5.006462 3.702035 4.242912 10 H 2.657521 2.715293 3.692124 2.076928 3.774754 11 C 2.892605 3.132030 3.683761 2.582286 4.009471 12 C 2.102633 2.785069 2.598205 1.958602 3.550209 13 H 3.410893 3.232183 4.240841 3.336645 3.970811 14 H 3.611612 3.977855 4.411534 3.012887 4.939848 15 H 2.402300 3.448780 2.658650 1.948370 4.233601 16 H 2.050703 2.567530 2.265757 2.409830 3.039067 6 7 8 9 10 6 C 0.000000 7 C 1.353034 0.000000 8 H 1.076174 2.095623 0.000000 9 H 2.119606 1.074113 2.429000 0.000000 10 H 2.113533 1.062756 3.046631 1.813305 0.000000 11 C 2.827293 2.176882 3.595104 2.674336 2.050344 12 C 3.123872 2.926054 3.997588 3.722030 2.640911 13 H 2.625052 2.117260 3.103897 2.332267 2.476070 14 H 3.543594 2.540422 4.332920 2.806332 2.120078 15 H 3.930592 3.613872 4.894914 4.431593 3.035926 16 H 3.199868 3.422191 3.926581 4.254067 3.372765 11 12 13 14 15 11 C 0.000000 12 C 1.350977 0.000000 13 H 1.061252 2.138432 0.000000 14 H 1.076448 2.104371 1.799729 0.000000 15 H 2.098961 1.072357 3.065880 2.415647 0.000000 16 H 2.136712 1.061049 2.548660 3.066589 1.804147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265844 -1.446336 0.445963 2 6 0 -1.255854 -0.785563 -0.198435 3 1 0 -0.138360 -2.505921 0.319101 4 1 0 0.311274 -1.009124 1.223712 5 1 0 -1.896024 -1.337863 -0.864038 6 6 0 -1.354589 0.624687 -0.207316 7 6 0 -0.478895 1.422891 0.445931 8 1 0 -2.056978 1.073594 -0.887966 9 1 0 -0.487513 2.488343 0.310077 10 1 0 0.115321 1.058396 1.248116 11 6 0 1.469063 0.757289 -0.262058 12 6 0 1.521875 -0.592651 -0.258556 13 1 0 1.032082 1.338770 -1.034834 14 1 0 2.059327 1.317233 0.442776 15 1 0 2.110730 -1.097550 0.481901 16 1 0 1.135608 -1.207785 -1.032011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5452936 3.8177868 2.3593590 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 230.7707640666 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= 5.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.000643 0.004932 0.013225 Ang= -1.62 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=4724297. 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) = -231.567753241 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029275828 0.001919456 0.008811252 2 6 -0.005558954 0.001656140 0.001975373 3 1 -0.000588724 -0.000672351 -0.000120590 4 1 -0.026822096 0.004026125 0.004378205 5 1 0.000260523 -0.000913977 -0.000884961 6 6 -0.003537128 -0.002873928 0.001868026 7 6 -0.022191502 0.000132811 0.006224814 8 1 0.000422813 0.000984700 -0.000874784 9 1 -0.000579952 0.000661170 -0.000276007 10 1 -0.019220469 -0.005031521 0.000589093 11 6 0.026096548 0.000332452 -0.007123614 12 6 0.030366245 -0.003559117 -0.006960307 13 1 0.020686484 0.004971355 -0.001771792 14 1 -0.000839310 0.001277566 0.001194893 15 1 0.007054552 0.000274809 -0.002592030 16 1 0.023726800 -0.003185690 -0.004437571 ------------------------------------------------------------------- Cartesian Forces: Max 0.030366245 RMS 0.010714678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028304359 RMS 0.005212988 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 --- -0.00238 0.00511 0.01338 0.01469 0.01537 Eigenvalues --- 0.01678 0.01958 0.02178 0.02197 0.02388 Eigenvalues --- 0.02590 0.02712 0.03083 0.03890 0.04214 Eigenvalues --- 0.04848 0.05864 0.06522 0.06790 0.07356 Eigenvalues --- 0.08795 0.09204 0.09918 0.11296 0.13742 Eigenvalues --- 0.14952 0.15156 0.19130 0.24933 0.26147 Eigenvalues --- 0.27933 0.28863 0.32553 0.33259 0.34087 Eigenvalues --- 0.36031 0.36061 0.37076 0.37114 0.58187 Eigenvalues --- 0.59315 0.64594 Eigenvectors required to have negative eigenvalues: D39 D4 A23 D45 D23 1 -0.24875 -0.22801 -0.21346 -0.20946 0.20840 A33 D7 A21 A10 D40 1 0.20019 0.19954 0.19815 0.19780 0.19302 RFO step: Lambda0=4.055651475D-03 Lambda=-3.41040409D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.02543628 RMS(Int)= 0.00062338 Iteration 2 RMS(Cart)= 0.00066127 RMS(Int)= 0.00027795 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00027795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55777 0.00082 0.00000 0.00886 0.00876 2.56652 R2 2.03097 -0.00074 0.00000 -0.00089 -0.00089 2.03007 R3 2.00802 0.00221 0.00000 0.00049 0.00042 2.00844 R4 3.87527 0.02830 0.00000 0.11690 0.11679 3.99205 R5 2.03344 -0.00118 0.00000 -0.00125 -0.00125 2.03219 R6 2.67156 0.00014 0.00000 -0.01689 -0.01701 2.65456 R7 3.70122 0.02108 0.00000 0.10332 0.10360 3.80482 R8 3.68189 0.01353 0.00000 0.07421 0.07427 3.75615 R9 2.55686 0.00023 0.00000 0.00755 0.00752 2.56439 R10 2.03368 -0.00119 0.00000 -0.00105 -0.00105 2.03262 R11 2.02978 -0.00074 0.00000 -0.00071 -0.00071 2.02907 R12 2.00832 0.00055 0.00000 0.00165 0.00166 2.00998 R13 4.00104 0.02583 0.00000 0.12310 0.12280 4.12384 R14 3.87459 0.02143 0.00000 0.10593 0.10620 3.98078 R15 2.55298 -0.00059 0.00000 0.01070 0.01082 2.56380 R16 2.00547 -0.00026 0.00000 -0.00118 -0.00106 2.00441 R17 2.03419 -0.00153 0.00000 -0.00148 -0.00148 2.03271 R18 2.02646 -0.00241 0.00000 -0.00146 -0.00179 2.02467 R19 2.00509 -0.00033 0.00000 0.00207 0.00218 2.00727 A1 2.10816 -0.00061 0.00000 0.00142 0.00148 2.10964 A2 2.14702 0.00125 0.00000 -0.00498 -0.00603 2.14099 A3 1.67091 0.00392 0.00000 0.02188 0.02182 1.69273 A4 2.01266 -0.00064 0.00000 -0.00273 -0.00242 2.01024 A5 1.51932 0.00113 0.00000 -0.03738 -0.03718 1.48214 A6 1.67949 -0.00531 0.00000 0.04679 0.04672 1.72621 A7 2.07039 0.00045 0.00000 0.00146 0.00157 2.07197 A8 2.14250 -0.00020 0.00000 -0.01397 -0.01455 2.12795 A9 2.05620 -0.00046 0.00000 0.00817 0.00829 2.06449 A10 1.43969 0.00452 0.00000 -0.05050 -0.05057 1.38912 A11 1.77651 0.00226 0.00000 -0.05153 -0.05149 1.72502 A12 2.14153 0.00016 0.00000 -0.01259 -0.01310 2.12843 A13 2.05518 -0.00061 0.00000 0.00685 0.00693 2.06210 A14 2.07338 0.00036 0.00000 0.00135 0.00142 2.07480 A15 2.11639 -0.00080 0.00000 0.00048 0.00038 2.11676 A16 2.12230 0.00087 0.00000 -0.00304 -0.00379 2.11851 A17 1.67175 0.00411 0.00000 0.00657 0.00658 1.67833 A18 2.02657 -0.00038 0.00000 -0.00334 -0.00298 2.02360 A19 1.52746 0.00032 0.00000 -0.03296 -0.03293 1.49453 A20 1.68631 -0.00320 0.00000 0.05497 0.05481 1.74112 A21 1.43394 0.00301 0.00000 -0.05712 -0.05714 1.37680 A22 1.74228 -0.00066 0.00000 -0.01908 -0.01917 1.72311 A23 1.75585 -0.00066 0.00000 0.06776 0.06776 1.82361 A24 1.37289 0.00015 0.00000 -0.00797 -0.00797 1.36491 A25 2.17182 -0.00176 0.00000 0.00049 0.00005 2.17187 A26 2.09053 0.00099 0.00000 -0.00734 -0.00760 2.08293 A27 2.00156 0.00114 0.00000 -0.00226 -0.00268 1.99888 A28 1.76224 -0.00017 0.00000 -0.01076 -0.01048 1.75176 A29 1.77561 -0.00077 0.00000 0.05661 0.05654 1.83215 A30 2.08716 0.00176 0.00000 -0.00648 -0.00699 2.08018 A31 2.16902 -0.00075 0.00000 -0.00326 -0.00382 2.16520 A32 2.01560 -0.00051 0.00000 0.00298 0.00299 2.01859 A33 1.37592 0.00104 0.00000 -0.06348 -0.06338 1.31254 A34 1.36010 0.00154 0.00000 -0.05561 -0.05554 1.30456 D1 -0.03105 -0.00114 0.00000 -0.00318 -0.00324 -0.03429 D2 -2.98899 0.00026 0.00000 0.02394 0.02375 -2.96524 D3 -2.97642 -0.00104 0.00000 0.03694 0.03687 -2.93955 D4 0.34882 0.00036 0.00000 0.06406 0.06386 0.41268 D5 1.53941 0.00245 0.00000 -0.03368 -0.03357 1.50584 D6 -1.41853 0.00385 0.00000 -0.00656 -0.00658 -1.42511 D7 -1.64208 -0.00192 0.00000 -0.05358 -0.05337 -1.69545 D8 -2.08696 0.00058 0.00000 -0.03551 -0.03595 -2.12292 D9 1.68586 -0.00182 0.00000 -0.01593 -0.01581 1.67006 D10 1.24098 0.00069 0.00000 0.00214 0.00161 1.24259 D11 0.12070 -0.00049 0.00000 0.00381 0.00394 0.12464 D12 -0.32418 0.00201 0.00000 0.02187 0.02135 -0.30283 D13 1.94009 0.00054 0.00000 -0.00626 -0.00579 1.93430 D14 -2.23717 0.00002 0.00000 -0.00807 -0.00791 -2.24508 D15 -0.22729 -0.00048 0.00000 -0.01469 -0.01531 -0.24260 D16 -0.01910 -0.00054 0.00000 -0.00011 -0.00007 -0.01917 D17 2.94702 -0.00114 0.00000 -0.02895 -0.02891 2.91811 D18 -2.97845 0.00076 0.00000 0.02745 0.02746 -2.95099 D19 -0.01233 0.00016 0.00000 -0.00138 -0.00138 -0.01371 D20 2.00889 -0.00215 0.00000 -0.00096 -0.00147 2.00742 D21 -0.23853 -0.00093 0.00000 -0.01633 -0.01708 -0.25561 D22 2.98471 0.00084 0.00000 -0.02635 -0.02628 2.95843 D23 -0.36708 -0.00098 0.00000 -0.06097 -0.06076 -0.42784 D24 1.40336 -0.00194 0.00000 0.00833 0.00836 1.41172 D25 0.02034 0.00154 0.00000 0.00227 0.00225 0.02259 D26 2.95173 -0.00028 0.00000 -0.03236 -0.03223 2.91950 D27 -1.56101 -0.00125 0.00000 0.03695 0.03689 -1.52412 D28 1.63788 0.00387 0.00000 0.04903 0.04891 1.68679 D29 -1.70369 0.00208 0.00000 0.01653 0.01657 -1.68712 D30 -0.12458 0.00082 0.00000 0.00620 0.00596 -0.11862 D31 -1.89868 -0.00127 0.00000 -0.01319 -0.01365 -1.91233 D32 2.26958 -0.00054 0.00000 -0.01070 -0.01115 2.25843 D33 0.24485 -0.00017 0.00000 -0.00423 -0.00400 0.24086 D34 -1.98159 0.00246 0.00000 -0.02131 -0.02108 -2.00267 D35 0.25323 0.00007 0.00000 -0.00307 -0.00278 0.25044 D36 2.23089 0.00135 0.00000 -0.01566 -0.01547 2.21542 D37 -0.03445 -0.00043 0.00000 0.01312 0.01297 -0.02148 D38 -1.38162 0.00174 0.00000 0.02712 0.02701 -1.35461 D39 1.92917 -0.00193 0.00000 0.07667 0.07656 2.00573 D40 -1.95766 0.00172 0.00000 -0.05926 -0.05937 -2.01704 D41 2.97835 0.00389 0.00000 -0.04526 -0.04534 2.93302 D42 0.00596 0.00021 0.00000 0.00429 0.00421 0.01017 D43 1.40516 -0.00052 0.00000 -0.00740 -0.00739 1.39777 D44 0.05799 0.00165 0.00000 0.00660 0.00664 0.06463 D45 -2.91441 -0.00203 0.00000 0.05615 0.05620 -2.85821 D46 -0.12733 0.00073 0.00000 0.00476 0.00442 -0.12290 D47 1.78916 -0.00143 0.00000 0.03427 0.03469 1.82385 D48 -1.56359 0.00071 0.00000 -0.01584 -0.01565 -1.57925 D49 0.12444 -0.00026 0.00000 0.00531 0.00560 0.13005 D50 -1.83264 0.00096 0.00000 -0.02539 -0.02582 -1.85846 D51 1.47190 -0.00278 0.00000 0.02314 0.02300 1.49489 Item Value Threshold Converged? Maximum Force 0.028304 0.000450 NO RMS Force 0.005213 0.000300 NO Maximum Displacement 0.112130 0.001800 NO RMS Displacement 0.025672 0.001200 NO Predicted change in Energy=-9.447680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070757 -0.847994 1.462217 2 6 0 -0.179746 -1.577917 2.602344 3 1 0 0.078588 0.215155 1.500464 4 1 0 -0.331300 -1.233920 0.506829 5 1 0 -0.081743 -1.076139 3.548428 6 6 0 -0.166025 -2.982518 2.589227 7 6 0 -0.065124 -3.688921 1.434971 8 1 0 -0.045018 -3.497582 3.525720 9 1 0 0.111450 -4.748008 1.443096 10 1 0 -0.370619 -3.275235 0.503921 11 6 0 1.700228 -2.891743 0.458766 12 6 0 1.659265 -1.536034 0.490710 13 1 0 2.099281 -3.498193 1.232093 14 1 0 1.550589 -3.401731 -0.476419 15 1 0 1.419245 -0.999338 -0.404982 16 1 0 2.032560 -0.948372 1.292944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358145 0.000000 3 H 1.074268 2.120373 0.000000 4 H 1.062821 2.128964 1.804199 0.000000 5 H 2.098678 1.075388 2.426377 3.055896 0.000000 6 C 2.415662 1.404730 3.386791 2.724205 2.135756 7 C 2.841063 2.415003 3.907268 2.638053 3.360596 8 H 3.358427 2.134453 4.231000 3.784155 2.421828 9 H 3.904315 3.387939 4.963602 3.663528 4.237023 10 H 2.626737 2.705680 3.657554 2.041696 3.766762 11 C 2.884478 3.139326 3.656181 2.622555 4.002230 12 C 2.100048 2.800484 2.566087 2.013425 3.548556 13 H 3.433014 3.280094 4.236057 3.400098 3.998578 14 H 3.592861 3.974814 4.376838 3.034417 4.926691 15 H 2.393626 3.454785 2.627370 1.987671 4.229458 16 H 2.112504 2.646725 2.283608 2.507459 3.094158 6 7 8 9 10 6 C 0.000000 7 C 1.357016 0.000000 8 H 1.075618 2.099583 0.000000 9 H 2.123101 1.073736 2.434208 0.000000 10 H 2.115666 1.063633 3.047413 1.812043 0.000000 11 C 2.833726 2.169086 3.580381 2.634167 2.106540 12 C 3.134928 2.915487 3.995439 3.690466 2.673092 13 H 2.690604 2.182244 3.139864 2.357548 2.584638 14 H 3.538459 2.519210 4.309556 2.751022 2.160581 15 H 3.925733 3.580871 4.882183 4.379298 3.034704 16 H 3.263722 3.454136 3.974933 4.260333 3.436876 11 12 13 14 15 11 C 0.000000 12 C 1.356704 0.000000 13 H 1.060688 2.143206 0.000000 14 H 1.075663 2.104275 1.797048 0.000000 15 H 2.099098 1.071409 3.063779 2.407041 0.000000 16 H 2.140791 1.062203 2.551420 3.062991 1.806019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285509 -1.426658 0.447114 2 6 0 -1.275756 -0.765845 -0.206564 3 1 0 -0.144539 -2.482917 0.311118 4 1 0 0.248440 -1.000336 1.261200 5 1 0 -1.899100 -1.314196 -0.890095 6 6 0 -1.354772 0.636649 -0.212329 7 6 0 -0.459010 1.409097 0.452822 8 1 0 -2.026838 1.104180 -0.909965 9 1 0 -0.425393 2.472733 0.309791 10 1 0 0.083165 1.034487 1.287705 11 6 0 1.476456 0.743215 -0.265167 12 6 0 1.520188 -0.612708 -0.250845 13 1 0 1.101294 1.322801 -1.070396 14 1 0 2.057702 1.296942 0.450787 15 1 0 2.086093 -1.109165 0.511519 16 1 0 1.189598 -1.227023 -1.051846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5870652 3.7829706 2.3695400 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 230.6644978573 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= 5.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000194 0.003155 0.005911 Ang= -0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. 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) = -231.577373177 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0004 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 -0.020266750 0.002390134 0.003518240 2 6 -0.002582416 0.002173678 0.001449366 3 1 -0.002241710 -0.000157161 0.000323287 4 1 -0.023941699 0.003656721 0.003565221 5 1 -0.000100545 -0.000835457 -0.000450012 6 6 -0.001172099 -0.002912184 0.002318597 7 6 -0.013808849 -0.000604509 0.000376035 8 1 -0.000104893 0.000809362 -0.000490511 9 1 -0.002231907 0.000130106 0.000118030 10 1 -0.016926484 -0.004679087 0.000393359 11 6 0.017144149 -0.002692478 -0.004075529 12 6 0.021209619 -0.000463572 -0.001334816 13 1 0.018591212 0.004460897 0.000017605 14 1 -0.000936054 0.000555982 0.000936240 15 1 0.006749738 0.001164734 -0.002806923 16 1 0.020618689 -0.002997168 -0.003858187 ------------------------------------------------------------------- Cartesian Forces: Max 0.023941699 RMS 0.008177189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021704533 RMS 0.003968666 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 --- -0.01303 0.00512 0.01326 0.01449 0.01503 Eigenvalues --- 0.01656 0.01857 0.02161 0.02200 0.02353 Eigenvalues --- 0.02568 0.02683 0.03203 0.03866 0.04360 Eigenvalues --- 0.04808 0.05803 0.06577 0.06791 0.07271 Eigenvalues --- 0.08692 0.09189 0.09902 0.11158 0.13817 Eigenvalues --- 0.14848 0.15036 0.19022 0.24647 0.25779 Eigenvalues --- 0.27842 0.28821 0.32469 0.33236 0.34084 Eigenvalues --- 0.36030 0.36055 0.37074 0.37112 0.58109 Eigenvalues --- 0.59194 0.64519 Eigenvectors required to have negative eigenvalues: D39 D45 D40 D4 A23 1 -0.26697 -0.23061 0.22892 -0.22573 -0.22305 D23 D41 A21 A33 A10 1 0.21970 0.21657 0.21578 0.21264 0.20801 RFO step: Lambda0=6.475388961D-05 Lambda=-2.44420858D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02804290 RMS(Int)= 0.00035808 Iteration 2 RMS(Cart)= 0.00038995 RMS(Int)= 0.00016270 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56652 0.00132 0.00000 -0.01277 -0.01257 2.55395 R2 2.03007 -0.00046 0.00000 0.00013 0.00013 2.03021 R3 2.00844 0.00051 0.00000 -0.00176 -0.00177 2.00667 R4 3.99205 0.02170 0.00000 0.15634 0.15638 4.14843 R5 2.03219 -0.00079 0.00000 -0.00034 -0.00034 2.03185 R6 2.65456 0.00202 0.00000 0.02894 0.02930 2.68385 R7 3.80482 0.01684 0.00000 0.12874 0.12869 3.93351 R8 3.75615 0.01093 0.00000 0.08932 0.08940 3.84555 R9 2.56439 0.00169 0.00000 -0.00905 -0.00886 2.55552 R10 2.03262 -0.00083 0.00000 -0.00072 -0.00072 2.03190 R11 2.02907 -0.00049 0.00000 -0.00001 -0.00001 2.02906 R12 2.00998 -0.00047 0.00000 -0.00246 -0.00250 2.00747 R13 4.12384 0.01926 0.00000 0.13185 0.13189 4.25573 R14 3.98078 0.01668 0.00000 0.12232 0.12219 4.10297 R15 2.56380 0.00291 0.00000 -0.00918 -0.00953 2.55427 R16 2.00441 0.00036 0.00000 0.00612 0.00599 2.01040 R17 2.03271 -0.00095 0.00000 -0.00159 -0.00159 2.03112 R18 2.02467 -0.00057 0.00000 0.00343 0.00338 2.02805 R19 2.00727 -0.00092 0.00000 -0.00188 -0.00210 2.00517 A1 2.10964 -0.00037 0.00000 -0.00397 -0.00379 2.10586 A2 2.14099 0.00070 0.00000 0.00169 0.00132 2.14231 A3 1.69273 0.00132 0.00000 -0.02185 -0.02174 1.67099 A4 2.01024 -0.00041 0.00000 0.00199 0.00216 2.01240 A5 1.48214 0.00171 0.00000 0.03844 0.03825 1.52039 A6 1.72621 -0.00280 0.00000 -0.01269 -0.01262 1.71360 A7 2.07197 0.00030 0.00000 0.00098 0.00077 2.07274 A8 2.12795 0.00049 0.00000 0.01531 0.01566 2.14361 A9 2.06449 -0.00093 0.00000 -0.01436 -0.01453 2.04996 A10 1.38912 0.00229 0.00000 0.01293 0.01282 1.40194 A11 1.72502 0.00059 0.00000 -0.00109 -0.00087 1.72415 A12 2.12843 0.00077 0.00000 0.01432 0.01462 2.14305 A13 2.06210 -0.00092 0.00000 -0.01216 -0.01236 2.04974 A14 2.07480 0.00012 0.00000 0.00038 0.00020 2.07499 A15 2.11676 -0.00061 0.00000 -0.00709 -0.00697 2.10979 A16 2.11851 0.00042 0.00000 0.00481 0.00457 2.12309 A17 1.67833 0.00129 0.00000 -0.01911 -0.01895 1.65938 A18 2.02360 -0.00025 0.00000 -0.00166 -0.00171 2.02189 A19 1.49453 0.00123 0.00000 0.03884 0.03872 1.53325 A20 1.74112 -0.00076 0.00000 -0.00192 -0.00184 1.73927 A21 1.37680 0.00097 0.00000 0.00460 0.00440 1.38120 A22 1.72311 0.00049 0.00000 0.01758 0.01742 1.74053 A23 1.82361 0.00034 0.00000 -0.00005 0.00023 1.82385 A24 1.36491 -0.00063 0.00000 -0.01845 -0.01846 1.34645 A25 2.17187 -0.00234 0.00000 -0.02546 -0.02569 2.14618 A26 2.08293 0.00130 0.00000 0.01540 0.01561 2.09853 A27 1.99888 0.00114 0.00000 0.01145 0.01151 2.01039 A28 1.75176 0.00030 0.00000 0.00822 0.00821 1.75997 A29 1.83215 0.00034 0.00000 0.00225 0.00240 1.83454 A30 2.08018 0.00194 0.00000 0.01710 0.01731 2.09749 A31 2.16520 -0.00107 0.00000 -0.01401 -0.01427 2.15093 A32 2.01859 -0.00058 0.00000 -0.00218 -0.00210 2.01650 A33 1.31254 -0.00036 0.00000 -0.00118 -0.00139 1.31115 A34 1.30456 0.00020 0.00000 -0.00023 -0.00043 1.30414 D1 -0.03429 -0.00084 0.00000 -0.00823 -0.00823 -0.04251 D2 -2.96524 0.00006 0.00000 -0.01719 -0.01734 -2.98258 D3 -2.93955 -0.00039 0.00000 -0.00697 -0.00691 -2.94647 D4 0.41268 0.00051 0.00000 -0.01592 -0.01603 0.39665 D5 1.50584 0.00191 0.00000 0.02333 0.02316 1.52900 D6 -1.42511 0.00281 0.00000 0.01437 0.01404 -1.41107 D7 -1.69545 -0.00039 0.00000 0.02804 0.02809 -1.66737 D8 -2.12292 0.00115 0.00000 0.03675 0.03665 -2.08627 D9 1.67006 0.00005 0.00000 0.02999 0.03008 1.70014 D10 1.24259 0.00159 0.00000 0.03869 0.03864 1.28124 D11 0.12464 -0.00050 0.00000 -0.00722 -0.00696 0.11768 D12 -0.30283 0.00104 0.00000 0.00148 0.00160 -0.30123 D13 1.93430 0.00006 0.00000 -0.00247 -0.00226 1.93204 D14 -2.24508 -0.00020 0.00000 -0.00234 -0.00236 -2.24744 D15 -0.24260 -0.00032 0.00000 0.00506 0.00501 -0.23759 D16 -0.01917 -0.00036 0.00000 -0.00141 -0.00147 -0.02064 D17 2.91811 -0.00054 0.00000 0.01286 0.01285 2.93096 D18 -2.95099 0.00039 0.00000 -0.01209 -0.01219 -2.96318 D19 -0.01371 0.00022 0.00000 0.00218 0.00213 -0.01158 D20 2.00742 -0.00155 0.00000 -0.00682 -0.00704 2.00038 D21 -0.25561 -0.00064 0.00000 0.00391 0.00393 -0.25169 D22 2.95843 0.00104 0.00000 0.02805 0.02817 2.98661 D23 -0.42784 -0.00118 0.00000 0.00831 0.00841 -0.41943 D24 1.41172 -0.00112 0.00000 -0.00532 -0.00512 1.40660 D25 0.02259 0.00134 0.00000 0.01508 0.01504 0.03763 D26 2.91950 -0.00088 0.00000 -0.00466 -0.00472 2.91477 D27 -1.52412 -0.00083 0.00000 -0.01829 -0.01825 -1.54238 D28 1.68679 0.00185 0.00000 -0.01837 -0.01834 1.66845 D29 -1.68712 -0.00031 0.00000 -0.03791 -0.03793 -1.72505 D30 -0.11862 0.00066 0.00000 0.00458 0.00446 -0.11416 D31 -1.91233 -0.00091 0.00000 -0.00159 -0.00160 -1.91393 D32 2.25843 -0.00036 0.00000 0.00197 0.00215 2.26058 D33 0.24086 -0.00030 0.00000 -0.00234 -0.00237 0.23849 D34 -2.00267 0.00202 0.00000 0.01790 0.01811 -1.98456 D35 0.25044 -0.00021 0.00000 -0.00235 -0.00237 0.24808 D36 2.21542 0.00081 0.00000 0.00600 0.00610 2.22152 D37 -0.02148 -0.00029 0.00000 -0.00241 -0.00252 -0.02400 D38 -1.35461 0.00141 0.00000 0.00506 0.00507 -1.34954 D39 2.00573 -0.00016 0.00000 -0.00001 -0.00017 2.00556 D40 -2.01704 -0.00002 0.00000 -0.00461 -0.00451 -2.02154 D41 2.93302 0.00168 0.00000 0.00286 0.00308 2.93610 D42 0.01017 0.00011 0.00000 -0.00221 -0.00216 0.00801 D43 1.39777 -0.00065 0.00000 -0.01297 -0.01303 1.38473 D44 0.06463 0.00105 0.00000 -0.00549 -0.00544 0.05919 D45 -2.85821 -0.00053 0.00000 -0.01057 -0.01069 -2.86890 D46 -0.12290 0.00067 0.00000 0.00508 0.00494 -0.11797 D47 1.82385 0.00033 0.00000 0.01447 0.01412 1.83797 D48 -1.57925 0.00099 0.00000 0.02337 0.02319 -1.55606 D49 0.13005 -0.00031 0.00000 -0.00687 -0.00663 0.12342 D50 -1.85846 -0.00037 0.00000 -0.01156 -0.01122 -1.86968 D51 1.49489 -0.00218 0.00000 -0.01875 -0.01856 1.47634 Item Value Threshold Converged? Maximum Force 0.021705 0.000450 NO RMS Force 0.003969 0.000300 NO Maximum Displacement 0.097198 0.001800 NO RMS Displacement 0.028171 0.001200 NO Predicted change in Energy=-1.019133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098467 -0.825717 1.470352 2 6 0 -0.186106 -1.569327 2.595470 3 1 0 0.030708 0.239358 1.526324 4 1 0 -0.357908 -1.201662 0.511729 5 1 0 -0.084453 -1.080619 3.547783 6 6 0 -0.167832 -2.989388 2.582988 7 6 0 -0.084649 -3.710703 1.442124 8 1 0 -0.042436 -3.491632 3.525409 9 1 0 0.069048 -4.772967 1.471682 10 1 0 -0.397771 -3.313894 0.507780 11 6 0 1.730583 -2.890123 0.439712 12 6 0 1.695723 -1.539396 0.475877 13 1 0 2.144713 -3.479697 1.222457 14 1 0 1.560873 -3.411384 -0.484804 15 1 0 1.444851 -0.982402 -0.406490 16 1 0 2.083995 -0.968937 1.281937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351491 0.000000 3 H 1.074339 2.112208 0.000000 4 H 1.061886 2.122892 1.804706 0.000000 5 H 2.093059 1.075207 2.417002 3.050747 0.000000 6 C 2.433977 1.420233 3.403051 2.742664 2.140370 7 C 2.885157 2.434335 3.952642 2.689906 3.369146 8 H 3.366527 2.140254 4.233436 3.798125 2.411483 9 H 3.950802 3.404601 5.012769 3.722636 4.238773 10 H 2.684614 2.728876 3.721105 2.112612 3.785143 11 C 2.944387 3.172616 3.723433 2.686612 4.028495 12 C 2.171966 2.834581 2.653239 2.081526 3.579960 13 H 3.483807 3.311705 4.288673 3.457989 4.016453 14 H 3.641664 3.991641 4.440040 3.091548 4.939770 15 H 2.434936 3.466448 2.688544 2.034979 4.240837 16 H 2.195257 2.690576 2.394930 2.571045 3.138264 6 7 8 9 10 6 C 0.000000 7 C 1.352325 0.000000 8 H 1.075236 2.095197 0.000000 9 H 2.114773 1.073732 2.423230 0.000000 10 H 2.112975 1.062310 3.043672 1.809951 0.000000 11 C 2.864867 2.230078 3.609285 2.714914 2.171199 12 C 3.164685 2.969500 4.016475 3.754155 2.744555 13 H 2.727509 2.252037 3.176059 2.458260 2.646220 14 H 3.546526 2.551546 4.319589 2.811990 2.197957 15 H 3.945341 3.633231 4.895721 4.448454 3.109180 16 H 3.293278 3.499423 3.989846 4.308905 3.501044 11 12 13 14 15 11 C 0.000000 12 C 1.351661 0.000000 13 H 1.063856 2.126909 0.000000 14 H 1.074823 2.108419 1.805624 0.000000 15 H 2.106443 1.073196 3.062639 2.433012 0.000000 16 H 2.127252 1.061090 2.512199 3.059506 1.805401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332218 -1.448423 0.454449 2 6 0 -1.281152 -0.762362 -0.220364 3 1 0 -0.225272 -2.509269 0.322642 4 1 0 0.196163 -1.037996 1.279047 5 1 0 -1.901474 -1.291051 -0.921620 6 6 0 -1.345544 0.656384 -0.229072 7 6 0 -0.476166 1.433140 0.456213 8 1 0 -2.002702 1.118204 -0.943913 9 1 0 -0.461749 2.497917 0.318583 10 1 0 0.045411 1.069045 1.307034 11 6 0 1.518283 0.730175 -0.251787 12 6 0 1.549789 -0.621107 -0.246289 13 1 0 1.165381 1.297645 -1.079572 14 1 0 2.071083 1.287463 0.482438 15 1 0 2.082764 -1.145169 0.523806 16 1 0 1.232448 -1.213628 -1.067341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4834970 3.6801777 2.3123288 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 228.6915528613 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= 5.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000543 0.007012 0.004642 Ang= -0.97 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=4724252. 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) = -231.588254459 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.022578798 0.002168925 0.009069059 2 6 -0.002089299 -0.000632900 -0.000013583 3 1 -0.000457382 -0.000234728 -0.000117177 4 1 -0.017184433 0.001445699 0.001595965 5 1 0.000380733 -0.000402071 -0.000370640 6 6 -0.001538791 -0.000812821 -0.001031150 7 6 -0.018705804 -0.000403520 0.008664754 8 1 0.000635202 0.000474470 -0.000346472 9 1 -0.000075901 0.000162484 -0.000354473 10 1 -0.011267941 -0.001886923 -0.001375853 11 6 0.020718494 0.005350469 -0.005162905 12 6 0.021693114 -0.007117909 -0.007859643 13 1 0.012527944 0.002906827 -0.001165130 14 1 -0.001786040 0.000482689 0.000923864 15 1 0.005008200 -0.000337164 -0.001624022 16 1 0.014720703 -0.001163526 -0.000832595 ------------------------------------------------------------------- Cartesian Forces: Max 0.022578798 RMS 0.007839445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018951370 RMS 0.003630306 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01752 0.00509 0.01331 0.01470 0.01543 Eigenvalues --- 0.01707 0.01820 0.02114 0.02219 0.02377 Eigenvalues --- 0.02508 0.02654 0.03181 0.03615 0.03932 Eigenvalues --- 0.05038 0.05812 0.06403 0.06738 0.07280 Eigenvalues --- 0.08684 0.09048 0.09791 0.11178 0.13543 Eigenvalues --- 0.14900 0.15100 0.19048 0.24590 0.25733 Eigenvalues --- 0.27770 0.28707 0.32471 0.33223 0.34085 Eigenvalues --- 0.36027 0.36056 0.37074 0.37113 0.58133 Eigenvalues --- 0.59252 0.64453 Eigenvectors required to have negative eigenvalues: D4 D45 D23 D39 R4 1 -0.22152 -0.22090 0.21919 -0.21686 0.20921 R13 D41 D40 A21 A10 1 0.19439 0.19143 0.19140 0.19134 0.18589 RFO step: Lambda0=1.379594570D-02 Lambda=-1.95200617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.03329192 RMS(Int)= 0.00114112 Iteration 2 RMS(Cart)= 0.00111779 RMS(Int)= 0.00060991 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00060991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55395 -0.00070 0.00000 0.01975 0.01968 2.57363 R2 2.03021 -0.00029 0.00000 -0.00094 -0.00094 2.02927 R3 2.00667 0.00312 0.00000 0.00354 0.00349 2.01016 R4 4.14843 0.01895 0.00000 0.07302 0.07281 4.22124 R5 2.03185 -0.00048 0.00000 -0.00111 -0.00111 2.03073 R6 2.68385 -0.00175 0.00000 -0.04053 -0.04067 2.64318 R7 3.93351 0.01435 0.00000 0.06386 0.06445 3.99797 R8 3.84555 0.00962 0.00000 0.04422 0.04406 3.88961 R9 2.55552 -0.00213 0.00000 0.01569 0.01561 2.57114 R10 2.03190 -0.00045 0.00000 -0.00073 -0.00073 2.03117 R11 2.02906 -0.00018 0.00000 -0.00061 -0.00061 2.02845 R12 2.00747 0.00208 0.00000 0.00459 0.00464 2.01212 R13 4.25573 0.01756 0.00000 0.07763 0.07690 4.33264 R14 4.10297 0.01462 0.00000 0.07092 0.07159 4.17456 R15 2.55427 -0.00453 0.00000 0.02110 0.02124 2.57551 R16 2.01040 -0.00037 0.00000 -0.00422 -0.00408 2.00631 R17 2.03112 -0.00075 0.00000 -0.00095 -0.00095 2.03017 R18 2.02805 -0.00188 0.00000 -0.00389 -0.00422 2.02383 R19 2.00517 0.00135 0.00000 0.00430 0.00446 2.00963 A1 2.10586 -0.00028 0.00000 0.00209 0.00224 2.10810 A2 2.14231 0.00064 0.00000 -0.00530 -0.00753 2.13478 A3 1.67099 0.00239 0.00000 0.03158 0.03160 1.70259 A4 2.01240 -0.00023 0.00000 -0.00668 -0.00577 2.00664 A5 1.52039 0.00073 0.00000 -0.05720 -0.05689 1.46350 A6 1.71360 -0.00389 0.00000 0.06542 0.06518 1.77878 A7 2.07274 0.00020 0.00000 0.00059 0.00072 2.07346 A8 2.14361 -0.00019 0.00000 -0.02449 -0.02527 2.11833 A9 2.04996 -0.00008 0.00000 0.01755 0.01761 2.06757 A10 1.40194 0.00340 0.00000 -0.07196 -0.07192 1.33003 A11 1.72415 0.00192 0.00000 -0.06617 -0.06594 1.65821 A12 2.14305 0.00006 0.00000 -0.02337 -0.02424 2.11882 A13 2.04974 -0.00025 0.00000 0.01599 0.01610 2.06584 A14 2.07499 0.00018 0.00000 0.00085 0.00087 2.07586 A15 2.10979 -0.00039 0.00000 0.00313 0.00305 2.11284 A16 2.12309 0.00058 0.00000 -0.00984 -0.01166 2.11142 A17 1.65938 0.00282 0.00000 0.01790 0.01793 1.67730 A18 2.02189 -0.00018 0.00000 -0.00245 -0.00126 2.02063 A19 1.53325 0.00016 0.00000 -0.06010 -0.06008 1.47317 A20 1.73927 -0.00319 0.00000 0.07665 0.07657 1.81585 A21 1.38120 0.00259 0.00000 -0.08145 -0.08144 1.29976 A22 1.74053 -0.00095 0.00000 -0.02982 -0.03024 1.71029 A23 1.82385 -0.00085 0.00000 0.08774 0.08770 1.91155 A24 1.34645 -0.00006 0.00000 0.00031 0.00044 1.34689 A25 2.14618 -0.00038 0.00000 0.00909 0.00821 2.15439 A26 2.09853 0.00048 0.00000 -0.01656 -0.01692 2.08161 A27 2.01039 0.00044 0.00000 -0.00866 -0.00982 2.00057 A28 1.75997 -0.00035 0.00000 -0.01622 -0.01583 1.74414 A29 1.83454 -0.00105 0.00000 0.07544 0.07512 1.90966 A30 2.09749 0.00084 0.00000 -0.01790 -0.01870 2.07879 A31 2.15093 -0.00021 0.00000 0.00216 0.00097 2.15190 A32 2.01650 -0.00006 0.00000 0.00340 0.00316 2.01966 A33 1.31115 0.00153 0.00000 -0.08169 -0.08166 1.22949 A34 1.30414 0.00155 0.00000 -0.07400 -0.07382 1.23032 D1 -0.04251 -0.00077 0.00000 0.00057 0.00051 -0.04200 D2 -2.98258 -0.00031 0.00000 0.03596 0.03538 -2.94720 D3 -2.94647 -0.00146 0.00000 0.05265 0.05271 -2.89376 D4 0.39665 -0.00100 0.00000 0.08804 0.08758 0.48423 D5 1.52900 0.00147 0.00000 -0.04725 -0.04700 1.48200 D6 -1.41107 0.00193 0.00000 -0.01186 -0.01213 -1.42320 D7 -1.66737 -0.00074 0.00000 -0.07310 -0.07318 -1.74054 D8 -2.08627 0.00094 0.00000 -0.05780 -0.05844 -2.14471 D9 1.70014 -0.00139 0.00000 -0.02469 -0.02482 1.67532 D10 1.28124 0.00030 0.00000 -0.00939 -0.01008 1.27116 D11 0.11768 -0.00032 0.00000 0.00911 0.00931 0.12699 D12 -0.30123 0.00137 0.00000 0.02441 0.02405 -0.27718 D13 1.93204 0.00028 0.00000 -0.00744 -0.00623 1.92581 D14 -2.24744 0.00007 0.00000 -0.01029 -0.00976 -2.25720 D15 -0.23759 -0.00011 0.00000 -0.02400 -0.02500 -0.26259 D16 -0.02064 -0.00038 0.00000 -0.00154 -0.00123 -0.02188 D17 2.93096 -0.00044 0.00000 -0.04109 -0.04082 2.89014 D18 -2.96318 0.00004 0.00000 0.03518 0.03533 -2.92785 D19 -0.01158 -0.00002 0.00000 -0.00437 -0.00425 -0.01584 D20 2.00038 -0.00128 0.00000 0.00280 0.00183 2.00221 D21 -0.25169 -0.00038 0.00000 -0.02662 -0.02792 -0.27961 D22 2.98661 0.00077 0.00000 -0.04330 -0.04300 2.94360 D23 -0.41943 0.00076 0.00000 -0.08548 -0.08473 -0.50416 D24 1.40660 -0.00106 0.00000 0.01594 0.01627 1.42287 D25 0.03763 0.00088 0.00000 -0.00472 -0.00475 0.03288 D26 2.91477 0.00087 0.00000 -0.04690 -0.04648 2.86830 D27 -1.54238 -0.00095 0.00000 0.05452 0.05452 -1.48785 D28 1.66845 0.00197 0.00000 0.07353 0.07322 1.74167 D29 -1.72505 0.00192 0.00000 0.03423 0.03431 -1.69074 D30 -0.11416 0.00050 0.00000 0.00370 0.00339 -0.11076 D31 -1.91393 -0.00076 0.00000 -0.01286 -0.01421 -1.92813 D32 2.26058 -0.00041 0.00000 -0.01130 -0.01248 2.24809 D33 0.23849 -0.00012 0.00000 -0.00166 -0.00110 0.23739 D34 -1.98456 0.00129 0.00000 -0.03370 -0.03270 -2.01726 D35 0.24808 0.00008 0.00000 -0.00058 0.00017 0.24824 D36 2.22152 0.00064 0.00000 -0.02164 -0.02062 2.20090 D37 -0.02400 -0.00021 0.00000 0.01156 0.01128 -0.01272 D38 -1.34954 0.00132 0.00000 0.02736 0.02695 -1.32259 D39 2.00556 -0.00199 0.00000 0.09822 0.09790 2.10346 D40 -2.02154 0.00181 0.00000 -0.08211 -0.08225 -2.10379 D41 2.93610 0.00334 0.00000 -0.06632 -0.06657 2.86952 D42 0.00801 0.00003 0.00000 0.00454 0.00437 0.01238 D43 1.38473 -0.00078 0.00000 -0.00615 -0.00595 1.37878 D44 0.05919 0.00076 0.00000 0.00965 0.00972 0.06891 D45 -2.86890 -0.00255 0.00000 0.08051 0.08067 -2.78823 D46 -0.11797 0.00032 0.00000 0.00145 0.00103 -0.11694 D47 1.83797 -0.00181 0.00000 0.03794 0.03936 1.87733 D48 -1.55606 0.00067 0.00000 -0.03579 -0.03489 -1.59095 D49 0.12342 -0.00017 0.00000 0.01186 0.01241 0.13582 D50 -1.86968 0.00130 0.00000 -0.03114 -0.03236 -1.90203 D51 1.47634 -0.00198 0.00000 0.03911 0.03885 1.51519 Item Value Threshold Converged? Maximum Force 0.018951 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.107583 0.001800 NO RMS Displacement 0.033801 0.001200 NO Predicted change in Energy=-2.246225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091683 -0.856753 1.459501 2 6 0 -0.202487 -1.581711 2.607082 3 1 0 0.072135 0.203987 1.493158 4 1 0 -0.410566 -1.232215 0.516702 5 1 0 -0.084058 -1.079890 3.549926 6 6 0 -0.185021 -2.980201 2.589445 7 6 0 -0.081959 -3.673180 1.423101 8 1 0 -0.038846 -3.500802 3.518371 9 1 0 0.111753 -4.728966 1.421526 10 1 0 -0.454701 -3.269505 0.511049 11 6 0 1.722676 -2.898242 0.475975 12 6 0 1.683050 -1.536106 0.498785 13 1 0 2.194359 -3.482440 1.226590 14 1 0 1.553514 -3.413149 -0.451611 15 1 0 1.421052 -1.007521 -0.395036 16 1 0 2.131655 -0.951797 1.265765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361905 0.000000 3 H 1.073843 2.122489 0.000000 4 H 1.063733 2.129585 1.802538 0.000000 5 H 2.102314 1.074618 2.429615 3.054547 0.000000 6 C 2.407180 1.398710 3.377429 2.720770 2.131642 7 C 2.816678 2.406362 3.880859 2.624471 3.353884 8 H 3.351527 2.130759 4.223655 3.780831 2.421539 9 H 3.877739 3.377795 4.933631 3.649492 4.228969 10 H 2.617769 2.702890 3.647909 2.037776 3.763849 11 C 2.902912 3.159291 3.658247 2.707033 4.002482 12 C 2.129360 2.828824 2.571332 2.115632 3.555315 13 H 3.489193 3.356099 4.261999 3.514696 4.044913 14 H 3.590847 3.974079 4.365808 3.090585 4.913048 15 H 2.398001 3.460966 2.617748 2.058295 4.222952 16 H 2.233786 2.764804 2.372586 2.665074 3.184836 6 7 8 9 10 6 C 0.000000 7 C 1.360588 0.000000 8 H 1.074847 2.102791 0.000000 9 H 2.123744 1.073411 2.434713 0.000000 10 H 2.115692 1.064767 3.044736 1.811040 0.000000 11 C 2.848294 2.180432 3.566821 2.615471 2.209081 12 C 3.153721 2.921763 3.992851 3.676245 2.752236 13 H 2.787663 2.292733 3.199969 2.434969 2.752247 14 H 3.529585 2.501386 4.278324 2.705308 2.231653 15 H 3.921487 3.559551 4.864413 4.343192 3.075063 16 H 3.351647 3.511519 4.035187 4.286172 3.553956 11 12 13 14 15 11 C 0.000000 12 C 1.362903 0.000000 13 H 1.061695 2.139942 0.000000 14 H 1.074319 2.107919 1.797733 0.000000 15 H 2.103441 1.070964 3.058252 2.409937 0.000000 16 H 2.140019 1.063448 2.531723 3.056449 1.807297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337000 -1.412093 0.453383 2 6 0 -1.302993 -0.732974 -0.225172 3 1 0 -0.204326 -2.468115 0.310714 4 1 0 0.140121 -1.012011 1.315832 5 1 0 -1.906871 -1.265136 -0.937169 6 6 0 -1.343479 0.665143 -0.229702 7 6 0 -0.434713 1.402870 0.463913 8 1 0 -1.966281 1.155604 -0.955555 9 1 0 -0.354629 2.463222 0.317450 10 1 0 0.020111 1.021972 1.348096 11 6 0 1.504206 0.716020 -0.259353 12 6 0 1.524464 -0.646619 -0.241725 13 1 0 1.227241 1.286017 -1.111168 14 1 0 2.062490 1.259215 0.480525 15 1 0 2.044737 -1.149720 0.547685 16 1 0 1.274494 -1.245124 -1.084475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5867844 3.7054610 2.3609183 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 229.7328337039 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= 5.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000457 0.000563 0.006871 Ang= -0.79 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=4724267. 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) = -231.591023687 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.009987296 0.003191166 -0.000337707 2 6 0.000523029 0.002295683 0.000602364 3 1 -0.003168865 0.000486144 0.000728576 4 1 -0.017016473 0.002194761 0.002269042 5 1 -0.000281827 -0.000493496 0.000030908 6 6 0.000978168 -0.002761582 0.002079571 7 6 -0.005832955 -0.001906363 -0.002698468 8 1 -0.000355499 0.000537613 0.000056484 9 1 -0.003283809 -0.000514131 0.000357810 10 1 -0.010909591 -0.003265977 -0.000620365 11 6 0.007543354 -0.002258189 -0.001193146 12 6 0.010101512 0.000306988 0.001513167 13 1 0.013181534 0.002830581 0.001429037 14 1 -0.001173084 -0.000162196 0.000393757 15 1 0.005802551 0.001520146 -0.002828369 16 1 0.013879250 -0.002001149 -0.001782661 ------------------------------------------------------------------- Cartesian Forces: Max 0.017016473 RMS 0.005047960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012402245 RMS 0.002467578 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03437 0.00499 0.01320 0.01457 0.01546 Eigenvalues --- 0.01672 0.02012 0.02137 0.02232 0.02355 Eigenvalues --- 0.02589 0.02722 0.03113 0.03775 0.03918 Eigenvalues --- 0.04796 0.05704 0.06420 0.06688 0.07148 Eigenvalues --- 0.08521 0.08988 0.09706 0.10961 0.13571 Eigenvalues --- 0.14733 0.14915 0.18876 0.24176 0.25186 Eigenvalues --- 0.27669 0.28650 0.32332 0.33182 0.34081 Eigenvalues --- 0.36026 0.36048 0.37071 0.37110 0.58015 Eigenvalues --- 0.59057 0.64333 Eigenvectors required to have negative eigenvalues: D39 D45 D23 D4 D41 1 -0.25655 -0.24878 0.23141 -0.23100 0.22951 D40 A21 A10 A20 A23 1 0.22397 0.21374 0.20848 -0.20836 -0.20599 RFO step: Lambda0=2.706834329D-04 Lambda=-1.45505706D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.02532547 RMS(Int)= 0.00044012 Iteration 2 RMS(Cart)= 0.00040447 RMS(Int)= 0.00021910 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57363 0.00140 0.00000 -0.00122 -0.00105 2.57258 R2 2.02927 0.00002 0.00000 0.00043 0.00043 2.02970 R3 2.01016 0.00014 0.00000 0.00148 0.00146 2.01163 R4 4.22124 0.01240 0.00000 0.14117 0.14112 4.36237 R5 2.03073 -0.00023 0.00000 -0.00005 -0.00005 2.03069 R6 2.64318 0.00354 0.00000 0.01379 0.01409 2.65727 R7 3.99797 0.01027 0.00000 0.12627 0.12610 4.12407 R8 3.88961 0.00735 0.00000 0.10703 0.10722 3.99684 R9 2.57114 0.00249 0.00000 0.00120 0.00135 2.57248 R10 2.03117 -0.00026 0.00000 -0.00018 -0.00018 2.03098 R11 2.02845 -0.00009 0.00000 0.00072 0.00072 2.02918 R12 2.01212 -0.00005 0.00000 0.00169 0.00159 2.01371 R13 4.33264 0.01082 0.00000 0.13354 0.13370 4.46633 R14 4.17456 0.00963 0.00000 0.11006 0.10997 4.28452 R15 2.57551 0.00395 0.00000 0.00047 0.00017 2.57568 R16 2.00631 0.00171 0.00000 0.00866 0.00854 2.01486 R17 2.03017 -0.00008 0.00000 -0.00060 -0.00060 2.02957 R18 2.02383 0.00099 0.00000 0.00093 0.00072 2.02455 R19 2.00963 0.00006 0.00000 0.00194 0.00190 2.01152 A1 2.10810 -0.00013 0.00000 -0.00428 -0.00429 2.10381 A2 2.13478 0.00014 0.00000 -0.00330 -0.00329 2.13148 A3 1.70259 -0.00092 0.00000 -0.01463 -0.01479 1.68780 A4 2.00664 -0.00012 0.00000 0.00012 -0.00030 2.00634 A5 1.46350 0.00189 0.00000 0.02189 0.02193 1.48543 A6 1.77878 -0.00045 0.00000 0.02147 0.02156 1.80034 A7 2.07346 -0.00003 0.00000 -0.00045 -0.00056 2.07290 A8 2.11833 0.00109 0.00000 0.00957 0.00979 2.12813 A9 2.06757 -0.00109 0.00000 -0.00824 -0.00836 2.05921 A10 1.33003 0.00036 0.00000 -0.02359 -0.02377 1.30626 A11 1.65821 -0.00057 0.00000 -0.03154 -0.03149 1.62672 A12 2.11882 0.00108 0.00000 0.01088 0.01108 2.12990 A13 2.06584 -0.00105 0.00000 -0.00851 -0.00860 2.05724 A14 2.07586 0.00001 0.00000 -0.00153 -0.00163 2.07423 A15 2.11284 -0.00034 0.00000 -0.00900 -0.00890 2.10394 A16 2.11142 0.00030 0.00000 0.00954 0.00947 2.12090 A17 1.67730 -0.00123 0.00000 -0.02578 -0.02569 1.65161 A18 2.02063 -0.00039 0.00000 -0.00963 -0.01016 2.01047 A19 1.47317 0.00197 0.00000 0.03694 0.03689 1.51006 A20 1.81585 0.00076 0.00000 0.01999 0.02005 1.83590 A21 1.29976 -0.00036 0.00000 -0.02031 -0.02054 1.27922 A22 1.71029 0.00141 0.00000 0.01540 0.01550 1.72580 A23 1.91155 0.00076 0.00000 0.03233 0.03272 1.94427 A24 1.34689 -0.00120 0.00000 -0.02089 -0.02097 1.32592 A25 2.15439 -0.00234 0.00000 -0.02623 -0.02678 2.12761 A26 2.08161 0.00121 0.00000 0.00892 0.00898 2.09059 A27 2.00057 0.00097 0.00000 0.00936 0.00954 2.01011 A28 1.74414 0.00066 0.00000 0.00664 0.00654 1.75068 A29 1.90966 0.00079 0.00000 0.03185 0.03220 1.94186 A30 2.07879 0.00178 0.00000 0.01194 0.01174 2.09053 A31 2.15190 -0.00135 0.00000 -0.02075 -0.02116 2.13074 A32 2.01966 -0.00047 0.00000 -0.00026 -0.00024 2.01942 A33 1.22949 -0.00104 0.00000 -0.03130 -0.03153 1.19796 A34 1.23032 -0.00062 0.00000 -0.03009 -0.03036 1.19996 D1 -0.04200 -0.00048 0.00000 -0.01041 -0.01037 -0.05238 D2 -2.94720 -0.00023 0.00000 -0.01356 -0.01356 -2.96076 D3 -2.89376 0.00002 0.00000 0.02098 0.02097 -2.87278 D4 0.48423 0.00026 0.00000 0.01782 0.01779 0.50202 D5 1.48200 0.00118 0.00000 0.00608 0.00608 1.48808 D6 -1.42320 0.00143 0.00000 0.00293 0.00289 -1.42031 D7 -1.74054 0.00106 0.00000 0.00248 0.00271 -1.73784 D8 -2.14471 0.00156 0.00000 0.01556 0.01533 -2.12938 D9 1.67532 0.00153 0.00000 0.03283 0.03302 1.70834 D10 1.27116 0.00203 0.00000 0.04591 0.04564 1.31680 D11 0.12699 -0.00036 0.00000 -0.00164 -0.00160 0.12539 D12 -0.27718 0.00014 0.00000 0.01144 0.01103 -0.26615 D13 1.92581 -0.00033 0.00000 -0.00807 -0.00833 1.91748 D14 -2.25720 -0.00024 0.00000 -0.00972 -0.01014 -2.26733 D15 -0.26259 -0.00001 0.00000 -0.00609 -0.00616 -0.26876 D16 -0.02188 -0.00011 0.00000 0.00379 0.00378 -0.01809 D17 2.89014 0.00008 0.00000 0.00773 0.00776 2.89789 D18 -2.92785 0.00000 0.00000 -0.00036 -0.00038 -2.92823 D19 -0.01584 0.00019 0.00000 0.00357 0.00360 -0.01224 D20 2.00221 -0.00091 0.00000 -0.01109 -0.01113 1.99109 D21 -0.27961 -0.00014 0.00000 -0.00757 -0.00771 -0.28733 D22 2.94360 0.00103 0.00000 0.01978 0.01988 2.96348 D23 -0.50416 -0.00071 0.00000 -0.01728 -0.01719 -0.52135 D24 1.42287 -0.00052 0.00000 -0.00733 -0.00728 1.41560 D25 0.03288 0.00097 0.00000 0.01670 0.01673 0.04961 D26 2.86830 -0.00077 0.00000 -0.02035 -0.02034 2.84796 D27 -1.48785 -0.00057 0.00000 -0.01041 -0.01042 -1.49827 D28 1.74167 -0.00055 0.00000 -0.01105 -0.01090 1.73076 D29 -1.69074 -0.00220 0.00000 -0.04636 -0.04614 -1.73687 D30 -0.11076 0.00031 0.00000 0.00296 0.00292 -0.10784 D31 -1.92813 -0.00035 0.00000 -0.00633 -0.00603 -1.93416 D32 2.24809 -0.00020 0.00000 -0.00101 -0.00032 2.24777 D33 0.23739 -0.00026 0.00000 0.00022 0.00023 0.23762 D34 -2.01726 0.00127 0.00000 0.00776 0.00741 -2.00985 D35 0.24824 -0.00028 0.00000 0.00161 0.00166 0.24990 D36 2.20090 0.00033 0.00000 0.00219 0.00196 2.20286 D37 -0.01272 0.00013 0.00000 0.00983 0.00982 -0.00290 D38 -1.32259 0.00075 0.00000 0.00757 0.00761 -1.31497 D39 2.10346 0.00096 0.00000 0.04579 0.04558 2.14904 D40 -2.10379 -0.00079 0.00000 -0.03147 -0.03116 -2.13496 D41 2.86952 -0.00017 0.00000 -0.03372 -0.03337 2.83615 D42 0.01238 0.00004 0.00000 0.00450 0.00460 0.01698 D43 1.37878 -0.00043 0.00000 -0.00539 -0.00540 1.37337 D44 0.06891 0.00019 0.00000 -0.00764 -0.00761 0.06130 D45 -2.78823 0.00040 0.00000 0.03058 0.03036 -2.75787 D46 -0.11694 0.00039 0.00000 0.00213 0.00201 -0.11493 D47 1.87733 0.00140 0.00000 0.03398 0.03331 1.91064 D48 -1.59095 0.00113 0.00000 0.00932 0.00897 -1.58198 D49 0.13582 -0.00028 0.00000 -0.00020 -0.00007 0.13575 D50 -1.90203 -0.00096 0.00000 -0.02352 -0.02286 -1.92489 D51 1.51519 -0.00110 0.00000 0.01154 0.01169 1.52688 Item Value Threshold Converged? Maximum Force 0.012402 0.000450 NO RMS Force 0.002468 0.000300 NO Maximum Displacement 0.106171 0.001800 NO RMS Displacement 0.025407 0.001200 NO Predicted change in Energy=-6.285340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107839 -0.841429 1.460412 2 6 0 -0.202440 -1.579186 2.600602 3 1 0 0.044927 0.220626 1.508659 4 1 0 -0.456402 -1.202847 0.521767 5 1 0 -0.072790 -1.087255 3.547145 6 6 0 -0.187415 -2.985122 2.580157 7 6 0 -0.098333 -3.689466 1.418648 8 1 0 -0.035347 -3.499554 3.511460 9 1 0 0.075009 -4.749051 1.434861 10 1 0 -0.490836 -3.308017 0.504340 11 6 0 1.738472 -2.895630 0.478977 12 6 0 1.700639 -1.533257 0.495093 13 1 0 2.246000 -3.454178 1.232142 14 1 0 1.560840 -3.423404 -0.439382 15 1 0 1.438548 -0.997684 -0.394989 16 1 0 2.187838 -0.963038 1.250437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361348 0.000000 3 H 1.074070 2.119636 0.000000 4 H 1.064506 2.127835 1.803209 0.000000 5 H 2.101455 1.074593 2.424838 3.051792 0.000000 6 C 2.419831 1.406165 3.388055 2.736024 2.133098 7 C 2.848359 2.420978 3.913751 2.667561 3.361942 8 H 3.358226 2.131993 4.225801 3.793470 2.412854 9 H 3.911982 3.388801 4.970317 3.700231 4.229934 10 H 2.672980 2.732462 3.707698 2.105524 3.790147 11 C 2.931180 3.162507 3.693154 2.772150 3.995566 12 C 2.163576 2.838483 2.616258 2.182364 3.557948 13 H 3.524077 3.373890 4.292478 3.588329 4.042073 14 H 3.613904 3.968853 4.401342 3.150230 4.900891 15 H 2.420380 3.464758 2.655246 2.115034 4.222865 16 H 2.308465 2.813541 2.461668 2.753267 3.225018 6 7 8 9 10 6 C 0.000000 7 C 1.361300 0.000000 8 H 1.074751 2.102354 0.000000 9 H 2.119438 1.073793 2.426043 0.000000 10 H 2.122580 1.065609 3.047446 1.806275 0.000000 11 C 2.851667 2.210659 3.564703 2.667582 2.267272 12 C 3.165462 2.956094 3.997304 3.723865 2.820004 13 H 2.821111 2.363481 3.225197 2.535940 2.835724 14 H 3.516547 2.505179 4.261779 2.734561 2.261261 15 H 3.930033 3.591236 4.867449 4.390940 3.141490 16 H 3.390989 3.562062 4.060627 4.339580 3.637429 11 12 13 14 15 11 C 0.000000 12 C 1.362993 0.000000 13 H 1.066216 2.128519 0.000000 14 H 1.074003 2.113159 1.806760 0.000000 15 H 2.110917 1.071344 3.055143 2.429207 0.000000 16 H 2.128847 1.064452 2.491886 3.049920 1.808331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335133 -1.432122 0.460242 2 6 0 -1.285419 -0.754105 -0.240128 3 1 0 -0.203272 -2.488708 0.319304 4 1 0 0.101537 -1.039515 1.348134 5 1 0 -1.867020 -1.285664 -0.970837 6 6 0 -1.346075 0.650747 -0.243489 7 6 0 -0.471809 1.412943 0.469151 8 1 0 -1.962810 1.125247 -0.984823 9 1 0 -0.432018 2.476338 0.325488 10 1 0 -0.037266 1.061240 1.376345 11 6 0 1.504316 0.735405 -0.253955 12 6 0 1.550185 -0.626623 -0.230995 13 1 0 1.255192 1.275979 -1.138565 14 1 0 2.030688 1.299565 0.493131 15 1 0 2.063866 -1.128379 0.564083 16 1 0 1.354714 -1.213576 -1.097214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5019744 3.6619619 2.3343624 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 228.4683252957 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= 5.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000517 0.005763 -0.007002 Ang= 1.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597213134 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.009760569 0.001306712 0.001913440 2 6 0.000425722 -0.001389332 -0.000307294 3 1 -0.001786434 0.000193355 0.000405732 4 1 -0.011917293 0.000743019 0.001220780 5 1 0.000137550 -0.000322654 0.000032893 6 6 0.000322269 0.000986890 -0.000238004 7 6 -0.007040640 -0.000598311 0.001234598 8 1 0.000098390 0.000254474 -0.000017202 9 1 -0.001207079 -0.000217637 0.000149396 10 1 -0.007067278 -0.000602864 -0.000626926 11 6 0.009020256 0.000029560 -0.000799055 12 6 0.009338889 -0.002237786 -0.000243565 13 1 0.007671029 0.001947930 -0.000521582 14 1 -0.001319297 -0.000252075 0.000660144 15 1 0.004007841 0.000798687 -0.002287463 16 1 0.009076645 -0.000639968 -0.000575893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011917293 RMS 0.003818305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009534488 RMS 0.001768186 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 --- -0.03307 0.00553 0.01318 0.01453 0.01524 Eigenvalues --- 0.01618 0.01727 0.02111 0.02255 0.02303 Eigenvalues --- 0.02545 0.02655 0.03074 0.03678 0.03957 Eigenvalues --- 0.05110 0.05668 0.06393 0.06679 0.07098 Eigenvalues --- 0.08439 0.08907 0.09664 0.10887 0.13601 Eigenvalues --- 0.14748 0.14947 0.18844 0.23944 0.24956 Eigenvalues --- 0.27588 0.28708 0.32298 0.33175 0.34080 Eigenvalues --- 0.36026 0.36047 0.37070 0.37109 0.58028 Eigenvalues --- 0.59070 0.64380 Eigenvectors required to have negative eigenvalues: D45 D39 D23 D4 D41 1 -0.23303 -0.23220 0.23075 -0.22543 0.21162 D40 A21 A20 A10 A23 1 0.21048 0.20893 -0.20411 0.19603 -0.19293 RFO step: Lambda0=1.421362369D-03 Lambda=-9.49702585D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.02631004 RMS(Int)= 0.00051835 Iteration 2 RMS(Cart)= 0.00060247 RMS(Int)= 0.00022701 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57258 -0.00029 0.00000 0.00656 0.00651 2.57909 R2 2.02970 -0.00004 0.00000 -0.00008 -0.00008 2.02962 R3 2.01163 0.00069 0.00000 0.00230 0.00232 2.01395 R4 4.36237 0.00953 0.00000 0.13537 0.13524 4.49760 R5 2.03069 -0.00010 0.00000 0.00001 0.00001 2.03070 R6 2.65727 -0.00167 0.00000 -0.02370 -0.02397 2.63330 R7 4.12407 0.00789 0.00000 0.11468 0.11483 4.23890 R8 3.99684 0.00579 0.00000 0.09750 0.09764 4.09447 R9 2.57248 -0.00043 0.00000 0.00536 0.00513 2.57761 R10 2.03098 -0.00012 0.00000 -0.00026 -0.00026 2.03072 R11 2.02918 0.00002 0.00000 -0.00004 -0.00004 2.02914 R12 2.01371 0.00050 0.00000 0.00412 0.00409 2.01779 R13 4.46633 0.00808 0.00000 0.10235 0.10209 4.56842 R14 4.28452 0.00729 0.00000 0.10202 0.10230 4.38682 R15 2.57568 0.00013 0.00000 0.01440 0.01468 2.59036 R16 2.01486 -0.00062 0.00000 -0.00109 -0.00101 2.01385 R17 2.02957 -0.00022 0.00000 -0.00027 -0.00027 2.02930 R18 2.02455 0.00059 0.00000 0.00164 0.00131 2.02585 R19 2.01152 0.00034 0.00000 0.00369 0.00398 2.01550 A1 2.10381 -0.00018 0.00000 -0.00517 -0.00534 2.09847 A2 2.13148 0.00024 0.00000 -0.00032 -0.00038 2.13110 A3 1.68780 -0.00012 0.00000 -0.01287 -0.01296 1.67484 A4 2.00634 -0.00005 0.00000 -0.00478 -0.00520 2.00114 A5 1.48543 0.00089 0.00000 0.00800 0.00828 1.49371 A6 1.80034 -0.00076 0.00000 0.03849 0.03833 1.83867 A7 2.07290 0.00019 0.00000 0.00209 0.00233 2.07523 A8 2.12813 0.00017 0.00000 -0.00975 -0.01015 2.11798 A9 2.05921 -0.00031 0.00000 0.00726 0.00741 2.06662 A10 1.30626 0.00063 0.00000 -0.04228 -0.04218 1.26408 A11 1.62672 -0.00001 0.00000 -0.04859 -0.04832 1.57840 A12 2.12990 0.00035 0.00000 -0.01460 -0.01520 2.11470 A13 2.05724 -0.00027 0.00000 0.01033 0.01064 2.06788 A14 2.07423 0.00002 0.00000 0.00367 0.00392 2.07815 A15 2.10394 -0.00024 0.00000 -0.00184 -0.00205 2.10188 A16 2.12090 0.00004 0.00000 -0.01154 -0.01191 2.10898 A17 1.65161 0.00027 0.00000 -0.00493 -0.00499 1.64663 A18 2.01047 0.00004 0.00000 0.00074 0.00052 2.01099 A19 1.51006 0.00049 0.00000 -0.01250 -0.01253 1.49753 A20 1.83590 -0.00032 0.00000 0.05621 0.05624 1.89214 A21 1.27922 0.00006 0.00000 -0.05864 -0.05864 1.22058 A22 1.72580 -0.00056 0.00000 -0.02009 -0.02014 1.70565 A23 1.94427 0.00060 0.00000 0.06270 0.06273 2.00700 A24 1.32592 -0.00043 0.00000 -0.01163 -0.01152 1.31440 A25 2.12761 -0.00048 0.00000 -0.00389 -0.00421 2.12339 A26 2.09059 0.00053 0.00000 -0.00326 -0.00354 2.08705 A27 2.01011 0.00017 0.00000 -0.00454 -0.00462 2.00549 A28 1.75068 -0.00028 0.00000 -0.01402 -0.01396 1.73671 A29 1.94186 0.00026 0.00000 0.05417 0.05416 1.99602 A30 2.09053 0.00058 0.00000 -0.00900 -0.00954 2.08099 A31 2.13074 -0.00016 0.00000 -0.00283 -0.00328 2.12746 A32 2.01942 -0.00018 0.00000 -0.00130 -0.00139 2.01803 A33 1.19796 -0.00024 0.00000 -0.05786 -0.05799 1.13997 A34 1.19996 -0.00009 0.00000 -0.05101 -0.05091 1.14905 D1 -0.05238 -0.00050 0.00000 -0.01488 -0.01490 -0.06728 D2 -2.96076 -0.00072 0.00000 -0.01387 -0.01388 -2.97465 D3 -2.87278 -0.00050 0.00000 0.02456 0.02459 -2.84819 D4 0.50202 -0.00072 0.00000 0.02557 0.02561 0.52762 D5 1.48808 0.00044 0.00000 -0.01363 -0.01333 1.47475 D6 -1.42031 0.00022 0.00000 -0.01262 -0.01231 -1.43262 D7 -1.73784 0.00038 0.00000 -0.01262 -0.01259 -1.75043 D8 -2.12938 0.00085 0.00000 -0.00237 -0.00283 -2.13221 D9 1.70834 0.00040 0.00000 0.02491 0.02495 1.73329 D10 1.31680 0.00087 0.00000 0.03516 0.03471 1.35151 D11 0.12539 -0.00023 0.00000 -0.00100 -0.00103 0.12436 D12 -0.26615 0.00024 0.00000 0.00926 0.00873 -0.25742 D13 1.91748 -0.00007 0.00000 -0.00048 -0.00065 1.91683 D14 -2.26733 -0.00017 0.00000 -0.00460 -0.00496 -2.27229 D15 -0.26876 -0.00004 0.00000 -0.00729 -0.00733 -0.27608 D16 -0.01809 -0.00009 0.00000 -0.00175 -0.00149 -0.01958 D17 2.89789 0.00036 0.00000 -0.00424 -0.00414 2.89375 D18 -2.92823 -0.00037 0.00000 -0.00011 0.00016 -2.92807 D19 -0.01224 0.00008 0.00000 -0.00260 -0.00250 -0.01474 D20 1.99109 -0.00038 0.00000 0.00833 0.00837 1.99946 D21 -0.28733 -0.00015 0.00000 -0.00986 -0.01006 -0.29738 D22 2.96348 0.00104 0.00000 0.01101 0.01082 2.97430 D23 -0.52135 0.00052 0.00000 -0.03270 -0.03254 -0.55390 D24 1.41560 0.00033 0.00000 0.02857 0.02843 1.44402 D25 0.04961 0.00063 0.00000 0.01272 0.01267 0.06228 D26 2.84796 0.00010 0.00000 -0.03099 -0.03069 2.81727 D27 -1.49827 -0.00008 0.00000 0.03028 0.03028 -1.46799 D28 1.73076 0.00047 0.00000 0.03462 0.03410 1.76486 D29 -1.73687 -0.00008 0.00000 -0.00722 -0.00745 -1.74432 D30 -0.10784 0.00034 0.00000 0.00607 0.00589 -0.10195 D31 -1.93416 -0.00030 0.00000 -0.00815 -0.00835 -1.94251 D32 2.24777 -0.00008 0.00000 -0.00569 -0.00580 2.24197 D33 0.23762 -0.00024 0.00000 -0.00646 -0.00638 0.23124 D34 -2.00985 0.00045 0.00000 -0.02144 -0.02138 -2.03122 D35 0.24990 -0.00017 0.00000 -0.00595 -0.00579 0.24411 D36 2.20286 -0.00019 0.00000 -0.02160 -0.02168 2.18118 D37 -0.00290 -0.00008 0.00000 -0.00146 -0.00158 -0.00448 D38 -1.31497 0.00077 0.00000 0.00840 0.00828 -1.30670 D39 2.14904 -0.00006 0.00000 0.05703 0.05686 2.20590 D40 -2.13496 -0.00011 0.00000 -0.06469 -0.06470 -2.19966 D41 2.83615 0.00073 0.00000 -0.05483 -0.05485 2.78130 D42 0.01698 -0.00010 0.00000 -0.00620 -0.00626 0.01072 D43 1.37337 -0.00086 0.00000 -0.02612 -0.02606 1.34732 D44 0.06130 -0.00001 0.00000 -0.01627 -0.01620 0.04509 D45 -2.75787 -0.00085 0.00000 0.03236 0.03238 -2.72549 D46 -0.11493 0.00024 0.00000 0.00452 0.00435 -0.11058 D47 1.91064 -0.00037 0.00000 0.02914 0.02954 1.94018 D48 -1.58198 0.00043 0.00000 -0.00752 -0.00722 -1.58921 D49 0.13575 -0.00015 0.00000 0.00162 0.00178 0.13753 D50 -1.92489 0.00012 0.00000 -0.02611 -0.02662 -1.95151 D51 1.52688 -0.00082 0.00000 0.02200 0.02173 1.54861 Item Value Threshold Converged? Maximum Force 0.009534 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.102612 0.001800 NO RMS Displacement 0.026558 0.001200 NO Predicted change in Energy=-3.658754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126673 -0.856332 1.450053 2 6 0 -0.203755 -1.585209 2.601340 3 1 0 0.009026 0.208262 1.492033 4 1 0 -0.506439 -1.219915 0.523027 5 1 0 -0.063987 -1.085829 3.542535 6 6 0 -0.181527 -2.978353 2.580294 7 6 0 -0.104536 -3.665379 1.404454 8 1 0 -0.011796 -3.502152 3.503125 9 1 0 0.065921 -4.725538 1.404182 10 1 0 -0.542992 -3.274808 0.512633 11 6 0 1.748759 -2.905110 0.501428 12 6 0 1.714461 -1.534851 0.515345 13 1 0 2.297638 -3.458334 1.228309 14 1 0 1.553266 -3.430980 -0.414221 15 1 0 1.451367 -1.008623 -0.380827 16 1 0 2.242138 -0.965341 1.246620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364794 0.000000 3 H 1.074028 2.119522 0.000000 4 H 1.065736 2.131770 1.801213 0.000000 5 H 2.105963 1.074599 2.425812 3.054697 0.000000 6 C 2.404876 1.393481 3.372705 2.725807 2.126352 7 C 2.809504 2.401976 3.876295 2.630349 3.350688 8 H 3.350919 2.127142 4.220437 3.786061 2.417207 9 H 3.874268 3.371584 4.934910 3.659702 4.223376 10 H 2.626995 2.707864 3.660017 2.055244 3.768472 11 C 2.935068 3.156593 3.701494 2.815362 3.980473 12 C 2.173440 2.834336 2.626951 2.243131 3.539545 13 H 3.563267 3.413324 4.330269 3.656609 4.069606 14 H 3.595348 3.948113 4.388914 3.163799 4.875567 15 H 2.421885 3.459075 2.658715 2.166703 4.206547 16 H 2.380029 2.863895 2.534633 2.853607 3.256372 6 7 8 9 10 6 C 0.000000 7 C 1.364013 0.000000 8 H 1.074611 2.107050 0.000000 9 H 2.120642 1.073775 2.430694 0.000000 10 H 2.119850 1.067771 3.045800 1.808384 0.000000 11 C 2.837790 2.197309 3.530750 2.638345 2.321406 12 C 3.153170 2.939118 3.972035 3.699756 2.850184 13 H 2.864350 2.417506 3.241943 2.572410 2.935141 14 H 3.490200 2.472009 4.219014 2.682287 2.297334 15 H 3.913364 3.558991 4.841861 4.349848 3.148227 16 H 3.421265 3.580781 4.075223 4.347393 3.691791 11 12 13 14 15 11 C 0.000000 12 C 1.370759 0.000000 13 H 1.065684 2.132652 0.000000 14 H 1.073857 2.117872 1.803536 0.000000 15 H 2.112695 1.072035 3.050669 2.424729 0.000000 16 H 2.135752 1.066559 2.493678 3.051608 1.809911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391696 -1.407851 0.471550 2 6 0 -1.305334 -0.706072 -0.260185 3 1 0 -0.298335 -2.470272 0.344734 4 1 0 0.014067 -1.031443 1.382300 5 1 0 -1.881516 -1.223193 -1.005413 6 6 0 -1.315630 0.687367 -0.263184 7 6 0 -0.425655 1.401420 0.484214 8 1 0 -1.887931 1.193969 -1.018576 9 1 0 -0.340007 2.464441 0.359144 10 1 0 -0.063580 1.022084 1.414344 11 6 0 1.522110 0.697327 -0.249701 12 6 0 1.528683 -0.673315 -0.233039 13 1 0 1.351037 1.245014 -1.147729 14 1 0 2.040790 1.239283 0.518689 15 1 0 2.017788 -1.184746 0.572238 16 1 0 1.372824 -1.248387 -1.117657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278460 3.6518445 2.3593157 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 228.6373005800 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= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.001815 0.004891 0.015814 Ang= -1.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724267. 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) = -231.600602455 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0013 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 -0.002142169 0.003696621 -0.001165743 2 6 0.000324764 0.002469667 0.001368491 3 1 -0.001495210 0.000395607 0.000339985 4 1 -0.008993245 0.000135326 0.001055688 5 1 -0.000077363 -0.000062205 -0.000148025 6 6 0.000316607 -0.002603325 0.001822360 7 6 -0.001042508 -0.003137754 -0.002395019 8 1 -0.000080251 0.000251965 -0.000004290 9 1 -0.001789812 -0.000396919 0.000079372 10 1 -0.004116650 -0.001250031 -0.000596144 11 6 0.001026846 0.000193335 -0.000225780 12 6 0.002609981 -0.000863990 0.000388477 13 1 0.005760166 0.001012574 0.001377348 14 1 -0.000126548 0.000094216 -0.000020312 15 1 0.003755103 0.001080302 -0.001657237 16 1 0.006070289 -0.001015387 -0.000219169 ------------------------------------------------------------------- Cartesian Forces: Max 0.008993245 RMS 0.002337784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004434578 RMS 0.001204095 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 --- -0.03614 0.00586 0.01295 0.01431 0.01551 Eigenvalues --- 0.01628 0.01831 0.02097 0.02253 0.02288 Eigenvalues --- 0.02604 0.02759 0.03089 0.03623 0.03898 Eigenvalues --- 0.05231 0.05572 0.06327 0.06688 0.07009 Eigenvalues --- 0.08294 0.08789 0.09575 0.10739 0.13676 Eigenvalues --- 0.14706 0.14929 0.18766 0.23576 0.24479 Eigenvalues --- 0.27502 0.28933 0.32229 0.33162 0.34077 Eigenvalues --- 0.36026 0.36045 0.37068 0.37108 0.58041 Eigenvalues --- 0.59014 0.64452 Eigenvectors required to have negative eigenvalues: D45 D39 D23 D4 D41 1 -0.24359 -0.24046 0.23574 -0.23369 0.22448 D40 A21 A20 A10 A23 1 0.21360 0.21101 -0.20726 0.20313 -0.19827 RFO step: Lambda0=4.157166925D-05 Lambda=-4.80194296D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.02634639 RMS(Int)= 0.00050474 Iteration 2 RMS(Cart)= 0.00047884 RMS(Int)= 0.00023362 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57909 0.00190 0.00000 0.00218 0.00234 2.58143 R2 2.02962 0.00022 0.00000 0.00045 0.00045 2.03007 R3 2.01395 0.00086 0.00000 0.00479 0.00489 2.01884 R4 4.49760 0.00443 0.00000 0.11325 0.11321 4.61082 R5 2.03070 -0.00017 0.00000 -0.00046 -0.00046 2.03024 R6 2.63330 0.00442 0.00000 0.02023 0.02050 2.65380 R7 4.23890 0.00432 0.00000 0.13216 0.13191 4.37081 R8 4.09447 0.00375 0.00000 0.14952 0.14957 4.24404 R9 2.57761 0.00278 0.00000 0.00477 0.00489 2.58250 R10 2.03072 -0.00014 0.00000 -0.00012 -0.00012 2.03060 R11 2.02914 0.00011 0.00000 0.00123 0.00123 2.03037 R12 2.01779 0.00044 0.00000 0.00410 0.00395 2.02175 R13 4.56842 0.00385 0.00000 0.12159 0.12182 4.69024 R14 4.38682 0.00335 0.00000 0.08399 0.08404 4.47086 R15 2.59036 0.00141 0.00000 -0.00389 -0.00417 2.58619 R16 2.01385 0.00192 0.00000 0.01150 0.01132 2.02517 R17 2.02930 -0.00001 0.00000 -0.00037 -0.00037 2.02893 R18 2.02585 0.00077 0.00000 -0.00100 -0.00116 2.02469 R19 2.01550 0.00081 0.00000 0.00335 0.00326 2.01876 A1 2.09847 0.00023 0.00000 0.00022 0.00014 2.09862 A2 2.13110 -0.00031 0.00000 -0.01502 -0.01510 2.11600 A3 1.67484 -0.00090 0.00000 -0.01322 -0.01323 1.66161 A4 2.00114 0.00000 0.00000 0.00325 0.00272 2.00386 A5 1.49371 0.00104 0.00000 0.01308 0.01298 1.50669 A6 1.83867 0.00025 0.00000 0.03651 0.03672 1.87539 A7 2.07523 -0.00030 0.00000 -0.00176 -0.00180 2.07343 A8 2.11798 0.00068 0.00000 0.00847 0.00864 2.12662 A9 2.06662 -0.00044 0.00000 -0.00733 -0.00745 2.05917 A10 1.26408 -0.00022 0.00000 -0.03528 -0.03548 1.22859 A11 1.57840 -0.00067 0.00000 -0.04621 -0.04601 1.53239 A12 2.11470 0.00081 0.00000 0.01561 0.01573 2.13043 A13 2.06788 -0.00067 0.00000 -0.01157 -0.01159 2.05629 A14 2.07815 -0.00019 0.00000 -0.00487 -0.00497 2.07318 A15 2.10188 0.00016 0.00000 -0.00574 -0.00548 2.09641 A16 2.10898 0.00006 0.00000 0.01386 0.01368 2.12267 A17 1.64663 -0.00125 0.00000 -0.03054 -0.03028 1.61635 A18 2.01099 -0.00039 0.00000 -0.01429 -0.01448 1.99652 A19 1.49753 0.00136 0.00000 0.04283 0.04271 1.54024 A20 1.89214 0.00049 0.00000 0.00524 0.00531 1.89745 A21 1.22058 -0.00016 0.00000 -0.00650 -0.00673 1.21385 A22 1.70565 0.00148 0.00000 0.01869 0.01883 1.72448 A23 2.00700 0.00011 0.00000 0.02606 0.02640 2.03340 A24 1.31440 -0.00066 0.00000 -0.01451 -0.01466 1.29974 A25 2.12339 -0.00134 0.00000 -0.02924 -0.02970 2.09369 A26 2.08705 0.00039 0.00000 0.00883 0.00889 2.09593 A27 2.00549 0.00067 0.00000 0.01037 0.01043 2.01592 A28 1.73671 0.00084 0.00000 0.00701 0.00683 1.74355 A29 1.99602 0.00030 0.00000 0.02844 0.02877 2.02479 A30 2.08099 0.00115 0.00000 0.01611 0.01572 2.09671 A31 2.12746 -0.00107 0.00000 -0.03113 -0.03135 2.09611 A32 2.01803 -0.00032 0.00000 -0.00001 -0.00037 2.01766 A33 1.13997 -0.00039 0.00000 -0.02346 -0.02369 1.11628 A34 1.14905 -0.00023 0.00000 -0.02664 -0.02705 1.12200 D1 -0.06728 -0.00008 0.00000 -0.01329 -0.01313 -0.08040 D2 -2.97465 0.00025 0.00000 -0.00927 -0.00911 -2.98376 D3 -2.84819 0.00017 0.00000 0.02434 0.02448 -2.82372 D4 0.52762 0.00051 0.00000 0.02836 0.02849 0.55611 D5 1.47475 0.00062 0.00000 -0.00575 -0.00574 1.46902 D6 -1.43262 0.00096 0.00000 -0.00173 -0.00172 -1.43434 D7 -1.75043 0.00090 0.00000 -0.00947 -0.00894 -1.75937 D8 -2.13221 0.00089 0.00000 0.00127 0.00117 -2.13104 D9 1.73329 0.00110 0.00000 0.02655 0.02700 1.76029 D10 1.35151 0.00109 0.00000 0.03728 0.03712 1.38862 D11 0.12436 -0.00021 0.00000 -0.00646 -0.00629 0.11807 D12 -0.25742 -0.00022 0.00000 0.00428 0.00382 -0.25360 D13 1.91683 -0.00033 0.00000 -0.00385 -0.00397 1.91286 D14 -2.27229 0.00001 0.00000 -0.00225 -0.00256 -2.27485 D15 -0.27608 0.00030 0.00000 0.00605 0.00616 -0.26992 D16 -0.01958 0.00010 0.00000 0.01184 0.01199 -0.00759 D17 2.89375 -0.00019 0.00000 0.00691 0.00708 2.90083 D18 -2.92807 0.00042 0.00000 0.01513 0.01526 -2.91281 D19 -0.01474 0.00013 0.00000 0.01019 0.01035 -0.00439 D20 1.99946 -0.00021 0.00000 -0.00850 -0.00860 1.99086 D21 -0.29738 0.00032 0.00000 0.00775 0.00777 -0.28962 D22 2.97430 0.00006 0.00000 0.01115 0.01130 2.98560 D23 -0.55390 -0.00055 0.00000 -0.01062 -0.01046 -0.56436 D24 1.44402 -0.00080 0.00000 -0.02040 -0.02030 1.42372 D25 0.06228 0.00041 0.00000 0.01695 0.01707 0.07935 D26 2.81727 -0.00020 0.00000 -0.00482 -0.00469 2.81258 D27 -1.46799 -0.00044 0.00000 -0.01460 -0.01453 -1.48253 D28 1.76486 -0.00114 0.00000 -0.02364 -0.02355 1.74131 D29 -1.74432 -0.00161 0.00000 -0.04294 -0.04270 -1.78702 D30 -0.10195 0.00007 0.00000 0.00430 0.00421 -0.09774 D31 -1.94251 0.00017 0.00000 -0.00776 -0.00767 -1.95018 D32 2.24197 -0.00011 0.00000 -0.00517 -0.00464 2.23733 D33 0.23124 -0.00018 0.00000 -0.00474 -0.00464 0.22660 D34 -2.03122 0.00030 0.00000 0.00516 0.00492 -2.02630 D35 0.24411 -0.00023 0.00000 -0.00266 -0.00257 0.24154 D36 2.18118 0.00023 0.00000 0.00039 0.00027 2.18145 D37 -0.00448 0.00028 0.00000 0.02047 0.02056 0.01608 D38 -1.30670 -0.00008 0.00000 -0.00259 -0.00257 -1.30926 D39 2.20590 0.00072 0.00000 0.04443 0.04426 2.25016 D40 -2.19966 -0.00032 0.00000 -0.01219 -0.01180 -2.21146 D41 2.78130 -0.00068 0.00000 -0.03526 -0.03492 2.74638 D42 0.01072 0.00012 0.00000 0.01177 0.01190 0.02262 D43 1.34732 0.00035 0.00000 0.01421 0.01428 1.36159 D44 0.04509 -0.00002 0.00000 -0.00886 -0.00884 0.03625 D45 -2.72549 0.00079 0.00000 0.03817 0.03798 -2.68751 D46 -0.11058 0.00016 0.00000 0.00298 0.00285 -0.10773 D47 1.94018 0.00128 0.00000 0.02973 0.02913 1.96931 D48 -1.58921 0.00060 0.00000 0.00469 0.00441 -1.58480 D49 0.13753 -0.00022 0.00000 -0.00655 -0.00642 0.13111 D50 -1.95151 -0.00081 0.00000 -0.01728 -0.01631 -1.96783 D51 1.54861 -0.00033 0.00000 0.02464 0.02487 1.57348 Item Value Threshold Converged? Maximum Force 0.004435 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.109089 0.001800 NO RMS Displacement 0.026457 0.001200 NO Predicted change in Energy=-2.403441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138045 -0.838590 1.451414 2 6 0 -0.201102 -1.581508 2.596029 3 1 0 -0.002468 0.225788 1.504004 4 1 0 -0.564166 -1.191652 0.537586 5 1 0 -0.038159 -1.093706 3.539290 6 6 0 -0.189739 -2.985544 2.569681 7 6 0 -0.123891 -3.688700 1.399708 8 1 0 -0.014270 -3.503021 3.494926 9 1 0 0.027329 -4.752276 1.417747 10 1 0 -0.567597 -3.320737 0.498411 11 6 0 1.760002 -2.896968 0.506817 12 6 0 1.723863 -1.528894 0.508318 13 1 0 2.338307 -3.417872 1.243501 14 1 0 1.569846 -3.439446 -0.399994 15 1 0 1.473194 -0.996491 -0.387034 16 1 0 2.287767 -0.978874 1.229926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366033 0.000000 3 H 1.074265 2.120918 0.000000 4 H 1.068324 2.126263 1.805161 0.000000 5 H 2.105774 1.074356 2.425846 3.049017 0.000000 6 C 2.421282 1.404329 3.388715 2.736358 2.131236 7 C 2.850614 2.424336 3.917759 2.678123 3.364394 8 H 3.360127 2.129586 4.227047 3.793504 2.409841 9 H 3.917324 3.390325 4.978900 3.715184 4.229700 10 H 2.693286 2.749408 3.729401 2.129448 3.806168 11 C 2.954957 3.152963 3.721866 2.882847 3.959927 12 C 2.198330 2.840211 2.655281 2.312935 3.532832 13 H 3.581654 3.413234 4.338588 3.725416 4.039800 14 H 3.620644 3.945168 4.419425 3.238154 4.858614 15 H 2.449677 3.470472 2.692131 2.245851 4.208284 16 H 2.439939 2.902391 2.602212 2.942471 3.279676 6 7 8 9 10 6 C 0.000000 7 C 1.366602 0.000000 8 H 1.074546 2.106284 0.000000 9 H 2.120239 1.074425 2.424260 0.000000 10 H 2.131969 1.069863 3.052622 1.802337 0.000000 11 C 2.839849 2.230055 3.527624 2.697058 2.365876 12 C 3.167479 2.978848 3.979713 3.754396 2.908881 13 H 2.887330 2.481968 3.257419 2.674251 3.001478 14 H 3.481542 2.483908 4.205218 2.721592 2.321612 15 H 3.932409 3.604319 4.854364 4.410633 3.217291 16 H 3.458280 3.631539 4.098892 4.402661 3.764643 11 12 13 14 15 11 C 0.000000 12 C 1.368552 0.000000 13 H 1.071671 2.118083 0.000000 14 H 1.073662 2.121076 1.814407 0.000000 15 H 2.119680 1.071421 3.044692 2.444901 0.000000 16 H 2.116720 1.068283 2.439559 3.037510 1.810635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355659 -1.436796 0.477170 2 6 0 -1.270508 -0.755948 -0.274856 3 1 0 -0.230658 -2.496030 0.348937 4 1 0 -0.016285 -1.055681 1.415729 5 1 0 -1.804405 -1.283774 -1.043357 6 6 0 -1.334730 0.646910 -0.272625 7 6 0 -0.493471 1.410468 0.486890 8 1 0 -1.912183 1.123656 -1.043282 9 1 0 -0.470768 2.477066 0.359445 10 1 0 -0.128527 1.070733 1.433465 11 6 0 1.503395 0.742685 -0.247780 12 6 0 1.566010 -0.624044 -0.215130 13 1 0 1.340034 1.248875 -1.178137 14 1 0 1.988709 1.322115 0.514769 15 1 0 2.070903 -1.120274 0.589097 16 1 0 1.472958 -1.186334 -1.118679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4359001 3.6169529 2.3310165 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 227.3610590246 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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.001746 0.005367 -0.017459 Ang= 2.10 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=4724183. 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) = -231.602668385 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005093779 -0.000542733 0.002049448 2 6 0.000695621 -0.002529464 -0.001367424 3 1 -0.000520635 -0.000044154 0.000200521 4 1 -0.003589448 -0.000084153 0.000239318 5 1 0.000141928 -0.000202969 0.000187291 6 6 0.000275270 0.002542352 -0.001823047 7 6 -0.003832081 0.000481606 0.002062952 8 1 0.000082967 -0.000045389 -0.000015461 9 1 0.000250482 0.000105748 0.000396523 10 1 -0.001251188 0.001187126 0.000507407 11 6 0.005493994 -0.000092115 -0.000572344 12 6 0.004878505 -0.002308315 0.000200989 13 1 0.000260906 0.000200228 -0.001380493 14 1 -0.000722083 -0.000287670 0.000555822 15 1 0.001184032 0.000633047 -0.001629424 16 1 0.001745508 0.000986857 0.000387923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005493994 RMS 0.001804530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003721297 RMS 0.000892963 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 --- -0.03606 0.00690 0.01109 0.01369 0.01478 Eigenvalues --- 0.01555 0.01753 0.02097 0.02250 0.02279 Eigenvalues --- 0.02593 0.02717 0.03079 0.03593 0.03948 Eigenvalues --- 0.05496 0.05622 0.06336 0.06857 0.07013 Eigenvalues --- 0.08220 0.08680 0.09573 0.10650 0.13793 Eigenvalues --- 0.14706 0.14928 0.18723 0.23303 0.24319 Eigenvalues --- 0.27472 0.29234 0.32216 0.33185 0.34077 Eigenvalues --- 0.36026 0.36044 0.37069 0.37108 0.58134 Eigenvalues --- 0.59027 0.64533 Eigenvectors required to have negative eigenvalues: D23 D45 D4 R13 D39 1 -0.23628 0.21807 0.21660 -0.21178 0.21084 A21 D40 A20 D41 R4 1 -0.20891 -0.20597 0.20592 -0.20179 -0.19792 RFO step: Lambda0=5.504899993D-04 Lambda=-1.72436066D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03098850 RMS(Int)= 0.00084985 Iteration 2 RMS(Cart)= 0.00089463 RMS(Int)= 0.00042340 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00042340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58143 -0.00152 0.00000 0.00998 0.01001 2.59143 R2 2.03007 -0.00010 0.00000 -0.00027 -0.00027 2.02980 R3 2.01884 0.00018 0.00000 0.00357 0.00389 2.02273 R4 4.61082 0.00329 0.00000 0.10844 0.10835 4.71916 R5 2.03024 0.00009 0.00000 0.00030 0.00030 2.03054 R6 2.65380 -0.00372 0.00000 -0.03708 -0.03757 2.61623 R7 4.37081 0.00294 0.00000 0.11511 0.11512 4.48593 R8 4.24404 0.00235 0.00000 0.12910 0.12934 4.37338 R9 2.58250 -0.00227 0.00000 0.00549 0.00496 2.58746 R10 2.03060 0.00002 0.00000 -0.00015 -0.00015 2.03045 R11 2.03037 -0.00006 0.00000 -0.00084 -0.00084 2.02953 R12 2.02175 -0.00014 0.00000 0.00281 0.00276 2.02451 R13 4.69024 0.00213 0.00000 0.05474 0.05443 4.74467 R14 4.47086 0.00231 0.00000 0.07180 0.07219 4.54305 R15 2.58619 -0.00036 0.00000 0.02355 0.02404 2.61023 R16 2.02517 -0.00183 0.00000 -0.00399 -0.00396 2.02120 R17 2.02893 -0.00020 0.00000 0.00006 0.00006 2.02899 R18 2.02469 0.00095 0.00000 0.00195 0.00149 2.02618 R19 2.01876 0.00026 0.00000 0.00514 0.00549 2.02425 A1 2.09862 -0.00015 0.00000 -0.00981 -0.01027 2.08834 A2 2.11600 0.00018 0.00000 -0.00084 -0.00101 2.11499 A3 1.66161 0.00018 0.00000 -0.01565 -0.01576 1.64585 A4 2.00386 0.00005 0.00000 -0.00782 -0.00860 1.99526 A5 1.50669 0.00003 0.00000 0.00884 0.00919 1.51588 A6 1.87539 -0.00046 0.00000 0.05475 0.05455 1.92994 A7 2.07343 0.00035 0.00000 0.00379 0.00409 2.07752 A8 2.12662 -0.00025 0.00000 -0.01488 -0.01529 2.11133 A9 2.05917 0.00001 0.00000 0.01106 0.01117 2.07035 A10 1.22859 0.00047 0.00000 -0.05710 -0.05676 1.17183 A11 1.53239 0.00038 0.00000 -0.06339 -0.06268 1.46971 A12 2.13043 -0.00003 0.00000 -0.02327 -0.02427 2.10616 A13 2.05629 0.00022 0.00000 0.01758 0.01812 2.07440 A14 2.07318 -0.00006 0.00000 0.00564 0.00604 2.07922 A15 2.09641 -0.00024 0.00000 -0.00237 -0.00260 2.09381 A16 2.12267 -0.00037 0.00000 -0.02664 -0.02737 2.09530 A17 1.61635 0.00095 0.00000 0.00767 0.00782 1.62417 A18 1.99652 0.00066 0.00000 0.01142 0.01126 2.00778 A19 1.54024 -0.00051 0.00000 -0.02388 -0.02413 1.51611 A20 1.89745 -0.00063 0.00000 0.06129 0.06163 1.95908 A21 1.21385 0.00030 0.00000 -0.06348 -0.06359 1.15027 A22 1.72448 -0.00144 0.00000 -0.02923 -0.02933 1.69515 A23 2.03340 0.00002 0.00000 0.05958 0.05955 2.09295 A24 1.29974 0.00039 0.00000 0.00434 0.00450 1.30424 A25 2.09369 0.00084 0.00000 0.00782 0.00748 2.10118 A26 2.09593 0.00006 0.00000 -0.00956 -0.00981 2.08613 A27 2.01592 -0.00048 0.00000 -0.01484 -0.01519 2.00073 A28 1.74355 -0.00068 0.00000 -0.02171 -0.02183 1.72172 A29 2.02479 -0.00035 0.00000 0.05532 0.05505 2.07984 A30 2.09671 -0.00029 0.00000 -0.02211 -0.02308 2.07363 A31 2.09611 0.00089 0.00000 0.01122 0.01061 2.10672 A32 2.01766 -0.00019 0.00000 -0.01189 -0.01217 2.00549 A33 1.11628 0.00035 0.00000 -0.05557 -0.05582 1.06046 A34 1.12200 0.00030 0.00000 -0.05397 -0.05377 1.06822 D1 -0.08040 -0.00026 0.00000 -0.01957 -0.01953 -0.09994 D2 -2.98376 -0.00083 0.00000 -0.02100 -0.02100 -3.00476 D3 -2.82372 -0.00050 0.00000 0.03664 0.03682 -2.78690 D4 0.55611 -0.00107 0.00000 0.03521 0.03535 0.59146 D5 1.46902 -0.00013 0.00000 -0.01918 -0.01869 1.45032 D6 -1.43434 -0.00070 0.00000 -0.02061 -0.02016 -1.45450 D7 -1.75937 0.00005 0.00000 -0.01894 -0.01911 -1.77849 D8 -2.13104 0.00012 0.00000 -0.01136 -0.01207 -2.14311 D9 1.76029 -0.00013 0.00000 0.03495 0.03492 1.79521 D10 1.38862 -0.00007 0.00000 0.04253 0.04196 1.43059 D11 0.11807 0.00004 0.00000 0.00085 0.00082 0.11888 D12 -0.25360 0.00010 0.00000 0.00843 0.00786 -0.24574 D13 1.91286 -0.00011 0.00000 0.00010 0.00009 1.91295 D14 -2.27485 -0.00027 0.00000 -0.00882 -0.00932 -2.28417 D15 -0.26992 -0.00024 0.00000 -0.01014 -0.01009 -0.28001 D16 -0.00759 -0.00002 0.00000 0.00004 0.00060 -0.00699 D17 2.90083 0.00061 0.00000 0.00075 0.00101 2.90184 D18 -2.91281 -0.00062 0.00000 -0.00047 0.00005 -2.91276 D19 -0.00439 0.00000 0.00000 0.00024 0.00046 -0.00393 D20 1.99086 0.00013 0.00000 0.02183 0.02181 2.01267 D21 -0.28962 -0.00026 0.00000 -0.01131 -0.01135 -0.30097 D22 2.98560 0.00081 0.00000 0.01410 0.01372 2.99932 D23 -0.56436 0.00109 0.00000 -0.03400 -0.03360 -0.59796 D24 1.42372 0.00086 0.00000 0.03737 0.03720 1.46092 D25 0.07935 0.00014 0.00000 0.01191 0.01177 0.09112 D26 2.81258 0.00042 0.00000 -0.03619 -0.03555 2.77703 D27 -1.48253 0.00019 0.00000 0.03518 0.03525 -1.44728 D28 1.74131 0.00075 0.00000 0.04504 0.04390 1.78521 D29 -1.78702 0.00083 0.00000 -0.00290 -0.00367 -1.79070 D30 -0.09774 0.00018 0.00000 0.00421 0.00406 -0.09368 D31 -1.95018 0.00006 0.00000 0.00304 0.00233 -1.94785 D32 2.23733 0.00033 0.00000 0.00632 0.00588 2.24322 D33 0.22660 -0.00011 0.00000 -0.00493 -0.00482 0.22179 D34 -2.02630 -0.00003 0.00000 -0.02911 -0.02875 -2.05505 D35 0.24154 -0.00007 0.00000 -0.00501 -0.00484 0.23670 D36 2.18145 -0.00043 0.00000 -0.02606 -0.02557 2.15588 D37 0.01608 -0.00042 0.00000 -0.01327 -0.01330 0.00278 D38 -1.30926 0.00021 0.00000 -0.01573 -0.01600 -1.32526 D39 2.25016 -0.00088 0.00000 0.04938 0.04911 2.29927 D40 -2.21146 0.00023 0.00000 -0.07214 -0.07204 -2.28350 D41 2.74638 0.00087 0.00000 -0.07461 -0.07473 2.67165 D42 0.02262 -0.00022 0.00000 -0.00949 -0.00963 0.01299 D43 1.36159 -0.00077 0.00000 -0.02484 -0.02450 1.33709 D44 0.03625 -0.00014 0.00000 -0.02730 -0.02720 0.00905 D45 -2.68751 -0.00123 0.00000 0.03782 0.03791 -2.64960 D46 -0.10773 0.00009 0.00000 0.00293 0.00286 -0.10487 D47 1.96931 -0.00124 0.00000 0.02304 0.02407 1.99338 D48 -1.58480 -0.00017 0.00000 -0.02126 -0.02033 -1.60514 D49 0.13111 0.00003 0.00000 0.00288 0.00289 0.13401 D50 -1.96783 0.00055 0.00000 -0.02827 -0.02960 -1.99742 D51 1.57348 -0.00045 0.00000 0.03671 0.03591 1.60939 Item Value Threshold Converged? Maximum Force 0.003721 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.113346 0.001800 NO RMS Displacement 0.031406 0.001200 NO Predicted change in Energy=-6.825229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155794 -0.864944 1.433052 2 6 0 -0.198360 -1.590676 2.595825 3 1 0 -0.046078 0.202670 1.476670 4 1 0 -0.620688 -1.224118 0.538298 5 1 0 -0.027971 -1.088615 3.530431 6 6 0 -0.176874 -2.974769 2.572956 7 6 0 -0.120657 -3.652958 1.384813 8 1 0 0.012773 -3.505596 3.487689 9 1 0 0.027366 -4.716679 1.380785 10 1 0 -0.615376 -3.260757 0.519266 11 6 0 1.763123 -2.911270 0.532932 12 6 0 1.733328 -1.530345 0.541292 13 1 0 2.376502 -3.443441 1.229027 14 1 0 1.560107 -3.439400 -0.379583 15 1 0 1.498283 -1.013076 -0.368002 16 1 0 2.331191 -0.974517 1.234877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371328 0.000000 3 H 1.074122 2.119384 0.000000 4 H 1.070382 2.132169 1.801789 0.000000 5 H 2.113142 1.074517 2.426042 3.053283 0.000000 6 C 2.398163 1.384448 3.363787 2.720585 2.120497 7 C 2.788652 2.392821 3.857442 2.620283 3.344864 8 H 3.350074 2.122950 4.218874 3.782238 2.417702 9 H 3.856442 3.361423 4.920831 3.650718 4.217450 10 H 2.605022 2.697252 3.638138 2.036735 3.759037 11 C 2.946169 3.137979 3.722966 2.920457 3.938920 12 C 2.192436 2.820667 2.654159 2.373852 3.497464 13 H 3.619779 3.454097 4.384558 3.792842 4.077151 14 H 3.585776 3.919571 4.392059 3.241272 4.830775 15 H 2.449838 3.463594 2.695534 2.314294 4.187235 16 H 2.497273 2.937764 2.663764 3.043208 3.293665 6 7 8 9 10 6 C 0.000000 7 C 1.369227 0.000000 8 H 1.074468 2.112251 0.000000 9 H 2.120669 1.073979 2.430222 0.000000 10 H 2.119366 1.071326 3.044019 1.809707 0.000000 11 C 2.815904 2.196458 3.485332 2.644089 2.404076 12 C 3.140524 2.941815 3.942485 3.710496 2.917400 13 H 2.923274 2.510771 3.269960 2.676305 3.080336 14 H 3.456945 2.446154 4.165864 2.660758 2.360629 15 H 3.911984 3.558412 4.825531 4.351842 3.210431 16 H 3.475896 3.634293 4.105677 4.396894 3.797532 11 12 13 14 15 11 C 0.000000 12 C 1.381272 0.000000 13 H 1.069574 2.132273 0.000000 14 H 1.073694 2.126619 1.803924 0.000000 15 H 2.117773 1.072207 3.037835 2.427139 0.000000 16 H 2.136924 1.071189 2.469347 3.045768 1.806777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422469 -1.397593 0.490253 2 6 0 -1.294807 -0.689870 -0.296319 3 1 0 -0.353066 -2.463829 0.380424 4 1 0 -0.121052 -1.032790 1.450350 5 1 0 -1.828469 -1.202853 -1.075189 6 6 0 -1.293630 0.694576 -0.294027 7 6 0 -0.424277 1.391034 0.502186 8 1 0 -1.822151 1.214838 -1.071506 9 1 0 -0.340554 2.456944 0.400914 10 1 0 -0.148203 1.003730 1.462144 11 6 0 1.521736 0.692415 -0.239023 12 6 0 1.524963 -0.688784 -0.225201 13 1 0 1.446486 1.224065 -1.164049 14 1 0 2.016189 1.230610 0.547541 15 1 0 2.017408 -1.196301 0.580748 16 1 0 1.464315 -1.245086 -1.138599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4982594 3.6330139 2.3779646 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 228.1745010033 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= 5.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.002998 0.004327 0.021402 Ang= -2.53 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=4724212. 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) = -231.602918117 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 0.004912006 0.003891503 -0.003170513 2 6 -0.000072396 0.002694596 0.002956653 3 1 -0.000226484 0.000423480 -0.000044978 4 1 -0.001065290 -0.000185223 0.000525781 5 1 -0.000325021 0.000223039 -0.000203471 6 6 0.000208282 -0.002277077 0.004025519 7 6 0.005079255 -0.003532402 -0.004491592 8 1 -0.000150669 0.000231595 0.000059310 9 1 -0.001129909 -0.000343358 -0.000276940 10 1 0.000965050 -0.001436039 -0.000741605 11 6 -0.005769219 -0.001231592 0.000458375 12 6 -0.004144475 0.000828220 0.000199650 13 1 0.000076719 0.000047882 0.001974600 14 1 0.000876537 0.000624143 -0.000822621 15 1 0.001048028 0.001217707 -0.001324476 16 1 -0.000282415 -0.001176473 0.000876309 ------------------------------------------------------------------- Cartesian Forces: Max 0.005769219 RMS 0.002128223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766188 RMS 0.001273097 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 --- -0.04427 0.00680 0.01113 0.01371 0.01514 Eigenvalues --- 0.01581 0.01774 0.02081 0.02246 0.02294 Eigenvalues --- 0.02593 0.02878 0.03157 0.03533 0.03914 Eigenvalues --- 0.05392 0.05665 0.06249 0.06786 0.07337 Eigenvalues --- 0.08044 0.08518 0.09533 0.10478 0.13937 Eigenvalues --- 0.14660 0.14918 0.18623 0.22832 0.23818 Eigenvalues --- 0.27426 0.29541 0.32135 0.33206 0.34076 Eigenvalues --- 0.36025 0.36042 0.37066 0.37107 0.58250 Eigenvalues --- 0.58963 0.64720 Eigenvectors required to have negative eigenvalues: D23 D41 D4 D45 A21 1 -0.23953 -0.23647 0.22953 0.22666 -0.22096 A20 D40 D39 A10 A23 1 0.21981 -0.21839 0.21480 -0.19339 0.19335 RFO step: Lambda0=2.708854975D-04 Lambda=-8.63832063D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01883144 RMS(Int)= 0.00028102 Iteration 2 RMS(Cart)= 0.00026143 RMS(Int)= 0.00012112 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59143 0.00358 0.00000 -0.00159 -0.00168 2.58976 R2 2.02980 0.00040 0.00000 0.00061 0.00061 2.03041 R3 2.02273 0.00094 0.00000 0.00154 0.00153 2.02426 R4 4.71916 -0.00233 0.00000 -0.01332 -0.01330 4.70586 R5 2.03054 -0.00012 0.00000 -0.00012 -0.00012 2.03042 R6 2.61623 0.00577 0.00000 0.02450 0.02435 2.64057 R7 4.48593 -0.00118 0.00000 -0.00020 -0.00003 4.48590 R8 4.37338 0.00005 0.00000 0.02526 0.02515 4.39853 R9 2.58746 0.00566 0.00000 0.00162 0.00154 2.58901 R10 2.03045 -0.00009 0.00000 -0.00004 -0.00004 2.03041 R11 2.02953 0.00019 0.00000 0.00072 0.00072 2.03024 R12 2.02451 0.00064 0.00000 0.00099 0.00105 2.02556 R13 4.74467 -0.00226 0.00000 -0.01386 -0.01401 4.73066 R14 4.54305 -0.00224 0.00000 -0.01579 -0.01570 4.52735 R15 2.61023 0.00215 0.00000 -0.01257 -0.01242 2.59781 R16 2.02120 0.00258 0.00000 0.00444 0.00451 2.02571 R17 2.02899 0.00023 0.00000 0.00033 0.00033 2.02932 R18 2.02618 0.00159 0.00000 0.00281 0.00280 2.02897 R19 2.02425 0.00121 0.00000 -0.00025 -0.00018 2.02408 A1 2.08834 0.00037 0.00000 0.00260 0.00261 2.09095 A2 2.11499 -0.00028 0.00000 -0.00118 -0.00134 2.11365 A3 1.64585 -0.00105 0.00000 -0.00858 -0.00855 1.63730 A4 1.99526 -0.00018 0.00000 0.00164 0.00174 1.99700 A5 1.51588 0.00068 0.00000 0.01651 0.01659 1.53246 A6 1.92994 0.00074 0.00000 -0.01288 -0.01302 1.91693 A7 2.07752 -0.00060 0.00000 -0.00467 -0.00459 2.07293 A8 2.11133 0.00084 0.00000 0.01418 0.01403 2.12537 A9 2.07035 -0.00037 0.00000 -0.00984 -0.00977 2.06057 A10 1.17183 -0.00053 0.00000 0.01703 0.01708 1.18892 A11 1.46971 -0.00037 0.00000 0.01241 0.01239 1.48210 A12 2.10616 0.00090 0.00000 0.01762 0.01748 2.12364 A13 2.07440 -0.00084 0.00000 -0.01249 -0.01242 2.06199 A14 2.07922 -0.00021 0.00000 -0.00531 -0.00525 2.07397 A15 2.09381 0.00049 0.00000 0.00142 0.00133 2.09513 A16 2.09530 0.00025 0.00000 0.01004 0.01005 2.10535 A17 1.62417 -0.00159 0.00000 -0.00338 -0.00340 1.62076 A18 2.00778 -0.00081 0.00000 -0.00524 -0.00525 2.00253 A19 1.51611 0.00122 0.00000 0.01368 0.01367 1.52977 A20 1.95908 0.00072 0.00000 -0.02428 -0.02427 1.93481 A21 1.15027 -0.00029 0.00000 0.02555 0.02555 1.17582 A22 1.69515 0.00217 0.00000 0.02166 0.02156 1.71670 A23 2.09295 -0.00028 0.00000 -0.02762 -0.02767 2.06528 A24 1.30424 -0.00043 0.00000 0.00193 0.00201 1.30625 A25 2.10118 -0.00157 0.00000 -0.01454 -0.01453 2.08665 A26 2.08613 0.00002 0.00000 0.00852 0.00841 2.09453 A27 2.00073 0.00093 0.00000 0.01056 0.01058 2.01131 A28 1.72172 0.00163 0.00000 0.01492 0.01481 1.73653 A29 2.07984 -0.00015 0.00000 -0.02265 -0.02281 2.05704 A30 2.07363 0.00111 0.00000 0.01736 0.01724 2.09087 A31 2.10672 -0.00165 0.00000 -0.01797 -0.01805 2.08868 A32 2.00549 -0.00008 0.00000 0.00350 0.00364 2.00913 A33 1.06046 -0.00017 0.00000 0.02503 0.02505 1.08551 A34 1.06822 0.00005 0.00000 0.02292 0.02303 1.09125 D1 -0.09994 0.00041 0.00000 0.00345 0.00343 -0.09651 D2 -3.00476 0.00113 0.00000 0.00645 0.00640 -2.99836 D3 -2.78690 0.00067 0.00000 -0.00476 -0.00475 -2.79165 D4 0.59146 0.00138 0.00000 -0.00176 -0.00178 0.58969 D5 1.45032 0.00063 0.00000 0.01777 0.01785 1.46817 D6 -1.45450 0.00134 0.00000 0.02077 0.02082 -1.43368 D7 -1.77849 0.00091 0.00000 0.01445 0.01432 -1.76417 D8 -2.14311 0.00041 0.00000 0.01235 0.01223 -2.13087 D9 1.79521 0.00102 0.00000 0.00636 0.00629 1.80149 D10 1.43059 0.00052 0.00000 0.00427 0.00420 1.43479 D11 0.11888 -0.00008 0.00000 -0.00740 -0.00748 0.11141 D12 -0.24574 -0.00058 0.00000 -0.00950 -0.00956 -0.25529 D13 1.91295 -0.00009 0.00000 0.00895 0.00903 1.92199 D14 -2.28417 0.00034 0.00000 0.01265 0.01267 -2.27150 D15 -0.28001 0.00050 0.00000 0.01936 0.01935 -0.26066 D16 -0.00699 0.00016 0.00000 -0.00269 -0.00260 -0.00959 D17 2.90184 -0.00059 0.00000 -0.00437 -0.00433 2.89752 D18 -2.91276 0.00090 0.00000 -0.00037 -0.00031 -2.91307 D19 -0.00393 0.00015 0.00000 -0.00205 -0.00203 -0.00596 D20 2.01267 -0.00023 0.00000 -0.00469 -0.00481 2.00785 D21 -0.30097 0.00065 0.00000 0.02250 0.02235 -0.27862 D22 2.99932 -0.00080 0.00000 -0.00287 -0.00293 2.99639 D23 -0.59796 -0.00119 0.00000 0.01129 0.01136 -0.58659 D24 1.46092 -0.00131 0.00000 -0.01677 -0.01681 1.44411 D25 0.09112 0.00004 0.00000 -0.00025 -0.00028 0.09084 D26 2.77703 -0.00035 0.00000 0.01390 0.01401 2.79104 D27 -1.44728 -0.00047 0.00000 -0.01415 -0.01416 -1.46144 D28 1.78521 -0.00159 0.00000 -0.01926 -0.01942 1.76579 D29 -1.79070 -0.00165 0.00000 -0.00435 -0.00446 -1.79516 D30 -0.09368 -0.00019 0.00000 -0.00309 -0.00312 -0.09681 D31 -1.94785 0.00037 0.00000 0.00432 0.00410 -1.94375 D32 2.24322 -0.00021 0.00000 0.00238 0.00224 2.24546 D33 0.22179 0.00005 0.00000 0.00555 0.00558 0.22737 D34 -2.05505 0.00034 0.00000 0.02427 0.02437 -2.03068 D35 0.23670 -0.00004 0.00000 0.00526 0.00529 0.24199 D36 2.15588 0.00084 0.00000 0.02071 0.02072 2.17660 D37 0.00278 0.00059 0.00000 0.00007 0.00000 0.00277 D38 -1.32526 -0.00077 0.00000 -0.02245 -0.02273 -1.34799 D39 2.29927 0.00069 0.00000 -0.03029 -0.03041 2.26885 D40 -2.28350 0.00011 0.00000 0.02777 0.02778 -2.25572 D41 2.67165 -0.00125 0.00000 0.00525 0.00506 2.67670 D42 0.01299 0.00020 0.00000 -0.00260 -0.00263 0.01036 D43 1.33709 0.00130 0.00000 0.01419 0.01434 1.35143 D44 0.00905 -0.00006 0.00000 -0.00833 -0.00838 0.00067 D45 -2.64960 0.00140 0.00000 -0.01618 -0.01607 -2.66567 D46 -0.10487 -0.00006 0.00000 -0.00238 -0.00241 -0.10727 D47 1.99338 0.00141 0.00000 -0.01177 -0.01130 1.98207 D48 -1.60514 0.00007 0.00000 0.00108 0.00137 -1.60376 D49 0.13401 -0.00019 0.00000 -0.01002 -0.00995 0.12406 D50 -1.99742 -0.00085 0.00000 0.00914 0.00861 -1.98881 D51 1.60939 0.00022 0.00000 -0.00235 -0.00266 1.60673 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.084618 0.001800 NO RMS Displacement 0.018724 0.001200 NO Predicted change in Energy=-2.999654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156891 -0.840958 1.440751 2 6 0 -0.203943 -1.581981 2.592611 3 1 0 -0.043266 0.226010 1.496451 4 1 0 -0.616156 -1.190905 0.538496 5 1 0 -0.035662 -1.088620 3.532144 6 6 0 -0.180795 -2.978943 2.570286 7 6 0 -0.120997 -3.678761 1.393980 8 1 0 0.009666 -3.497440 3.491872 9 1 0 0.030043 -4.742358 1.407971 10 1 0 -0.601472 -3.305535 0.511496 11 6 0 1.761134 -2.908301 0.512862 12 6 0 1.732728 -1.533957 0.526212 13 1 0 2.364585 -3.431680 1.227719 14 1 0 1.566445 -3.440670 -0.399212 15 1 0 1.514909 -0.995987 -0.377086 16 1 0 2.320544 -0.998404 1.243777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370441 0.000000 3 H 1.074446 2.120428 0.000000 4 H 1.071192 2.131256 1.803755 0.000000 5 H 2.109492 1.074451 2.423294 3.051125 0.000000 6 C 2.418139 1.397332 3.382862 2.741311 2.125924 7 C 2.838415 2.416627 3.906889 2.677025 3.359741 8 H 3.360318 2.126802 4.224759 3.799235 2.409584 9 H 3.906013 3.383210 4.969697 3.713001 4.226846 10 H 2.671200 2.731247 3.708577 2.114853 3.789350 11 C 2.968789 3.153730 3.747961 2.932851 3.956738 12 C 2.210722 2.832491 2.681978 2.373835 3.515844 13 H 3.621473 3.446977 4.387330 3.792218 4.069581 14 H 3.621305 3.942082 4.430491 3.271771 4.853292 15 H 2.474567 3.480940 2.726046 2.327600 4.206534 16 H 2.490236 2.921121 2.674067 3.026332 3.285798 6 7 8 9 10 6 C 0.000000 7 C 1.370044 0.000000 8 H 1.074447 2.109764 0.000000 9 H 2.122513 1.074359 2.427525 0.000000 10 H 2.126558 1.071882 3.048436 1.807468 0.000000 11 C 2.830030 2.216392 3.505599 2.676128 2.395768 12 C 3.150840 2.964709 3.952132 3.737709 2.930392 13 H 2.913145 2.503359 3.267469 2.683365 3.053912 14 H 3.476199 2.473800 4.191339 2.705704 2.355317 15 H 3.936309 3.606957 4.846840 4.407556 3.256172 16 H 3.455265 3.628773 4.079126 4.392100 3.794373 11 12 13 14 15 11 C 0.000000 12 C 1.374702 0.000000 13 H 1.071960 2.119601 0.000000 14 H 1.073871 2.125938 1.812184 0.000000 15 H 2.123577 1.073687 3.038083 2.445326 0.000000 16 H 2.120114 1.071095 2.433728 3.038542 1.810042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433232 -1.419331 0.485308 2 6 0 -1.301287 -0.692938 -0.287314 3 1 0 -0.374796 -2.485375 0.364604 4 1 0 -0.116898 -1.064329 1.445182 5 1 0 -1.845459 -1.195455 -1.065644 6 6 0 -1.293547 0.704373 -0.287440 7 6 0 -0.424286 1.419057 0.493989 8 1 0 -1.827055 1.214057 -1.068483 9 1 0 -0.347100 2.484229 0.376950 10 1 0 -0.124283 1.050490 1.454764 11 6 0 1.535880 0.683123 -0.233017 12 6 0 1.530470 -0.691531 -0.222839 13 1 0 1.439003 1.205399 -1.164114 14 1 0 2.041283 1.223976 0.544958 15 1 0 2.032109 -1.221251 0.564916 16 1 0 1.439210 -1.228256 -1.145251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4305113 3.6127152 2.3413278 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 227.2324213674 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= 5.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000381 -0.000775 0.002034 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603126935 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.001643795 -0.000977685 0.000177251 2 6 0.000829733 -0.001547107 -0.000720903 3 1 0.000508680 -0.000062134 -0.000057475 4 1 -0.000187215 -0.000541200 0.000626324 5 1 0.000078179 0.000018916 0.000046908 6 6 0.000218207 0.001260795 -0.000672204 7 6 -0.000821957 0.001336823 0.000190797 8 1 -0.000046940 0.000096186 0.000143126 9 1 -0.000057540 0.000135997 0.000049498 10 1 0.000897095 -0.000147588 0.000237167 11 6 0.000635776 -0.000310338 0.000464334 12 6 0.002007602 0.000518034 -0.000606146 13 1 -0.001224831 -0.000380809 -0.000313794 14 1 -0.000211593 0.000210448 0.000166375 15 1 -0.000287033 0.000053633 0.000057410 16 1 -0.000694369 0.000336029 0.000211333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007602 RMS 0.000673674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002215697 RMS 0.000389997 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05285 0.00703 0.00874 0.01420 0.01531 Eigenvalues --- 0.01662 0.01805 0.02089 0.02240 0.02327 Eigenvalues --- 0.02592 0.02781 0.03077 0.03557 0.03968 Eigenvalues --- 0.05444 0.06075 0.06311 0.06843 0.08023 Eigenvalues --- 0.08477 0.08553 0.09704 0.10528 0.14212 Eigenvalues --- 0.14684 0.14923 0.18668 0.22994 0.24039 Eigenvalues --- 0.27461 0.30311 0.32201 0.33481 0.34112 Eigenvalues --- 0.36027 0.36043 0.37069 0.37108 0.58555 Eigenvalues --- 0.59015 0.64966 Eigenvectors required to have negative eigenvalues: D23 D40 D41 A21 D45 1 -0.24695 -0.22733 -0.22732 -0.22572 0.22556 A20 D4 D39 A23 A33 1 0.22487 0.22323 0.21971 0.20035 -0.19710 RFO step: Lambda0=1.290399956D-05 Lambda=-1.73184599D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01108829 RMS(Int)= 0.00013414 Iteration 2 RMS(Cart)= 0.00012135 RMS(Int)= 0.00005546 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58976 -0.00092 0.00000 0.00166 0.00163 2.59139 R2 2.03041 -0.00001 0.00000 -0.00066 -0.00066 2.02975 R3 2.02426 -0.00050 0.00000 -0.00242 -0.00240 2.02186 R4 4.70586 0.00000 0.00000 -0.01790 -0.01785 4.68802 R5 2.03042 0.00006 0.00000 -0.00004 -0.00004 2.03038 R6 2.64057 -0.00222 0.00000 -0.01328 -0.01329 2.62729 R7 4.48590 0.00026 0.00000 0.01729 0.01731 4.50321 R8 4.39853 0.00038 0.00000 0.03843 0.03840 4.43692 R9 2.58901 -0.00095 0.00000 0.00211 0.00214 2.59114 R10 2.03041 0.00007 0.00000 0.00005 0.00005 2.03046 R11 2.03024 -0.00014 0.00000 0.00002 0.00002 2.03027 R12 2.02556 -0.00068 0.00000 -0.00116 -0.00116 2.02441 R13 4.73066 -0.00034 0.00000 -0.00800 -0.00799 4.72268 R14 4.52735 -0.00018 0.00000 -0.01875 -0.01879 4.50856 R15 2.59781 0.00000 0.00000 0.00683 0.00684 2.60465 R16 2.02571 -0.00072 0.00000 0.00166 0.00169 2.02740 R17 2.02932 -0.00021 0.00000 -0.00005 -0.00005 2.02928 R18 2.02897 -0.00011 0.00000 -0.00155 -0.00152 2.02746 R19 2.02408 -0.00039 0.00000 -0.00297 -0.00306 2.02102 A1 2.09095 -0.00007 0.00000 0.00170 0.00169 2.09264 A2 2.11365 -0.00005 0.00000 -0.01344 -0.01358 2.10007 A3 1.63730 0.00005 0.00000 0.00245 0.00253 1.63983 A4 1.99700 0.00021 0.00000 0.00658 0.00664 2.00365 A5 1.53246 -0.00046 0.00000 -0.01647 -0.01657 1.51590 A6 1.91693 0.00018 0.00000 0.02647 0.02659 1.94352 A7 2.07293 0.00010 0.00000 0.00317 0.00320 2.07613 A8 2.12537 -0.00020 0.00000 -0.00998 -0.01009 2.11528 A9 2.06057 0.00019 0.00000 0.00707 0.00713 2.06771 A10 1.18892 -0.00012 0.00000 -0.02255 -0.02262 1.16629 A11 1.48210 -0.00019 0.00000 -0.02631 -0.02630 1.45580 A12 2.12364 -0.00036 0.00000 -0.00423 -0.00428 2.11935 A13 2.06199 0.00013 0.00000 0.00429 0.00430 2.06628 A14 2.07397 0.00030 0.00000 0.00066 0.00071 2.07467 A15 2.09513 -0.00016 0.00000 -0.00368 -0.00366 2.09148 A16 2.10535 0.00024 0.00000 0.01143 0.01138 2.11673 A17 1.62076 0.00006 0.00000 -0.00406 -0.00398 1.61678 A18 2.00253 -0.00002 0.00000 -0.00727 -0.00726 1.99527 A19 1.52977 -0.00021 0.00000 0.00691 0.00692 1.53669 A20 1.93481 -0.00003 0.00000 -0.00505 -0.00507 1.92973 A21 1.17582 0.00003 0.00000 0.00386 0.00386 1.17969 A22 1.71670 -0.00049 0.00000 0.00023 0.00018 1.71688 A23 2.06528 -0.00008 0.00000 0.00035 0.00034 2.06562 A24 1.30625 0.00001 0.00000 -0.00068 -0.00067 1.30558 A25 2.08665 0.00062 0.00000 0.00746 0.00747 2.09411 A26 2.09453 -0.00033 0.00000 -0.00744 -0.00743 2.08710 A27 2.01131 -0.00012 0.00000 -0.00179 -0.00180 2.00951 A28 1.73653 -0.00077 0.00000 -0.01652 -0.01649 1.72004 A29 2.05704 0.00000 0.00000 0.00626 0.00618 2.06322 A30 2.09087 -0.00021 0.00000 -0.00607 -0.00605 2.08481 A31 2.08868 0.00057 0.00000 0.00467 0.00470 2.09338 A32 2.00913 -0.00008 0.00000 0.00081 0.00077 2.00989 A33 1.08551 0.00006 0.00000 -0.00087 -0.00088 1.08462 A34 1.09125 -0.00003 0.00000 -0.00702 -0.00710 1.08415 D1 -0.09651 0.00011 0.00000 -0.00024 -0.00022 -0.09673 D2 -2.99836 -0.00038 0.00000 -0.00249 -0.00244 -3.00080 D3 -2.79165 -0.00016 0.00000 0.01146 0.01137 -2.78027 D4 0.58969 -0.00065 0.00000 0.00921 0.00916 0.59885 D5 1.46817 -0.00039 0.00000 -0.01774 -0.01780 1.45037 D6 -1.43368 -0.00089 0.00000 -0.01999 -0.02001 -1.45369 D7 -1.76417 -0.00020 0.00000 -0.02031 -0.02016 -1.78433 D8 -2.13087 -0.00020 0.00000 -0.02155 -0.02145 -2.15232 D9 1.80149 -0.00040 0.00000 -0.00838 -0.00826 1.79324 D10 1.43479 -0.00040 0.00000 -0.00961 -0.00955 1.42524 D11 0.11141 -0.00004 0.00000 -0.00502 -0.00500 0.10641 D12 -0.25529 -0.00003 0.00000 -0.00626 -0.00629 -0.26158 D13 1.92199 0.00006 0.00000 0.00706 0.00719 1.92917 D14 -2.27150 -0.00004 0.00000 0.00784 0.00799 -2.26351 D15 -0.26066 0.00003 0.00000 0.01199 0.01197 -0.24869 D16 -0.00959 0.00015 0.00000 0.00837 0.00825 -0.00134 D17 2.89752 0.00052 0.00000 0.01203 0.01193 2.90945 D18 -2.91307 -0.00033 0.00000 0.00662 0.00655 -2.90652 D19 -0.00596 0.00004 0.00000 0.01029 0.01023 0.00427 D20 2.00785 0.00015 0.00000 0.01174 0.01165 2.01951 D21 -0.27862 0.00006 0.00000 0.01529 0.01519 -0.26343 D22 2.99639 0.00040 0.00000 0.00575 0.00573 3.00212 D23 -0.58659 0.00054 0.00000 0.00517 0.00513 -0.58146 D24 1.44411 0.00062 0.00000 0.00025 0.00017 1.44428 D25 0.09084 0.00005 0.00000 0.00159 0.00157 0.09241 D26 2.79104 0.00019 0.00000 0.00102 0.00097 2.79201 D27 -1.46144 0.00027 0.00000 -0.00391 -0.00399 -1.46543 D28 1.76579 0.00014 0.00000 -0.00613 -0.00614 1.75965 D29 -1.79516 0.00023 0.00000 -0.00612 -0.00616 -1.80132 D30 -0.09681 -0.00004 0.00000 -0.00374 -0.00375 -0.10056 D31 -1.94375 -0.00011 0.00000 -0.00088 -0.00088 -1.94464 D32 2.24546 0.00006 0.00000 0.00249 0.00248 2.24794 D33 0.22737 0.00017 0.00000 0.00825 0.00824 0.23560 D34 -2.03068 -0.00017 0.00000 -0.00075 -0.00073 -2.03141 D35 0.24199 0.00017 0.00000 0.00941 0.00943 0.25142 D36 2.17660 0.00006 0.00000 0.00702 0.00703 2.18363 D37 0.00277 0.00011 0.00000 0.01112 0.01117 0.01394 D38 -1.34799 0.00044 0.00000 0.00702 0.00702 -1.34097 D39 2.26885 -0.00019 0.00000 0.00820 0.00820 2.27705 D40 -2.25572 0.00023 0.00000 0.00557 0.00562 -2.25011 D41 2.67670 0.00057 0.00000 0.00147 0.00147 2.67817 D42 0.01036 -0.00007 0.00000 0.00265 0.00265 0.01301 D43 1.35143 -0.00016 0.00000 0.01031 0.01034 1.36177 D44 0.00067 0.00018 0.00000 0.00621 0.00619 0.00686 D45 -2.66567 -0.00046 0.00000 0.00739 0.00737 -2.65831 D46 -0.10727 -0.00005 0.00000 -0.00445 -0.00447 -0.11174 D47 1.98207 -0.00027 0.00000 0.00327 0.00323 1.98531 D48 -1.60376 0.00003 0.00000 -0.00287 -0.00288 -1.60665 D49 0.12406 -0.00006 0.00000 -0.00701 -0.00699 0.11707 D50 -1.98881 0.00056 0.00000 0.00711 0.00715 -1.98167 D51 1.60673 0.00000 0.00000 0.01011 0.01013 1.61686 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.051003 0.001800 NO RMS Displacement 0.011122 0.001200 NO Predicted change in Energy=-8.107503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151894 -0.855274 1.435937 2 6 0 -0.194730 -1.586051 2.595510 3 1 0 -0.033362 0.211377 1.479351 4 1 0 -0.631324 -1.217895 0.550844 5 1 0 -0.018454 -1.087946 3.531041 6 6 0 -0.180161 -2.976070 2.571675 7 6 0 -0.124087 -3.670380 1.390613 8 1 0 0.003021 -3.500890 3.491187 9 1 0 0.015486 -4.735574 1.402936 10 1 0 -0.594019 -3.297223 0.503180 11 6 0 1.758998 -2.903314 0.520722 12 6 0 1.731673 -1.525297 0.530518 13 1 0 2.358881 -3.432783 1.235441 14 1 0 1.568733 -3.430817 -0.395077 15 1 0 1.514110 -0.995531 -0.376726 16 1 0 2.318002 -0.984822 1.243178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371306 0.000000 3 H 1.074095 2.121933 0.000000 4 H 1.069923 2.122925 1.806240 0.000000 5 H 2.112203 1.074430 2.428558 3.045335 0.000000 6 C 2.405925 1.390300 3.372617 2.716337 2.124039 7 C 2.815608 2.408567 3.883832 2.641436 3.355824 8 H 3.353704 2.123193 4.222527 3.776251 2.413368 9 H 3.884049 3.374303 4.947783 3.676750 4.223171 10 H 2.651155 2.732286 3.684770 2.080209 3.792113 11 C 2.946793 3.139583 3.719251 2.924924 3.939151 12 C 2.194661 2.824697 2.651730 2.382994 3.501050 13 H 3.603850 3.432366 4.366030 3.783612 4.052130 14 H 3.598136 3.931485 4.398382 3.260681 4.839690 15 H 2.465966 3.478942 2.701170 2.347918 4.198564 16 H 2.480792 2.916180 2.648695 3.038449 3.271693 6 7 8 9 10 6 C 0.000000 7 C 1.371174 0.000000 8 H 1.074473 2.111230 0.000000 9 H 2.121340 1.074370 2.425983 0.000000 10 H 2.133798 1.071270 3.053870 1.802751 0.000000 11 C 2.823480 2.211586 3.502030 2.678678 2.385825 12 C 3.150583 2.963948 3.956863 3.743299 2.923921 13 H 2.905312 2.499132 3.262377 2.686414 3.045357 14 H 3.473764 2.472189 4.190395 2.710686 2.345678 15 H 3.935246 3.600278 4.849842 4.404656 3.242874 16 H 3.459884 3.632873 4.091856 4.404004 3.791394 11 12 13 14 15 11 C 0.000000 12 C 1.378322 0.000000 13 H 1.072856 2.128100 0.000000 14 H 1.073847 2.124684 1.811884 0.000000 15 H 2.122503 1.072883 3.041861 2.435968 0.000000 16 H 2.124863 1.069477 2.448315 3.037792 1.808438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382038 -1.415073 0.491854 2 6 0 -1.274880 -0.729565 -0.291340 3 1 0 -0.278024 -2.478269 0.380159 4 1 0 -0.103540 -1.035365 1.452580 5 1 0 -1.794672 -1.256152 -1.070392 6 6 0 -1.315611 0.660136 -0.289442 7 6 0 -0.467819 1.399226 0.494850 8 1 0 -1.869132 1.156062 -1.065435 9 1 0 -0.431082 2.467145 0.383175 10 1 0 -0.145059 1.044429 1.452746 11 6 0 1.506663 0.725519 -0.239080 12 6 0 1.547904 -0.652081 -0.222080 13 1 0 1.390319 1.247001 -1.169425 14 1 0 2.001163 1.280290 0.536063 15 1 0 2.068880 -1.154501 0.569903 16 1 0 1.475835 -1.199617 -1.137935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4624844 3.6247068 2.3593947 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 227.6939342035 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= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.001691 -0.000349 -0.015491 Ang= 1.79 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=4724156. 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) = -231.603175225 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 0.001395850 0.000799813 -0.000842743 2 6 0.000760444 0.001100212 0.001019578 3 1 -0.000342290 0.000177469 -0.000154539 4 1 -0.000162881 0.000360158 -0.001048197 5 1 -0.000061590 -0.000111847 0.000082876 6 6 -0.000389218 -0.000854495 0.000422720 7 6 0.002676960 -0.000769355 -0.001992906 8 1 -0.000114456 -0.000086707 -0.000046228 9 1 0.000186094 -0.000069579 0.000144625 10 1 -0.000422638 0.000467550 0.000910090 11 6 -0.000889499 -0.002067519 0.001164459 12 6 -0.002536996 -0.000666533 0.000877562 13 1 -0.000927052 0.000747623 -0.000919665 14 1 0.000234417 -0.000106935 0.000083905 15 1 0.000157282 0.000532766 -0.000647771 16 1 0.000435574 0.000547381 0.000946233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676960 RMS 0.000915138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001682069 RMS 0.000451931 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05486 0.00137 0.01115 0.01504 0.01574 Eigenvalues --- 0.01667 0.02033 0.02156 0.02233 0.02496 Eigenvalues --- 0.02581 0.02840 0.03183 0.03627 0.04087 Eigenvalues --- 0.05538 0.06102 0.06343 0.06858 0.08006 Eigenvalues --- 0.08465 0.08513 0.09680 0.10492 0.14197 Eigenvalues --- 0.14685 0.14942 0.18674 0.22895 0.24147 Eigenvalues --- 0.27471 0.30478 0.32299 0.33496 0.34110 Eigenvalues --- 0.36026 0.36047 0.37070 0.37107 0.58555 Eigenvalues --- 0.58998 0.65025 Eigenvectors required to have negative eigenvalues: D4 D41 A6 A10 D45 1 0.24910 -0.23262 0.22990 -0.22809 0.22062 D23 A11 R13 D39 A21 1 -0.21583 -0.20964 -0.20558 0.19600 -0.18751 RFO step: Lambda0=7.334310286D-05 Lambda=-1.99080567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02336243 RMS(Int)= 0.00048410 Iteration 2 RMS(Cart)= 0.00050827 RMS(Int)= 0.00014875 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59139 0.00110 0.00000 -0.00024 -0.00021 2.59119 R2 2.02975 0.00013 0.00000 0.00055 0.00055 2.03030 R3 2.02186 0.00073 0.00000 0.00527 0.00516 2.02702 R4 4.68802 -0.00066 0.00000 0.00648 0.00636 4.69437 R5 2.03038 0.00001 0.00000 0.00012 0.00012 2.03050 R6 2.62729 0.00168 0.00000 0.00979 0.00981 2.63709 R7 4.50321 -0.00035 0.00000 0.04170 0.04158 4.54479 R8 4.43692 -0.00049 0.00000 0.08912 0.08922 4.52614 R9 2.59114 0.00090 0.00000 -0.00386 -0.00388 2.58727 R10 2.03046 -0.00002 0.00000 -0.00007 -0.00007 2.03039 R11 2.03027 0.00009 0.00000 -0.00013 -0.00013 2.03014 R12 2.02441 -0.00025 0.00000 -0.00179 -0.00190 2.02251 R13 4.72268 -0.00153 0.00000 -0.05706 -0.05703 4.66565 R14 4.50856 -0.00061 0.00000 -0.01635 -0.01630 4.49226 R15 2.60465 0.00107 0.00000 -0.00331 -0.00332 2.60133 R16 2.02740 -0.00094 0.00000 -0.00983 -0.00978 2.01762 R17 2.02928 -0.00006 0.00000 -0.00009 -0.00009 2.02919 R18 2.02746 0.00098 0.00000 0.00090 0.00104 2.02850 R19 2.02102 0.00130 0.00000 0.00438 0.00455 2.02556 A1 2.09264 0.00019 0.00000 0.00166 0.00183 2.09447 A2 2.10007 0.00023 0.00000 0.00928 0.00917 2.10924 A3 1.63983 -0.00077 0.00000 -0.04099 -0.04095 1.59887 A4 2.00365 -0.00039 0.00000 -0.00824 -0.00828 1.99537 A5 1.51590 0.00023 0.00000 0.03312 0.03332 1.54921 A6 1.94352 0.00053 0.00000 0.00456 0.00429 1.94781 A7 2.07613 0.00022 0.00000 0.00225 0.00231 2.07844 A8 2.11528 -0.00012 0.00000 0.00294 0.00282 2.11810 A9 2.06771 -0.00011 0.00000 -0.00394 -0.00392 2.06379 A10 1.16629 -0.00039 0.00000 0.00459 0.00429 1.17059 A11 1.45580 -0.00023 0.00000 -0.01347 -0.01381 1.44200 A12 2.11935 0.00034 0.00000 -0.00033 -0.00051 2.11884 A13 2.06628 -0.00012 0.00000 0.00045 0.00051 2.06680 A14 2.07467 -0.00025 0.00000 0.00193 0.00199 2.07667 A15 2.09148 0.00005 0.00000 0.00218 0.00227 2.09375 A16 2.11673 -0.00036 0.00000 -0.01335 -0.01336 2.10337 A17 1.61678 -0.00025 0.00000 0.01781 0.01782 1.63460 A18 1.99527 0.00021 0.00000 0.01000 0.00995 2.00522 A19 1.53669 -0.00003 0.00000 -0.00973 -0.00968 1.52701 A20 1.92973 0.00057 0.00000 -0.00516 -0.00517 1.92456 A21 1.17969 -0.00065 0.00000 0.00738 0.00727 1.18696 A22 1.71688 -0.00001 0.00000 0.00646 0.00606 1.72294 A23 2.06562 0.00039 0.00000 -0.02888 -0.02877 2.03684 A24 1.30558 0.00018 0.00000 0.01435 0.01440 1.31998 A25 2.09411 -0.00027 0.00000 -0.00357 -0.00375 2.09036 A26 2.08710 0.00010 0.00000 0.00806 0.00803 2.09513 A27 2.00951 -0.00005 0.00000 0.00164 0.00177 2.01128 A28 1.72004 0.00065 0.00000 -0.00815 -0.00856 1.71148 A29 2.06322 0.00004 0.00000 -0.01880 -0.01902 2.04420 A30 2.08481 0.00019 0.00000 0.00825 0.00831 2.09312 A31 2.09338 -0.00032 0.00000 -0.00537 -0.00538 2.08800 A32 2.00989 -0.00009 0.00000 0.00133 0.00128 2.01117 A33 1.08462 -0.00026 0.00000 0.02531 0.02530 1.10992 A34 1.08415 -0.00021 0.00000 0.02039 0.02007 1.10422 D1 -0.09673 0.00012 0.00000 -0.00350 -0.00344 -0.10017 D2 -3.00080 0.00024 0.00000 -0.00903 -0.00888 -3.00967 D3 -2.78027 0.00015 0.00000 -0.00808 -0.00818 -2.78845 D4 0.59885 0.00028 0.00000 -0.01361 -0.01362 0.58523 D5 1.45037 -0.00004 0.00000 0.01133 0.01154 1.46191 D6 -1.45369 0.00008 0.00000 0.00580 0.00610 -1.44759 D7 -1.78433 0.00060 0.00000 0.02359 0.02358 -1.76075 D8 -2.15232 0.00034 0.00000 0.01641 0.01677 -2.13555 D9 1.79324 0.00050 0.00000 0.01705 0.01687 1.81011 D10 1.42524 0.00024 0.00000 0.00986 0.01007 1.43531 D11 0.10641 0.00012 0.00000 -0.02098 -0.02123 0.08518 D12 -0.26158 -0.00014 0.00000 -0.02817 -0.02804 -0.28962 D13 1.92917 -0.00006 0.00000 0.04094 0.04134 1.97052 D14 -2.26351 0.00016 0.00000 0.04517 0.04498 -2.21853 D15 -0.24869 -0.00010 0.00000 0.05031 0.05055 -0.19814 D16 -0.00134 0.00007 0.00000 0.00114 0.00117 -0.00018 D17 2.90945 -0.00011 0.00000 0.01161 0.01155 2.92100 D18 -2.90652 0.00015 0.00000 -0.00518 -0.00504 -2.91156 D19 0.00427 -0.00003 0.00000 0.00529 0.00534 0.00961 D20 2.01951 0.00010 0.00000 0.03006 0.03007 2.04958 D21 -0.26343 -0.00005 0.00000 0.05637 0.05596 -0.20746 D22 3.00212 -0.00028 0.00000 0.00936 0.00929 3.01141 D23 -0.58146 -0.00050 0.00000 0.00880 0.00880 -0.57266 D24 1.44428 -0.00010 0.00000 0.01030 0.01012 1.45441 D25 0.09241 -0.00011 0.00000 -0.00097 -0.00096 0.09145 D26 2.79201 -0.00034 0.00000 -0.00153 -0.00145 2.79057 D27 -1.46543 0.00006 0.00000 -0.00003 -0.00013 -1.46556 D28 1.75965 0.00002 0.00000 0.00803 0.00796 1.76761 D29 -1.80132 -0.00022 0.00000 0.00605 0.00605 -1.79527 D30 -0.10056 0.00012 0.00000 -0.00368 -0.00371 -0.10427 D31 -1.94464 0.00010 0.00000 0.01435 0.01449 -1.93015 D32 2.24794 0.00005 0.00000 0.01273 0.01285 2.26079 D33 0.23560 -0.00024 0.00000 0.00656 0.00666 0.24226 D34 -2.03141 -0.00018 0.00000 0.02233 0.02239 -2.00902 D35 0.25142 -0.00028 0.00000 0.00399 0.00407 0.25549 D36 2.18363 -0.00029 0.00000 0.01517 0.01502 2.19865 D37 0.01394 -0.00030 0.00000 -0.03316 -0.03315 -0.01921 D38 -1.34097 -0.00045 0.00000 -0.05873 -0.05865 -1.39962 D39 2.27705 0.00012 0.00000 -0.06899 -0.06900 2.20805 D40 -2.25011 -0.00063 0.00000 0.00216 0.00224 -2.24787 D41 2.67817 -0.00078 0.00000 -0.02342 -0.02326 2.65491 D42 0.01301 -0.00022 0.00000 -0.03367 -0.03361 -0.02061 D43 1.36177 -0.00009 0.00000 -0.01293 -0.01296 1.34881 D44 0.00686 -0.00024 0.00000 -0.03851 -0.03846 -0.03160 D45 -2.65831 0.00032 0.00000 -0.04877 -0.04881 -2.70711 D46 -0.11174 0.00011 0.00000 -0.00184 -0.00192 -0.11366 D47 1.98531 0.00023 0.00000 -0.02389 -0.02391 1.96140 D48 -1.60665 -0.00024 0.00000 -0.00770 -0.00770 -1.61435 D49 0.11707 0.00008 0.00000 -0.02548 -0.02522 0.09185 D50 -1.98167 -0.00064 0.00000 0.01028 0.01042 -1.97125 D51 1.61686 -0.00018 0.00000 -0.00147 -0.00143 1.61544 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.094110 0.001800 NO RMS Displacement 0.023378 0.001200 NO Predicted change in Energy=-6.729499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170729 -0.850433 1.429486 2 6 0 -0.195551 -1.577115 2.592025 3 1 0 -0.071239 0.218707 1.466213 4 1 0 -0.641990 -1.220037 0.539602 5 1 0 -0.021419 -1.074836 3.525796 6 6 0 -0.166676 -2.972227 2.577111 7 6 0 -0.112615 -3.672069 1.401613 8 1 0 0.019334 -3.489720 3.500154 9 1 0 0.029425 -4.736826 1.417134 10 1 0 -0.590494 -3.294143 0.521689 11 6 0 1.755405 -2.910570 0.495176 12 6 0 1.742332 -1.534704 0.537075 13 1 0 2.338914 -3.456957 1.202933 14 1 0 1.558551 -3.422177 -0.428163 15 1 0 1.563911 -0.973266 -0.360263 16 1 0 2.303712 -1.022119 1.292748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371197 0.000000 3 H 1.074386 2.123177 0.000000 4 H 1.072655 2.130553 1.803981 0.000000 5 H 2.113567 1.074493 2.432615 3.053449 0.000000 6 C 2.412275 1.395490 3.380127 2.729017 2.126310 7 C 2.822373 2.410973 3.891532 2.652502 3.356499 8 H 3.360004 2.128128 4.230549 3.788625 2.415364 9 H 3.891564 3.378573 4.956798 3.686281 4.226016 10 H 2.640458 2.718539 3.674488 2.074822 3.778072 11 C 2.971042 3.159288 3.751255 2.933833 3.963796 12 C 2.219105 2.824890 2.688268 2.404997 3.500678 13 H 3.625410 3.447737 4.403255 3.785447 4.079382 14 H 3.613190 3.950021 4.415984 3.260118 4.862110 15 H 2.495449 3.489462 2.725900 2.395131 4.198219 16 H 2.484156 2.870968 2.685169 3.046894 3.224208 6 7 8 9 10 6 C 0.000000 7 C 1.369122 0.000000 8 H 1.074434 2.110577 0.000000 9 H 2.120805 1.074302 2.427828 0.000000 10 H 2.123207 1.070264 3.046538 1.807611 0.000000 11 C 2.834193 2.211562 3.518416 2.676607 2.377199 12 C 3.142058 2.959153 3.945966 3.736595 2.921975 13 H 2.898501 2.468955 3.264774 2.649091 3.011982 14 H 3.494358 2.490647 4.219648 2.733432 2.353085 15 H 3.952081 3.632972 4.860152 4.436009 3.287213 16 H 3.399313 3.587858 4.022447 4.357397 3.759396 11 12 13 14 15 11 C 0.000000 12 C 1.376566 0.000000 13 H 1.067680 2.119984 0.000000 14 H 1.073802 2.127914 1.808495 0.000000 15 H 2.126404 1.073435 3.035282 2.449858 0.000000 16 H 2.122029 1.071883 2.436748 3.045830 1.811667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462429 -1.402600 0.500357 2 6 0 -1.310705 -0.671113 -0.290551 3 1 0 -0.420983 -2.471380 0.398881 4 1 0 -0.153953 -1.037640 1.460688 5 1 0 -1.858301 -1.169142 -1.069421 6 6 0 -1.277593 0.723978 -0.294780 7 6 0 -0.397299 1.419004 0.490406 8 1 0 -1.807555 1.245688 -1.070259 9 1 0 -0.307485 2.484092 0.382495 10 1 0 -0.101793 1.036469 1.445292 11 6 0 1.554749 0.657371 -0.217004 12 6 0 1.513388 -0.718331 -0.242845 13 1 0 1.456514 1.207850 -1.126544 14 1 0 2.079027 1.164728 0.570887 15 1 0 2.030179 -1.283863 0.509062 16 1 0 1.363678 -1.226655 -1.174578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472632 3.6087485 2.3496665 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 227.3971067353 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.002521 -0.000077 0.024856 Ang= -2.86 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=4724156. 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) = -231.603071471 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.001599597 -0.000454560 0.000401121 2 6 0.000266439 0.000165790 -0.001754768 3 1 0.000775709 -0.000058135 0.000260410 4 1 0.001425699 -0.000119069 0.000848794 5 1 -0.000000002 0.000253325 -0.000215197 6 6 -0.000447109 0.000014644 0.000174358 7 6 -0.001285737 -0.000256563 0.000097427 8 1 0.000459855 0.000214819 0.000005935 9 1 0.000188069 0.000106739 -0.000314432 10 1 -0.000134778 -0.000615991 -0.000494079 11 6 -0.000667778 0.002858090 -0.000013869 12 6 0.001410243 -0.001149043 0.000730875 13 1 0.001310344 -0.001428602 0.001330698 14 1 -0.000220083 0.000342241 -0.000050110 15 1 -0.001473788 0.000273371 0.000190540 16 1 -0.000007486 -0.000147055 -0.001197703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858090 RMS 0.000848437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747216 RMS 0.000402101 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 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05217 0.00349 0.01226 0.01520 0.01577 Eigenvalues --- 0.01606 0.02030 0.02143 0.02231 0.02446 Eigenvalues --- 0.02561 0.02826 0.03241 0.03650 0.04099 Eigenvalues --- 0.05580 0.06119 0.06384 0.06873 0.08065 Eigenvalues --- 0.08468 0.08547 0.09706 0.10549 0.14210 Eigenvalues --- 0.14711 0.14989 0.18717 0.22985 0.24361 Eigenvalues --- 0.27543 0.30485 0.32460 0.33505 0.34113 Eigenvalues --- 0.36027 0.36051 0.37070 0.37108 0.58592 Eigenvalues --- 0.59044 0.65114 Eigenvectors required to have negative eigenvalues: D4 A6 A10 D45 D41 1 -0.25017 -0.22630 0.22483 -0.22367 0.22258 D23 R13 A11 D39 R4 1 0.21557 0.20342 0.20316 -0.20217 0.19384 RFO step: Lambda0=3.193029880D-06 Lambda=-2.57553133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01599029 RMS(Int)= 0.00023251 Iteration 2 RMS(Cart)= 0.00025501 RMS(Int)= 0.00008202 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59119 -0.00164 0.00000 -0.00136 -0.00134 2.58985 R2 2.03030 0.00002 0.00000 -0.00005 -0.00005 2.03024 R3 2.02702 -0.00110 0.00000 -0.00334 -0.00335 2.02367 R4 4.69437 0.00006 0.00000 -0.00148 -0.00152 4.69285 R5 2.03050 -0.00007 0.00000 -0.00001 -0.00001 2.03048 R6 2.63709 0.00000 0.00000 -0.00268 -0.00270 2.63439 R7 4.54479 -0.00022 0.00000 -0.04032 -0.04039 4.50439 R8 4.52614 -0.00053 0.00000 -0.08810 -0.08807 4.43807 R9 2.58727 0.00001 0.00000 0.00159 0.00155 2.58882 R10 2.03039 -0.00002 0.00000 0.00003 0.00003 2.03042 R11 2.03014 -0.00009 0.00000 0.00000 0.00000 2.03014 R12 2.02251 -0.00011 0.00000 0.00116 0.00110 2.02361 R13 4.66565 0.00071 0.00000 0.03648 0.03652 4.70217 R14 4.49226 0.00032 0.00000 0.01469 0.01472 4.50698 R15 2.60133 -0.00126 0.00000 -0.00019 -0.00017 2.60117 R16 2.01762 0.00175 0.00000 0.00582 0.00582 2.02344 R17 2.02919 -0.00008 0.00000 -0.00013 -0.00013 2.02906 R18 2.02850 0.00024 0.00000 0.00062 0.00069 2.02919 R19 2.02556 -0.00103 0.00000 -0.00200 -0.00192 2.02364 A1 2.09447 -0.00012 0.00000 -0.00143 -0.00139 2.09308 A2 2.10924 -0.00019 0.00000 -0.00002 0.00005 2.10929 A3 1.59887 0.00007 0.00000 0.02630 0.02630 1.62517 A4 1.99537 0.00042 0.00000 0.00438 0.00427 1.99964 A5 1.54921 -0.00031 0.00000 -0.02058 -0.02050 1.52872 A6 1.94781 -0.00002 0.00000 -0.01475 -0.01493 1.93288 A7 2.07844 -0.00059 0.00000 -0.00262 -0.00259 2.07586 A8 2.11810 0.00053 0.00000 0.00166 0.00162 2.11971 A9 2.06379 0.00007 0.00000 0.00064 0.00064 2.06443 A10 1.17059 0.00001 0.00000 0.00778 0.00761 1.17820 A11 1.44200 0.00002 0.00000 0.02228 0.02215 1.46415 A12 2.11884 -0.00033 0.00000 0.00120 0.00108 2.11991 A13 2.06680 -0.00002 0.00000 -0.00192 -0.00188 2.06492 A14 2.07667 0.00029 0.00000 -0.00114 -0.00110 2.07556 A15 2.09375 0.00043 0.00000 -0.00026 -0.00022 2.09352 A16 2.10337 -0.00004 0.00000 0.00581 0.00580 2.10918 A17 1.63460 -0.00048 0.00000 -0.01129 -0.01129 1.62331 A18 2.00522 -0.00024 0.00000 -0.00434 -0.00437 2.00086 A19 1.52701 -0.00017 0.00000 0.00300 0.00302 1.53004 A20 1.92456 0.00039 0.00000 0.00549 0.00547 1.93003 A21 1.18696 -0.00002 0.00000 -0.00621 -0.00624 1.18072 A22 1.72294 0.00047 0.00000 -0.00383 -0.00398 1.71897 A23 2.03684 -0.00024 0.00000 0.01801 0.01804 2.05489 A24 1.31998 -0.00046 0.00000 -0.01122 -0.01121 1.30877 A25 2.09036 0.00017 0.00000 0.00253 0.00246 2.09283 A26 2.09513 -0.00040 0.00000 -0.00450 -0.00452 2.09061 A27 2.01128 0.00025 0.00000 -0.00070 -0.00063 2.01065 A28 1.71148 -0.00022 0.00000 0.01057 0.01039 1.72187 A29 2.04420 0.00018 0.00000 0.00947 0.00925 2.05345 A30 2.09312 0.00007 0.00000 -0.00385 -0.00383 2.08930 A31 2.08800 0.00010 0.00000 0.00471 0.00476 2.09276 A32 2.01117 -0.00007 0.00000 -0.00060 -0.00066 2.01051 A33 1.10992 -0.00018 0.00000 -0.01591 -0.01592 1.09400 A34 1.10422 -0.00016 0.00000 -0.00952 -0.00971 1.09451 D1 -0.10017 0.00025 0.00000 0.00595 0.00598 -0.09419 D2 -3.00967 0.00020 0.00000 0.00747 0.00756 -3.00212 D3 -2.78845 -0.00012 0.00000 -0.00261 -0.00261 -2.79106 D4 0.58523 -0.00016 0.00000 -0.00109 -0.00103 0.58420 D5 1.46191 -0.00008 0.00000 -0.00267 -0.00259 1.45932 D6 -1.44759 -0.00012 0.00000 -0.00116 -0.00101 -1.44860 D7 -1.76075 0.00000 0.00000 -0.00594 -0.00596 -1.76672 D8 -2.13555 -0.00011 0.00000 -0.00167 -0.00148 -2.13703 D9 1.81011 -0.00022 0.00000 -0.01270 -0.01281 1.79730 D10 1.43531 -0.00033 0.00000 -0.00843 -0.00832 1.42699 D11 0.08518 -0.00004 0.00000 0.01747 0.01728 0.10246 D12 -0.28962 -0.00014 0.00000 0.02174 0.02177 -0.26785 D13 1.97052 -0.00021 0.00000 -0.03251 -0.03238 1.93813 D14 -2.21853 -0.00034 0.00000 -0.03458 -0.03472 -2.25325 D15 -0.19814 -0.00002 0.00000 -0.04112 -0.04082 -0.23896 D16 -0.00018 0.00009 0.00000 -0.00070 -0.00067 -0.00085 D17 2.92100 -0.00014 0.00000 -0.01049 -0.01051 2.91049 D18 -2.91156 0.00013 0.00000 0.00122 0.00131 -2.91025 D19 0.00961 -0.00010 0.00000 -0.00856 -0.00853 0.00109 D20 2.04958 0.00002 0.00000 -0.02552 -0.02545 2.02413 D21 -0.20746 -0.00004 0.00000 -0.04546 -0.04566 -0.25312 D22 3.01141 -0.00033 0.00000 -0.00983 -0.00988 3.00153 D23 -0.57266 0.00001 0.00000 -0.00778 -0.00780 -0.58046 D24 1.45441 0.00013 0.00000 -0.00678 -0.00686 1.44754 D25 0.09145 -0.00005 0.00000 0.00010 0.00011 0.09156 D26 2.79057 0.00028 0.00000 0.00215 0.00219 2.79276 D27 -1.46556 0.00040 0.00000 0.00315 0.00313 -1.46243 D28 1.76761 -0.00056 0.00000 -0.00396 -0.00400 1.76361 D29 -1.79527 -0.00008 0.00000 -0.00119 -0.00120 -1.79646 D30 -0.10427 -0.00019 0.00000 0.00331 0.00329 -0.10098 D31 -1.93015 0.00043 0.00000 -0.00914 -0.00906 -1.93920 D32 2.26079 0.00000 0.00000 -0.00919 -0.00914 2.25166 D33 0.24226 0.00027 0.00000 -0.00639 -0.00635 0.23591 D34 -2.00902 -0.00021 0.00000 -0.01650 -0.01649 -2.02551 D35 0.25549 0.00022 0.00000 -0.00514 -0.00512 0.25038 D36 2.19865 0.00031 0.00000 -0.01228 -0.01235 2.18630 D37 -0.01921 0.00032 0.00000 0.01927 0.01930 0.00009 D38 -1.39962 0.00066 0.00000 0.04376 0.04380 -1.35582 D39 2.20805 0.00043 0.00000 0.04329 0.04331 2.25136 D40 -2.24787 0.00013 0.00000 -0.00281 -0.00276 -2.25063 D41 2.65491 0.00047 0.00000 0.02168 0.02175 2.67665 D42 -0.02061 0.00025 0.00000 0.02121 0.02125 0.00064 D43 1.34881 0.00003 0.00000 0.00400 0.00400 1.35282 D44 -0.03160 0.00037 0.00000 0.02849 0.02851 -0.00309 D45 -2.70711 0.00015 0.00000 0.02801 0.02801 -2.67910 D46 -0.11366 -0.00008 0.00000 0.00246 0.00243 -0.11123 D47 1.96140 0.00053 0.00000 0.01589 0.01590 1.97730 D48 -1.61435 0.00047 0.00000 0.00839 0.00840 -1.60595 D49 0.09185 -0.00003 0.00000 0.02051 0.02066 0.11251 D50 -1.97125 0.00004 0.00000 -0.00772 -0.00764 -1.97889 D51 1.61544 -0.00021 0.00000 -0.00725 -0.00721 1.60823 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.071536 0.001800 NO RMS Displacement 0.015965 0.001200 NO Predicted change in Energy=-1.311071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160021 -0.849591 1.435437 2 6 0 -0.196494 -1.582300 2.593040 3 1 0 -0.047335 0.217905 1.480141 4 1 0 -0.626274 -1.211099 0.541732 5 1 0 -0.023464 -1.084230 3.529260 6 6 0 -0.175990 -2.976060 2.572634 7 6 0 -0.119496 -3.673156 1.394667 8 1 0 0.010962 -3.496478 3.493862 9 1 0 0.025089 -4.737604 1.407771 10 1 0 -0.594450 -3.297946 0.511292 11 6 0 1.758314 -2.907205 0.511667 12 6 0 1.735755 -1.531057 0.531608 13 1 0 2.352155 -3.441852 1.224432 14 1 0 1.563431 -3.430581 -0.405396 15 1 0 1.526056 -0.989131 -0.371382 16 1 0 2.312637 -0.998104 1.259565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370489 0.000000 3 H 1.074358 2.121681 0.000000 4 H 1.070882 2.128466 1.804947 0.000000 5 H 2.111350 1.074486 2.427965 3.050376 0.000000 6 C 2.411503 1.394060 3.378092 2.728077 2.125421 7 C 2.824150 2.411163 3.892669 2.654439 3.356821 8 H 3.357434 2.125699 4.225531 3.787360 2.412753 9 H 3.892515 3.377855 4.956566 3.689246 4.224951 10 H 2.652775 2.726809 3.687711 2.087311 3.786118 11 C 2.960936 3.147820 3.736927 2.926422 3.950170 12 C 2.208002 2.825901 2.671702 2.383623 3.504344 13 H 3.615989 3.438988 4.383693 3.783303 4.063764 14 H 3.608388 3.937525 4.411493 3.258522 4.848208 15 H 2.475262 3.479487 2.713048 2.348526 4.198222 16 H 2.483350 2.900893 2.663982 3.032795 3.258266 6 7 8 9 10 6 C 0.000000 7 C 1.369942 0.000000 8 H 1.074451 2.110652 0.000000 9 H 2.121409 1.074302 2.427420 0.000000 10 H 2.127875 1.070848 3.049862 1.805580 0.000000 11 C 2.827342 2.211909 3.506276 2.675338 2.384990 12 C 3.147792 2.962332 3.951296 3.738446 2.924408 13 H 2.902780 2.488281 3.261055 2.669798 3.035088 14 H 3.478626 2.476149 4.197465 2.713371 2.348268 15 H 3.938538 3.609814 4.849990 4.412407 3.256729 16 H 3.439437 3.617931 4.065914 4.386194 3.781579 11 12 13 14 15 11 C 0.000000 12 C 1.376477 0.000000 13 H 1.070761 2.123933 0.000000 14 H 1.073735 2.125056 1.810677 0.000000 15 H 2.124318 1.073801 3.040543 2.441973 0.000000 16 H 2.123980 1.070866 2.444320 3.041438 1.810740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422408 -1.413064 0.493071 2 6 0 -1.292706 -0.700887 -0.290271 3 1 0 -0.349761 -2.479075 0.380876 4 1 0 -0.118623 -1.044460 1.451525 5 1 0 -1.828599 -1.211768 -1.068949 6 6 0 -1.297464 0.693165 -0.290141 7 6 0 -0.433163 1.411066 0.493660 8 1 0 -1.837519 1.200968 -1.067908 9 1 0 -0.367147 2.477461 0.381552 10 1 0 -0.125042 1.042841 1.450837 11 6 0 1.529261 0.692587 -0.231061 12 6 0 1.532489 -0.683886 -0.229390 13 1 0 1.422315 1.225144 -1.153815 14 1 0 2.035574 1.228066 0.549845 15 1 0 2.044127 -1.213891 0.551870 16 1 0 1.428625 -1.219166 -1.151042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4480018 3.6192854 2.3524451 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 227.5096826285 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.001179 0.000075 -0.012685 Ang= 1.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603204827 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000158303 0.000088278 0.000031716 2 6 0.000094379 0.000274120 -0.000273054 3 1 0.000138245 -0.000025572 0.000011188 4 1 -0.000021446 -0.000103592 0.000124416 5 1 0.000028164 0.000037598 -0.000054789 6 6 -0.000051765 -0.000118382 -0.000031871 7 6 0.000179983 -0.000146922 -0.000325370 8 1 0.000079236 0.000023349 0.000002017 9 1 0.000059129 0.000007798 -0.000026410 10 1 -0.000038973 -0.000015271 0.000105714 11 6 -0.000192280 0.000423986 0.000265010 12 6 0.000133907 -0.000443431 0.000113150 13 1 -0.000103065 -0.000139014 0.000036956 14 1 -0.000001768 0.000017624 0.000004721 15 1 -0.000141554 0.000081421 0.000107513 16 1 -0.000003888 0.000038010 -0.000090909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443431 RMS 0.000147177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341920 RMS 0.000081786 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 13 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 --- -0.05195 0.00428 0.01156 0.01467 0.01532 Eigenvalues --- 0.01577 0.02028 0.02146 0.02226 0.02379 Eigenvalues --- 0.02556 0.02840 0.03312 0.03650 0.04110 Eigenvalues --- 0.05560 0.06116 0.06389 0.06877 0.08046 Eigenvalues --- 0.08388 0.08557 0.09729 0.10519 0.14204 Eigenvalues --- 0.14700 0.14968 0.18705 0.22983 0.24272 Eigenvalues --- 0.27497 0.30542 0.32466 0.33538 0.34113 Eigenvalues --- 0.36026 0.36051 0.37070 0.37108 0.58599 Eigenvalues --- 0.59018 0.65157 Eigenvectors required to have negative eigenvalues: D4 A10 A6 D45 D23 1 0.24282 -0.22127 0.22082 0.22064 -0.21544 R4 R13 D41 D39 A11 1 -0.21508 -0.21432 -0.21315 0.19862 -0.19723 RFO step: Lambda0=5.439544621D-07 Lambda=-5.69216502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167523 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58985 -0.00034 0.00000 -0.00085 -0.00085 2.58900 R2 2.03024 -0.00001 0.00000 -0.00007 -0.00007 2.03017 R3 2.02367 -0.00012 0.00000 -0.00052 -0.00052 2.02315 R4 4.69285 -0.00007 0.00000 0.00199 0.00199 4.69484 R5 2.03048 -0.00003 0.00000 -0.00002 -0.00002 2.03046 R6 2.63439 0.00023 0.00000 0.00127 0.00127 2.63566 R7 4.50439 0.00003 0.00000 0.00146 0.00146 4.50585 R8 4.43807 -0.00006 0.00000 -0.00246 -0.00246 4.43561 R9 2.58882 0.00006 0.00000 0.00003 0.00003 2.58884 R10 2.03042 0.00000 0.00000 0.00001 0.00001 2.03043 R11 2.03014 0.00000 0.00000 0.00001 0.00001 2.03015 R12 2.02361 -0.00013 0.00000 -0.00025 -0.00025 2.02336 R13 4.70217 -0.00020 0.00000 -0.00423 -0.00423 4.69794 R14 4.50698 -0.00004 0.00000 -0.00005 -0.00005 4.50693 R15 2.60117 -0.00028 0.00000 -0.00096 -0.00096 2.60021 R16 2.02344 0.00004 0.00000 0.00052 0.00052 2.02396 R17 2.02906 -0.00001 0.00000 0.00003 0.00003 2.02909 R18 2.02919 0.00000 0.00000 0.00025 0.00025 2.02944 R19 2.02364 -0.00006 0.00000 -0.00056 -0.00056 2.02309 A1 2.09308 0.00002 0.00000 0.00055 0.00055 2.09363 A2 2.10929 -0.00004 0.00000 -0.00040 -0.00041 2.10889 A3 1.62517 -0.00012 0.00000 -0.00242 -0.00242 1.62275 A4 1.99964 0.00005 0.00000 0.00132 0.00132 2.00096 A5 1.52872 -0.00004 0.00000 -0.00028 -0.00028 1.52843 A6 1.93288 0.00010 0.00000 -0.00050 -0.00050 1.93238 A7 2.07586 -0.00007 0.00000 -0.00021 -0.00021 2.07565 A8 2.11971 0.00001 0.00000 0.00040 0.00040 2.12011 A9 2.06443 0.00005 0.00000 -0.00033 -0.00033 2.06410 A10 1.17820 -0.00008 0.00000 0.00076 0.00076 1.17896 A11 1.46415 -0.00012 0.00000 -0.00059 -0.00059 1.46355 A12 2.11991 -0.00001 0.00000 0.00027 0.00026 2.12018 A13 2.06492 -0.00001 0.00000 -0.00064 -0.00064 2.06428 A14 2.07556 0.00001 0.00000 -0.00004 -0.00004 2.07553 A15 2.09352 0.00009 0.00000 0.00031 0.00031 2.09383 A16 2.10918 -0.00007 0.00000 0.00006 0.00006 2.10924 A17 1.62331 -0.00015 0.00000 0.00059 0.00059 1.62390 A18 2.00086 0.00000 0.00000 -0.00002 -0.00002 2.00083 A19 1.53004 -0.00005 0.00000 -0.00276 -0.00276 1.52728 A20 1.93003 0.00018 0.00000 0.00123 0.00123 1.93126 A21 1.18072 -0.00013 0.00000 -0.00094 -0.00094 1.17978 A22 1.71897 0.00006 0.00000 0.00207 0.00207 1.72104 A23 2.05489 0.00001 0.00000 -0.00182 -0.00182 2.05307 A24 1.30877 -0.00006 0.00000 -0.00156 -0.00156 1.30721 A25 2.09283 0.00003 0.00000 0.00029 0.00029 2.09312 A26 2.09061 -0.00006 0.00000 -0.00022 -0.00022 2.09039 A27 2.01065 0.00001 0.00000 0.00034 0.00034 2.01099 A28 1.72187 0.00001 0.00000 -0.00141 -0.00141 1.72046 A29 2.05345 0.00002 0.00000 -0.00015 -0.00015 2.05330 A30 2.08930 0.00004 0.00000 0.00111 0.00111 2.09041 A31 2.09276 0.00004 0.00000 0.00059 0.00058 2.09334 A32 2.01051 -0.00008 0.00000 -0.00005 -0.00005 2.01046 A33 1.09400 -0.00006 0.00000 0.00093 0.00093 1.09493 A34 1.09451 -0.00004 0.00000 0.00049 0.00049 1.09500 D1 -0.09419 0.00007 0.00000 0.00148 0.00148 -0.09271 D2 -3.00212 0.00009 0.00000 0.00219 0.00219 -2.99992 D3 -2.79106 -0.00003 0.00000 -0.00265 -0.00265 -2.79371 D4 0.58420 -0.00001 0.00000 -0.00194 -0.00193 0.58226 D5 1.45932 -0.00005 0.00000 -0.00022 -0.00022 1.45911 D6 -1.44860 -0.00003 0.00000 0.00050 0.00050 -1.44811 D7 -1.76672 0.00009 0.00000 0.00243 0.00243 -1.76429 D8 -2.13703 0.00005 0.00000 0.00122 0.00122 -2.13581 D9 1.79730 0.00001 0.00000 -0.00134 -0.00134 1.79597 D10 1.42699 -0.00004 0.00000 -0.00255 -0.00254 1.42445 D11 0.10246 -0.00001 0.00000 -0.00133 -0.00133 0.10114 D12 -0.26785 -0.00006 0.00000 -0.00254 -0.00253 -0.27038 D13 1.93813 -0.00005 0.00000 0.00116 0.00116 1.93929 D14 -2.25325 -0.00003 0.00000 0.00174 0.00174 -2.25151 D15 -0.23896 0.00002 0.00000 0.00298 0.00298 -0.23598 D16 -0.00085 0.00002 0.00000 -0.00003 -0.00003 -0.00088 D17 2.91049 -0.00003 0.00000 -0.00210 -0.00210 2.90839 D18 -2.91025 0.00005 0.00000 0.00066 0.00066 -2.90959 D19 0.00109 0.00000 0.00000 -0.00140 -0.00140 -0.00032 D20 2.02413 0.00011 0.00000 0.00264 0.00264 2.02677 D21 -0.25312 0.00003 0.00000 0.00313 0.00313 -0.24999 D22 3.00153 -0.00008 0.00000 -0.00177 -0.00177 2.99977 D23 -0.58046 -0.00003 0.00000 -0.00086 -0.00086 -0.58132 D24 1.44754 0.00006 0.00000 0.00107 0.00107 1.44861 D25 0.09156 -0.00002 0.00000 0.00039 0.00039 0.09195 D26 2.79276 0.00002 0.00000 0.00130 0.00130 2.79405 D27 -1.46243 0.00012 0.00000 0.00323 0.00323 -1.45920 D28 1.76361 -0.00011 0.00000 0.00030 0.00029 1.76391 D29 -1.79646 -0.00004 0.00000 0.00123 0.00123 -1.79523 D30 -0.10098 -0.00001 0.00000 -0.00141 -0.00142 -0.10239 D31 -1.93920 0.00011 0.00000 0.00233 0.00233 -1.93687 D32 2.25166 0.00002 0.00000 0.00213 0.00213 2.25379 D33 0.23591 0.00002 0.00000 0.00309 0.00309 0.23900 D34 -2.02551 -0.00010 0.00000 0.00201 0.00201 -2.02350 D35 0.25038 0.00000 0.00000 0.00291 0.00291 0.25329 D36 2.18630 -0.00001 0.00000 0.00274 0.00274 2.18904 D37 0.00009 0.00004 0.00000 -0.00138 -0.00138 -0.00130 D38 -1.35582 0.00008 0.00000 0.00157 0.00157 -1.35425 D39 2.25136 0.00010 0.00000 -0.00241 -0.00242 2.24894 D40 -2.25063 -0.00005 0.00000 -0.00095 -0.00095 -2.25158 D41 2.67665 0.00000 0.00000 0.00200 0.00201 2.67866 D42 0.00064 0.00001 0.00000 -0.00198 -0.00198 -0.00134 D43 1.35282 0.00000 0.00000 -0.00204 -0.00204 1.35077 D44 -0.00309 0.00005 0.00000 0.00091 0.00091 -0.00218 D45 -2.67910 0.00006 0.00000 -0.00307 -0.00307 -2.68217 D46 -0.11123 0.00001 0.00000 -0.00126 -0.00126 -0.11249 D47 1.97730 0.00014 0.00000 0.00034 0.00034 1.97763 D48 -1.60595 0.00007 0.00000 0.00124 0.00124 -1.60470 D49 0.11251 -0.00002 0.00000 -0.00144 -0.00144 0.11107 D50 -1.97889 -0.00009 0.00000 0.00025 0.00025 -1.97863 D51 1.60823 -0.00011 0.00000 -0.00385 -0.00384 1.60438 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.005810 0.001800 NO RMS Displacement 0.001676 0.001200 NO Predicted change in Energy=-2.573847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161304 -0.848843 1.434773 2 6 0 -0.196982 -1.581364 2.591990 3 1 0 -0.047259 0.218496 1.478812 4 1 0 -0.626075 -1.211691 0.541171 5 1 0 -0.023315 -1.083146 3.527998 6 6 0 -0.175630 -2.975789 2.572091 7 6 0 -0.119078 -3.673612 1.394540 8 1 0 0.013893 -3.495111 3.493416 9 1 0 0.027762 -4.737754 1.407896 10 1 0 -0.595108 -3.299733 0.511343 11 6 0 1.757362 -2.907390 0.511462 12 6 0 1.736728 -1.531744 0.533130 13 1 0 2.350449 -3.444173 1.223659 14 1 0 1.560803 -3.429156 -0.406176 15 1 0 1.526126 -0.987325 -0.368307 16 1 0 2.312499 -1.000159 1.262531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370040 0.000000 3 H 1.074318 2.121575 0.000000 4 H 1.070605 2.127590 1.805446 0.000000 5 H 2.110812 1.074473 2.427758 3.049751 0.000000 6 C 2.411970 1.394731 3.378639 2.727559 2.125808 7 C 2.825371 2.411941 3.893683 2.654495 3.357280 8 H 3.357296 2.125903 4.225310 3.786729 2.412500 9 H 3.893597 3.378667 4.957325 3.689422 4.225352 10 H 2.654764 2.727708 3.689725 2.088485 3.786874 11 C 2.961654 3.147444 3.736788 2.925243 3.949451 12 C 2.209488 2.824996 2.672127 2.384394 3.502603 13 H 3.617901 3.439738 4.385117 3.782785 4.064380 14 H 3.607320 3.936134 4.409582 3.255311 4.846743 15 H 2.473398 3.476399 2.709501 2.347224 4.194180 16 H 2.484404 2.898752 2.664649 3.033204 3.255035 6 7 8 9 10 6 C 0.000000 7 C 1.369956 0.000000 8 H 1.074455 2.110645 0.000000 9 H 2.121612 1.074308 2.427704 0.000000 10 H 2.127812 1.070714 3.049888 1.805458 0.000000 11 C 2.826186 2.210871 3.503876 2.673077 2.384963 12 C 3.146386 2.962033 3.947944 3.736881 2.926383 13 H 2.901505 2.486042 3.257895 2.664989 3.033902 14 H 3.477185 2.474740 4.195724 2.711734 2.346602 15 H 3.936484 3.609774 4.846519 4.411996 3.258934 16 H 3.436401 3.616262 4.060200 4.383009 3.782394 11 12 13 14 15 11 C 0.000000 12 C 1.375971 0.000000 13 H 1.071034 2.123881 0.000000 14 H 1.073749 2.124480 1.811113 0.000000 15 H 2.124644 1.073934 3.041376 2.442371 0.000000 16 H 2.123632 1.070571 2.444618 3.041325 1.810574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427336 -1.412536 0.493896 2 6 0 -1.294322 -0.697733 -0.289942 3 1 0 -0.356494 -2.478559 0.381039 4 1 0 -0.121841 -1.043669 1.451395 5 1 0 -1.830890 -1.206971 -1.069212 6 6 0 -1.294591 0.696999 -0.290533 7 6 0 -0.428656 1.412835 0.493377 8 1 0 -1.831048 1.205528 -1.070319 9 1 0 -0.357926 2.478766 0.379689 10 1 0 -0.122926 1.044816 1.451249 11 6 0 1.530926 0.688177 -0.229711 12 6 0 1.530039 -0.687793 -0.230860 13 1 0 1.425788 1.223350 -1.151475 14 1 0 2.037864 1.220342 0.553073 15 1 0 2.038075 -1.222027 0.550055 16 1 0 1.423039 -1.221266 -1.152857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454713 3.6216197 2.3530052 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 227.5214468333 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000047 0.000084 0.001498 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603207835 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.000153674 0.000024676 0.000250995 2 6 0.000065139 -0.000061557 -0.000130753 3 1 0.000025558 -0.000016237 -0.000003146 4 1 -0.000073528 -0.000060956 -0.000091214 5 1 0.000031047 0.000012379 -0.000019373 6 6 -0.000017768 0.000056491 -0.000171381 7 6 -0.000051157 -0.000055611 0.000112040 8 1 0.000020515 0.000003136 0.000003643 9 1 0.000009061 0.000012894 0.000018055 10 1 -0.000048818 0.000057023 0.000001942 11 6 0.000163214 0.000315350 0.000185495 12 6 0.000054897 -0.000322729 -0.000231943 13 1 -0.000170801 -0.000013483 -0.000147574 14 1 0.000045173 -0.000020007 0.000025402 15 1 -0.000009730 -0.000063291 0.000133837 16 1 0.000110871 0.000131921 0.000063976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322729 RMS 0.000113788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255940 RMS 0.000049976 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 13 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 --- -0.05813 0.00500 0.01203 0.01459 0.01524 Eigenvalues --- 0.01841 0.01978 0.02085 0.02224 0.02327 Eigenvalues --- 0.02565 0.02836 0.03244 0.03629 0.04099 Eigenvalues --- 0.05545 0.06122 0.06322 0.06956 0.07976 Eigenvalues --- 0.08197 0.08563 0.09762 0.10497 0.14203 Eigenvalues --- 0.14702 0.14960 0.18710 0.22986 0.24329 Eigenvalues --- 0.27509 0.30730 0.32567 0.33574 0.34114 Eigenvalues --- 0.36026 0.36051 0.37070 0.37109 0.58581 Eigenvalues --- 0.58995 0.65008 Eigenvectors required to have negative eigenvalues: D4 R4 D45 D41 A10 1 0.24663 -0.22993 0.22725 -0.21915 -0.21907 A6 D39 D23 R14 A11 1 0.21734 0.20772 -0.20204 -0.19175 -0.18641 RFO step: Lambda0=3.720886384D-07 Lambda=-1.51914795D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066485 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58900 -0.00017 0.00000 0.00003 0.00003 2.58903 R2 2.03017 -0.00001 0.00000 -0.00004 -0.00004 2.03013 R3 2.02315 0.00010 0.00000 0.00046 0.00046 2.02361 R4 4.69484 0.00006 0.00000 0.00072 0.00072 4.69556 R5 2.03046 -0.00001 0.00000 -0.00001 -0.00001 2.03045 R6 2.63566 -0.00010 0.00000 -0.00043 -0.00043 2.63523 R7 4.50585 0.00006 0.00000 0.00180 0.00180 4.50765 R8 4.43561 0.00001 0.00000 0.00101 0.00101 4.43662 R9 2.58884 -0.00015 0.00000 0.00002 0.00002 2.58886 R10 2.03043 0.00001 0.00000 0.00003 0.00003 2.03045 R11 2.03015 -0.00001 0.00000 -0.00003 -0.00003 2.03012 R12 2.02336 0.00000 0.00000 0.00028 0.00028 2.02364 R13 4.69794 -0.00003 0.00000 -0.00182 -0.00182 4.69612 R14 4.50693 0.00009 0.00000 0.00036 0.00036 4.50729 R15 2.60021 -0.00026 0.00000 -0.00005 -0.00005 2.60016 R16 2.02396 -0.00016 0.00000 -0.00061 -0.00061 2.02335 R17 2.02909 -0.00002 0.00000 0.00003 0.00003 2.02912 R18 2.02944 -0.00013 0.00000 -0.00061 -0.00061 2.02883 R19 2.02309 0.00012 0.00000 0.00051 0.00051 2.02360 A1 2.09363 0.00002 0.00000 0.00013 0.00013 2.09376 A2 2.10889 -0.00002 0.00000 0.00016 0.00016 2.10905 A3 1.62275 -0.00001 0.00000 -0.00080 -0.00080 1.62194 A4 2.00096 0.00002 0.00000 -0.00009 -0.00009 2.00087 A5 1.52843 -0.00003 0.00000 -0.00094 -0.00094 1.52749 A6 1.93238 0.00001 0.00000 0.00125 0.00125 1.93363 A7 2.07565 -0.00002 0.00000 -0.00019 -0.00019 2.07546 A8 2.12011 -0.00001 0.00000 -0.00002 -0.00002 2.12009 A9 2.06410 0.00003 0.00000 0.00015 0.00015 2.06425 A10 1.17896 0.00000 0.00000 -0.00120 -0.00120 1.17777 A11 1.46355 -0.00003 0.00000 -0.00132 -0.00132 1.46223 A12 2.12018 0.00001 0.00000 0.00001 0.00001 2.12018 A13 2.06428 0.00000 0.00000 -0.00011 -0.00011 2.06417 A14 2.07553 0.00000 0.00000 -0.00011 -0.00011 2.07542 A15 2.09383 0.00001 0.00000 -0.00024 -0.00024 2.09359 A16 2.10924 -0.00002 0.00000 -0.00016 -0.00016 2.10908 A17 1.62390 -0.00001 0.00000 0.00017 0.00017 1.62407 A18 2.00083 0.00002 0.00000 0.00011 0.00011 2.00094 A19 1.52728 0.00000 0.00000 -0.00042 -0.00042 1.52686 A20 1.93126 -0.00001 0.00000 0.00087 0.00087 1.93213 A21 1.17978 -0.00001 0.00000 -0.00104 -0.00104 1.17874 A22 1.72104 -0.00003 0.00000 0.00056 0.00056 1.72160 A23 2.05307 -0.00002 0.00000 -0.00007 -0.00007 2.05300 A24 1.30721 0.00002 0.00000 0.00047 0.00047 1.30768 A25 2.09312 0.00007 0.00000 0.00100 0.00100 2.09412 A26 2.09039 -0.00002 0.00000 -0.00046 -0.00046 2.08993 A27 2.01099 -0.00005 0.00000 -0.00119 -0.00119 2.00980 A28 1.72046 -0.00002 0.00000 -0.00059 -0.00059 1.71988 A29 2.05330 -0.00001 0.00000 0.00059 0.00059 2.05389 A30 2.09041 0.00000 0.00000 -0.00022 -0.00022 2.09019 A31 2.09334 0.00003 0.00000 0.00043 0.00043 2.09378 A32 2.01046 -0.00002 0.00000 -0.00018 -0.00018 2.01028 A33 1.09493 0.00004 0.00000 -0.00007 -0.00007 1.09486 A34 1.09500 0.00000 0.00000 -0.00070 -0.00070 1.09431 D1 -0.09271 0.00001 0.00000 0.00004 0.00004 -0.09267 D2 -2.99992 -0.00001 0.00000 0.00034 0.00034 -2.99959 D3 -2.79371 -0.00004 0.00000 -0.00048 -0.00048 -2.79419 D4 0.58226 -0.00006 0.00000 -0.00019 -0.00019 0.58208 D5 1.45911 -0.00004 0.00000 -0.00150 -0.00150 1.45761 D6 -1.44811 -0.00005 0.00000 -0.00121 -0.00121 -1.44931 D7 -1.76429 0.00002 0.00000 0.00017 0.00017 -1.76411 D8 -2.13581 0.00004 0.00000 0.00034 0.00034 -2.13547 D9 1.79597 -0.00002 0.00000 -0.00037 -0.00037 1.79560 D10 1.42445 0.00000 0.00000 -0.00021 -0.00021 1.42424 D11 0.10114 0.00001 0.00000 0.00015 0.00015 0.10129 D12 -0.27038 0.00003 0.00000 0.00031 0.00031 -0.27007 D13 1.93929 -0.00003 0.00000 -0.00017 -0.00017 1.93913 D14 -2.25151 -0.00001 0.00000 -0.00005 -0.00005 -2.25156 D15 -0.23598 -0.00001 0.00000 -0.00036 -0.00036 -0.23634 D16 -0.00088 0.00000 0.00000 0.00104 0.00104 0.00016 D17 2.90839 0.00000 0.00000 0.00000 0.00000 2.90839 D18 -2.90959 -0.00001 0.00000 0.00138 0.00138 -2.90821 D19 -0.00032 0.00000 0.00000 0.00033 0.00033 0.00002 D20 2.02677 0.00001 0.00000 0.00015 0.00015 2.02692 D21 -0.24999 -0.00001 0.00000 -0.00031 -0.00031 -0.25030 D22 2.99977 0.00000 0.00000 -0.00051 -0.00051 2.99926 D23 -0.58132 0.00004 0.00000 -0.00124 -0.00124 -0.58255 D24 1.44861 0.00001 0.00000 -0.00012 -0.00012 1.44849 D25 0.09195 0.00000 0.00000 0.00054 0.00054 0.09249 D26 2.79405 0.00003 0.00000 -0.00019 -0.00019 2.79386 D27 -1.45920 0.00001 0.00000 0.00093 0.00093 -1.45827 D28 1.76391 -0.00003 0.00000 0.00010 0.00010 1.76401 D29 -1.79523 0.00001 0.00000 -0.00066 -0.00066 -1.79590 D30 -0.10239 0.00000 0.00000 -0.00067 -0.00067 -0.10306 D31 -1.93687 0.00004 0.00000 0.00139 0.00139 -1.93548 D32 2.25379 0.00003 0.00000 0.00165 0.00165 2.25544 D33 0.23900 0.00001 0.00000 0.00159 0.00159 0.24059 D34 -2.02350 -0.00005 0.00000 -0.00015 -0.00015 -2.02365 D35 0.25329 0.00001 0.00000 0.00157 0.00157 0.25486 D36 2.18904 -0.00004 0.00000 0.00044 0.00044 2.18948 D37 -0.00130 0.00001 0.00000 -0.00009 -0.00009 -0.00139 D38 -1.35425 0.00003 0.00000 0.00052 0.00052 -1.35373 D39 2.24894 0.00000 0.00000 0.00047 0.00047 2.24942 D40 -2.25158 0.00001 0.00000 -0.00115 -0.00115 -2.25273 D41 2.67866 0.00003 0.00000 -0.00054 -0.00054 2.67812 D42 -0.00134 0.00000 0.00000 -0.00059 -0.00059 -0.00192 D43 1.35077 0.00001 0.00000 0.00075 0.00075 1.35153 D44 -0.00218 0.00003 0.00000 0.00136 0.00136 -0.00082 D45 -2.68217 0.00000 0.00000 0.00132 0.00132 -2.68086 D46 -0.11249 0.00000 0.00000 -0.00070 -0.00070 -0.11319 D47 1.97763 0.00000 0.00000 0.00101 0.00101 1.97864 D48 -1.60470 0.00001 0.00000 -0.00066 -0.00066 -1.60537 D49 0.11107 0.00001 0.00000 0.00013 0.00013 0.11120 D50 -1.97863 0.00001 0.00000 0.00003 0.00003 -1.97860 D51 1.60438 -0.00002 0.00000 0.00001 0.00000 1.60439 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-5.736100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161670 -0.849072 1.434328 2 6 0 -0.196591 -1.581508 2.591637 3 1 0 -0.047004 0.218196 1.478044 4 1 0 -0.627179 -1.211874 0.540801 5 1 0 -0.021729 -1.083144 3.527338 6 6 0 -0.175624 -2.975712 2.571797 7 6 0 -0.119007 -3.673607 1.394280 8 1 0 0.014534 -3.494941 3.493059 9 1 0 0.028012 -4.737706 1.407953 10 1 0 -0.595815 -3.299998 0.511206 11 6 0 1.756768 -2.907174 0.512300 12 6 0 1.736639 -1.531547 0.533950 13 1 0 2.349626 -3.444918 1.223473 14 1 0 1.561091 -3.428431 -0.405836 15 1 0 1.526173 -0.987430 -0.367317 16 1 0 2.312648 -0.999627 1.263315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370054 0.000000 3 H 1.074299 2.121650 0.000000 4 H 1.070847 2.127901 1.805582 0.000000 5 H 2.110703 1.074468 2.427701 3.050007 0.000000 6 C 2.411769 1.394502 3.378444 2.727631 2.125689 7 C 2.825141 2.411754 3.893370 2.654580 3.357066 8 H 3.357089 2.125643 4.225098 3.786821 2.412312 9 H 3.893347 3.378333 4.956965 3.689541 4.224936 10 H 2.654746 2.727779 3.689669 2.088569 3.786960 11 C 2.960798 3.145893 3.735531 2.925416 3.947226 12 C 2.209078 2.823818 2.671011 2.385345 3.500471 13 H 3.617939 3.439097 4.384866 3.783371 4.063138 14 H 3.606549 3.935150 4.408272 3.255422 4.845157 15 H 2.472625 3.475090 2.708095 2.347760 4.192075 16 H 2.484785 2.898155 2.664050 3.034741 3.253012 6 7 8 9 10 6 C 0.000000 7 C 1.369967 0.000000 8 H 1.074469 2.110599 0.000000 9 H 2.121467 1.074294 2.427409 0.000000 10 H 2.127853 1.070864 3.049915 1.805635 0.000000 11 C 2.824954 2.209942 3.502253 2.672385 2.385154 12 C 3.145661 2.961758 3.946757 3.736675 2.927161 13 H 2.900865 2.485080 3.256713 2.663687 3.033801 14 H 3.476698 2.474522 4.194955 2.711893 2.347275 15 H 3.935450 3.609070 4.845118 4.411421 3.259233 16 H 3.436354 3.616665 4.059517 4.383345 3.783719 11 12 13 14 15 11 C 0.000000 12 C 1.375944 0.000000 13 H 1.070709 2.124190 0.000000 14 H 1.073765 2.124190 1.810168 0.000000 15 H 2.124221 1.073611 3.041042 2.441554 0.000000 16 H 2.124090 1.070840 2.445895 3.041380 1.810429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426122 -1.412642 0.494386 2 6 0 -1.293085 -0.698656 -0.290245 3 1 0 -0.353698 -2.478520 0.381345 4 1 0 -0.121701 -1.043559 1.452415 5 1 0 -1.828009 -1.208482 -1.070254 6 6 0 -1.294835 0.695845 -0.290629 7 6 0 -0.429642 1.412497 0.493374 8 1 0 -1.831071 1.203828 -1.070941 9 1 0 -0.359886 2.478441 0.379332 10 1 0 -0.124434 1.045009 1.451785 11 6 0 1.529452 0.689238 -0.229598 12 6 0 1.530088 -0.686705 -0.231070 13 1 0 1.424599 1.225278 -1.150512 14 1 0 2.036766 1.221356 0.552998 15 1 0 2.038381 -1.220196 0.549742 16 1 0 1.423922 -1.220615 -1.153224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453782 3.6238282 2.3542493 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 227.5486823961 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000046 -0.000408 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208297 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000010618 0.000001274 -0.000016366 2 6 -0.000027114 -0.000038551 -0.000049294 3 1 -0.000013563 -0.000002040 0.000018953 4 1 -0.000003593 -0.000013625 0.000060976 5 1 -0.000007976 0.000002912 -0.000000329 6 6 0.000049518 0.000090534 0.000018075 7 6 -0.000016365 -0.000013387 -0.000120494 8 1 -0.000000599 -0.000001594 0.000002089 9 1 -0.000000403 -0.000000992 -0.000008392 10 1 0.000002904 0.000002048 0.000073681 11 6 0.000017605 0.000061400 -0.000074304 12 6 0.000003127 -0.000124131 0.000146707 13 1 0.000002859 -0.000019518 0.000089636 14 1 -0.000012374 -0.000000998 -0.000003732 15 1 -0.000006041 0.000055999 -0.000088233 16 1 0.000001399 0.000000669 -0.000048974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146707 RMS 0.000047767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091428 RMS 0.000019706 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 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05592 0.00358 0.01292 0.01452 0.01582 Eigenvalues --- 0.01766 0.01892 0.02055 0.02233 0.02465 Eigenvalues --- 0.02657 0.02777 0.03318 0.03627 0.04053 Eigenvalues --- 0.05532 0.06121 0.06230 0.07064 0.07863 Eigenvalues --- 0.08159 0.08566 0.09746 0.10570 0.14278 Eigenvalues --- 0.14688 0.14957 0.18719 0.23005 0.24577 Eigenvalues --- 0.27877 0.30817 0.32660 0.33646 0.34115 Eigenvalues --- 0.36026 0.36052 0.37071 0.37109 0.58559 Eigenvalues --- 0.59023 0.64867 Eigenvectors required to have negative eigenvalues: R4 D4 D45 A6 A10 1 -0.23864 0.23659 0.22631 0.21990 -0.21964 D41 R13 D23 D39 R14 1 -0.21339 -0.21162 -0.20415 0.20057 -0.19893 RFO step: Lambda0=2.030380888D-09 Lambda=-2.85789744D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025299 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 -0.00006 0.00000 -0.00011 -0.00011 2.58891 R2 2.03013 0.00000 0.00000 -0.00002 -0.00002 2.03011 R3 2.02361 -0.00004 0.00000 -0.00016 -0.00016 2.02345 R4 4.69556 0.00000 0.00000 0.00087 0.00087 4.69643 R5 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R6 2.63523 -0.00006 0.00000 -0.00023 -0.00023 2.63500 R7 4.50765 0.00000 0.00000 0.00049 0.00049 4.50814 R8 4.43662 0.00002 0.00000 0.00091 0.00091 4.43754 R9 2.58886 0.00003 0.00000 0.00011 0.00011 2.58897 R10 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R11 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R12 2.02364 -0.00007 0.00000 -0.00016 -0.00016 2.02348 R13 4.69612 0.00000 0.00000 -0.00050 -0.00050 4.69562 R14 4.50729 -0.00001 0.00000 0.00069 0.00069 4.50798 R15 2.60016 -0.00006 0.00000 -0.00005 -0.00005 2.60010 R16 2.02335 0.00005 0.00000 0.00028 0.00028 2.02363 R17 2.02912 0.00001 0.00000 0.00001 0.00001 2.02913 R18 2.02883 0.00009 0.00000 0.00040 0.00040 2.02923 R19 2.02360 -0.00003 0.00000 -0.00007 -0.00007 2.02352 A1 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A2 2.10905 -0.00001 0.00000 -0.00041 -0.00041 2.10864 A3 1.62194 0.00000 0.00000 -0.00011 -0.00011 1.62183 A4 2.00087 0.00001 0.00000 0.00031 0.00031 2.00118 A5 1.52749 0.00001 0.00000 0.00042 0.00042 1.52791 A6 1.93363 0.00000 0.00000 -0.00001 -0.00001 1.93362 A7 2.07546 0.00000 0.00000 0.00002 0.00002 2.07548 A8 2.12009 0.00000 0.00000 -0.00006 -0.00006 2.12004 A9 2.06425 0.00000 0.00000 0.00004 0.00004 2.06428 A10 1.17777 0.00000 0.00000 0.00003 0.00003 1.17780 A11 1.46223 0.00001 0.00000 -0.00016 -0.00016 1.46207 A12 2.12018 0.00000 0.00000 -0.00003 -0.00003 2.12016 A13 2.06417 0.00000 0.00000 0.00005 0.00005 2.06422 A14 2.07542 0.00000 0.00000 -0.00002 -0.00002 2.07539 A15 2.09359 0.00001 0.00000 -0.00003 -0.00003 2.09357 A16 2.10908 -0.00002 0.00000 -0.00015 -0.00015 2.10893 A17 1.62407 -0.00002 0.00000 -0.00010 -0.00010 1.62398 A18 2.00094 0.00000 0.00000 0.00004 0.00004 2.00098 A19 1.52686 -0.00001 0.00000 -0.00024 -0.00024 1.52662 A20 1.93213 0.00004 0.00000 0.00068 0.00068 1.93281 A21 1.17874 -0.00002 0.00000 -0.00045 -0.00045 1.17828 A22 1.72160 -0.00001 0.00000 -0.00015 -0.00015 1.72145 A23 2.05300 0.00000 0.00000 -0.00027 -0.00027 2.05274 A24 1.30768 0.00000 0.00000 -0.00010 -0.00010 1.30758 A25 2.09412 0.00000 0.00000 0.00007 0.00007 2.09419 A26 2.08993 -0.00001 0.00000 0.00000 0.00000 2.08992 A27 2.00980 0.00001 0.00000 0.00018 0.00018 2.00997 A28 1.71988 0.00000 0.00000 -0.00016 -0.00016 1.71972 A29 2.05389 0.00000 0.00000 0.00021 0.00021 2.05410 A30 2.09019 -0.00001 0.00000 0.00001 0.00001 2.09020 A31 2.09378 0.00002 0.00000 0.00010 0.00010 2.09388 A32 2.01028 -0.00001 0.00000 -0.00023 -0.00023 2.01006 A33 1.09486 -0.00002 0.00000 0.00007 0.00007 1.09493 A34 1.09431 0.00000 0.00000 -0.00015 -0.00015 1.09416 D1 -0.09267 0.00000 0.00000 -0.00021 -0.00021 -0.09287 D2 -2.99959 -0.00001 0.00000 -0.00022 -0.00022 -2.99981 D3 -2.79419 0.00000 0.00000 -0.00002 -0.00002 -2.79421 D4 0.58208 0.00000 0.00000 -0.00004 -0.00004 0.58203 D5 1.45761 0.00001 0.00000 0.00021 0.00021 1.45782 D6 -1.44931 0.00001 0.00000 0.00019 0.00019 -1.44912 D7 -1.76411 0.00001 0.00000 0.00019 0.00019 -1.76392 D8 -2.13547 -0.00001 0.00000 0.00000 0.00000 -2.13547 D9 1.79560 0.00002 0.00000 0.00042 0.00043 1.79602 D10 1.42424 0.00000 0.00000 0.00023 0.00023 1.42447 D11 0.10129 0.00000 0.00000 -0.00020 -0.00020 0.10109 D12 -0.27007 -0.00002 0.00000 -0.00039 -0.00039 -0.27046 D13 1.93913 -0.00001 0.00000 -0.00010 -0.00010 1.93903 D14 -2.25156 -0.00002 0.00000 -0.00008 -0.00008 -2.25164 D15 -0.23634 0.00000 0.00000 0.00042 0.00042 -0.23592 D16 0.00016 -0.00001 0.00000 -0.00021 -0.00021 -0.00004 D17 2.90839 0.00000 0.00000 -0.00024 -0.00024 2.90815 D18 -2.90821 -0.00001 0.00000 -0.00022 -0.00022 -2.90844 D19 0.00002 0.00000 0.00000 -0.00026 -0.00026 -0.00024 D20 2.02692 0.00002 0.00000 0.00056 0.00056 2.02748 D21 -0.25030 0.00000 0.00000 0.00042 0.00042 -0.24988 D22 2.99926 0.00001 0.00000 0.00020 0.00020 2.99945 D23 -0.58255 0.00000 0.00000 -0.00017 -0.00017 -0.58273 D24 1.44849 0.00003 0.00000 0.00053 0.00053 1.44903 D25 0.09249 0.00000 0.00000 0.00022 0.00022 0.09271 D26 2.79386 -0.00001 0.00000 -0.00015 -0.00015 2.79371 D27 -1.45827 0.00002 0.00000 0.00056 0.00056 -1.45772 D28 1.76401 0.00000 0.00000 0.00031 0.00031 1.76432 D29 -1.79590 -0.00001 0.00000 -0.00005 -0.00005 -1.79595 D30 -0.10306 0.00000 0.00000 0.00002 0.00002 -0.10304 D31 -1.93548 0.00000 0.00000 -0.00011 -0.00011 -1.93559 D32 2.25544 -0.00001 0.00000 -0.00007 -0.00007 2.25537 D33 0.24059 -0.00001 0.00000 -0.00010 -0.00010 0.24048 D34 -2.02365 -0.00001 0.00000 -0.00001 -0.00001 -2.02366 D35 0.25486 -0.00002 0.00000 -0.00022 -0.00022 0.25464 D36 2.18948 -0.00001 0.00000 -0.00004 -0.00004 2.18944 D37 -0.00139 0.00001 0.00000 -0.00002 -0.00002 -0.00140 D38 -1.35373 0.00000 0.00000 -0.00016 -0.00016 -1.35389 D39 2.24942 0.00001 0.00000 0.00019 0.00019 2.24961 D40 -2.25273 0.00002 0.00000 0.00042 0.00042 -2.25230 D41 2.67812 0.00001 0.00000 0.00028 0.00028 2.67840 D42 -0.00192 0.00002 0.00000 0.00063 0.00063 -0.00129 D43 1.35153 0.00000 0.00000 -0.00022 -0.00022 1.35131 D44 -0.00082 0.00000 0.00000 -0.00036 -0.00036 -0.00118 D45 -2.68086 0.00000 0.00000 -0.00001 -0.00001 -2.68087 D46 -0.11319 0.00001 0.00000 0.00012 0.00012 -0.11307 D47 1.97864 0.00000 0.00000 -0.00030 -0.00030 1.97834 D48 -1.60537 0.00001 0.00000 0.00027 0.00027 -1.60510 D49 0.11120 0.00000 0.00000 -0.00020 -0.00020 0.11100 D50 -1.97860 -0.00001 0.00000 -0.00026 -0.00026 -1.97887 D51 1.60439 0.00000 0.00000 0.00002 0.00002 1.60441 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.418820D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,16) 2.4848 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0745 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3945 -DE/DX = -0.0001 ! ! R7 R(4,12) 2.3853 -DE/DX = 0.0 ! ! R8 R(4,15) 2.3478 -DE/DX = 0.0 ! ! R9 R(6,7) 1.37 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0709 -DE/DX = -0.0001 ! ! R13 R(7,13) 2.4851 -DE/DX = 0.0 ! ! R14 R(10,11) 2.3852 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3759 -DE/DX = -0.0001 ! ! R16 R(11,13) 1.0707 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0736 -DE/DX = 0.0001 ! ! R19 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9637 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8397 -DE/DX = 0.0 ! ! A3 A(2,1,16) 92.9306 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6413 -DE/DX = 0.0 ! ! A5 A(3,1,16) 87.5189 -DE/DX = 0.0 ! ! A6 A(4,1,16) 110.7888 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.9151 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.4725 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.2726 -DE/DX = 0.0 ! ! A10 A(1,4,12) 67.4812 -DE/DX = 0.0 ! ! A11 A(1,4,15) 83.7797 -DE/DX = 0.0 ! ! A12 A(2,6,7) 121.4776 -DE/DX = 0.0 ! ! A13 A(2,6,8) 118.2683 -DE/DX = 0.0 ! ! A14 A(7,6,8) 118.9126 -DE/DX = 0.0 ! ! A15 A(6,7,9) 119.9541 -DE/DX = 0.0 ! ! A16 A(6,7,10) 120.8413 -DE/DX = 0.0 ! ! A17 A(6,7,13) 93.0525 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.6456 -DE/DX = 0.0 ! ! A19 A(9,7,13) 87.4828 -DE/DX = 0.0 ! ! A20 A(10,7,13) 110.7029 -DE/DX = 0.0 ! ! A21 A(7,10,11) 67.5366 -DE/DX = 0.0 ! ! A22 A(10,11,12) 98.6405 -DE/DX = 0.0 ! ! A23 A(10,11,13) 117.6283 -DE/DX = 0.0 ! ! A24 A(10,11,14) 74.9246 -DE/DX = 0.0 ! ! A25 A(12,11,13) 119.9845 -DE/DX = 0.0 ! ! A26 A(12,11,14) 119.7439 -DE/DX = 0.0 ! ! A27 A(13,11,14) 115.153 -DE/DX = 0.0 ! ! A28 A(4,12,11) 98.5416 -DE/DX = 0.0 ! ! A29 A(4,12,16) 117.6794 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.759 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.9646 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1808 -DE/DX = 0.0 ! ! A33 A(7,13,11) 62.7309 -DE/DX = 0.0 ! ! A34 A(1,16,12) 62.6991 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -5.3095 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -171.8637 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -160.0953 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 33.3505 -DE/DX = 0.0 ! ! D5 D(16,1,2,5) 83.5147 -DE/DX = 0.0 ! ! D6 D(16,1,2,6) -83.0395 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) -101.0762 -DE/DX = 0.0 ! ! D8 D(2,1,4,15) -122.3535 -DE/DX = 0.0 ! ! D9 D(3,1,4,12) 102.8801 -DE/DX = 0.0 ! ! D10 D(3,1,4,15) 81.6028 -DE/DX = 0.0 ! ! D11 D(16,1,4,12) 5.8033 -DE/DX = 0.0 ! ! D12 D(16,1,4,15) -15.474 -DE/DX = 0.0 ! ! D13 D(2,1,16,12) 111.1038 -DE/DX = 0.0 ! ! D14 D(3,1,16,12) -129.0048 -DE/DX = 0.0 ! ! D15 D(4,1,16,12) -13.5412 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 0.0093 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 166.6386 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) -166.6284 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) 0.0009 -DE/DX = 0.0 ! ! D20 D(1,4,12,11) 116.134 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -14.3412 -DE/DX = 0.0 ! ! D22 D(2,6,7,9) 171.8448 -DE/DX = 0.0 ! ! D23 D(2,6,7,10) -33.3779 -DE/DX = 0.0 ! ! D24 D(2,6,7,13) 82.9926 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 5.2993 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) 160.0766 -DE/DX = 0.0 ! ! D27 D(8,6,7,13) -83.553 -DE/DX = 0.0 ! ! D28 D(6,7,10,11) 101.0704 -DE/DX = 0.0 ! ! D29 D(9,7,10,11) -102.8973 -DE/DX = 0.0 ! ! D30 D(13,7,10,11) -5.9051 -DE/DX = 0.0 ! ! D31 D(6,7,13,11) -110.8949 -DE/DX = 0.0 ! ! D32 D(9,7,13,11) 129.2271 -DE/DX = 0.0 ! ! D33 D(10,7,13,11) 13.7846 -DE/DX = 0.0 ! ! D34 D(7,10,11,12) -115.9467 -DE/DX = 0.0 ! ! D35 D(7,10,11,13) 14.6024 -DE/DX = 0.0 ! ! D36 D(7,10,11,14) 125.448 -DE/DX = 0.0 ! ! D37 D(10,11,12,4) -0.0794 -DE/DX = 0.0 ! ! D38 D(10,11,12,15) -77.5629 -DE/DX = 0.0 ! ! D39 D(10,11,12,16) 128.8821 -DE/DX = 0.0 ! ! D40 D(13,11,12,4) -129.0717 -DE/DX = 0.0 ! ! D41 D(13,11,12,15) 153.4449 -DE/DX = 0.0 ! ! D42 D(13,11,12,16) -0.1102 -DE/DX = 0.0 ! ! D43 D(14,11,12,4) 77.4368 -DE/DX = 0.0 ! ! D44 D(14,11,12,15) -0.0467 -DE/DX = 0.0 ! ! D45 D(14,11,12,16) -153.6017 -DE/DX = 0.0 ! ! D46 D(10,11,13,7) -6.4853 -DE/DX = 0.0 ! ! D47 D(12,11,13,7) 113.3678 -DE/DX = 0.0 ! ! D48 D(14,11,13,7) -91.9807 -DE/DX = 0.0 ! ! D49 D(4,12,16,1) 6.3712 -DE/DX = 0.0 ! ! D50 D(11,12,16,1) -113.3656 -DE/DX = 0.0 ! ! D51 D(15,12,16,1) 91.9247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161670 -0.849072 1.434328 2 6 0 -0.196591 -1.581508 2.591637 3 1 0 -0.047004 0.218196 1.478044 4 1 0 -0.627179 -1.211874 0.540801 5 1 0 -0.021729 -1.083144 3.527338 6 6 0 -0.175624 -2.975712 2.571797 7 6 0 -0.119007 -3.673607 1.394280 8 1 0 0.014534 -3.494941 3.493059 9 1 0 0.028012 -4.737706 1.407953 10 1 0 -0.595815 -3.299998 0.511206 11 6 0 1.756768 -2.907174 0.512300 12 6 0 1.736639 -1.531547 0.533950 13 1 0 2.349626 -3.444918 1.223473 14 1 0 1.561091 -3.428431 -0.405836 15 1 0 1.526173 -0.987430 -0.367317 16 1 0 2.312648 -0.999627 1.263315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370054 0.000000 3 H 1.074299 2.121650 0.000000 4 H 1.070847 2.127901 1.805582 0.000000 5 H 2.110703 1.074468 2.427701 3.050007 0.000000 6 C 2.411769 1.394502 3.378444 2.727631 2.125689 7 C 2.825141 2.411754 3.893370 2.654580 3.357066 8 H 3.357089 2.125643 4.225098 3.786821 2.412312 9 H 3.893347 3.378333 4.956965 3.689541 4.224936 10 H 2.654746 2.727779 3.689669 2.088569 3.786960 11 C 2.960798 3.145893 3.735531 2.925416 3.947226 12 C 2.209078 2.823818 2.671011 2.385345 3.500471 13 H 3.617939 3.439097 4.384866 3.783371 4.063138 14 H 3.606549 3.935150 4.408272 3.255422 4.845157 15 H 2.472625 3.475090 2.708095 2.347760 4.192075 16 H 2.484785 2.898155 2.664050 3.034741 3.253012 6 7 8 9 10 6 C 0.000000 7 C 1.369967 0.000000 8 H 1.074469 2.110599 0.000000 9 H 2.121467 1.074294 2.427409 0.000000 10 H 2.127853 1.070864 3.049915 1.805635 0.000000 11 C 2.824954 2.209942 3.502253 2.672385 2.385154 12 C 3.145661 2.961758 3.946757 3.736675 2.927161 13 H 2.900865 2.485080 3.256713 2.663687 3.033801 14 H 3.476698 2.474522 4.194955 2.711893 2.347275 15 H 3.935450 3.609070 4.845118 4.411421 3.259233 16 H 3.436354 3.616665 4.059517 4.383345 3.783719 11 12 13 14 15 11 C 0.000000 12 C 1.375944 0.000000 13 H 1.070709 2.124190 0.000000 14 H 1.073765 2.124190 1.810168 0.000000 15 H 2.124221 1.073611 3.041042 2.441554 0.000000 16 H 2.124090 1.070840 2.445895 3.041380 1.810429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426122 -1.412642 0.494386 2 6 0 -1.293085 -0.698656 -0.290245 3 1 0 -0.353698 -2.478520 0.381345 4 1 0 -0.121701 -1.043559 1.452415 5 1 0 -1.828009 -1.208482 -1.070254 6 6 0 -1.294835 0.695845 -0.290629 7 6 0 -0.429642 1.412497 0.493374 8 1 0 -1.831071 1.203828 -1.070941 9 1 0 -0.359886 2.478441 0.379332 10 1 0 -0.124434 1.045009 1.451785 11 6 0 1.529452 0.689238 -0.229598 12 6 0 1.530088 -0.686705 -0.231070 13 1 0 1.424599 1.225278 -1.150512 14 1 0 2.036766 1.221356 0.552998 15 1 0 2.038381 -1.220196 0.549742 16 1 0 1.423922 -1.220615 -1.153224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453782 3.6238282 2.3542493 ********************************************************************** 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 -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15596 Alpha occ. eigenvalues -- -11.15556 -1.09749 -1.01490 -0.97892 -0.84874 Alpha occ. eigenvalues -- -0.79320 -0.71238 -0.67577 -0.63969 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51454 -0.50037 -0.48111 Alpha occ. eigenvalues -- -0.47756 -0.30293 -0.30086 Alpha virt. eigenvalues -- 0.14243 0.17292 0.26623 0.28091 0.31648 Alpha virt. eigenvalues -- 0.32851 0.33401 0.33554 0.35651 0.39611 Alpha virt. eigenvalues -- 0.39625 0.43797 0.44668 0.49574 0.53391 Alpha virt. eigenvalues -- 0.60225 0.66369 0.83944 0.88186 0.92843 Alpha virt. eigenvalues -- 0.97468 1.00368 1.00718 1.02726 1.06611 Alpha virt. eigenvalues -- 1.08581 1.08637 1.10660 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20797 1.30188 1.31990 1.32446 1.33319 Alpha virt. eigenvalues -- 1.37298 1.38083 1.39956 1.42614 1.44077 Alpha virt. eigenvalues -- 1.47233 1.52593 1.57271 1.63107 1.67549 Alpha virt. eigenvalues -- 1.78625 1.88032 1.92906 2.21320 2.29865 Alpha virt. eigenvalues -- 2.77280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308133 0.464828 0.391011 0.400313 -0.038997 -0.101920 2 C 0.464828 5.237688 -0.046100 -0.053601 0.406086 0.426747 3 H 0.391011 -0.046100 0.470343 -0.024184 -0.002544 0.003347 4 H 0.400313 -0.053601 -0.024184 0.464871 0.001902 0.000359 5 H -0.038997 0.406086 -0.002544 0.001902 0.451160 -0.038910 6 C -0.101920 0.426747 0.003347 0.000359 -0.038910 5.237618 7 C -0.029663 -0.101913 0.000194 -0.000042 0.002419 0.464834 8 H 0.002420 -0.038924 -0.000044 0.000042 -0.001633 0.406088 9 H 0.000194 0.003348 -0.000001 -0.000035 -0.000044 -0.046126 10 H -0.000042 0.000359 -0.000035 0.004262 0.000042 -0.053615 11 C -0.016188 -0.023487 0.000409 -0.004688 -0.000029 -0.028604 12 C 0.057128 -0.028729 -0.005146 -0.018181 0.000679 -0.023480 13 H 0.000842 0.000713 -0.000011 0.000012 0.000006 -0.003424 14 H 0.001089 0.000116 -0.000009 0.000161 0.000001 0.000493 15 H -0.010814 0.000489 -0.000035 -0.001618 -0.000007 0.000116 16 H -0.010064 -0.003432 -0.000223 0.000593 0.000068 0.000719 7 8 9 10 11 12 1 C -0.029663 0.002420 0.000194 -0.000042 -0.016188 0.057128 2 C -0.101913 -0.038924 0.003348 0.000359 -0.023487 -0.028729 3 H 0.000194 -0.000044 -0.000001 -0.000035 0.000409 -0.005146 4 H -0.000042 0.000042 -0.000035 0.004262 -0.004688 -0.018181 5 H 0.002419 -0.001633 -0.000044 0.000042 -0.000029 0.000679 6 C 0.464834 0.406088 -0.046126 -0.053615 -0.028604 -0.023480 7 C 5.307766 -0.039004 0.391040 0.400309 0.057206 -0.016127 8 H -0.039004 0.451189 -0.002548 0.001903 0.000678 -0.000030 9 H 0.391040 -0.002548 0.470366 -0.024179 -0.005123 0.000407 10 H 0.400309 0.001903 -0.024179 0.464870 -0.018160 -0.004668 11 C 0.057206 0.000678 -0.005123 -0.018160 5.343446 0.439454 12 C -0.016127 -0.000030 0.000407 -0.004668 0.439454 5.343677 13 H -0.010042 0.000067 -0.000223 0.000588 0.396635 -0.046128 14 H -0.010750 -0.000006 -0.000033 -0.001610 0.392386 -0.049524 15 H 0.001090 0.000001 -0.000009 0.000159 -0.049486 0.392423 16 H 0.000839 0.000006 -0.000011 0.000012 -0.046149 0.396600 13 14 15 16 1 C 0.000842 0.001089 -0.010814 -0.010064 2 C 0.000713 0.000116 0.000489 -0.003432 3 H -0.000011 -0.000009 -0.000035 -0.000223 4 H 0.000012 0.000161 -0.001618 0.000593 5 H 0.000006 0.000001 -0.000007 0.000068 6 C -0.003424 0.000493 0.000116 0.000719 7 C -0.010042 -0.010750 0.001090 0.000839 8 H 0.000067 -0.000006 0.000001 0.000006 9 H -0.000223 -0.000033 -0.000009 -0.000011 10 H 0.000588 -0.001610 0.000159 0.000012 11 C 0.396635 0.392386 -0.049486 -0.046149 12 C -0.046128 -0.049524 0.392423 0.396600 13 H 0.461693 -0.024601 0.002161 -0.002517 14 H -0.024601 0.478735 -0.002414 0.002166 15 H 0.002161 -0.002414 0.478467 -0.024558 16 H -0.002517 0.002166 -0.024558 0.461746 Mulliken charges: 1 1 C -0.418269 2 C -0.244187 3 H 0.213027 4 H 0.229837 5 H 0.219803 6 C -0.244242 7 C -0.418157 8 H 0.219796 9 H 0.212975 10 H 0.229807 11 C -0.438301 12 C -0.438356 13 H 0.224229 14 H 0.213798 15 H 0.214034 16 H 0.224205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024595 2 C -0.024384 6 C -0.024446 7 C 0.024625 11 C -0.000274 12 C -0.000117 Electronic spatial extent (au): = 597.2797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5729 Y= -0.0010 Z= 0.0641 Tot= 0.5765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4361 YY= -35.8797 ZZ= -37.4496 XY= -0.0077 XZ= 3.1327 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8477 YY= 2.7087 ZZ= 1.1389 XY= -0.0077 XZ= 3.1327 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5909 YYY= 0.0021 ZZZ= 0.4221 XYY= 1.5865 XXY= -0.0031 XXZ= -2.4969 XZZ= 1.1481 YZZ= 0.0016 YYZ= -1.1576 XYZ= -0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2106 YYYY= -301.9041 ZZZZ= -99.5274 XXXY= -0.0357 XXXZ= 20.6200 YYYX= -0.0392 YYYZ= -0.0054 ZZZX= 4.3677 ZZZY= 0.0134 XXYY= -119.2005 XXZZ= -80.2045 YYZZ= -69.6714 XXYZ= -0.0022 YYXZ= 5.4968 ZZXY= 0.0043 N-N= 2.275486823961D+02 E-N=-9.933974548177D+02 KE= 2.311838390330D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|LKB10|24-Oct-2013|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,-0.1616695265,-0.849071517,1.4343275509|C,-0.1965909 767,-1.5815083809,2.5916366405|H,-0.0470044339,0.218196052,1.478044441 7|H,-0.6271786412,-1.2118738958,0.5408012988|H,-0.0217288693,-1.083144 4711,3.5273381201|C,-0.1756238255,-2.9757119388,2.5717970479|C,-0.1190 071379,-3.6736067094,1.3942802919|H,0.0145338402,-3.49494072,3.4930593 974|H,0.0280117661,-4.7377056019,1.4079530262|H,-0.5958145026,-3.29999 76272,0.5112056486|C,1.7567683736,-2.9071736,0.5122997643|C,1.73663876 59,-1.5315472244,0.5339499476|H,2.3496262561,-3.4449177139,1.223473294 1|H,1.5610907605,-3.4284307598,-0.4058359359|H,1.5261727656,-0.9874299 643,-0.367316642|H,2.3126477755,-0.9996269576,1.263315208||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6032083|RMSD=5.904e-009|RMSF=4.777e-00 5|Dipole=0.1397012,0.0053096,-0.1786043|Quadrupole=-3.2960496,2.011743 4,1.2843062,-0.1075375,1.8998108,0.0379541|PG=C01 [X(C6H10)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 12:37:01 2013. 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:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1616695265,-0.849071517,1.4343275509 C,0,-0.1965909767,-1.5815083809,2.5916366405 H,0,-0.0470044339,0.218196052,1.4780444417 H,0,-0.6271786412,-1.2118738958,0.5408012988 H,0,-0.0217288693,-1.0831444711,3.5273381201 C,0,-0.1756238255,-2.9757119388,2.5717970479 C,0,-0.1190071379,-3.6736067094,1.3942802919 H,0,0.0145338402,-3.49494072,3.4930593974 H,0,0.0280117661,-4.7377056019,1.4079530262 H,0,-0.5958145026,-3.2999976272,0.5112056486 C,0,1.7567683736,-2.9071736,0.5122997643 C,0,1.7366387659,-1.5315472244,0.5339499476 H,0,2.3496262561,-3.4449177139,1.2234732941 H,0,1.5610907605,-3.4284307598,-0.4058359359 H,0,1.5261727656,-0.9874299643,-0.367316642 H,0,2.3126477755,-0.9996269576,1.263315208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.4848 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3945 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.3853 calculate D2E/DX2 analytically ! ! R8 R(4,15) 2.3478 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.37 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0745 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0709 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.4851 calculate D2E/DX2 analytically ! ! R14 R(10,11) 2.3852 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0707 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0736 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9637 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8397 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 92.9306 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.6413 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 87.5189 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 110.7888 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.9151 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.4725 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.2726 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 67.4812 calculate D2E/DX2 analytically ! ! A11 A(1,4,15) 83.7797 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 121.4776 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 118.2683 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 118.9126 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 119.9541 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 120.8413 calculate D2E/DX2 analytically ! ! A17 A(6,7,13) 93.0525 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 114.6456 calculate D2E/DX2 analytically ! ! A19 A(9,7,13) 87.4828 calculate D2E/DX2 analytically ! ! A20 A(10,7,13) 110.7029 calculate D2E/DX2 analytically ! ! A21 A(7,10,11) 67.5366 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 98.6405 calculate D2E/DX2 analytically ! ! A23 A(10,11,13) 117.6283 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 74.9246 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 119.9845 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 119.7439 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 115.153 calculate D2E/DX2 analytically ! ! A28 A(4,12,11) 98.5416 calculate D2E/DX2 analytically ! ! A29 A(4,12,16) 117.6794 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.759 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 119.9646 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.1808 calculate D2E/DX2 analytically ! ! A33 A(7,13,11) 62.7309 calculate D2E/DX2 analytically ! ! A34 A(1,16,12) 62.6991 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -5.3095 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -171.8637 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -160.0953 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 33.3505 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,5) 83.5147 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,6) -83.0395 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,12) -101.0762 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,15) -122.3535 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,12) 102.8801 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 81.6028 calculate D2E/DX2 analytically ! ! D11 D(16,1,4,12) 5.8033 calculate D2E/DX2 analytically ! ! D12 D(16,1,4,15) -15.474 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,12) 111.1038 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,12) -129.0048 calculate D2E/DX2 analytically ! ! D15 D(4,1,16,12) -13.5412 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 0.0093 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 166.6386 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) -166.6284 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) 0.0009 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,11) 116.134 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) -14.3412 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,9) 171.8448 calculate D2E/DX2 analytically ! ! D23 D(2,6,7,10) -33.3779 calculate D2E/DX2 analytically ! ! D24 D(2,6,7,13) 82.9926 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) 5.2993 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) 160.0766 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,13) -83.553 calculate D2E/DX2 analytically ! ! D28 D(6,7,10,11) 101.0704 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,11) -102.8973 calculate D2E/DX2 analytically ! ! D30 D(13,7,10,11) -5.9051 calculate D2E/DX2 analytically ! ! D31 D(6,7,13,11) -110.8949 calculate D2E/DX2 analytically ! ! D32 D(9,7,13,11) 129.2271 calculate D2E/DX2 analytically ! ! D33 D(10,7,13,11) 13.7846 calculate D2E/DX2 analytically ! ! D34 D(7,10,11,12) -115.9467 calculate D2E/DX2 analytically ! ! D35 D(7,10,11,13) 14.6024 calculate D2E/DX2 analytically ! ! D36 D(7,10,11,14) 125.448 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,4) -0.0794 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,15) -77.5629 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,16) 128.8821 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,4) -129.0717 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,15) 153.4449 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,16) -0.1102 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,4) 77.4368 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,15) -0.0467 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,16) -153.6017 calculate D2E/DX2 analytically ! ! D46 D(10,11,13,7) -6.4853 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,7) 113.3678 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,7) -91.9807 calculate D2E/DX2 analytically ! ! D49 D(4,12,16,1) 6.3712 calculate D2E/DX2 analytically ! ! D50 D(11,12,16,1) -113.3656 calculate D2E/DX2 analytically ! ! D51 D(15,12,16,1) 91.9247 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 -0.161670 -0.849072 1.434328 2 6 0 -0.196591 -1.581508 2.591637 3 1 0 -0.047004 0.218196 1.478044 4 1 0 -0.627179 -1.211874 0.540801 5 1 0 -0.021729 -1.083144 3.527338 6 6 0 -0.175624 -2.975712 2.571797 7 6 0 -0.119007 -3.673607 1.394280 8 1 0 0.014534 -3.494941 3.493059 9 1 0 0.028012 -4.737706 1.407953 10 1 0 -0.595815 -3.299998 0.511206 11 6 0 1.756768 -2.907174 0.512300 12 6 0 1.736639 -1.531547 0.533950 13 1 0 2.349626 -3.444918 1.223473 14 1 0 1.561091 -3.428431 -0.405836 15 1 0 1.526173 -0.987430 -0.367317 16 1 0 2.312648 -0.999627 1.263315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370054 0.000000 3 H 1.074299 2.121650 0.000000 4 H 1.070847 2.127901 1.805582 0.000000 5 H 2.110703 1.074468 2.427701 3.050007 0.000000 6 C 2.411769 1.394502 3.378444 2.727631 2.125689 7 C 2.825141 2.411754 3.893370 2.654580 3.357066 8 H 3.357089 2.125643 4.225098 3.786821 2.412312 9 H 3.893347 3.378333 4.956965 3.689541 4.224936 10 H 2.654746 2.727779 3.689669 2.088569 3.786960 11 C 2.960798 3.145893 3.735531 2.925416 3.947226 12 C 2.209078 2.823818 2.671011 2.385345 3.500471 13 H 3.617939 3.439097 4.384866 3.783371 4.063138 14 H 3.606549 3.935150 4.408272 3.255422 4.845157 15 H 2.472625 3.475090 2.708095 2.347760 4.192075 16 H 2.484785 2.898155 2.664050 3.034741 3.253012 6 7 8 9 10 6 C 0.000000 7 C 1.369967 0.000000 8 H 1.074469 2.110599 0.000000 9 H 2.121467 1.074294 2.427409 0.000000 10 H 2.127853 1.070864 3.049915 1.805635 0.000000 11 C 2.824954 2.209942 3.502253 2.672385 2.385154 12 C 3.145661 2.961758 3.946757 3.736675 2.927161 13 H 2.900865 2.485080 3.256713 2.663687 3.033801 14 H 3.476698 2.474522 4.194955 2.711893 2.347275 15 H 3.935450 3.609070 4.845118 4.411421 3.259233 16 H 3.436354 3.616665 4.059517 4.383345 3.783719 11 12 13 14 15 11 C 0.000000 12 C 1.375944 0.000000 13 H 1.070709 2.124190 0.000000 14 H 1.073765 2.124190 1.810168 0.000000 15 H 2.124221 1.073611 3.041042 2.441554 0.000000 16 H 2.124090 1.070840 2.445895 3.041380 1.810429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426122 -1.412642 0.494386 2 6 0 -1.293085 -0.698656 -0.290245 3 1 0 -0.353698 -2.478520 0.381345 4 1 0 -0.121701 -1.043559 1.452415 5 1 0 -1.828009 -1.208482 -1.070254 6 6 0 -1.294835 0.695845 -0.290629 7 6 0 -0.429642 1.412497 0.493374 8 1 0 -1.831071 1.203828 -1.070941 9 1 0 -0.359886 2.478441 0.379332 10 1 0 -0.124434 1.045009 1.451785 11 6 0 1.529452 0.689238 -0.229598 12 6 0 1.530088 -0.686705 -0.231070 13 1 0 1.424599 1.225278 -1.150512 14 1 0 2.036766 1.221356 0.552998 15 1 0 2.038381 -1.220196 0.549742 16 1 0 1.423922 -1.220615 -1.153224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453782 3.6238282 2.3542493 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 227.5486823961 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208297 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0018 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=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.52D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.42D-09 1.22D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.24D-10 2.43D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-12 2.61D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 32 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= 1.60D+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=4700349. 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= 5.06D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 6.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.58D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15596 Alpha occ. eigenvalues -- -11.15556 -1.09749 -1.01490 -0.97892 -0.84874 Alpha occ. eigenvalues -- -0.79320 -0.71238 -0.67577 -0.63969 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51454 -0.50037 -0.48111 Alpha occ. eigenvalues -- -0.47756 -0.30293 -0.30086 Alpha virt. eigenvalues -- 0.14243 0.17292 0.26623 0.28091 0.31648 Alpha virt. eigenvalues -- 0.32851 0.33401 0.33554 0.35651 0.39611 Alpha virt. eigenvalues -- 0.39625 0.43797 0.44668 0.49574 0.53391 Alpha virt. eigenvalues -- 0.60225 0.66369 0.83944 0.88186 0.92843 Alpha virt. eigenvalues -- 0.97468 1.00368 1.00718 1.02726 1.06611 Alpha virt. eigenvalues -- 1.08581 1.08637 1.10660 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20797 1.30188 1.31990 1.32446 1.33319 Alpha virt. eigenvalues -- 1.37298 1.38083 1.39956 1.42614 1.44077 Alpha virt. eigenvalues -- 1.47233 1.52593 1.57271 1.63107 1.67549 Alpha virt. eigenvalues -- 1.78625 1.88032 1.92906 2.21320 2.29865 Alpha virt. eigenvalues -- 2.77280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308133 0.464828 0.391011 0.400312 -0.038997 -0.101920 2 C 0.464828 5.237688 -0.046100 -0.053601 0.406086 0.426747 3 H 0.391011 -0.046100 0.470343 -0.024184 -0.002544 0.003347 4 H 0.400312 -0.053601 -0.024184 0.464871 0.001902 0.000359 5 H -0.038997 0.406086 -0.002544 0.001902 0.451160 -0.038910 6 C -0.101920 0.426747 0.003347 0.000359 -0.038910 5.237618 7 C -0.029663 -0.101913 0.000194 -0.000042 0.002419 0.464834 8 H 0.002420 -0.038924 -0.000044 0.000042 -0.001633 0.406088 9 H 0.000194 0.003348 -0.000001 -0.000035 -0.000044 -0.046126 10 H -0.000042 0.000359 -0.000035 0.004262 0.000042 -0.053615 11 C -0.016188 -0.023487 0.000409 -0.004688 -0.000029 -0.028604 12 C 0.057128 -0.028729 -0.005146 -0.018181 0.000679 -0.023480 13 H 0.000842 0.000713 -0.000011 0.000012 0.000006 -0.003424 14 H 0.001089 0.000116 -0.000009 0.000161 0.000001 0.000493 15 H -0.010814 0.000489 -0.000035 -0.001618 -0.000007 0.000116 16 H -0.010064 -0.003432 -0.000223 0.000593 0.000068 0.000719 7 8 9 10 11 12 1 C -0.029663 0.002420 0.000194 -0.000042 -0.016188 0.057128 2 C -0.101913 -0.038924 0.003348 0.000359 -0.023487 -0.028729 3 H 0.000194 -0.000044 -0.000001 -0.000035 0.000409 -0.005146 4 H -0.000042 0.000042 -0.000035 0.004262 -0.004688 -0.018181 5 H 0.002419 -0.001633 -0.000044 0.000042 -0.000029 0.000679 6 C 0.464834 0.406088 -0.046126 -0.053615 -0.028604 -0.023480 7 C 5.307766 -0.039004 0.391040 0.400309 0.057206 -0.016127 8 H -0.039004 0.451189 -0.002548 0.001903 0.000678 -0.000030 9 H 0.391040 -0.002548 0.470366 -0.024179 -0.005123 0.000407 10 H 0.400309 0.001903 -0.024179 0.464870 -0.018160 -0.004668 11 C 0.057206 0.000678 -0.005123 -0.018160 5.343446 0.439454 12 C -0.016127 -0.000030 0.000407 -0.004668 0.439454 5.343678 13 H -0.010042 0.000067 -0.000223 0.000588 0.396635 -0.046128 14 H -0.010750 -0.000006 -0.000033 -0.001610 0.392386 -0.049524 15 H 0.001090 0.000001 -0.000009 0.000159 -0.049486 0.392423 16 H 0.000839 0.000006 -0.000011 0.000012 -0.046149 0.396600 13 14 15 16 1 C 0.000842 0.001089 -0.010814 -0.010064 2 C 0.000713 0.000116 0.000489 -0.003432 3 H -0.000011 -0.000009 -0.000035 -0.000223 4 H 0.000012 0.000161 -0.001618 0.000593 5 H 0.000006 0.000001 -0.000007 0.000068 6 C -0.003424 0.000493 0.000116 0.000719 7 C -0.010042 -0.010750 0.001090 0.000839 8 H 0.000067 -0.000006 0.000001 0.000006 9 H -0.000223 -0.000033 -0.000009 -0.000011 10 H 0.000588 -0.001610 0.000159 0.000012 11 C 0.396635 0.392386 -0.049486 -0.046149 12 C -0.046128 -0.049524 0.392423 0.396600 13 H 0.461693 -0.024601 0.002161 -0.002517 14 H -0.024601 0.478735 -0.002414 0.002166 15 H 0.002161 -0.002414 0.478467 -0.024558 16 H -0.002517 0.002166 -0.024558 0.461746 Mulliken charges: 1 1 C -0.418269 2 C -0.244187 3 H 0.213027 4 H 0.229837 5 H 0.219803 6 C -0.244242 7 C -0.418157 8 H 0.219796 9 H 0.212975 10 H 0.229807 11 C -0.438301 12 C -0.438356 13 H 0.224229 14 H 0.213798 15 H 0.214034 16 H 0.224205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024595 2 C -0.024384 6 C -0.024446 7 C 0.024625 11 C -0.000274 12 C -0.000117 APT charges: 1 1 C 0.065774 2 C -0.109274 3 H 0.016416 4 H 0.012532 5 H 0.029501 6 C -0.109008 7 C 0.065696 8 H 0.029478 9 H 0.016340 10 H 0.012606 11 C -0.048069 12 C -0.048005 13 H 0.009176 14 H 0.023714 15 H 0.024067 16 H 0.009057 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094723 2 C -0.079773 6 C -0.079531 7 C 0.094642 11 C -0.015179 12 C -0.014882 Electronic spatial extent (au): = 597.2797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5729 Y= -0.0010 Z= 0.0641 Tot= 0.5765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4361 YY= -35.8797 ZZ= -37.4496 XY= -0.0077 XZ= 3.1327 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8477 YY= 2.7087 ZZ= 1.1389 XY= -0.0077 XZ= 3.1327 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5908 YYY= 0.0021 ZZZ= 0.4221 XYY= 1.5865 XXY= -0.0031 XXZ= -2.4969 XZZ= 1.1481 YZZ= 0.0016 YYZ= -1.1576 XYZ= -0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2106 YYYY= -301.9041 ZZZZ= -99.5274 XXXY= -0.0357 XXXZ= 20.6200 YYYX= -0.0392 YYYZ= -0.0054 ZZZX= 4.3677 ZZZY= 0.0134 XXYY= -119.2005 XXZZ= -80.2045 YYZZ= -69.6714 XXYZ= -0.0022 YYXZ= 5.4968 ZZXY= 0.0043 N-N= 2.275486823961D+02 E-N=-9.933974547827D+02 KE= 2.311838390234D+02 Exact polarizability: 65.875 -0.007 73.838 7.844 0.009 45.327 Approx polarizability: 63.473 -0.004 72.913 9.112 0.013 42.205 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 --- -818.4865 -0.2904 -0.0008 -0.0007 -0.0005 2.9704 Low frequencies --- 4.4869 166.3620 284.4284 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8809467 2.3427233 1.2190444 Diagonal vibrational hyperpolarizability: 62.9211925 0.0062341 4.2462239 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 -- -818.4865 166.3619 284.4284 Red. masses -- 7.0055 2.0102 4.4037 Frc consts -- 2.7651 0.0328 0.2099 IR Inten -- 9.2952 0.6926 1.1425 Raman Activ -- 185.8746 0.1521 5.9154 Depolar (P) -- 0.4421 0.7499 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.08 -0.05 -0.04 -0.06 0.24 0.15 -0.09 2 6 -0.02 0.10 -0.04 -0.01 0.02 -0.05 0.12 0.05 -0.06 3 1 0.11 0.06 -0.02 -0.05 -0.03 -0.14 0.35 0.16 -0.11 4 1 -0.24 -0.08 0.18 -0.10 -0.12 -0.02 0.06 0.12 -0.02 5 1 -0.12 0.00 0.09 0.00 0.09 -0.10 0.23 0.02 -0.11 6 6 -0.02 -0.10 -0.04 0.01 0.02 0.05 -0.12 0.05 0.06 7 6 0.33 -0.09 -0.08 0.05 -0.04 0.06 -0.24 0.15 0.09 8 1 -0.12 0.00 0.09 0.00 0.09 0.10 -0.23 0.02 0.12 9 1 0.11 -0.06 -0.02 0.05 -0.03 0.14 -0.35 0.16 0.11 10 1 -0.24 0.08 0.18 0.10 -0.12 0.02 -0.06 0.12 0.02 11 6 -0.32 0.14 0.11 -0.07 0.02 -0.17 0.06 -0.19 -0.07 12 6 -0.32 -0.14 0.11 0.07 0.02 0.17 -0.05 -0.19 0.07 13 1 0.20 -0.02 -0.05 -0.21 -0.23 -0.30 -0.04 -0.26 -0.09 14 1 0.20 -0.04 -0.09 -0.04 0.27 -0.36 0.03 -0.13 -0.11 15 1 0.20 0.04 -0.09 0.04 0.27 0.36 -0.03 -0.13 0.11 16 1 0.19 0.02 -0.05 0.21 -0.23 0.30 0.05 -0.26 0.09 4 5 6 A A A Frequencies -- 324.4080 426.7695 476.4816 Red. masses -- 2.7555 2.5601 2.6376 Frc consts -- 0.1709 0.2747 0.3528 IR Inten -- 0.5644 0.2498 2.9893 Raman Activ -- 10.2432 8.2788 7.0976 Depolar (P) -- 0.6205 0.7173 0.7500 Depolar (U) -- 0.7658 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.16 0.01 0.22 0.03 0.04 0.03 -0.03 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 3 1 -0.03 0.03 0.28 0.04 0.20 0.33 -0.14 0.01 0.05 4 1 -0.13 0.14 0.15 0.00 0.47 -0.06 0.30 0.06 -0.13 5 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 6 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 7 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 -0.04 0.03 0.03 8 1 0.37 0.03 -0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 9 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 0.14 0.01 -0.05 10 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.30 0.05 0.13 11 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 -0.08 0.06 12 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 -0.08 -0.06 13 1 -0.26 0.00 -0.05 0.09 0.01 -0.01 -0.33 -0.07 0.09 14 1 0.00 0.00 -0.15 0.05 0.01 0.01 -0.29 -0.01 0.05 15 1 0.00 0.00 -0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 16 1 -0.27 0.00 -0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 7 8 9 A A A Frequencies -- 567.5724 668.9193 730.4245 Red. masses -- 2.6454 2.0086 1.1031 Frc consts -- 0.5021 0.5295 0.3467 IR Inten -- 0.5517 0.2288 4.0868 Raman Activ -- 6.5000 1.1978 15.1316 Depolar (P) -- 0.7500 0.7500 0.6006 Depolar (U) -- 0.8571 0.8571 0.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 3 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.05 4 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 5 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 6 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 7 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 8 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 9 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 10 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 11 6 0.13 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 12 6 -0.12 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 13 1 0.09 0.00 -0.08 0.03 0.00 0.00 0.43 0.09 -0.05 14 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 15 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.08 0.27 16 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 10 11 12 A A A Frequencies -- 789.5508 867.8531 896.4991 Red. masses -- 1.2067 1.2978 1.4424 Frc consts -- 0.4432 0.5759 0.6830 IR Inten -- 45.8428 0.7380 1.1316 Raman Activ -- 9.6667 107.6302 4.5556 Depolar (P) -- 0.6660 0.2146 0.7498 Depolar (U) -- 0.7995 0.3534 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 -0.05 0.02 -0.04 -0.02 2 6 -0.06 -0.01 0.04 0.04 -0.04 0.01 0.11 0.03 -0.05 3 1 0.36 0.11 -0.29 0.24 0.04 -0.04 -0.44 -0.11 0.32 4 1 -0.14 -0.09 0.11 0.32 0.17 -0.21 0.29 0.13 -0.18 5 1 0.37 0.04 -0.29 -0.04 -0.04 0.07 -0.09 -0.01 0.12 6 6 -0.06 0.01 0.04 0.04 0.04 0.01 -0.11 0.03 0.05 7 6 0.01 -0.05 0.00 0.02 -0.02 -0.05 -0.02 -0.04 0.02 8 1 0.37 -0.04 -0.29 -0.04 0.04 0.07 0.09 -0.01 -0.12 9 1 0.36 -0.11 -0.29 0.24 -0.04 -0.03 0.44 -0.11 -0.32 10 1 -0.14 0.09 0.11 0.32 -0.17 -0.21 -0.29 0.13 0.18 11 6 0.01 -0.01 -0.01 -0.05 -0.06 0.04 0.04 0.02 -0.01 12 6 0.01 0.01 -0.01 -0.05 0.06 0.04 -0.04 0.02 0.01 13 1 -0.02 0.00 0.00 -0.38 -0.06 0.09 -0.01 -0.02 -0.03 14 1 -0.06 0.01 0.02 -0.27 0.09 0.07 0.11 0.02 -0.05 15 1 -0.06 -0.01 0.02 -0.27 -0.09 0.07 -0.11 0.01 0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 0.09 0.00 -0.02 0.03 13 14 15 A A A Frequencies -- 966.3355 1045.2414 1090.3668 Red. masses -- 1.0262 1.7389 1.2146 Frc consts -- 0.5646 1.1193 0.8508 IR Inten -- 0.4594 16.8413 18.7616 Raman Activ -- 7.3743 11.3182 6.5116 Depolar (P) -- 0.6246 0.0496 0.1016 Depolar (U) -- 0.7689 0.0945 0.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 2 6 0.00 0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 3 1 -0.06 -0.01 0.02 -0.33 0.15 -0.42 0.39 0.03 -0.18 4 1 -0.04 -0.01 0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 5 1 0.02 0.01 -0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 6 6 0.00 -0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 7 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 8 1 0.02 -0.01 -0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 9 1 -0.06 0.01 0.02 -0.33 -0.15 -0.42 0.38 -0.03 -0.18 10 1 -0.04 0.01 0.02 0.10 0.27 0.10 -0.23 0.10 0.17 11 6 0.01 0.01 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 12 6 0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 13 1 0.10 -0.42 -0.25 -0.10 0.04 0.04 0.01 0.00 -0.01 14 1 -0.18 0.43 -0.15 -0.10 0.01 0.05 -0.07 0.02 0.02 15 1 -0.18 -0.43 -0.15 -0.10 -0.01 0.05 -0.07 -0.03 0.02 16 1 0.09 0.42 -0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1097.9712 1115.8336 1145.9477 Red. masses -- 1.1650 1.1513 1.2012 Frc consts -- 0.8275 0.8446 0.9294 IR Inten -- 15.9972 0.6258 12.5098 Raman Activ -- 1.8818 0.4130 0.8703 Depolar (P) -- 0.7499 0.7488 0.7499 Depolar (U) -- 0.8571 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.02 -0.02 2 6 -0.02 0.00 0.00 0.03 0.00 -0.04 -0.06 0.00 0.06 3 1 -0.26 -0.04 0.16 0.09 0.02 -0.08 -0.12 -0.04 0.14 4 1 -0.30 -0.07 0.14 0.06 0.00 -0.02 0.20 0.09 -0.13 5 1 -0.03 0.04 -0.02 -0.20 -0.02 0.14 0.43 0.09 -0.34 6 6 0.02 0.00 0.00 -0.03 0.00 0.04 0.06 0.00 -0.06 7 6 -0.05 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 0.02 8 1 0.03 0.04 0.02 0.20 -0.02 -0.14 -0.43 0.09 0.34 9 1 0.27 -0.04 -0.16 -0.09 0.02 0.08 0.12 -0.04 -0.14 10 1 0.30 -0.07 -0.13 -0.06 0.00 0.02 -0.20 0.09 0.13 11 6 0.05 -0.01 -0.04 -0.04 0.00 -0.05 -0.02 0.01 -0.02 12 6 -0.05 -0.01 0.04 0.04 0.00 0.05 0.02 0.01 0.02 13 1 -0.12 0.11 0.06 0.54 0.00 -0.12 0.25 -0.01 -0.07 14 1 -0.44 0.08 0.21 -0.28 -0.07 0.16 -0.08 -0.03 0.04 15 1 0.44 0.08 -0.21 0.28 -0.07 -0.16 0.08 -0.02 -0.04 16 1 0.12 0.11 -0.06 -0.54 0.00 0.12 -0.25 -0.01 0.07 19 20 21 A A A Frequencies -- 1176.3179 1176.6488 1213.2800 Red. masses -- 1.2929 1.1979 1.4723 Frc consts -- 1.0540 0.9772 1.2769 IR Inten -- 8.0180 51.8584 1.0103 Raman Activ -- 0.8389 1.2333 12.8630 Depolar (P) -- 0.6988 0.5473 0.1320 Depolar (U) -- 0.8227 0.7074 0.2332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.07 0.00 -0.05 -0.07 0.01 -0.04 2 6 0.01 0.02 -0.01 0.00 0.01 0.03 0.07 0.08 0.05 3 1 0.21 0.00 -0.03 -0.22 -0.05 0.20 0.28 0.04 0.01 4 1 0.20 0.09 -0.11 -0.54 -0.01 0.16 -0.17 0.26 -0.11 5 1 0.00 0.08 -0.04 -0.06 0.12 -0.01 -0.17 0.46 -0.02 6 6 -0.01 0.01 0.03 0.01 -0.02 0.02 0.07 -0.08 0.05 7 6 0.08 -0.02 -0.05 0.02 0.01 -0.03 -0.07 -0.01 -0.04 8 1 -0.04 -0.02 0.03 -0.04 -0.14 -0.03 -0.17 -0.46 -0.02 9 1 -0.31 0.04 0.16 -0.03 0.03 0.13 0.28 -0.04 0.01 10 1 -0.53 0.07 0.19 -0.27 -0.06 0.05 -0.17 -0.26 -0.11 11 6 0.09 -0.01 -0.04 0.02 0.02 -0.01 -0.02 -0.01 0.01 12 6 -0.05 -0.02 0.02 0.07 0.00 -0.03 -0.02 0.01 0.01 13 1 -0.36 0.12 0.10 -0.20 0.11 0.07 0.12 -0.06 -0.04 14 1 -0.40 0.14 0.16 -0.15 0.06 0.06 0.14 -0.06 -0.06 15 1 0.19 0.06 -0.08 -0.37 -0.14 0.15 0.14 0.06 -0.06 16 1 0.12 0.02 -0.03 -0.38 -0.16 0.12 0.12 0.06 -0.05 22 23 24 A A A Frequencies -- 1230.9729 1349.7528 1387.0063 Red. masses -- 1.5181 1.8538 1.5023 Frc consts -- 1.3554 1.9898 1.7028 IR Inten -- 0.4121 0.6933 0.0017 Raman Activ -- 5.5501 41.3725 1.6252 Depolar (P) -- 0.7500 0.1507 0.7499 Depolar (U) -- 0.8571 0.2619 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 2 6 -0.01 -0.08 -0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 3 1 -0.39 0.12 -0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 4 1 0.21 -0.18 0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 5 1 0.15 -0.34 0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 6 6 0.01 -0.08 0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 7 6 0.04 0.12 0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 8 1 -0.15 -0.34 -0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 9 1 0.39 0.13 0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 10 1 -0.21 -0.18 -0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 11 6 0.01 0.00 -0.01 0.02 0.18 0.00 0.03 0.00 0.10 12 6 -0.01 0.00 0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 13 1 -0.02 0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.13 14 1 -0.04 0.01 0.02 -0.11 0.35 -0.02 -0.09 0.35 -0.07 15 1 0.04 0.01 -0.02 -0.11 -0.35 -0.02 0.08 0.35 0.07 16 1 0.02 0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.12 25 26 27 A A A Frequencies -- 1401.3522 1438.6289 1597.5083 Red. masses -- 1.4788 1.5596 1.2302 Frc consts -- 1.7110 1.9018 1.8497 IR Inten -- 0.0236 0.4908 2.9598 Raman Activ -- 4.8511 5.4990 5.3683 Depolar (P) -- 0.7500 0.3028 0.7500 Depolar (U) -- 0.8571 0.4649 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 2 6 0.04 0.01 0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 3 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 4 1 -0.21 0.21 -0.11 0.22 -0.21 0.10 0.10 -0.34 0.09 5 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 6 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 7 6 0.05 -0.01 0.07 0.06 0.01 0.07 0.01 0.00 0.02 8 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 9 1 -0.06 0.00 0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 10 1 0.21 0.21 0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 11 6 0.03 0.00 0.08 0.01 -0.09 -0.01 0.00 0.00 0.00 12 6 -0.03 0.00 -0.08 0.01 0.09 0.00 0.00 0.00 0.00 13 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 14 1 -0.17 0.33 -0.02 -0.07 -0.15 0.08 0.01 0.00 -0.01 15 1 0.17 0.33 0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 16 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.0625 1634.0732 1690.4155 Red. masses -- 1.1072 1.8237 1.2487 Frc consts -- 1.7398 2.8691 2.1023 IR Inten -- 2.7861 7.5206 3.6936 Raman Activ -- 4.4782 11.7858 12.2675 Depolar (P) -- 0.7483 0.4574 0.5187 Depolar (U) -- 0.8560 0.6277 0.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 0.04 2 6 0.00 0.00 0.00 -0.03 0.18 -0.02 -0.01 0.01 -0.01 3 1 0.00 0.00 -0.01 0.26 -0.06 0.32 -0.13 0.00 -0.31 4 1 -0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 -0.09 5 1 0.00 0.00 0.00 0.20 -0.31 0.16 0.01 -0.02 -0.01 6 6 0.00 0.01 0.00 -0.03 -0.18 -0.02 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.02 0.04 0.04 8 1 -0.01 -0.02 -0.01 0.20 0.31 0.16 0.01 0.02 -0.01 9 1 -0.01 0.00 -0.01 0.26 0.06 0.33 -0.13 0.00 -0.31 10 1 0.00 -0.01 0.00 0.07 0.16 0.00 -0.04 -0.34 -0.09 11 6 0.01 0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 12 6 -0.01 0.07 0.00 0.02 0.00 -0.01 0.02 -0.08 -0.01 13 1 -0.19 -0.40 -0.24 -0.14 -0.17 -0.09 -0.17 -0.26 -0.18 14 1 -0.01 -0.38 0.30 -0.05 -0.17 0.16 -0.02 -0.26 0.25 15 1 0.02 -0.39 -0.31 -0.05 0.13 0.12 -0.02 0.25 0.25 16 1 0.20 -0.41 0.24 -0.12 0.13 -0.06 -0.17 0.26 -0.18 31 32 33 A A A Frequencies -- 1724.7349 1736.3816 3315.9042 Red. masses -- 1.8387 2.0126 1.0608 Frc consts -- 3.2227 3.5751 6.8722 IR Inten -- 2.7626 2.7212 1.5431 Raman Activ -- 16.5858 9.2055 6.6470 Depolar (P) -- 0.7297 0.7500 0.7485 Depolar (U) -- 0.8437 0.8571 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.06 0.08 -0.08 0.09 0.01 -0.02 0.01 2 6 0.04 -0.11 0.03 -0.09 0.09 -0.09 0.01 0.01 0.02 3 1 0.10 0.05 0.27 -0.16 -0.07 -0.34 -0.02 0.31 0.04 4 1 0.07 -0.39 0.09 -0.07 0.39 -0.04 -0.06 -0.07 -0.17 5 1 -0.08 0.12 -0.04 0.10 -0.36 0.05 -0.16 -0.15 -0.23 6 6 0.04 0.11 0.03 0.09 0.09 0.09 -0.01 0.01 -0.02 7 6 -0.05 -0.07 -0.05 -0.08 -0.09 -0.09 -0.01 -0.02 -0.01 8 1 -0.07 -0.12 -0.04 -0.10 -0.36 -0.05 0.16 -0.15 0.23 9 1 0.10 -0.05 0.26 0.16 -0.07 0.35 0.02 0.32 -0.04 10 1 0.07 0.38 0.09 0.07 0.40 0.05 0.06 -0.07 0.17 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 13 1 -0.11 -0.23 -0.19 0.01 0.00 0.00 0.03 -0.13 0.23 14 1 0.04 -0.22 0.21 0.02 0.00 -0.01 -0.20 -0.21 -0.32 15 1 0.04 0.22 0.21 -0.01 0.00 0.01 0.19 -0.20 0.31 16 1 -0.11 0.23 -0.19 -0.01 0.00 0.00 -0.03 -0.13 -0.23 34 35 36 A A A Frequencies -- 3319.4836 3323.4243 3331.5951 Red. masses -- 1.0692 1.0625 1.0704 Frc consts -- 6.9415 6.9141 7.0002 IR Inten -- 0.9770 11.2294 32.1969 Raman Activ -- 74.2202 78.3404 8.0289 Depolar (P) -- 0.7499 0.5587 0.7443 Depolar (U) -- 0.8571 0.7169 0.8534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 2 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 3 1 0.01 -0.19 -0.02 -0.04 0.54 0.07 -0.03 0.45 0.06 4 1 0.01 0.02 0.03 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 5 1 0.25 0.23 0.36 -0.13 -0.12 -0.18 0.18 0.17 0.26 6 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 7 6 0.00 0.01 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.25 0.23 -0.36 -0.13 0.12 -0.19 -0.18 0.17 -0.26 9 1 -0.01 -0.18 0.02 -0.04 -0.54 0.07 0.03 0.45 -0.06 10 1 -0.01 0.01 -0.03 -0.10 0.13 -0.29 0.11 -0.13 0.31 11 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.03 -0.12 0.22 -0.01 0.04 -0.07 -0.01 0.06 -0.10 14 1 -0.18 -0.20 -0.30 0.06 0.06 0.10 0.07 0.08 0.12 15 1 0.17 -0.19 0.28 0.07 -0.07 0.11 -0.06 0.07 -0.10 16 1 -0.03 -0.12 -0.21 -0.01 -0.05 -0.08 0.01 0.05 0.09 37 38 39 A A A Frequencies -- 3335.3009 3348.0430 3395.8240 Red. masses -- 1.0654 1.0901 1.1116 Frc consts -- 6.9826 7.1997 7.5528 IR Inten -- 12.8005 14.2232 0.6060 Raman Activ -- 125.7220 227.8969 56.4468 Depolar (P) -- 0.0859 0.1192 0.7497 Depolar (U) -- 0.1581 0.2130 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 2 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 1 0.01 -0.13 -0.01 -0.01 0.18 0.02 -0.01 0.15 0.01 4 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 0.06 0.07 0.18 5 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.02 0.03 6 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 8 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.03 9 1 0.01 0.12 -0.01 -0.01 -0.18 0.02 0.01 0.15 -0.01 10 1 0.01 -0.01 0.03 -0.07 0.09 -0.21 -0.06 0.07 -0.18 11 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 12 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 13 1 -0.05 0.18 -0.33 0.00 -0.02 0.04 0.06 -0.28 0.48 14 1 0.25 0.27 0.41 -0.03 -0.03 -0.04 0.15 0.17 0.24 15 1 0.26 -0.28 0.42 -0.03 0.03 -0.04 -0.16 0.18 -0.25 16 1 -0.05 -0.20 -0.35 0.00 0.02 0.04 -0.06 -0.28 -0.48 40 41 42 A A A Frequencies -- 3407.9093 3408.4852 3425.8835 Red. masses -- 1.1123 1.1119 1.1151 Frc consts -- 7.6109 7.6112 7.7106 IR Inten -- 12.7549 5.1042 20.0232 Raman Activ -- 16.5146 80.4847 37.7888 Depolar (P) -- 0.7464 0.7132 0.6962 Depolar (U) -- 0.8548 0.8326 0.8209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.05 -0.05 0.00 0.01 0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.03 0.31 0.03 -0.03 0.41 0.04 0.01 -0.08 -0.01 4 1 0.15 0.17 0.43 0.19 0.22 0.55 -0.04 -0.04 -0.12 5 1 0.03 0.03 0.05 0.06 0.05 0.08 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.01 -0.05 0.05 -0.01 0.04 -0.04 0.00 -0.01 0.01 8 1 -0.05 0.04 -0.06 0.05 -0.04 0.07 -0.01 0.01 -0.01 9 1 0.03 0.39 -0.04 -0.03 -0.33 0.03 0.01 0.08 -0.01 10 1 -0.18 0.21 -0.54 0.15 -0.17 0.45 -0.04 0.04 -0.12 11 6 0.01 0.00 0.02 0.00 0.00 0.02 0.02 -0.01 0.06 12 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.02 0.01 0.06 13 1 -0.02 0.09 -0.16 -0.02 0.08 -0.14 -0.06 0.29 -0.49 14 1 -0.07 -0.07 -0.10 -0.04 -0.04 -0.06 -0.18 -0.20 -0.28 15 1 0.08 -0.08 0.12 -0.02 0.03 -0.03 -0.18 0.20 -0.28 16 1 0.02 0.11 0.18 -0.01 -0.06 -0.10 -0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.98148 498.02063 766.58883 X 0.99975 -0.00022 0.02224 Y 0.00022 1.00000 0.00004 Z -0.02224 -0.00004 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17392 0.11299 Rotational constants (GHZ): 4.44538 3.62383 2.35425 1 imaginary frequencies ignored. Zero-point vibrational energy 398733.0 (Joules/Mol) 95.29948 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.36 409.23 466.75 614.03 685.55 (Kelvin) 816.61 962.42 1050.92 1135.99 1248.65 1289.86 1390.34 1503.87 1568.79 1579.73 1605.43 1648.76 1692.46 1692.93 1745.64 1771.09 1941.99 1995.59 2016.23 2069.86 2298.46 2349.61 2351.06 2432.13 2481.51 2498.26 4770.84 4775.99 4781.66 4793.42 4798.75 4817.08 4885.83 4903.22 4904.04 4929.08 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158502 Thermal correction to Gibbs Free Energy= 0.122928 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480280 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.704 74.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.742 9.201 Vibration 1 0.624 1.884 2.476 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.788 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286450D-56 -56.542951 -130.194955 Total V=0 0.205101D+14 13.311967 30.651937 Vib (Bot) 0.695421D-69 -69.157752 -159.241610 Vib (Bot) 1 0.121280D+01 0.083787 0.192928 Vib (Bot) 2 0.674370D+00 -0.171102 -0.393977 Vib (Bot) 3 0.577929D+00 -0.238126 -0.548304 Vib (Bot) 4 0.409301D+00 -0.387958 -0.893305 Vib (Bot) 5 0.352061D+00 -0.453382 -1.043952 Vib (Bot) 6 0.271814D+00 -0.565728 -1.302636 Vib (V=0) 0.497927D+01 0.697165 1.605283 Vib (V=0) 1 0.181182D+01 0.258115 0.594332 Vib (V=0) 2 0.133951D+01 0.126945 0.292303 Vib (V=0) 3 0.126420D+01 0.101816 0.234440 Vib (V=0) 4 0.114616D+01 0.059246 0.136420 Vib (V=0) 5 0.111151D+01 0.045914 0.105721 Vib (V=0) 6 0.106911D+01 0.029021 0.066824 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140930D+06 5.149004 11.856021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010621 0.000001274 -0.000016357 2 6 -0.000027116 -0.000038553 -0.000049288 3 1 -0.000013562 -0.000002039 0.000018951 4 1 -0.000003595 -0.000013626 0.000060971 5 1 -0.000007976 0.000002910 -0.000000335 6 6 0.000049519 0.000090536 0.000018078 7 6 -0.000016364 -0.000013388 -0.000120488 8 1 -0.000000600 -0.000001592 0.000002084 9 1 -0.000000402 -0.000000992 -0.000008394 10 1 0.000002903 0.000002049 0.000073678 11 6 0.000017606 0.000061397 -0.000074298 12 6 0.000003122 -0.000124131 0.000146706 13 1 0.000002858 -0.000019517 0.000089635 14 1 -0.000012374 -0.000000999 -0.000003736 15 1 -0.000006041 0.000056000 -0.000088235 16 1 0.000001401 0.000000671 -0.000048972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146706 RMS 0.000047767 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091430 RMS 0.000019705 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 --- -0.07845 0.00309 0.00856 0.01294 0.01425 Eigenvalues --- 0.01640 0.01747 0.01830 0.01989 0.02139 Eigenvalues --- 0.02367 0.02506 0.02891 0.02896 0.03264 Eigenvalues --- 0.04457 0.05456 0.05735 0.07207 0.07923 Eigenvalues --- 0.09183 0.09193 0.10404 0.12554 0.13174 Eigenvalues --- 0.14849 0.14931 0.21133 0.31484 0.31862 Eigenvalues --- 0.35730 0.37201 0.38115 0.39358 0.39564 Eigenvalues --- 0.39655 0.39703 0.39925 0.40547 0.51297 Eigenvalues --- 0.52528 0.55702 Eigenvectors required to have negative eigenvalues: R13 R4 D41 R14 R7 1 -0.29211 -0.26084 -0.22593 -0.22307 -0.20898 A21 A20 D45 A10 A6 1 -0.20574 0.20472 0.20069 -0.18271 0.18121 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102234 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 -0.00006 0.00000 -0.00008 -0.00008 2.58895 R2 2.03013 0.00000 0.00000 -0.00002 -0.00002 2.03011 R3 2.02361 -0.00004 0.00000 -0.00011 -0.00011 2.02349 R4 4.69556 0.00000 0.00000 0.00002 0.00002 4.69558 R5 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R6 2.63523 -0.00006 0.00000 -0.00010 -0.00010 2.63512 R7 4.50765 0.00000 0.00000 0.00044 0.00044 4.50808 R8 4.43662 0.00002 0.00000 0.00077 0.00077 4.43739 R9 2.58886 0.00003 0.00000 0.00009 0.00009 2.58895 R10 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R11 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R12 2.02364 -0.00007 0.00000 -0.00015 -0.00015 2.02349 R13 4.69612 0.00000 0.00000 -0.00054 -0.00054 4.69558 R14 4.50729 -0.00001 0.00000 0.00080 0.00080 4.50808 R15 2.60016 -0.00006 0.00000 -0.00012 -0.00012 2.60004 R16 2.02335 0.00005 0.00000 0.00017 0.00017 2.02351 R17 2.02912 0.00001 0.00000 -0.00001 -0.00001 2.02912 R18 2.02883 0.00009 0.00000 0.00029 0.00029 2.02912 R19 2.02360 -0.00003 0.00000 -0.00008 -0.00008 2.02351 A1 2.09376 0.00000 0.00000 -0.00003 -0.00003 2.09373 A2 2.10905 -0.00001 0.00000 -0.00028 -0.00028 2.10877 A3 1.62194 0.00000 0.00000 0.00070 0.00070 1.62264 A4 2.00087 0.00001 0.00000 0.00020 0.00020 2.00107 A5 1.52749 0.00001 0.00000 -0.00012 -0.00012 1.52738 A6 1.93363 0.00000 0.00000 -0.00035 -0.00035 1.93328 A7 2.07546 0.00000 0.00000 0.00001 0.00001 2.07547 A8 2.12009 0.00000 0.00000 -0.00001 -0.00001 2.12008 A9 2.06425 0.00000 0.00000 0.00002 0.00002 2.06427 A10 1.17777 0.00000 0.00000 0.00026 0.00026 1.17803 A11 1.46223 0.00001 0.00000 0.00075 0.00074 1.46298 A12 2.12018 0.00000 0.00000 -0.00010 -0.00010 2.12008 A13 2.06417 0.00000 0.00000 0.00010 0.00010 2.06427 A14 2.07542 0.00000 0.00000 0.00006 0.00006 2.07547 A15 2.09359 0.00001 0.00000 0.00014 0.00014 2.09373 A16 2.10908 -0.00002 0.00000 -0.00030 -0.00030 2.10878 A17 1.62407 -0.00002 0.00000 -0.00143 -0.00143 1.62264 A18 2.00094 0.00000 0.00000 0.00012 0.00012 2.00107 A19 1.52686 -0.00001 0.00000 0.00052 0.00052 1.52738 A20 1.93213 0.00004 0.00000 0.00116 0.00115 1.93328 A21 1.17874 -0.00002 0.00000 -0.00070 -0.00070 1.17803 A22 1.72160 -0.00001 0.00000 -0.00105 -0.00105 1.72055 A23 2.05300 0.00000 0.00000 0.00022 0.00022 2.05322 A24 1.30768 0.00000 0.00000 0.00049 0.00049 1.30817 A25 2.09412 0.00000 0.00000 -0.00015 -0.00015 2.09397 A26 2.08993 -0.00001 0.00000 0.00018 0.00018 2.09010 A27 2.00980 0.00001 0.00000 0.00025 0.00025 2.01004 A28 1.71988 0.00000 0.00000 0.00068 0.00068 1.72055 A29 2.05389 0.00000 0.00000 -0.00067 -0.00067 2.05322 A30 2.09019 -0.00001 0.00000 -0.00008 -0.00008 2.09010 A31 2.09378 0.00002 0.00000 0.00020 0.00020 2.09397 A32 2.01028 -0.00001 0.00000 -0.00024 -0.00024 2.01004 A33 1.09486 -0.00002 0.00000 -0.00011 -0.00011 1.09475 A34 1.09431 0.00000 0.00000 0.00044 0.00044 1.09475 D1 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 12:37:06 2013.