Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/Gau-12584.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 12608. 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: EM64M-G09RevD.01 24-Apr-2013 27-Nov-2013 ****************************************** %chk=lx-chair-ts-hf3-21g.chk --------------------------------------------------------- # 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 -1.09967 1.94551 0.01438 C -0.02153 2.81975 -0.02267 H -0.23069 3.87439 -0.05437 H -2.11023 2.30387 0.0117 H -0.95133 0.88231 0.04687 C 1.30886 2.42211 -0.02149 H 2.10632 3.13824 -0.05111 H 1.57752 1.38272 0.0092 C 1.47445 2.38747 2.24201 C 0.34889 1.57435 2.23735 H 0.49834 0.50934 2.25827 H 2.46315 1.97325 2.26563 H 1.38621 3.45763 2.22202 C -0.95689 2.04562 2.20746 H -1.79334 1.37479 2.20515 H -1.16659 3.09871 2.18574 Add virtual bond connecting atoms C9 and C6 Dist= 4.29D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.2698 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.074 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 86.9938 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 92.7771 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 90.3396 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.8473 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 124.3054 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 94.3076 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 89.0532 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 86.4727 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 86.9306 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 95.4592 calculate D2E/DX2 analytically ! ! A18 A(6,9,13) 87.7212 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 121.1212 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 117.8473 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 124.3054 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 93.8443 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 85.3396 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.6757 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -91.4196 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) 88.5804 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) -59.0525 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 179.7001 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 62.2022 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,10) 179.6094 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 58.362 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -59.1359 calculate D2E/DX2 analytically ! ! D13 D(5,1,14,10) 62.0961 calculate D2E/DX2 analytically ! ! D14 D(5,1,14,15) -59.1512 calculate D2E/DX2 analytically ! ! D15 D(5,1,14,16) -176.6491 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) -88.4761 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,8) -180.0 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,9) 91.5239 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,10) 52.5899 calculate D2E/DX2 analytically ! ! D23 D(2,6,9,12) 173.8756 calculate D2E/DX2 analytically ! ! D24 D(2,6,9,13) -68.7515 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 174.03 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -64.6843 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,13) 52.6886 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -68.3845 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 52.9012 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,13) 170.2741 calculate D2E/DX2 analytically ! ! D31 D(6,9,10,11) 94.5246 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,14) -85.4754 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,14) -180.0 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,1) 93.117 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,1) -86.883 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099672 1.945508 0.014381 2 6 0 -0.021530 2.819754 -0.022670 3 1 0 -0.230694 3.874390 -0.054366 4 1 0 -2.110235 2.303869 0.011700 5 1 0 -0.951334 0.882315 0.046872 6 6 0 1.308862 2.422108 -0.021495 7 1 0 2.106324 3.138240 -0.051107 8 1 0 1.577522 1.382724 0.009205 9 6 0 1.474449 2.387469 2.242009 10 6 0 0.348893 1.574346 2.237348 11 1 0 0.498336 0.509339 2.258268 12 1 0 2.463150 1.973247 2.265634 13 1 0 1.386212 3.457635 2.222019 14 6 0 -0.956891 2.045623 2.207459 15 1 0 -1.793336 1.374786 2.205147 16 1 0 -1.166590 3.098711 2.185743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 2.116704 1.075644 0.000000 4 H 1.072226 2.151745 2.450220 0.000000 5 H 1.073983 2.150126 3.079300 1.834422 0.000000 6 C 2.455497 1.388549 2.116704 3.421302 2.735712 7 H 3.421302 2.151745 2.450220 4.298778 3.801062 8 H 2.735712 2.150126 3.079300 3.801062 2.578166 9 C 3.432748 2.748381 3.223629 4.222704 3.601186 10 C 2.679121 2.606902 3.298193 3.396031 2.639637 11 H 3.106644 3.288002 4.147689 3.882273 2.670378 12 H 4.214571 3.482319 4.031568 5.109343 4.215654 13 H 3.652371 2.725300 2.823119 4.294395 4.102153 14 C 2.200000 2.539223 2.997933 2.493642 2.453864 15 H 2.367773 3.192240 3.714199 2.403088 2.368469 16 H 2.459506 2.503211 2.548660 2.499741 3.087639 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.269817 2.494254 2.450623 0.000000 10 C 2.596654 3.281974 2.551641 1.388549 0.000000 11 H 3.084308 3.850968 2.643053 2.116704 1.075644 12 H 2.600926 2.617598 2.494900 1.072226 2.151745 13 H 2.472176 2.405759 3.039474 1.073983 2.150126 14 C 3.200564 3.959572 3.419796 2.455497 1.388549 15 H 3.959602 4.838160 4.023047 3.421302 2.151745 16 H 3.384900 3.964470 3.900267 2.735712 2.150126 11 12 13 14 15 11 H 0.000000 12 H 2.450220 0.000000 13 H 3.079300 1.834422 0.000000 14 C 2.116704 3.421302 2.735712 0.000000 15 H 2.450220 4.298778 3.801062 1.072226 0.000000 16 H 3.079300 3.801062 2.578166 1.073983 1.834422 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 -1.675968 -0.031339 -0.285995 2 6 0 -0.875065 0.899686 0.361937 3 1 0 -1.076146 1.099980 1.399462 4 1 0 -2.470640 -0.537538 0.225793 5 1 0 -1.521593 -0.271475 -1.321342 6 6 0 0.168342 1.589155 -0.241389 7 1 0 0.758147 2.299420 0.303883 8 1 0 0.414852 1.429973 -1.274508 9 6 0 1.717909 -0.001546 0.228272 10 6 0 0.852859 -0.912698 -0.362964 11 1 0 1.000865 -1.144094 -1.402945 12 1 0 2.509672 0.459813 -0.328438 13 1 0 1.618046 0.267663 1.263160 14 6 0 -0.190685 -1.544786 0.300019 15 1 0 -0.831656 -2.241898 -0.202832 16 1 0 -0.385895 -1.352672 1.338492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5286647 3.9237742 2.4624340 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 230.6009770224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-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=4724574. 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) = -231.573160818 A.U. after 14 cycles NFock= 14 Conv=0.14D-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 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=4700887. 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= 5.17D-02 8.68D-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= 2.77D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 4.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-12 4.27D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -- -11.17883 -11.17342 -11.16905 -11.16222 -11.15538 Alpha occ. eigenvalues -- -11.15489 -1.09691 -1.02814 -0.94921 -0.87352 Alpha occ. eigenvalues -- -0.76047 -0.75604 -0.65362 -0.63912 -0.61378 Alpha occ. eigenvalues -- -0.58170 -0.54079 -0.51874 -0.50054 -0.49999 Alpha occ. eigenvalues -- -0.48415 -0.29553 -0.27386 Alpha virt. eigenvalues -- 0.12788 0.19684 0.26832 0.27501 0.27967 Alpha virt. eigenvalues -- 0.29696 0.33416 0.33681 0.36784 0.37443 Alpha virt. eigenvalues -- 0.38632 0.38836 0.42577 0.52762 0.55574 Alpha virt. eigenvalues -- 0.57754 0.60990 0.88543 0.89002 0.91287 Alpha virt. eigenvalues -- 0.94755 0.96464 1.00814 1.04637 1.05027 Alpha virt. eigenvalues -- 1.05808 1.09014 1.11502 1.14357 1.18195 Alpha virt. eigenvalues -- 1.21956 1.29434 1.30680 1.32332 1.34900 Alpha virt. eigenvalues -- 1.35799 1.37266 1.41662 1.41995 1.42981 Alpha virt. eigenvalues -- 1.48546 1.56087 1.60424 1.63915 1.72503 Alpha virt. eigenvalues -- 1.78951 1.82285 2.13690 2.17283 2.25619 Alpha virt. eigenvalues -- 2.73110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345076 0.441600 -0.040075 0.390462 0.396526 -0.093867 2 C 0.441600 5.336688 0.404812 -0.046177 -0.049392 0.474171 3 H -0.040075 0.404812 0.454103 -0.001250 0.001833 -0.037033 4 H 0.390462 -0.046177 -0.001250 0.452150 -0.020435 0.002346 5 H 0.396526 -0.049392 0.001833 -0.020435 0.454628 0.001780 6 C -0.093867 0.474171 -0.037033 0.002346 0.001780 5.342742 7 H 0.002380 -0.046725 -0.001394 -0.000045 0.000008 0.393675 8 H 0.001612 -0.051974 0.001863 0.000010 0.001404 0.401510 9 C -0.010104 -0.038233 0.000402 0.000026 0.000281 0.040642 10 C -0.047549 -0.093826 0.000759 0.000923 -0.002765 -0.059451 11 H 0.000202 0.000779 0.000005 -0.000002 0.000703 0.000450 12 H 0.000016 0.000685 -0.000003 0.000000 0.000000 -0.003036 13 H 0.000229 -0.002132 0.000417 0.000000 0.000010 -0.009752 14 C 0.060474 -0.070951 0.000105 -0.005933 -0.012816 -0.021781 15 H -0.008928 0.000526 -0.000002 -0.000917 -0.000756 0.000181 16 H -0.013731 -0.004971 0.000627 -0.000221 0.000872 0.000655 7 8 9 10 11 12 1 C 0.002380 0.001612 -0.010104 -0.047549 0.000202 0.000016 2 C -0.046725 -0.051974 -0.038233 -0.093826 0.000779 0.000685 3 H -0.001394 0.001863 0.000402 0.000759 0.000005 -0.000003 4 H -0.000045 0.000010 0.000026 0.000923 -0.000002 0.000000 5 H 0.000008 0.001404 0.000281 -0.002765 0.000703 0.000000 6 C 0.393675 0.401510 0.040642 -0.059451 0.000450 -0.003036 7 H 0.458235 -0.020964 -0.004559 0.000494 -0.000004 -0.000398 8 H -0.020964 0.464085 -0.011783 -0.004915 0.000439 -0.000283 9 C -0.004559 -0.011783 5.311211 0.467670 -0.038309 0.391272 10 C 0.000494 -0.004915 0.467670 5.332655 0.404592 -0.046666 11 H -0.000004 0.000439 -0.038309 0.404592 0.454393 -0.001315 12 H -0.000398 -0.000283 0.391272 -0.046666 -0.001315 0.455778 13 H -0.000650 0.000719 0.397748 -0.050652 0.001842 -0.020954 14 C 0.000147 0.000569 -0.093575 0.448593 -0.038877 0.002353 15 H 0.000000 -0.000006 0.002349 -0.046193 -0.001283 -0.000044 16 H -0.000004 0.000014 0.001634 -0.050428 0.001857 0.000012 13 14 15 16 1 C 0.000229 0.060474 -0.008928 -0.013731 2 C -0.002132 -0.070951 0.000526 -0.004971 3 H 0.000417 0.000105 -0.000002 0.000627 4 H 0.000000 -0.005933 -0.000917 -0.000221 5 H 0.000010 -0.012816 -0.000756 0.000872 6 C -0.009752 -0.021781 0.000181 0.000655 7 H -0.000650 0.000147 0.000000 -0.000004 8 H 0.000719 0.000569 -0.000006 0.000014 9 C 0.397748 -0.093575 0.002349 0.001634 10 C -0.050652 0.448593 -0.046193 -0.050428 11 H 0.001842 -0.038877 -0.001283 0.001857 12 H -0.020954 0.002353 -0.000044 0.000012 13 H 0.456400 0.001662 0.000006 0.001413 14 C 0.001662 5.376604 0.392627 0.399512 15 H 0.000006 0.392627 0.454751 -0.020062 16 H 0.001413 0.399512 -0.020062 0.459826 Mulliken charges: 1 1 C -0.424323 2 C -0.254879 3 H 0.214831 4 H 0.229062 5 H 0.228117 6 C -0.433230 7 H 0.219805 8 H 0.217701 9 C -0.416674 10 C -0.253243 11 H 0.214527 12 H 0.222582 13 H 0.223691 14 C -0.438713 15 H 0.227751 16 H 0.222993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032857 2 C -0.040047 6 C 0.004276 9 C 0.029599 10 C -0.038716 14 C 0.012031 APT charges: 1 1 C -0.818795 2 C -0.503984 3 H 0.460858 4 H 0.521669 5 H 0.350699 6 C -0.856415 7 H 0.500922 8 H 0.342439 9 C -0.838773 10 C -0.501923 11 H 0.458112 12 H 0.528692 13 H 0.353996 14 C -0.833491 15 H 0.489829 16 H 0.346166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053573 2 C -0.043126 6 C -0.013054 9 C 0.043915 10 C -0.043811 14 C 0.002503 Electronic spatial extent (au): = 573.2523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1179 Y= -0.1385 Z= 0.0040 Tot= 0.1819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3712 YY= -42.5390 ZZ= -36.2804 XY= 5.8231 XZ= -1.2707 YZ= 1.7937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0257 YY= -3.1421 ZZ= 3.1164 XY= 5.8231 XZ= -1.2707 YZ= 1.7937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1287 YYY= -0.1112 ZZZ= 0.0330 XYY= -0.1878 XXY= -0.2461 XXZ= -0.0417 XZZ= 0.0517 YZZ= -0.0352 YYZ= 0.1344 XYZ= -0.0455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.2510 YYYY= -346.7513 ZZZZ= -91.3748 XXXY= 25.5117 XXXZ= -9.3758 YYYX= 24.4131 YYYZ= 10.3480 ZZZX= -2.5293 ZZZY= 3.7462 XXYY= -120.7783 XXZZ= -75.0781 YYZZ= -70.1461 XXYZ= 2.2614 YYXZ= -1.2234 ZZXY= 2.8304 N-N= 2.306009770224D+02 E-N=-9.993753800233D+02 KE= 2.311468386007D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.051 6.649 68.918 1.902 -1.184 49.243 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 0.018064859 0.014294311 0.043213197 2 6 0.015287244 -0.003347175 -0.069341210 3 1 -0.000330248 -0.000015058 0.000699739 4 1 0.000229597 -0.000364226 -0.009259285 5 1 -0.001170102 0.001800008 -0.014112371 6 6 -0.021132440 0.008973935 0.027889909 7 1 -0.000451006 -0.000582811 -0.009373809 8 1 0.000214880 0.002879895 -0.014847064 9 6 -0.027265237 -0.014792193 -0.034367185 10 6 0.006207636 0.007063869 0.069053900 11 1 0.000119737 -0.000087319 -0.000812367 12 1 -0.000453603 0.000203587 0.005249868 13 1 0.000598683 -0.002267661 0.013328623 14 6 0.010882009 -0.011478475 -0.036674875 15 1 0.000039527 0.000479114 0.015041685 16 1 -0.000841534 -0.002759800 0.014311245 ------------------------------------------------------------------- Cartesian Forces: Max 0.069341210 RMS 0.019690442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024996783 RMS 0.008612301 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06391 0.00855 0.00934 0.01549 0.01613 Eigenvalues --- 0.01664 0.02541 0.03349 0.03520 0.03925 Eigenvalues --- 0.04071 0.04140 0.05585 0.05921 0.06030 Eigenvalues --- 0.06199 0.06251 0.06489 0.06910 0.07145 Eigenvalues --- 0.07338 0.07781 0.11148 0.13081 0.14740 Eigenvalues --- 0.14869 0.15508 0.17593 0.34062 0.38987 Eigenvalues --- 0.39002 0.39636 0.39743 0.39833 0.39877 Eigenvalues --- 0.40308 0.40349 0.40492 0.40519 0.45494 Eigenvalues --- 0.48467 0.53651 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D41 D16 1 -0.55688 0.52954 0.18816 0.16247 0.15613 R14 R1 R6 D19 D1 1 0.14765 0.14240 -0.14142 0.13993 0.13668 RFO step: Lambda0=6.503287606D-04 Lambda=-4.24643055D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07013160 RMS(Int)= 0.00544443 Iteration 2 RMS(Cart)= 0.00403038 RMS(Int)= 0.00289161 Iteration 3 RMS(Cart)= 0.00002001 RMS(Int)= 0.00289155 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00289155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.00993 0.00000 -0.02788 -0.02851 2.59547 R2 2.02621 -0.00031 0.00000 0.00054 0.00054 2.02675 R3 2.02953 -0.00237 0.00000 -0.00577 -0.00577 2.02376 R4 4.15740 0.02091 0.00000 0.06005 0.06027 4.21767 R5 2.03267 0.00003 0.00000 -0.00052 -0.00052 2.03216 R6 2.62398 -0.02500 0.00000 -0.02315 -0.02333 2.60065 R7 2.02621 -0.00047 0.00000 0.00031 0.00031 2.02653 R8 2.02953 -0.00316 0.00000 -0.00588 -0.00588 2.02365 R9 4.28933 0.02298 0.00000 -0.07475 -0.07495 4.21438 R10 2.62398 -0.02128 0.00000 -0.01841 -0.01779 2.60619 R11 2.02621 -0.00038 0.00000 0.00035 0.00035 2.02656 R12 2.02953 -0.00256 0.00000 -0.00606 -0.00606 2.02348 R13 2.03267 0.00009 0.00000 -0.00071 -0.00071 2.03196 R14 2.62398 -0.01495 0.00000 -0.03345 -0.03330 2.59067 R15 2.02621 -0.00036 0.00000 0.00071 0.00071 2.02692 R16 2.02953 -0.00283 0.00000 -0.00549 -0.00549 2.02404 A1 2.11917 -0.00120 0.00000 -0.00473 -0.01108 2.10810 A2 2.11396 0.00142 0.00000 0.00489 -0.00179 2.11217 A3 1.51833 0.01672 0.00000 0.10601 0.10662 1.62494 A4 2.05005 -0.00022 0.00000 -0.00016 -0.00361 2.04643 A5 1.61927 0.00104 0.00000 0.04449 0.04391 1.66317 A6 1.57672 -0.00107 0.00000 0.01647 0.01674 1.59346 A7 2.05682 0.00193 0.00000 0.01036 0.01036 2.06719 A8 2.16954 -0.00454 0.00000 -0.02459 -0.03074 2.13880 A9 2.05682 0.00261 0.00000 0.01422 0.01432 2.07114 A10 2.11917 -0.00326 0.00000 -0.00931 -0.01692 2.10225 A11 2.11396 0.00327 0.00000 0.00635 -0.00043 2.11354 A12 1.64598 -0.00189 0.00000 0.03699 0.03846 1.68444 A13 2.05005 -0.00001 0.00000 0.00296 -0.00665 2.04340 A14 1.55427 0.01367 0.00000 0.10947 0.10938 1.66365 A15 1.50923 0.00083 0.00000 0.05853 0.05757 1.56680 A16 1.51723 0.01598 0.00000 0.12721 0.12916 1.64639 A17 1.66608 -0.00080 0.00000 0.02457 0.02432 1.69040 A18 1.53102 -0.00115 0.00000 0.04318 0.04233 1.57335 A19 2.11917 -0.00357 0.00000 -0.01285 -0.02025 2.09893 A20 2.11396 0.00372 0.00000 0.01088 0.00038 2.11434 A21 2.05005 -0.00016 0.00000 0.00197 -0.00265 2.04739 A22 2.05682 0.00201 0.00000 0.00943 0.00878 2.06561 A23 2.16954 -0.00422 0.00000 -0.02704 -0.03245 2.13709 A24 2.05682 0.00221 0.00000 0.01761 0.01685 2.07367 A25 1.63789 -0.00095 0.00000 0.02151 0.02406 1.66195 A26 1.48946 0.01700 0.00000 0.13015 0.12852 1.61797 A27 1.58259 -0.00047 0.00000 0.01572 0.01538 1.59797 A28 2.11917 -0.00122 0.00000 -0.00125 -0.00711 2.11207 A29 2.11396 0.00146 0.00000 0.00249 -0.00172 2.11224 A30 2.05005 -0.00024 0.00000 -0.00124 -0.00724 2.04281 D1 0.00000 0.01308 0.00000 0.11492 0.11445 0.11445 D2 -3.14159 0.00208 0.00000 -0.00539 -0.00529 3.13630 D3 3.14159 -0.00717 0.00000 -0.08517 -0.08494 3.05665 D4 0.00000 -0.01816 0.00000 -0.20547 -0.20468 -0.20468 D5 -1.59557 0.00161 0.00000 -0.00206 -0.00105 -1.59663 D6 1.54602 -0.00939 0.00000 -0.12236 -0.12080 1.42522 D7 -1.03066 -0.00179 0.00000 -0.01189 -0.00761 -1.03827 D8 3.13636 -0.00111 0.00000 -0.01326 -0.01175 3.12461 D9 1.08563 -0.00041 0.00000 -0.00688 -0.00603 1.07961 D10 3.13477 -0.00097 0.00000 -0.00836 -0.00726 3.12752 D11 1.01861 -0.00029 0.00000 -0.00973 -0.01139 1.00722 D12 -1.03212 0.00040 0.00000 -0.00335 -0.00567 -1.03779 D13 1.08378 -0.00072 0.00000 -0.01058 -0.00741 1.07638 D14 -1.03238 -0.00004 0.00000 -0.01195 -0.01154 -1.04393 D15 -3.08311 0.00066 0.00000 -0.00556 -0.00582 -3.08893 D16 3.14159 0.00334 0.00000 -0.01155 -0.01093 3.13066 D17 0.00000 0.01798 0.00000 0.23005 0.22951 0.22951 D18 -1.54420 0.01795 0.00000 0.13895 0.13873 -1.40547 D19 0.00000 -0.00766 0.00000 -0.13185 -0.13093 -0.13093 D20 -3.14159 0.00698 0.00000 0.10975 0.10951 -3.03208 D21 1.59739 0.00695 0.00000 0.01864 0.01873 1.61612 D22 0.91787 0.00530 0.00000 0.02697 0.02500 0.94287 D23 3.03470 0.00298 0.00000 0.02402 0.02359 3.05829 D24 -1.19994 0.00272 0.00000 0.02988 0.02651 -1.17343 D25 3.03740 0.00304 0.00000 0.02717 0.02653 3.06393 D26 -1.12895 0.00073 0.00000 0.02423 0.02512 -1.10383 D27 0.91959 0.00047 0.00000 0.03008 0.02804 0.94763 D28 -1.19353 0.00192 0.00000 0.01861 0.01947 -1.17406 D29 0.92330 -0.00039 0.00000 0.01566 0.01806 0.94136 D30 2.97184 -0.00065 0.00000 0.02152 0.02098 2.99282 D31 1.64977 -0.00156 0.00000 -0.02155 -0.02198 1.62778 D32 -1.49183 0.00938 0.00000 0.10627 0.10479 -1.38703 D33 0.00000 -0.01036 0.00000 -0.12782 -0.12677 -0.12677 D34 -3.14159 0.00057 0.00000 -0.00001 0.00001 -3.14158 D35 3.14159 0.00646 0.00000 0.10555 0.10576 -3.03583 D36 0.00000 0.01740 0.00000 0.23337 0.23254 0.23254 D37 1.62520 -0.01904 0.00000 -0.17895 -0.17772 1.44748 D38 3.14159 0.00027 0.00000 -0.01335 -0.01289 3.12871 D39 0.00000 -0.01805 0.00000 -0.21072 -0.21023 -0.21023 D40 -1.51639 -0.00810 0.00000 -0.05114 -0.05038 -1.56677 D41 0.00000 0.01121 0.00000 0.11447 0.11445 0.11445 D42 -3.14159 -0.00711 0.00000 -0.08290 -0.08289 3.05870 Item Value Threshold Converged? Maximum Force 0.024997 0.000450 NO RMS Force 0.008612 0.000300 NO Maximum Displacement 0.259392 0.001800 NO RMS Displacement 0.071152 0.001200 NO Predicted change in Energy=-3.039941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051085 1.982662 0.020205 2 6 0 0.004569 2.852020 -0.107123 3 1 0 -0.203515 3.905558 -0.163539 4 1 0 -2.062386 2.334283 -0.042325 5 1 0 -0.898423 0.922817 0.002484 6 6 0 1.315625 2.441375 -0.026889 7 1 0 2.114354 3.147761 -0.141236 8 1 0 1.573514 1.402883 -0.069208 9 6 0 1.421788 2.367822 2.199524 10 6 0 0.324985 1.541801 2.328862 11 1 0 0.488324 0.480168 2.378462 12 1 0 2.413115 1.964376 2.267099 13 1 0 1.320962 3.432984 2.242261 14 6 0 -0.961316 2.009418 2.250132 15 1 0 -1.797741 1.344322 2.342411 16 1 0 -1.169303 3.059813 2.275025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373463 0.000000 3 H 2.109423 1.075371 0.000000 4 H 1.072510 2.131796 2.437006 0.000000 5 H 1.070930 2.132893 3.067117 1.830042 0.000000 6 C 2.411214 1.376203 2.114306 3.379743 2.684938 7 H 3.376910 2.130685 2.438702 4.256370 3.748047 8 H 2.689360 2.136123 3.070848 3.753397 2.519142 9 C 3.318566 2.750196 3.254275 4.143245 3.506908 10 C 2.723569 2.784487 3.475446 3.456891 2.700353 11 H 3.191965 3.469558 4.321308 3.975433 2.786445 12 H 4.129110 3.496560 4.064842 5.049790 4.144829 13 H 3.559153 2.754998 2.887079 4.227708 4.030286 14 C 2.231894 2.683200 3.161553 2.563835 2.497314 15 H 2.521431 3.394362 3.921897 2.595579 2.541987 16 H 2.501688 2.663791 2.755835 2.587296 3.131225 6 7 8 9 10 6 C 0.000000 7 H 1.072392 0.000000 8 H 1.070870 1.828194 0.000000 9 C 2.230155 2.562638 2.470075 0.000000 10 C 2.709274 3.447076 2.707187 1.379135 0.000000 11 H 3.211926 4.013590 2.831983 2.113435 1.075269 12 H 2.587352 2.699951 2.545296 1.072411 2.131354 13 H 2.476360 2.528217 3.086742 1.070777 2.139169 14 C 3.248980 4.058844 3.488923 2.410435 1.370925 15 H 4.063269 4.972463 4.145443 3.381321 2.131935 16 H 3.443275 4.077801 3.970376 2.682966 2.130764 11 12 13 14 15 11 H 0.000000 12 H 2.433124 0.000000 13 H 3.070986 1.830362 0.000000 14 C 2.111050 3.374774 2.689869 0.000000 15 H 2.444208 4.256929 3.754843 1.072602 0.000000 16 H 3.068060 3.746167 2.518283 1.071078 1.828219 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 -1.299730 -0.984674 -0.287932 2 6 0 -1.329264 0.237033 0.338935 3 1 0 -1.656600 0.279747 1.362385 4 1 0 -1.693276 -1.858427 0.193684 5 1 0 -1.055303 -1.065808 -1.327434 6 6 0 -0.829308 1.379770 -0.242553 7 1 0 -0.878810 2.318529 0.273495 8 1 0 -0.585392 1.408752 -1.284871 9 6 0 1.313424 0.991869 0.238932 10 6 0 1.325167 -0.260048 -0.339498 11 1 0 1.636220 -0.345702 -1.365224 12 1 0 1.717416 1.834258 -0.287599 13 1 0 1.104858 1.118227 1.281571 14 6 0 0.821099 -1.367140 0.292719 15 1 0 0.831419 -2.328148 -0.183549 16 1 0 0.571136 -1.342292 1.333924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447991 3.8095608 2.4087184 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 229.6941289166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948452 0.002200 0.009298 -0.316777 Ang= 36.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. 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) = -231.603603743 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002133895 0.008515968 0.027025434 2 6 0.000964186 -0.002600763 -0.033675981 3 1 0.000237031 0.000067310 0.000445829 4 1 -0.000525356 -0.001631403 -0.004461579 5 1 -0.001228097 -0.000001789 -0.007778445 6 6 0.000164287 0.005463023 0.026152666 7 1 0.001155994 -0.001423185 -0.004362693 8 1 0.000334749 0.000518676 -0.008797045 9 6 -0.004999246 -0.007086601 -0.027810759 10 6 0.003887046 0.003724722 0.033077068 11 1 -0.000314248 -0.000110131 -0.000349838 12 1 0.000975416 0.002054796 0.003296672 13 1 0.000885286 -0.000214856 0.008502811 14 6 -0.002367215 -0.008032617 -0.025459867 15 1 -0.000526331 0.001277980 0.006482345 16 1 -0.000777397 -0.000521129 0.007713382 ------------------------------------------------------------------- Cartesian Forces: Max 0.033675981 RMS 0.010927879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009587807 RMS 0.003142170 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.06382 0.00885 0.01282 0.01549 0.01619 Eigenvalues --- 0.01773 0.02532 0.03334 0.03513 0.03897 Eigenvalues --- 0.04052 0.04122 0.05558 0.05900 0.06021 Eigenvalues --- 0.06185 0.06231 0.06465 0.06872 0.07113 Eigenvalues --- 0.07275 0.07723 0.10711 0.13019 0.14605 Eigenvalues --- 0.14682 0.15317 0.17444 0.33994 0.38983 Eigenvalues --- 0.39002 0.39636 0.39743 0.39832 0.39876 Eigenvalues --- 0.40308 0.40348 0.40492 0.40519 0.45425 Eigenvalues --- 0.48464 0.53779 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D41 D16 1 0.56454 -0.52877 -0.18523 -0.15916 -0.15140 R1 R14 R10 R6 D19 1 -0.14632 -0.14487 0.14066 0.14018 -0.13511 RFO step: Lambda0=3.344579434D-07 Lambda=-1.74588080D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.03645305 RMS(Int)= 0.00345391 Iteration 2 RMS(Cart)= 0.00263538 RMS(Int)= 0.00235594 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00235593 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00235593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59547 0.00150 0.00000 0.01039 0.01055 2.60602 R2 2.02675 0.00022 0.00000 0.00129 0.00129 2.02804 R3 2.02376 -0.00004 0.00000 0.00054 0.00054 2.02430 R4 4.21767 0.00366 0.00000 -0.12832 -0.12845 4.08922 R5 2.03216 0.00000 0.00000 -0.00078 -0.00078 2.03138 R6 2.60065 0.00067 0.00000 0.00988 0.00981 2.61046 R7 2.02653 0.00039 0.00000 0.00196 0.00196 2.02849 R8 2.02365 -0.00007 0.00000 0.00095 0.00095 2.02460 R9 4.21438 0.00171 0.00000 -0.15547 -0.15535 4.05903 R10 2.60619 -0.00037 0.00000 0.00521 0.00507 2.61125 R11 2.02656 0.00034 0.00000 0.00178 0.00178 2.02834 R12 2.02348 0.00004 0.00000 0.00093 0.00093 2.02441 R13 2.03196 0.00004 0.00000 -0.00048 -0.00048 2.03148 R14 2.59067 0.00204 0.00000 0.01391 0.01399 2.60467 R15 2.02692 0.00018 0.00000 0.00129 0.00129 2.02822 R16 2.02404 -0.00018 0.00000 0.00038 0.00038 2.02442 A1 2.10810 0.00011 0.00000 -0.00509 -0.01102 2.09708 A2 2.11217 -0.00083 0.00000 -0.01664 -0.02303 2.08914 A3 1.62494 0.00565 0.00000 0.08297 0.08394 1.70888 A4 2.04643 -0.00087 0.00000 -0.01128 -0.01559 2.03084 A5 1.66317 0.00181 0.00000 0.05130 0.05058 1.71376 A6 1.59346 0.00059 0.00000 0.03423 0.03494 1.62840 A7 2.06719 0.00026 0.00000 0.00591 0.00574 2.07292 A8 2.13880 -0.00083 0.00000 -0.02314 -0.02841 2.11039 A9 2.07114 0.00002 0.00000 0.00567 0.00545 2.07659 A10 2.10225 -0.00058 0.00000 -0.00708 -0.01128 2.09097 A11 2.11354 -0.00016 0.00000 -0.01700 -0.02290 2.09064 A12 1.68444 0.00104 0.00000 0.04713 0.04849 1.73293 A13 2.04340 -0.00096 0.00000 -0.01445 -0.01985 2.02355 A14 1.66365 0.00463 0.00000 0.06115 0.06029 1.72394 A15 1.56680 0.00168 0.00000 0.05596 0.05638 1.62318 A16 1.64639 0.00587 0.00000 0.08165 0.08247 1.72886 A17 1.69040 0.00080 0.00000 0.03237 0.03152 1.72192 A18 1.57335 0.00117 0.00000 0.04985 0.05082 1.62417 A19 2.09893 -0.00059 0.00000 -0.00570 -0.01002 2.08890 A20 2.11434 -0.00027 0.00000 -0.01684 -0.02415 2.09019 A21 2.04739 -0.00095 0.00000 -0.01501 -0.01908 2.02832 A22 2.06561 0.00025 0.00000 0.00671 0.00669 2.07229 A23 2.13709 -0.00058 0.00000 -0.02050 -0.02567 2.11143 A24 2.07367 -0.00023 0.00000 0.00224 0.00240 2.07607 A25 1.66195 0.00100 0.00000 0.04670 0.04798 1.70993 A26 1.61797 0.00638 0.00000 0.09793 0.09734 1.71531 A27 1.59797 0.00056 0.00000 0.03287 0.03304 1.63100 A28 2.11207 0.00002 0.00000 -0.00802 -0.01470 2.09737 A29 2.11224 -0.00067 0.00000 -0.01589 -0.02106 2.09118 A30 2.04281 -0.00087 0.00000 -0.01010 -0.01632 2.02649 D1 0.11445 0.00583 0.00000 0.11080 0.10994 0.22439 D2 3.13630 0.00044 0.00000 -0.00250 -0.00281 3.13349 D3 3.05665 -0.00379 0.00000 -0.08798 -0.08705 2.96961 D4 -0.20468 -0.00918 0.00000 -0.20129 -0.19979 -0.40448 D5 -1.59663 0.00024 0.00000 0.00082 0.00055 -1.59608 D6 1.42522 -0.00514 0.00000 -0.11248 -0.11220 1.31302 D7 -1.03827 0.00116 0.00000 0.01004 0.01314 -1.02513 D8 3.12461 0.00016 0.00000 -0.00038 0.00026 3.12488 D9 1.07961 0.00065 0.00000 0.00218 0.00289 1.08250 D10 3.12752 0.00004 0.00000 -0.00268 -0.00167 3.12585 D11 1.00722 -0.00096 0.00000 -0.01311 -0.01454 0.99267 D12 -1.03779 -0.00048 0.00000 -0.01055 -0.01192 -1.04971 D13 1.07638 0.00071 0.00000 0.00090 0.00337 1.07975 D14 -1.04393 -0.00029 0.00000 -0.00952 -0.00950 -1.05343 D15 -3.08893 0.00019 0.00000 -0.00696 -0.00688 -3.09581 D16 3.13066 0.00102 0.00000 0.01872 0.01889 -3.13363 D17 0.22951 0.00959 0.00000 0.21061 0.20911 0.43862 D18 -1.40547 0.00700 0.00000 0.11847 0.11792 -1.28755 D19 -0.13093 -0.00436 0.00000 -0.09482 -0.09407 -0.22501 D20 -3.03208 0.00421 0.00000 0.09708 0.09614 -2.93594 D21 1.61612 0.00161 0.00000 0.00493 0.00496 1.62108 D22 0.94287 0.00039 0.00000 0.01347 0.01167 0.95454 D23 3.05829 0.00101 0.00000 0.02810 0.02746 3.08575 D24 -1.17343 0.00026 0.00000 0.02189 0.01983 -1.15360 D25 3.06393 0.00086 0.00000 0.02637 0.02573 3.08966 D26 -1.10383 0.00148 0.00000 0.04100 0.04153 -1.06231 D27 0.94763 0.00073 0.00000 0.03479 0.03390 0.98152 D28 -1.17406 0.00027 0.00000 0.02023 0.01958 -1.15448 D29 0.94136 0.00089 0.00000 0.03486 0.03537 0.97673 D30 2.99282 0.00014 0.00000 0.02866 0.02774 3.02057 D31 1.62778 -0.00069 0.00000 -0.00743 -0.00748 1.62030 D32 -1.38703 0.00456 0.00000 0.09931 0.09886 -1.28817 D33 -0.12677 -0.00509 0.00000 -0.09392 -0.09333 -0.22009 D34 -3.14158 0.00016 0.00000 0.01282 0.01302 -3.12857 D35 -3.03583 0.00423 0.00000 0.09898 0.09771 -2.93812 D36 0.23254 0.00948 0.00000 0.20572 0.20405 0.43659 D37 1.44748 -0.00785 0.00000 -0.13143 -0.13105 1.31643 D38 3.12871 0.00028 0.00000 0.01133 0.01080 3.13951 D39 -0.21023 -0.00902 0.00000 -0.19635 -0.19499 -0.40522 D40 -1.56677 -0.00262 0.00000 -0.02452 -0.02478 -1.59155 D41 0.11445 0.00551 0.00000 0.11825 0.11708 0.23153 D42 3.05870 -0.00379 0.00000 -0.08944 -0.08871 2.96999 Item Value Threshold Converged? Maximum Force 0.009588 0.000450 NO RMS Force 0.003142 0.000300 NO Maximum Displacement 0.128627 0.001800 NO RMS Displacement 0.036937 0.001200 NO Predicted change in Energy=-1.217608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037643 2.006830 0.062107 2 6 0 0.015517 2.870941 -0.152205 3 1 0 -0.186758 3.923817 -0.230136 4 1 0 -2.048066 2.348751 -0.055720 5 1 0 -0.881132 0.949929 -0.015129 6 6 0 1.321940 2.450177 0.004210 7 1 0 2.127894 3.139875 -0.160123 8 1 0 1.563551 1.412215 -0.105796 9 6 0 1.402001 2.357622 2.148667 10 6 0 0.321463 1.525489 2.370953 11 1 0 0.491498 0.466701 2.446528 12 1 0 2.398889 1.974725 2.256782 13 1 0 1.287913 3.417387 2.255907 14 6 0 -0.969737 1.985108 2.224853 15 1 0 -1.799506 1.326991 2.398947 16 1 0 -1.174356 3.033504 2.306303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379045 0.000000 3 H 2.117604 1.074958 0.000000 4 H 1.073195 2.130814 2.444529 0.000000 5 H 1.071215 2.124396 3.061436 1.822110 0.000000 6 C 2.401571 1.381394 2.121957 3.372065 2.665454 7 H 3.369541 2.129443 2.444807 4.251520 3.724396 8 H 2.673569 2.127545 3.063851 3.731405 2.489659 9 C 3.229343 2.734931 3.261262 4.094187 3.446202 10 C 2.722064 2.875790 3.574343 3.490153 2.733293 11 H 3.224242 3.572162 4.424501 4.031469 2.859611 12 H 4.077669 3.505265 4.082804 5.026228 4.119505 13 H 3.494373 2.777876 2.934542 4.196947 3.993834 14 C 2.163921 2.721365 3.224689 2.548733 2.469203 15 H 2.550184 3.490911 4.031939 2.670424 2.610239 16 H 2.471673 2.736144 2.863832 2.609868 3.133100 6 7 8 9 10 6 C 0.000000 7 H 1.073429 0.000000 8 H 1.071375 1.818308 0.000000 9 C 2.147946 2.543493 2.449999 0.000000 10 C 2.730838 3.503681 2.773066 1.381817 0.000000 11 H 3.254033 4.076552 2.925346 2.119744 1.075014 12 H 2.541644 2.696747 2.568264 1.073352 2.128508 13 H 2.450875 2.572894 3.110358 1.071269 2.127566 14 C 3.224799 4.076385 3.489653 2.402022 1.378330 15 H 4.091422 5.025919 4.194180 3.372608 2.130421 16 H 3.445490 4.123037 3.992861 2.668198 2.125033 11 12 13 14 15 11 H 0.000000 12 H 2.438909 0.000000 13 H 3.062214 1.820863 0.000000 14 C 2.118940 3.368793 2.673831 0.000000 15 H 2.447664 4.250446 3.731269 1.073286 0.000000 16 H 3.063203 3.727137 2.492524 1.071279 1.819775 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 -1.054170 -1.190134 -0.283128 2 6 0 -1.403900 0.002857 0.313718 3 1 0 -1.775394 -0.012593 1.322325 4 1 0 -1.340835 -2.121873 0.165685 5 1 0 -0.834379 -1.214823 -1.331262 6 6 0 -1.035021 1.211061 -0.245226 7 1 0 -1.310534 2.128917 0.238388 8 1 0 -0.844794 1.274587 -1.297662 9 6 0 1.055877 1.196505 0.246310 10 6 0 1.402522 -0.018232 -0.313750 11 1 0 1.770693 -0.035453 -1.323605 12 1 0 1.343010 2.108231 -0.241947 13 1 0 0.867608 1.262367 1.298847 14 6 0 1.034455 -1.205148 0.282531 15 1 0 1.308997 -2.141377 -0.164735 16 1 0 0.817047 -1.229434 1.331235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921373 3.8186968 2.4107986 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 229.8948782167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995759 -0.000801 0.009275 -0.091528 Ang= -10.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.615282544 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763284 0.005870457 0.012863406 2 6 -0.001277004 -0.004634483 -0.011788423 3 1 0.000224676 0.000219995 0.000438473 4 1 -0.000883190 -0.001402292 -0.001482394 5 1 -0.001790849 -0.000496066 -0.003371797 6 6 0.000755105 0.003107233 0.015159689 7 1 0.001309229 -0.000935694 -0.001350217 8 1 0.000947684 0.000011699 -0.003772116 9 6 -0.000088983 -0.003230953 -0.015843059 10 6 -0.000817020 0.004170214 0.012055371 11 1 -0.000265794 -0.000193095 -0.000358724 12 1 0.001121172 0.001718607 0.001495302 13 1 0.001432332 0.000387443 0.003776735 14 6 0.000901216 -0.005377831 -0.012375232 15 1 -0.001091665 0.000788246 0.001259639 16 1 -0.001240193 -0.000003479 0.003293347 ------------------------------------------------------------------- Cartesian Forces: Max 0.015843059 RMS 0.005181856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004204076 RMS 0.001373001 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06326 0.00883 0.01431 0.01546 0.01632 Eigenvalues --- 0.01712 0.02504 0.03299 0.03475 0.03826 Eigenvalues --- 0.03985 0.04098 0.05482 0.05835 0.06011 Eigenvalues --- 0.06156 0.06196 0.06415 0.06789 0.07043 Eigenvalues --- 0.07189 0.07628 0.10629 0.12891 0.14288 Eigenvalues --- 0.14435 0.15349 0.17085 0.33879 0.38971 Eigenvalues --- 0.39001 0.39635 0.39742 0.39830 0.39874 Eigenvalues --- 0.40308 0.40347 0.40494 0.40526 0.45310 Eigenvalues --- 0.48444 0.53848 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D41 R1 1 -0.55948 0.54152 0.18048 0.14864 0.14803 D16 R14 R10 R6 D19 1 0.14724 0.14358 -0.14316 -0.13968 0.13540 RFO step: Lambda0=6.494784539D-05 Lambda=-5.83851004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02478423 RMS(Int)= 0.00150988 Iteration 2 RMS(Cart)= 0.00114412 RMS(Int)= 0.00117613 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00117613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60602 0.00066 0.00000 0.01218 0.01231 2.61833 R2 2.02804 0.00055 0.00000 0.00292 0.00292 2.03096 R3 2.02430 0.00047 0.00000 0.00332 0.00332 2.02763 R4 4.08922 -0.00246 0.00000 -0.19233 -0.19249 3.89673 R5 2.03138 0.00014 0.00000 0.00084 0.00084 2.03222 R6 2.61046 0.00276 0.00000 0.00704 0.00696 2.61741 R7 2.02849 0.00059 0.00000 0.00324 0.00324 2.03173 R8 2.02460 0.00059 0.00000 0.00352 0.00352 2.02812 R9 4.05903 -0.00420 0.00000 -0.15721 -0.15706 3.90197 R10 2.61125 0.00257 0.00000 0.00536 0.00524 2.61649 R11 2.02834 0.00058 0.00000 0.00329 0.00329 2.03163 R12 2.02441 0.00061 0.00000 0.00364 0.00364 2.02804 R13 2.03148 0.00012 0.00000 0.00079 0.00079 2.03227 R14 2.60467 0.00098 0.00000 0.01400 0.01408 2.61875 R15 2.02822 0.00056 0.00000 0.00284 0.00284 2.03106 R16 2.02442 0.00048 0.00000 0.00331 0.00331 2.02774 A1 2.09708 0.00077 0.00000 -0.00660 -0.00986 2.08722 A2 2.08914 -0.00068 0.00000 -0.01492 -0.01874 2.07040 A3 1.70888 0.00100 0.00000 0.05794 0.05789 1.76677 A4 2.03084 -0.00118 0.00000 -0.03024 -0.03298 1.99786 A5 1.71376 0.00102 0.00000 0.03770 0.03755 1.75130 A6 1.62840 0.00076 0.00000 0.03758 0.03784 1.66624 A7 2.07292 -0.00035 0.00000 -0.00373 -0.00397 2.06896 A8 2.11039 0.00088 0.00000 -0.00700 -0.01002 2.10037 A9 2.07659 -0.00092 0.00000 -0.00731 -0.00764 2.06895 A10 2.09097 0.00053 0.00000 -0.00445 -0.00543 2.08554 A11 2.09064 -0.00074 0.00000 -0.01118 -0.01380 2.07684 A12 1.73293 0.00074 0.00000 0.03198 0.03211 1.76504 A13 2.02355 -0.00098 0.00000 -0.02580 -0.02748 1.99606 A14 1.72394 0.00066 0.00000 0.02407 0.02370 1.74764 A15 1.62318 0.00140 0.00000 0.04264 0.04296 1.66614 A16 1.72886 0.00101 0.00000 0.04330 0.04325 1.77211 A17 1.72192 0.00062 0.00000 0.02445 0.02401 1.74593 A18 1.62417 0.00135 0.00000 0.03820 0.03853 1.66269 A19 2.08890 0.00062 0.00000 -0.00262 -0.00405 2.08485 A20 2.09019 -0.00068 0.00000 -0.01069 -0.01366 2.07653 A21 2.02832 -0.00120 0.00000 -0.03076 -0.03246 1.99586 A22 2.07229 -0.00032 0.00000 -0.00287 -0.00309 2.06920 A23 2.11143 0.00067 0.00000 -0.00715 -0.01012 2.10130 A24 2.07607 -0.00075 0.00000 -0.00715 -0.00719 2.06889 A25 1.70993 0.00097 0.00000 0.04734 0.04735 1.75728 A26 1.71531 0.00099 0.00000 0.04946 0.04937 1.76468 A27 1.63100 0.00058 0.00000 0.03590 0.03623 1.66724 A28 2.09737 0.00078 0.00000 -0.00826 -0.01156 2.08581 A29 2.09118 -0.00086 0.00000 -0.01686 -0.02021 2.07097 A30 2.02649 -0.00094 0.00000 -0.02705 -0.03011 1.99637 D1 0.22439 0.00187 0.00000 0.08531 0.08456 0.30895 D2 3.13349 -0.00017 0.00000 -0.00432 -0.00491 3.12858 D3 2.96961 -0.00153 0.00000 -0.06983 -0.06900 2.90060 D4 -0.40448 -0.00357 0.00000 -0.15946 -0.15848 -0.56295 D5 -1.59608 -0.00020 0.00000 0.00549 0.00512 -1.59096 D6 1.31302 -0.00224 0.00000 -0.08414 -0.08435 1.22867 D7 -1.02513 0.00167 0.00000 0.03628 0.03735 -0.98778 D8 3.12488 0.00035 0.00000 0.01985 0.01993 -3.13837 D9 1.08250 0.00106 0.00000 0.03346 0.03404 1.11653 D10 3.12585 0.00036 0.00000 0.01864 0.01884 -3.13849 D11 0.99267 -0.00096 0.00000 0.00221 0.00143 0.99410 D12 -1.04971 -0.00026 0.00000 0.01582 0.01553 -1.03418 D13 1.07975 0.00128 0.00000 0.03705 0.03806 1.11781 D14 -1.05343 -0.00004 0.00000 0.02061 0.02065 -1.03278 D15 -3.09581 0.00066 0.00000 0.03423 0.03475 -3.06106 D16 -3.13363 0.00019 0.00000 0.03071 0.03066 -3.10297 D17 0.43862 0.00354 0.00000 0.14542 0.14459 0.58321 D18 -1.28755 0.00163 0.00000 0.07861 0.07821 -1.20934 D19 -0.22501 -0.00178 0.00000 -0.05863 -0.05833 -0.28333 D20 -2.93594 0.00157 0.00000 0.05608 0.05560 -2.88034 D21 1.62108 -0.00034 0.00000 -0.01074 -0.01078 1.61029 D22 0.95454 -0.00098 0.00000 0.00157 0.00072 0.95526 D23 3.08575 0.00014 0.00000 0.01786 0.01759 3.10335 D24 -1.15360 -0.00074 0.00000 -0.00258 -0.00334 -1.15693 D25 3.08966 -0.00001 0.00000 0.01304 0.01261 3.10227 D26 -1.06231 0.00110 0.00000 0.02934 0.02948 -1.03283 D27 0.98152 0.00023 0.00000 0.00889 0.00855 0.99008 D28 -1.15448 -0.00064 0.00000 -0.00150 -0.00215 -1.15663 D29 0.97673 0.00047 0.00000 0.01480 0.01472 0.99145 D30 3.02057 -0.00040 0.00000 -0.00565 -0.00621 3.01436 D31 1.62030 -0.00043 0.00000 -0.01201 -0.01210 1.60820 D32 -1.28817 0.00163 0.00000 0.07311 0.07288 -1.21529 D33 -0.22009 -0.00202 0.00000 -0.06790 -0.06767 -0.28776 D34 -3.12857 0.00003 0.00000 0.01722 0.01731 -3.11126 D35 -2.93812 0.00161 0.00000 0.05647 0.05583 -2.88229 D36 0.43659 0.00366 0.00000 0.14159 0.14080 0.57740 D37 1.31643 -0.00241 0.00000 -0.09064 -0.09073 1.22570 D38 3.13951 -0.00038 0.00000 -0.00391 -0.00450 3.13501 D39 -0.40522 -0.00348 0.00000 -0.15742 -0.15635 -0.56157 D40 -1.59155 -0.00041 0.00000 -0.00590 -0.00630 -1.59785 D41 0.23153 0.00162 0.00000 0.08083 0.07993 0.31146 D42 2.96999 -0.00148 0.00000 -0.07268 -0.07192 2.89807 Item Value Threshold Converged? Maximum Force 0.004204 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.101469 0.001800 NO RMS Displacement 0.024724 0.001200 NO Predicted change in Energy=-3.625549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038598 2.022050 0.115802 2 6 0 0.022753 2.867392 -0.164742 3 1 0 -0.169071 3.922094 -0.250169 4 1 0 -2.045401 2.365459 -0.037436 5 1 0 -0.903982 0.966024 -0.018218 6 6 0 1.326057 2.446360 0.041578 7 1 0 2.137839 3.125693 -0.146718 8 1 0 1.569232 1.412401 -0.112149 9 6 0 1.395362 2.360141 2.103448 10 6 0 0.323001 1.529769 2.382032 11 1 0 0.500491 0.472696 2.469471 12 1 0 2.396893 1.994718 2.242099 13 1 0 1.285852 3.417630 2.249976 14 6 0 -0.975351 1.968293 2.176190 15 1 0 -1.796964 1.309676 2.391481 16 1 0 -1.194644 3.009664 2.313500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385559 0.000000 3 H 2.121362 1.075403 0.000000 4 H 1.074739 2.131995 2.447239 0.000000 5 H 1.072975 2.120261 3.054873 1.805997 0.000000 6 C 2.403568 1.385076 2.120922 3.373354 2.677321 7 H 3.372936 2.130876 2.442701 4.253163 3.732742 8 H 2.687826 2.123996 3.056027 3.738913 2.514929 9 C 3.160571 2.699268 3.229035 4.052439 3.425203 10 C 2.689255 2.892307 3.590799 3.487339 2.753997 11 H 3.210771 3.591918 4.443321 4.043352 2.899054 12 H 4.040357 3.491559 4.063293 5.006766 4.130742 13 H 3.450422 2.780116 2.936326 4.175711 3.993802 14 C 2.062060 2.698991 3.217864 2.490560 2.413517 15 H 2.502262 3.503160 4.056240 2.660082 2.592714 16 H 2.414459 2.764775 2.908046 2.581799 3.114139 6 7 8 9 10 6 C 0.000000 7 H 1.075146 0.000000 8 H 1.073237 1.805513 0.000000 9 C 2.064836 2.490099 2.416052 0.000000 10 C 2.706287 3.497883 2.790664 1.384588 0.000000 11 H 3.235981 4.069858 2.947883 2.120664 1.075430 12 H 2.488566 2.655684 2.562537 1.075091 2.129974 13 H 2.412883 2.560323 3.111411 1.073195 2.123332 14 C 3.175153 4.053077 3.467046 2.403980 1.385782 15 H 4.070302 5.022256 4.196426 3.373039 2.131381 16 H 3.439895 4.143861 4.009243 2.678458 2.120857 11 12 13 14 15 11 H 0.000000 12 H 2.442251 0.000000 13 H 3.055749 1.805313 0.000000 14 C 2.121540 3.372992 2.686831 0.000000 15 H 2.446409 4.252063 3.737278 1.074790 0.000000 16 H 3.055162 3.732875 2.514623 1.073032 1.805223 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 -0.936025 -1.243517 -0.267119 2 6 0 -1.416145 -0.068446 0.288278 3 1 0 -1.806232 -0.095445 1.290074 4 1 0 -1.210789 -2.187109 0.167857 5 1 0 -0.757352 -1.276818 -1.324588 6 6 0 -1.059594 1.156813 -0.250281 7 1 0 -1.411058 2.061096 0.213060 8 1 0 -0.902943 1.233846 -1.309226 9 6 0 0.941400 1.245582 0.251406 10 6 0 1.415025 0.061930 -0.288715 11 1 0 1.807299 0.074435 -1.289972 12 1 0 1.208360 2.180308 -0.207769 13 1 0 0.775018 1.304111 1.310008 14 6 0 1.054057 -1.155713 0.265757 15 1 0 1.425135 -2.066046 -0.168718 16 1 0 0.880260 -1.208274 1.323315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107407 3.9442924 2.4489248 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 231.1372492394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 -0.000538 0.006175 -0.027389 Ang= -3.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618901993 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.001305537 -0.000630424 0.003951303 2 6 0.000344861 -0.000126901 -0.001488102 3 1 -0.000043896 0.000179547 0.000243589 4 1 -0.000477321 0.000044511 0.000100558 5 1 -0.001060245 -0.000602598 -0.000905768 6 6 0.000836874 0.000223126 0.003539312 7 1 0.000233489 -0.000036133 -0.000220622 8 1 0.000468368 -0.000171551 -0.000344761 9 6 0.001642842 0.000224662 -0.003305407 10 6 0.000364758 0.000331343 0.001975274 11 1 -0.000017350 -0.000164280 -0.000216916 12 1 0.000296808 0.000108305 0.000185218 13 1 0.000440807 0.000307320 0.000548460 14 6 -0.000223970 0.000395676 -0.003968078 15 1 -0.000534516 -0.000347445 -0.000934183 16 1 -0.000965972 0.000264843 0.000840123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968078 RMS 0.001241743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002961292 RMS 0.000683234 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06292 0.00868 0.01349 0.01541 0.01617 Eigenvalues --- 0.01793 0.02474 0.03260 0.03441 0.03757 Eigenvalues --- 0.03912 0.04062 0.05410 0.05765 0.05954 Eigenvalues --- 0.06127 0.06160 0.06368 0.06705 0.06983 Eigenvalues --- 0.07127 0.07543 0.10582 0.12747 0.13881 Eigenvalues --- 0.14088 0.15207 0.16722 0.33744 0.38957 Eigenvalues --- 0.38999 0.39635 0.39742 0.39827 0.39872 Eigenvalues --- 0.40308 0.40346 0.40494 0.40525 0.45214 Eigenvalues --- 0.48420 0.53846 Eigenvectors required to have negative eigenvalues: R4 R9 D38 R1 D41 1 -0.56812 0.53832 0.17553 0.15004 0.14542 D16 R14 R10 R6 D19 1 0.14526 0.14445 -0.14395 -0.13927 0.13024 RFO step: Lambda0=5.348192141D-06 Lambda=-7.89341056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01722040 RMS(Int)= 0.00023530 Iteration 2 RMS(Cart)= 0.00021427 RMS(Int)= 0.00010921 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61833 0.00205 0.00000 0.00577 0.00578 2.62410 R2 2.03096 0.00045 0.00000 0.00231 0.00231 2.03327 R3 2.02763 0.00057 0.00000 0.00248 0.00248 2.03010 R4 3.89673 -0.00296 0.00000 -0.07923 -0.07925 3.81747 R5 2.03222 0.00016 0.00000 0.00088 0.00088 2.03309 R6 2.61741 0.00188 0.00000 0.00650 0.00647 2.62388 R7 2.03173 0.00019 0.00000 0.00133 0.00133 2.03306 R8 2.02812 0.00032 0.00000 0.00147 0.00147 2.02959 R9 3.90197 -0.00191 0.00000 -0.07867 -0.07865 3.82333 R10 2.61649 0.00180 0.00000 0.00728 0.00727 2.62377 R11 2.03163 0.00026 0.00000 0.00148 0.00148 2.03311 R12 2.02804 0.00033 0.00000 0.00174 0.00174 2.02979 R13 2.03227 0.00014 0.00000 0.00063 0.00063 2.03290 R14 2.61875 0.00219 0.00000 0.00642 0.00646 2.62521 R15 2.03106 0.00043 0.00000 0.00210 0.00210 2.03316 R16 2.02774 0.00056 0.00000 0.00242 0.00242 2.03016 A1 2.08722 0.00044 0.00000 -0.00736 -0.00747 2.07975 A2 2.07040 -0.00001 0.00000 0.00345 0.00317 2.07357 A3 1.76677 -0.00067 0.00000 0.01138 0.01123 1.77800 A4 1.99786 -0.00049 0.00000 -0.01405 -0.01422 1.98364 A5 1.75130 0.00016 0.00000 0.00647 0.00658 1.75788 A6 1.66624 0.00062 0.00000 0.01622 0.01616 1.68239 A7 2.06896 -0.00025 0.00000 -0.00556 -0.00559 2.06337 A8 2.10037 0.00066 0.00000 0.00406 0.00374 2.10411 A9 2.06895 -0.00045 0.00000 -0.00699 -0.00704 2.06191 A10 2.08554 0.00020 0.00000 -0.00851 -0.00862 2.07692 A11 2.07684 -0.00017 0.00000 -0.00040 -0.00070 2.07614 A12 1.76504 0.00029 0.00000 0.00970 0.00963 1.77467 A13 1.99606 -0.00019 0.00000 -0.00978 -0.01002 1.98604 A14 1.74764 -0.00027 0.00000 0.01075 0.01081 1.75845 A15 1.66614 0.00029 0.00000 0.01555 0.01556 1.68170 A16 1.77211 -0.00072 0.00000 0.00846 0.00839 1.78050 A17 1.74593 0.00041 0.00000 0.00981 0.00982 1.75576 A18 1.66269 0.00044 0.00000 0.01655 0.01660 1.67929 A19 2.08485 0.00036 0.00000 -0.00543 -0.00552 2.07933 A20 2.07653 -0.00012 0.00000 -0.00184 -0.00212 2.07441 A21 1.99586 -0.00030 0.00000 -0.01096 -0.01119 1.98467 A22 2.06920 -0.00020 0.00000 -0.00532 -0.00547 2.06373 A23 2.10130 0.00043 0.00000 0.00110 0.00076 2.10206 A24 2.06889 -0.00031 0.00000 -0.00592 -0.00603 2.06286 A25 1.75728 0.00061 0.00000 0.01934 0.01924 1.77652 A26 1.76468 -0.00122 0.00000 -0.00789 -0.00779 1.75690 A27 1.66724 0.00052 0.00000 0.01562 0.01549 1.68273 A28 2.08581 0.00051 0.00000 -0.00530 -0.00531 2.08050 A29 2.07097 -0.00023 0.00000 0.00193 0.00157 2.07253 A30 1.99637 -0.00026 0.00000 -0.01118 -0.01121 1.98517 D1 0.30895 -0.00010 0.00000 0.01374 0.01367 0.32262 D2 3.12858 -0.00032 0.00000 -0.01709 -0.01718 3.11141 D3 2.90060 -0.00036 0.00000 -0.02599 -0.02595 2.87465 D4 -0.56295 -0.00058 0.00000 -0.05682 -0.05680 -0.61975 D5 -1.59096 -0.00003 0.00000 0.00123 0.00123 -1.58973 D6 1.22867 -0.00025 0.00000 -0.02960 -0.02961 1.19906 D7 -0.98778 0.00057 0.00000 0.02510 0.02501 -0.96277 D8 -3.13837 0.00023 0.00000 0.02668 0.02665 -3.11172 D9 1.11653 0.00062 0.00000 0.03576 0.03584 1.15237 D10 -3.13849 0.00027 0.00000 0.02676 0.02668 -3.11181 D11 0.99410 -0.00007 0.00000 0.02834 0.02832 1.02242 D12 -1.03418 0.00031 0.00000 0.03741 0.03751 -0.99667 D13 1.11781 0.00059 0.00000 0.03598 0.03593 1.15375 D14 -1.03278 0.00025 0.00000 0.03756 0.03758 -0.99520 D15 -3.06106 0.00063 0.00000 0.04663 0.04676 -3.01430 D16 -3.10297 -0.00022 0.00000 -0.00055 -0.00048 -3.10345 D17 0.58321 0.00019 0.00000 0.03988 0.03980 0.62301 D18 -1.20934 -0.00028 0.00000 0.01557 0.01553 -1.19381 D19 -0.28333 -0.00040 0.00000 -0.03112 -0.03104 -0.31438 D20 -2.88034 0.00001 0.00000 0.00931 0.00924 -2.87110 D21 1.61029 -0.00046 0.00000 -0.01500 -0.01503 1.59527 D22 0.95526 -0.00044 0.00000 0.00148 0.00142 0.95668 D23 3.10335 -0.00015 0.00000 0.00207 0.00202 3.10537 D24 -1.15693 -0.00028 0.00000 -0.00340 -0.00345 -1.16039 D25 3.10227 -0.00022 0.00000 -0.00058 -0.00062 3.10165 D26 -1.03283 0.00007 0.00000 0.00001 -0.00001 -1.03285 D27 0.99008 -0.00006 0.00000 -0.00547 -0.00549 0.98459 D28 -1.15663 -0.00041 0.00000 -0.00479 -0.00484 -1.16147 D29 0.99145 -0.00012 0.00000 -0.00420 -0.00423 0.98722 D30 3.01436 -0.00025 0.00000 -0.00968 -0.00971 3.00465 D31 1.60820 0.00001 0.00000 -0.01496 -0.01502 1.59319 D32 -1.21529 0.00037 0.00000 0.02189 0.02183 -1.19347 D33 -0.28776 -0.00015 0.00000 -0.03034 -0.03029 -0.31805 D34 -3.11126 0.00020 0.00000 0.00652 0.00655 -3.10471 D35 -2.88229 0.00006 0.00000 0.00932 0.00924 -2.87305 D36 0.57740 0.00041 0.00000 0.04618 0.04609 0.62348 D37 1.22570 0.00035 0.00000 -0.03084 -0.03087 1.19483 D38 3.13501 -0.00053 0.00000 -0.02966 -0.02970 3.10531 D39 -0.56157 -0.00057 0.00000 -0.06152 -0.06152 -0.62309 D40 -1.59785 0.00068 0.00000 0.00590 0.00585 -1.59200 D41 0.31146 -0.00019 0.00000 0.00708 0.00702 0.31848 D42 2.89807 -0.00023 0.00000 -0.02478 -0.02480 2.87327 Item Value Threshold Converged? Maximum Force 0.002961 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.061735 0.001800 NO RMS Displacement 0.017184 0.001200 NO Predicted change in Energy=-4.095864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044534 2.025698 0.136649 2 6 0 0.026368 2.858460 -0.159881 3 1 0 -0.158669 3.914989 -0.243527 4 1 0 -2.046762 2.384943 -0.018818 5 1 0 -0.936651 0.968273 -0.019247 6 6 0 1.330642 2.437740 0.063261 7 1 0 2.139888 3.116269 -0.142097 8 1 0 1.578951 1.405503 -0.099019 9 6 0 1.398945 2.369450 2.084172 10 6 0 0.326670 1.539117 2.381716 11 1 0 0.509382 0.482394 2.466702 12 1 0 2.400340 2.006665 2.236155 13 1 0 1.294373 3.427063 2.239886 14 6 0 -0.976427 1.963690 2.154668 15 1 0 -1.790948 1.291650 2.360791 16 1 0 -1.218100 2.998159 2.314735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388615 0.000000 3 H 2.121017 1.075867 0.000000 4 H 1.075960 2.131193 2.440580 0.000000 5 H 1.074285 2.126026 3.055928 1.799805 0.000000 6 C 2.411768 1.388499 2.120008 3.378814 2.703102 7 H 3.377512 2.129261 2.435490 4.251832 3.754207 8 H 2.706077 2.127276 3.055770 3.756532 2.554562 9 C 3.143501 2.675607 3.198912 4.036793 3.441319 10 C 2.675311 2.879334 3.573825 3.480110 2.772448 11 H 3.197748 3.574623 4.424291 4.041210 2.916682 12 H 4.034283 3.478834 4.042160 5.000471 4.159399 13 H 3.443532 2.773089 2.918346 4.165445 4.015818 14 C 2.020120 2.676443 3.198068 2.459088 2.391306 15 H 2.458204 3.480131 4.040881 2.631210 2.549309 16 H 2.391624 2.773434 2.916792 2.551114 3.105982 6 7 8 9 10 6 C 0.000000 7 H 1.075849 0.000000 8 H 1.074014 1.800896 0.000000 9 C 2.023218 2.462318 2.393307 0.000000 10 C 2.681551 3.484939 2.782105 1.388437 0.000000 11 H 3.205367 4.049899 2.928999 2.120998 1.075765 12 H 2.459989 2.637260 2.547374 1.075873 2.130703 13 H 2.391186 2.546631 3.104540 1.074117 2.126242 14 C 3.149806 4.039181 3.452627 2.410809 1.389200 15 H 4.041843 5.004513 4.173709 3.378400 2.132131 16 H 3.446635 4.162458 4.023215 2.701362 2.125937 11 12 13 14 15 11 H 0.000000 12 H 2.439728 0.000000 13 H 3.055934 1.800197 0.000000 14 C 2.121139 3.378023 2.702823 0.000000 15 H 2.440825 4.253666 3.754172 1.075904 0.000000 16 H 3.055546 3.752644 2.549917 1.074315 1.800681 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 -0.941218 -1.231735 -0.257932 2 6 0 -1.411025 -0.040007 0.278088 3 1 0 -1.801850 -0.052073 1.280386 4 1 0 -1.241193 -2.162619 0.190575 5 1 0 -0.783143 -1.295522 -1.318607 6 6 0 -1.014084 1.178930 -0.255352 7 1 0 -1.365250 2.087388 0.201637 8 1 0 -0.862511 1.257805 -1.315687 9 6 0 0.942962 1.231641 0.255141 10 6 0 1.412980 0.038947 -0.278078 11 1 0 1.805030 0.048684 -1.279813 12 1 0 1.240574 2.161137 -0.197591 13 1 0 0.784820 1.298725 1.315433 14 6 0 1.011256 -1.178200 0.257689 15 1 0 1.361045 -2.090818 -0.192138 16 1 0 0.857249 -1.250162 1.318470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939820 4.0312179 2.4715134 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 231.7778935641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000231 0.001730 0.009402 Ang= 1.10 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312790 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718643 -0.001105262 0.000328475 2 6 0.000333846 0.000667930 -0.000443539 3 1 -0.000098945 -0.000005589 -0.000078841 4 1 0.000078643 0.000387015 0.000224481 5 1 0.000071231 -0.000028050 -0.000114614 6 6 -0.000067033 -0.000259808 -0.000069710 7 1 0.000094251 0.000116995 0.000266584 8 1 -0.000087106 -0.000177083 -0.000004582 9 6 0.000589749 0.000639197 0.000468284 10 6 0.000144837 -0.000523514 -0.000178819 11 1 0.000065439 -0.000057008 0.000072788 12 1 0.000001319 -0.000271800 -0.000102852 13 1 -0.000068183 0.000093789 0.000089634 14 6 -0.000426814 0.000812248 -0.000492087 15 1 0.000183219 -0.000267763 -0.000035749 16 1 -0.000095810 -0.000021297 0.000070549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105262 RMS 0.000343929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692038 RMS 0.000161162 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.06262 0.00819 0.01339 0.01540 0.01625 Eigenvalues --- 0.01831 0.02472 0.03249 0.03440 0.03732 Eigenvalues --- 0.03904 0.04035 0.05375 0.05748 0.05954 Eigenvalues --- 0.06121 0.06163 0.06356 0.06675 0.06974 Eigenvalues --- 0.07111 0.07526 0.10550 0.12703 0.13717 Eigenvalues --- 0.13933 0.15117 0.16599 0.33706 0.38951 Eigenvalues --- 0.38999 0.39635 0.39741 0.39826 0.39871 Eigenvalues --- 0.40307 0.40346 0.40494 0.40524 0.45185 Eigenvalues --- 0.48411 0.53816 Eigenvectors required to have negative eigenvalues: R4 R9 D38 R1 D41 1 -0.57833 0.53059 0.17154 0.15063 0.14560 R14 D16 R10 R6 D19 1 0.14534 0.14430 -0.14383 -0.13940 0.12508 RFO step: Lambda0=3.007340817D-06 Lambda=-2.37978098D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358635 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62410 0.00069 0.00000 0.00145 0.00146 2.62556 R2 2.03327 0.00002 0.00000 0.00013 0.00013 2.03340 R3 2.03010 0.00005 0.00000 0.00002 0.00002 2.03012 R4 3.81747 -0.00027 0.00000 0.00084 0.00084 3.81832 R5 2.03309 0.00002 0.00000 -0.00011 -0.00011 2.03299 R6 2.62388 0.00033 0.00000 0.00194 0.00194 2.62583 R7 2.03306 0.00009 0.00000 0.00021 0.00021 2.03327 R8 2.02959 0.00015 0.00000 0.00046 0.00046 2.03005 R9 3.82333 0.00016 0.00000 -0.00627 -0.00627 3.81706 R10 2.62377 0.00030 0.00000 0.00146 0.00146 2.62523 R11 2.03311 0.00008 0.00000 0.00023 0.00023 2.03333 R12 2.02979 0.00011 0.00000 0.00034 0.00034 2.03013 R13 2.03290 0.00007 0.00000 0.00025 0.00025 2.03315 R14 2.62521 0.00052 0.00000 -0.00011 -0.00011 2.62510 R15 2.03316 0.00002 0.00000 0.00020 0.00020 2.03336 R16 2.03016 0.00001 0.00000 -0.00010 -0.00010 2.03006 A1 2.07975 -0.00007 0.00000 -0.00216 -0.00216 2.07759 A2 2.07357 -0.00003 0.00000 0.00075 0.00075 2.07432 A3 1.77800 -0.00009 0.00000 0.00051 0.00052 1.77852 A4 1.98364 0.00014 0.00000 0.00241 0.00241 1.98605 A5 1.75788 -0.00005 0.00000 -0.00290 -0.00290 1.75498 A6 1.68239 0.00009 0.00000 0.00076 0.00075 1.68315 A7 2.06337 0.00005 0.00000 -0.00022 -0.00022 2.06315 A8 2.10411 -0.00026 0.00000 -0.00221 -0.00222 2.10189 A9 2.06191 0.00018 0.00000 0.00115 0.00114 2.06305 A10 2.07692 0.00003 0.00000 0.00087 0.00087 2.07779 A11 2.07614 -0.00009 0.00000 -0.00278 -0.00279 2.07335 A12 1.77467 0.00030 0.00000 0.00398 0.00398 1.77865 A13 1.98604 0.00009 0.00000 0.00059 0.00059 1.98663 A14 1.75845 -0.00034 0.00000 -0.00460 -0.00460 1.75385 A15 1.68170 -0.00003 0.00000 0.00281 0.00282 1.68452 A16 1.78050 -0.00036 0.00000 -0.00330 -0.00330 1.77720 A17 1.75576 0.00014 0.00000 -0.00025 -0.00026 1.75550 A18 1.67929 0.00012 0.00000 0.00478 0.00478 1.68407 A19 2.07933 -0.00008 0.00000 -0.00133 -0.00133 2.07800 A20 2.07441 0.00008 0.00000 -0.00035 -0.00034 2.07406 A21 1.98467 0.00007 0.00000 0.00121 0.00120 1.98587 A22 2.06373 -0.00006 0.00000 -0.00074 -0.00074 2.06299 A23 2.10206 0.00013 0.00000 0.00161 0.00160 2.10366 A24 2.06286 -0.00006 0.00000 -0.00068 -0.00068 2.06218 A25 1.77652 0.00009 0.00000 0.00037 0.00037 1.77689 A26 1.75690 -0.00016 0.00000 -0.00130 -0.00131 1.75559 A27 1.68273 0.00015 0.00000 0.00031 0.00031 1.68304 A28 2.08050 -0.00017 0.00000 -0.00410 -0.00410 2.07641 A29 2.07253 0.00006 0.00000 0.00296 0.00296 2.07549 A30 1.98517 0.00007 0.00000 0.00162 0.00162 1.98678 D1 0.32262 -0.00016 0.00000 -0.00542 -0.00542 0.31720 D2 3.11141 -0.00021 0.00000 -0.00925 -0.00925 3.10216 D3 2.87465 -0.00005 0.00000 -0.00281 -0.00281 2.87184 D4 -0.61975 -0.00009 0.00000 -0.00663 -0.00663 -0.62638 D5 -1.58973 -0.00001 0.00000 -0.00132 -0.00132 -1.59105 D6 1.19906 -0.00005 0.00000 -0.00514 -0.00514 1.19392 D7 -0.96277 -0.00010 0.00000 0.00304 0.00304 -0.95974 D8 -3.11172 0.00011 0.00000 0.00782 0.00782 -3.10390 D9 1.15237 0.00004 0.00000 0.00634 0.00634 1.15871 D10 -3.11181 0.00003 0.00000 0.00628 0.00628 -3.10554 D11 1.02242 0.00024 0.00000 0.01106 0.01106 1.03349 D12 -0.99667 0.00017 0.00000 0.00958 0.00958 -0.98709 D13 1.15375 -0.00012 0.00000 0.00420 0.00420 1.15794 D14 -0.99520 0.00009 0.00000 0.00898 0.00898 -0.98622 D15 -3.01430 0.00001 0.00000 0.00750 0.00750 -3.00679 D16 -3.10345 0.00013 0.00000 0.00240 0.00240 -3.10105 D17 0.62301 0.00003 0.00000 0.00465 0.00465 0.62766 D18 -1.19381 -0.00008 0.00000 -0.00020 -0.00020 -1.19401 D19 -0.31438 0.00006 0.00000 -0.00169 -0.00169 -0.31607 D20 -2.87110 -0.00003 0.00000 0.00056 0.00056 -2.87054 D21 1.59527 -0.00015 0.00000 -0.00429 -0.00429 1.59097 D22 0.95668 0.00007 0.00000 0.00308 0.00308 0.95975 D23 3.10537 -0.00009 0.00000 0.00034 0.00035 3.10571 D24 -1.16039 0.00004 0.00000 0.00278 0.00279 -1.15760 D25 3.10165 0.00008 0.00000 0.00375 0.00374 3.10539 D26 -1.03285 -0.00008 0.00000 0.00101 0.00101 -1.03183 D27 0.98459 0.00005 0.00000 0.00345 0.00346 0.98804 D28 -1.16147 0.00009 0.00000 0.00411 0.00411 -1.15736 D29 0.98722 -0.00007 0.00000 0.00138 0.00138 0.98860 D30 3.00465 0.00006 0.00000 0.00382 0.00382 3.00847 D31 1.59319 0.00009 0.00000 -0.00158 -0.00158 1.59161 D32 -1.19347 0.00005 0.00000 -0.00200 -0.00200 -1.19547 D33 -0.31805 0.00020 0.00000 0.00150 0.00149 -0.31656 D34 -3.10471 0.00015 0.00000 0.00107 0.00107 -3.10364 D35 -2.87305 0.00005 0.00000 0.00196 0.00196 -2.87109 D36 0.62348 0.00001 0.00000 0.00154 0.00154 0.62502 D37 1.19483 0.00026 0.00000 0.00045 0.00045 1.19528 D38 3.10531 0.00005 0.00000 -0.00261 -0.00261 3.10270 D39 -0.62309 0.00001 0.00000 -0.00120 -0.00120 -0.62429 D40 -1.59200 0.00022 0.00000 0.00003 0.00003 -1.59196 D41 0.31848 0.00001 0.00000 -0.00302 -0.00302 0.31546 D42 2.87327 -0.00003 0.00000 -0.00161 -0.00161 2.87166 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.011544 0.001800 NO RMS Displacement 0.003585 0.001200 NO Predicted change in Energy=-1.040918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045780 2.026310 0.135656 2 6 0 0.026284 2.858365 -0.162261 3 1 0 -0.158120 3.914883 -0.246719 4 1 0 -2.047068 2.390121 -0.015682 5 1 0 -0.940509 0.968806 -0.021554 6 6 0 1.330042 2.435477 0.066134 7 1 0 2.141825 3.111752 -0.137227 8 1 0 1.574874 1.402231 -0.096605 9 6 0 1.400453 2.372686 2.083830 10 6 0 0.327861 1.541122 2.380398 11 1 0 0.511902 0.484441 2.464739 12 1 0 2.401564 2.008586 2.235387 13 1 0 1.295460 3.430084 2.241960 14 6 0 -0.976063 1.963329 2.154037 15 1 0 -1.786291 1.285541 2.358802 16 1 0 -1.222964 2.996326 2.315250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389385 0.000000 3 H 2.121523 1.075811 0.000000 4 H 1.076029 2.130616 2.438525 0.000000 5 H 1.074296 2.127186 3.056502 1.801289 0.000000 6 C 2.411801 1.389527 2.121590 3.378406 2.704480 7 H 3.378384 2.130809 2.438597 4.252335 3.755846 8 H 2.703932 2.126680 3.056014 3.755122 2.553555 9 C 3.146334 2.677527 3.199840 4.036541 3.447263 10 C 2.676035 2.879443 3.573886 3.478835 2.775910 11 H 3.198181 3.573859 4.423671 4.041340 2.919890 12 H 4.036505 3.480345 4.043118 5.000321 4.164658 13 H 3.447971 2.778120 2.922575 4.165449 4.022554 14 C 2.020567 2.677877 3.200192 2.457008 2.392391 15 H 2.457534 3.480655 4.043899 2.631782 2.545930 16 H 2.392270 2.778077 2.922554 2.545561 3.106649 6 7 8 9 10 6 C 0.000000 7 H 1.075962 0.000000 8 H 1.074255 1.801540 0.000000 9 C 2.019901 2.455391 2.393011 0.000000 10 C 2.675829 3.477899 2.776667 1.389211 0.000000 11 H 3.198313 4.040995 2.921084 2.121340 1.075899 12 H 2.456839 2.629399 2.547405 1.075993 2.130679 13 H 2.392626 2.545231 3.107917 1.074299 2.126873 14 C 3.146488 4.036086 3.447826 2.412536 1.389142 15 H 4.036114 4.999530 4.164141 3.378289 2.129654 16 H 3.448321 4.165305 4.023193 2.706437 2.127656 11 12 13 14 15 11 H 0.000000 12 H 2.438533 0.000000 13 H 3.056207 1.801157 0.000000 14 C 2.120774 3.378909 2.705349 0.000000 15 H 2.436119 4.251606 3.756315 1.076009 0.000000 16 H 3.056415 3.757554 2.556555 1.074260 1.801672 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 -0.976382 -1.206238 -0.256624 2 6 0 -1.413323 -0.000506 0.277870 3 1 0 -1.804516 -0.000530 1.280036 4 1 0 -1.299372 -2.126566 0.197814 5 1 0 -0.822165 -1.277434 -1.317406 6 6 0 -0.977034 1.205563 -0.256766 7 1 0 -1.299592 2.125769 0.198065 8 1 0 -0.824300 1.276120 -1.317765 9 6 0 0.976538 1.206667 0.256612 10 6 0 1.412010 0.000535 -0.277726 11 1 0 1.803109 0.000178 -1.280024 12 1 0 1.299805 2.126764 -0.198009 13 1 0 0.823253 1.278092 1.317518 14 6 0 0.977845 -1.205869 0.256879 15 1 0 1.302290 -2.124841 -0.199214 16 1 0 0.823564 -1.278463 1.317521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910295 4.0336989 2.4718330 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 231.7617801789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.000171 -0.000041 0.013989 Ang= 1.60 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321193 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042129 0.000013907 -0.000292674 2 6 -0.000019943 -0.000073947 0.000394909 3 1 -0.000020189 0.000017664 -0.000024807 4 1 0.000039195 0.000041748 -0.000002827 5 1 -0.000001335 0.000021900 0.000039968 6 6 -0.000021262 0.000021716 -0.000021882 7 1 -0.000028089 0.000021866 -0.000127411 8 1 0.000107419 -0.000006084 0.000107943 9 6 -0.000014536 0.000191679 -0.000144638 10 6 -0.000057312 -0.000177279 0.000145794 11 1 0.000040910 0.000031486 0.000016588 12 1 -0.000046790 -0.000106913 -0.000005023 13 1 0.000000074 0.000000413 -0.000066219 14 6 0.000055512 -0.000021402 0.000003811 15 1 -0.000033803 0.000045375 -0.000042433 16 1 0.000042276 -0.000022128 0.000018900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394909 RMS 0.000096207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172191 RMS 0.000054322 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06429 0.00550 0.01258 0.01539 0.01628 Eigenvalues --- 0.01877 0.02656 0.03230 0.03538 0.03716 Eigenvalues --- 0.03999 0.04136 0.05404 0.05744 0.05969 Eigenvalues --- 0.06119 0.06193 0.06370 0.06672 0.07105 Eigenvalues --- 0.07219 0.07573 0.10536 0.12674 0.13704 Eigenvalues --- 0.13934 0.15120 0.16837 0.33709 0.38952 Eigenvalues --- 0.38999 0.39635 0.39741 0.39827 0.39871 Eigenvalues --- 0.40308 0.40346 0.40493 0.40526 0.45193 Eigenvalues --- 0.48410 0.53823 Eigenvectors required to have negative eigenvalues: R4 R9 D38 R1 D41 1 -0.56836 0.53801 0.17551 0.15011 0.14744 R10 D16 R14 R6 D1 1 -0.14558 0.14458 0.14409 -0.13896 0.13092 RFO step: Lambda0=2.621004357D-07 Lambda=-3.99827287D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164464 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62556 -0.00011 0.00000 -0.00014 -0.00014 2.62542 R2 2.03340 -0.00002 0.00000 -0.00002 -0.00002 2.03338 R3 2.03012 -0.00003 0.00000 -0.00011 -0.00011 2.03001 R4 3.81832 0.00003 0.00000 -0.00232 -0.00232 3.81600 R5 2.03299 0.00002 0.00000 0.00017 0.00017 2.03316 R6 2.62583 -0.00004 0.00000 -0.00064 -0.00064 2.62519 R7 2.03327 0.00002 0.00000 0.00013 0.00013 2.03340 R8 2.03005 0.00001 0.00000 -0.00001 -0.00001 2.03004 R9 3.81706 -0.00010 0.00000 0.00050 0.00050 3.81755 R10 2.62523 0.00010 0.00000 0.00029 0.00029 2.62552 R11 2.03333 -0.00001 0.00000 0.00002 0.00002 2.03336 R12 2.03013 -0.00001 0.00000 -0.00011 -0.00011 2.03002 R13 2.03315 -0.00002 0.00000 -0.00012 -0.00012 2.03303 R14 2.62510 0.00001 0.00000 0.00058 0.00058 2.62568 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 2.03006 -0.00003 0.00000 -0.00008 -0.00008 2.02998 A1 2.07759 -0.00003 0.00000 -0.00141 -0.00141 2.07618 A2 2.07432 0.00004 0.00000 0.00100 0.00100 2.07532 A3 1.77852 -0.00007 0.00000 -0.00081 -0.00081 1.77771 A4 1.98605 0.00001 0.00000 0.00046 0.00046 1.98651 A5 1.75498 0.00005 0.00000 0.00064 0.00064 1.75561 A6 1.68315 -0.00001 0.00000 0.00022 0.00022 1.68337 A7 2.06315 -0.00007 0.00000 -0.00058 -0.00058 2.06256 A8 2.10189 0.00016 0.00000 0.00215 0.00215 2.10404 A9 2.06305 -0.00007 0.00000 -0.00066 -0.00067 2.06239 A10 2.07779 -0.00004 0.00000 -0.00103 -0.00102 2.07676 A11 2.07335 0.00009 0.00000 0.00235 0.00235 2.07569 A12 1.77865 -0.00009 0.00000 -0.00205 -0.00205 1.77660 A13 1.98663 -0.00003 0.00000 -0.00033 -0.00033 1.98630 A14 1.75385 0.00011 0.00000 0.00212 0.00211 1.75597 A15 1.68452 -0.00004 0.00000 -0.00173 -0.00173 1.68279 A16 1.77720 0.00009 0.00000 0.00070 0.00070 1.77790 A17 1.75550 -0.00003 0.00000 0.00001 0.00001 1.75551 A18 1.68407 -0.00006 0.00000 -0.00113 -0.00113 1.68294 A19 2.07800 -0.00006 0.00000 -0.00127 -0.00127 2.07673 A20 2.07406 0.00001 0.00000 0.00075 0.00075 2.07481 A21 1.98587 0.00005 0.00000 0.00076 0.00076 1.98663 A22 2.06299 0.00003 0.00000 -0.00022 -0.00022 2.06277 A23 2.10366 -0.00017 0.00000 -0.00079 -0.00080 2.10287 A24 2.06218 0.00014 0.00000 0.00073 0.00073 2.06290 A25 1.77689 0.00007 0.00000 0.00176 0.00176 1.77864 A26 1.75559 -0.00004 0.00000 0.00010 0.00010 1.75569 A27 1.68304 -0.00003 0.00000 0.00070 0.00070 1.68374 A28 2.07641 0.00005 0.00000 -0.00034 -0.00034 2.07606 A29 2.07549 -0.00005 0.00000 -0.00090 -0.00090 2.07459 A30 1.98678 0.00000 0.00000 -0.00022 -0.00022 1.98656 D1 0.31720 -0.00005 0.00000 -0.00235 -0.00235 0.31484 D2 3.10216 0.00001 0.00000 0.00031 0.00031 3.10247 D3 2.87184 -0.00001 0.00000 -0.00212 -0.00212 2.86972 D4 -0.62638 0.00005 0.00000 0.00054 0.00054 -0.62584 D5 -1.59105 -0.00006 0.00000 -0.00200 -0.00201 -1.59305 D6 1.19392 0.00001 0.00000 0.00066 0.00066 1.19458 D7 -0.95974 0.00002 0.00000 0.00209 0.00209 -0.95765 D8 -3.10390 -0.00004 0.00000 0.00179 0.00179 -3.10211 D9 1.15871 -0.00003 0.00000 0.00182 0.00182 1.16053 D10 -3.10554 0.00005 0.00000 0.00367 0.00367 -3.10187 D11 1.03349 -0.00001 0.00000 0.00337 0.00337 1.03686 D12 -0.98709 0.00001 0.00000 0.00340 0.00340 -0.98369 D13 1.15794 0.00003 0.00000 0.00300 0.00300 1.16094 D14 -0.98622 -0.00003 0.00000 0.00270 0.00270 -0.98352 D15 -3.00679 -0.00001 0.00000 0.00273 0.00273 -3.00406 D16 -3.10105 -0.00009 0.00000 -0.00237 -0.00237 -3.10342 D17 0.62766 -0.00011 0.00000 -0.00408 -0.00408 0.62358 D18 -1.19401 -0.00004 0.00000 -0.00158 -0.00158 -1.19559 D19 -0.31607 -0.00003 0.00000 0.00031 0.00031 -0.31576 D20 -2.87054 -0.00005 0.00000 -0.00140 -0.00140 -2.87194 D21 1.59097 0.00002 0.00000 0.00110 0.00110 1.59208 D22 0.95975 0.00003 0.00000 0.00076 0.00076 0.96051 D23 3.10571 -0.00001 0.00000 -0.00035 -0.00035 3.10536 D24 -1.15760 0.00001 0.00000 0.00015 0.00015 -1.15745 D25 3.10539 -0.00001 0.00000 -0.00030 -0.00030 3.10510 D26 -1.03183 -0.00005 0.00000 -0.00141 -0.00141 -1.03324 D27 0.98804 -0.00003 0.00000 -0.00091 -0.00091 0.98713 D28 -1.15736 -0.00003 0.00000 -0.00064 -0.00064 -1.15800 D29 0.98860 -0.00007 0.00000 -0.00175 -0.00175 0.98684 D30 3.00847 -0.00004 0.00000 -0.00125 -0.00125 3.00722 D31 1.59161 -0.00001 0.00000 0.00010 0.00010 1.59171 D32 -1.19547 -0.00001 0.00000 0.00084 0.00084 -1.19462 D33 -0.31656 -0.00001 0.00000 0.00014 0.00014 -0.31642 D34 -3.10364 -0.00001 0.00000 0.00089 0.00089 -3.10275 D35 -2.87109 -0.00002 0.00000 -0.00055 -0.00055 -2.87164 D36 0.62502 -0.00003 0.00000 0.00020 0.00019 0.62521 D37 1.19528 -0.00004 0.00000 -0.00186 -0.00186 1.19342 D38 3.10270 -0.00003 0.00000 -0.00072 -0.00072 3.10197 D39 -0.62429 -0.00004 0.00000 -0.00347 -0.00347 -0.62776 D40 -1.59196 -0.00002 0.00000 -0.00092 -0.00092 -1.59289 D41 0.31546 -0.00001 0.00000 0.00021 0.00021 0.31567 D42 2.87166 -0.00002 0.00000 -0.00254 -0.00254 2.86912 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006476 0.001800 NO RMS Displacement 0.001645 0.001200 NO Predicted change in Energy=-1.867623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046485 2.026722 0.135884 2 6 0 0.026763 2.857573 -0.160781 3 1 0 -0.157114 3.914232 -0.245805 4 1 0 -2.046657 2.393548 -0.015472 5 1 0 -0.943702 0.969172 -0.022263 6 6 0 1.330608 2.435006 0.065646 7 1 0 2.141341 3.112005 -0.139845 8 1 0 1.577237 1.401808 -0.094627 9 6 0 1.399999 2.373277 2.083673 10 6 0 0.328072 1.540887 2.381060 11 1 0 0.513339 0.484568 2.466408 12 1 0 2.400967 2.009047 2.235948 13 1 0 1.294564 3.430839 2.239992 14 6 0 -0.976121 1.962339 2.152969 15 1 0 -1.785963 1.284077 2.357606 16 1 0 -1.223379 2.994962 2.315755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389311 0.000000 3 H 2.121170 1.075903 0.000000 4 H 1.076018 2.129672 2.436372 0.000000 5 H 1.074237 2.127685 3.056479 1.801500 0.000000 6 C 2.412924 1.389189 2.120950 3.378494 2.707191 7 H 3.378772 2.129933 2.436738 4.250997 3.758065 8 H 2.706948 2.127816 3.056649 3.757981 2.558817 9 C 3.146310 2.675424 3.197751 4.035624 3.449552 10 C 2.676986 2.878438 3.573316 3.479904 2.778529 11 H 3.200411 3.573518 4.423596 4.044442 2.924259 12 H 4.036769 3.478671 4.041362 4.999809 4.167453 13 H 3.446639 2.774827 2.918942 4.162553 4.023361 14 C 2.019338 2.675940 3.199183 2.456445 2.391456 15 H 2.456501 3.479100 4.043342 2.632563 2.544080 16 H 2.391781 2.777582 2.922938 2.544426 3.106182 6 7 8 9 10 6 C 0.000000 7 H 1.076031 0.000000 8 H 1.074249 1.801398 0.000000 9 C 2.020163 2.457507 2.391685 0.000000 10 C 2.676876 3.480132 2.776469 1.389366 0.000000 11 H 3.199343 4.043065 2.920977 2.121290 1.075833 12 H 2.457095 2.632169 2.545359 1.076005 2.130052 13 H 2.391811 2.546038 3.106013 1.074239 2.127422 14 C 3.146638 4.036991 3.447538 2.412388 1.389448 15 H 4.036179 5.000230 4.163943 3.378128 2.129706 16 H 3.449549 4.167134 4.023870 2.706005 2.127345 11 12 13 14 15 11 H 0.000000 12 H 2.437270 0.000000 13 H 3.056483 1.801564 0.000000 14 C 2.121447 3.378430 2.705564 0.000000 15 H 2.436768 4.250972 3.756603 1.075993 0.000000 16 H 3.056298 3.756897 2.556514 1.074219 1.801494 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 -0.974413 -1.208453 -0.256085 2 6 0 -1.411811 -0.002504 0.277350 3 1 0 -1.803729 -0.002596 1.279331 4 1 0 -1.296752 -2.127693 0.200981 5 1 0 -0.820954 -1.281848 -1.316768 6 6 0 -0.979375 1.204465 -0.257507 7 1 0 -1.305851 2.123293 0.197478 8 1 0 -0.824084 1.276967 -1.317998 9 6 0 0.974040 1.207958 0.257485 10 6 0 1.412659 0.003030 -0.277399 11 1 0 1.804895 0.004540 -1.279180 12 1 0 1.296588 2.128397 -0.196985 13 1 0 0.818631 1.278791 1.318060 14 6 0 0.978918 -1.204425 0.255976 15 1 0 1.304998 -2.122566 -0.200586 16 1 0 0.826147 -1.277711 1.316748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900331 4.0355193 2.4720028 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 231.7700675763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000088 -0.000809 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321723 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030231 -0.000002983 0.000158741 2 6 0.000123207 0.000051244 -0.000222327 3 1 -0.000001052 -0.000032902 0.000000440 4 1 -0.000013628 -0.000052923 0.000005491 5 1 0.000045541 0.000007572 -0.000029115 6 6 -0.000074186 0.000006249 -0.000048259 7 1 -0.000009715 -0.000005817 0.000064103 8 1 -0.000078968 0.000010108 -0.000056558 9 6 -0.000051779 -0.000126646 0.000261727 10 6 0.000157181 0.000145253 -0.000163827 11 1 -0.000002015 -0.000007646 0.000003468 12 1 0.000014985 0.000031207 -0.000025551 13 1 0.000011988 -0.000010402 0.000019767 14 6 -0.000008032 -0.000082843 0.000069402 15 1 -0.000069381 0.000045200 -0.000006027 16 1 -0.000013916 0.000025329 -0.000031474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261727 RMS 0.000079710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155183 RMS 0.000041991 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06570 0.00500 0.01269 0.01539 0.01605 Eigenvalues --- 0.01829 0.02896 0.03210 0.03637 0.03713 Eigenvalues --- 0.03983 0.04264 0.05467 0.05817 0.05958 Eigenvalues --- 0.06104 0.06201 0.06368 0.06665 0.07132 Eigenvalues --- 0.07432 0.07789 0.10659 0.12654 0.13729 Eigenvalues --- 0.13941 0.15119 0.17487 0.33845 0.38953 Eigenvalues --- 0.39001 0.39637 0.39741 0.39827 0.39871 Eigenvalues --- 0.40308 0.40354 0.40500 0.40527 0.45195 Eigenvalues --- 0.48415 0.53856 Eigenvectors required to have negative eigenvalues: R4 R9 D38 R1 R14 1 -0.58566 0.52047 0.15988 0.14995 0.14616 D41 R10 R6 D16 D19 1 0.14369 -0.14316 -0.13990 0.12924 0.12268 RFO step: Lambda0=2.357068576D-07 Lambda=-1.77416875D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123408 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 0.00006 0.00000 -0.00007 -0.00007 2.62534 R2 2.03338 -0.00001 0.00000 -0.00004 -0.00004 2.03334 R3 2.03001 0.00000 0.00000 0.00002 0.00002 2.03004 R4 3.81600 0.00000 0.00000 0.00209 0.00209 3.81808 R5 2.03316 -0.00003 0.00000 -0.00009 -0.00009 2.03308 R6 2.62519 -0.00009 0.00000 0.00013 0.00013 2.62532 R7 2.03340 -0.00002 0.00000 -0.00008 -0.00008 2.03333 R8 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03001 R9 3.81755 0.00013 0.00000 0.00089 0.00089 3.81844 R10 2.62552 -0.00016 0.00000 -0.00018 -0.00018 2.62534 R11 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R12 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R13 2.03303 0.00001 0.00000 0.00002 0.00002 2.03305 R14 2.62568 0.00005 0.00000 -0.00029 -0.00029 2.62539 R15 2.03333 0.00002 0.00000 -0.00002 -0.00002 2.03332 R16 2.02998 0.00002 0.00000 0.00003 0.00003 2.03001 A1 2.07618 0.00002 0.00000 0.00107 0.00107 2.07725 A2 2.07532 -0.00004 0.00000 -0.00072 -0.00072 2.07460 A3 1.77771 0.00005 0.00000 -0.00002 -0.00002 1.77770 A4 1.98651 0.00000 0.00000 -0.00008 -0.00008 1.98643 A5 1.75561 -0.00003 0.00000 -0.00033 -0.00033 1.75528 A6 1.68337 0.00001 0.00000 -0.00019 -0.00019 1.68318 A7 2.06256 0.00003 0.00000 0.00036 0.00036 2.06293 A8 2.10404 -0.00011 0.00000 -0.00094 -0.00094 2.10310 A9 2.06239 0.00006 0.00000 0.00039 0.00039 2.06277 A10 2.07676 0.00001 0.00000 0.00032 0.00032 2.07709 A11 2.07569 -0.00006 0.00000 -0.00085 -0.00085 2.07484 A12 1.77660 0.00008 0.00000 0.00084 0.00084 1.77744 A13 1.98630 0.00003 0.00000 0.00026 0.00026 1.98656 A14 1.75597 -0.00006 0.00000 -0.00063 -0.00063 1.75534 A15 1.68279 0.00001 0.00000 0.00023 0.00023 1.68302 A16 1.77790 -0.00008 0.00000 -0.00018 -0.00018 1.77772 A17 1.75551 0.00002 0.00000 -0.00017 -0.00017 1.75534 A18 1.68294 0.00003 0.00000 -0.00009 -0.00008 1.68286 A19 2.07673 0.00002 0.00000 0.00051 0.00051 2.07724 A20 2.07481 0.00002 0.00000 -0.00014 -0.00014 2.07467 A21 1.98663 -0.00002 0.00000 -0.00014 -0.00014 1.98650 A22 2.06277 -0.00004 0.00000 0.00019 0.00019 2.06296 A23 2.10287 0.00011 0.00000 0.00008 0.00008 2.10294 A24 2.06290 -0.00007 0.00000 -0.00002 -0.00001 2.06289 A25 1.77864 -0.00005 0.00000 -0.00105 -0.00105 1.77760 A26 1.75569 -0.00001 0.00000 -0.00048 -0.00048 1.75521 A27 1.68374 0.00001 0.00000 -0.00047 -0.00047 1.68327 A28 2.07606 0.00004 0.00000 0.00106 0.00106 2.07713 A29 2.07459 0.00002 0.00000 0.00000 0.00000 2.07459 A30 1.98656 -0.00003 0.00000 0.00005 0.00005 1.98661 D1 0.31484 0.00003 0.00000 0.00099 0.00099 0.31584 D2 3.10247 0.00000 0.00000 0.00049 0.00049 3.10296 D3 2.86972 0.00000 0.00000 0.00146 0.00146 2.87118 D4 -0.62584 -0.00003 0.00000 0.00095 0.00095 -0.62489 D5 -1.59305 0.00002 0.00000 0.00096 0.00096 -1.59209 D6 1.19458 -0.00001 0.00000 0.00045 0.00045 1.19503 D7 -0.95765 0.00000 0.00000 -0.00198 -0.00199 -0.95963 D8 -3.10211 -0.00002 0.00000 -0.00258 -0.00258 -3.10469 D9 1.16053 0.00001 0.00000 -0.00241 -0.00241 1.15812 D10 -3.10187 -0.00003 0.00000 -0.00302 -0.00302 -3.10488 D11 1.03686 -0.00004 0.00000 -0.00361 -0.00361 1.03325 D12 -0.98369 -0.00001 0.00000 -0.00344 -0.00344 -0.98713 D13 1.16094 -0.00002 0.00000 -0.00281 -0.00281 1.15813 D14 -0.98352 -0.00004 0.00000 -0.00341 -0.00341 -0.98693 D15 -3.00406 -0.00001 0.00000 -0.00324 -0.00324 -3.00730 D16 -3.10342 0.00004 0.00000 0.00077 0.00077 -3.10266 D17 0.62358 0.00007 0.00000 0.00118 0.00118 0.62476 D18 -1.19559 0.00003 0.00000 0.00069 0.00069 -1.19490 D19 -0.31576 0.00001 0.00000 0.00025 0.00025 -0.31551 D20 -2.87194 0.00003 0.00000 0.00067 0.00067 -2.87127 D21 1.59208 -0.00001 0.00000 0.00018 0.00018 1.59225 D22 0.96051 0.00000 0.00000 -0.00087 -0.00087 0.95965 D23 3.10536 0.00000 0.00000 -0.00045 -0.00045 3.10491 D24 -1.15745 -0.00001 0.00000 -0.00065 -0.00065 -1.15810 D25 3.10510 0.00001 0.00000 -0.00045 -0.00045 3.10465 D26 -1.03324 0.00002 0.00000 -0.00003 -0.00003 -1.03327 D27 0.98713 0.00001 0.00000 -0.00023 -0.00023 0.98690 D28 -1.15800 0.00003 0.00000 -0.00026 -0.00026 -1.15826 D29 0.98684 0.00004 0.00000 0.00016 0.00016 0.98701 D30 3.00722 0.00003 0.00000 -0.00004 -0.00004 3.00718 D31 1.59171 0.00002 0.00000 0.00043 0.00043 1.59214 D32 -1.19462 0.00002 0.00000 -0.00035 -0.00035 -1.19497 D33 -0.31642 0.00004 0.00000 0.00055 0.00055 -0.31587 D34 -3.10275 0.00003 0.00000 -0.00023 -0.00023 -3.10298 D35 -2.87164 0.00001 0.00000 0.00017 0.00017 -2.87147 D36 0.62521 0.00001 0.00000 -0.00061 -0.00061 0.62460 D37 1.19342 0.00004 0.00000 0.00149 0.00149 1.19490 D38 3.10197 0.00000 0.00000 0.00065 0.00065 3.10263 D39 -0.62776 0.00005 0.00000 0.00270 0.00270 -0.62506 D40 -1.59289 0.00003 0.00000 0.00067 0.00067 -1.59222 D41 0.31567 -0.00001 0.00000 -0.00017 -0.00017 0.31550 D42 2.86912 0.00003 0.00000 0.00188 0.00188 2.87100 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005165 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-7.692192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046033 2.026209 0.135540 2 6 0 0.026337 2.858055 -0.161330 3 1 0 -0.158136 3.914577 -0.246193 4 1 0 -2.046976 2.390815 -0.015929 5 1 0 -0.941152 0.968732 -0.021792 6 6 0 1.330231 2.435695 0.065622 7 1 0 2.141097 3.112751 -0.138943 8 1 0 1.576448 1.402574 -0.095673 9 6 0 1.400165 2.372531 2.084056 10 6 0 0.327849 1.540614 2.380911 11 1 0 0.512369 0.484119 2.465839 12 1 0 2.401120 2.008019 2.235625 13 1 0 1.295167 3.430039 2.241044 14 6 0 -0.976028 1.963055 2.153780 15 1 0 -1.786983 1.286084 2.358245 16 1 0 -1.222006 2.996195 2.315342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389272 0.000000 3 H 2.121324 1.075858 0.000000 4 H 1.075995 2.130277 2.437743 0.000000 5 H 1.074250 2.127216 3.056383 1.801444 0.000000 6 C 2.412302 1.389258 2.121216 3.378490 2.705329 7 H 3.378419 2.130160 2.437396 4.251621 3.756435 8 H 2.705511 2.127341 3.056402 3.756618 2.555775 9 C 3.146512 2.676733 3.199417 4.036465 3.447755 10 C 2.676761 2.879158 3.574012 3.479580 2.776760 11 H 3.199524 3.574048 4.424109 4.042883 2.921623 12 H 4.036527 3.479591 4.042793 5.000158 4.164953 13 H 3.447478 2.776418 2.921166 4.164592 4.022385 14 C 2.020441 2.676845 3.199572 2.457142 2.392281 15 H 2.457073 3.479580 4.042921 2.631487 2.545725 16 H 2.392358 2.776932 2.921765 2.545955 3.106715 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074233 1.801501 0.000000 9 C 2.020632 2.457363 2.392302 0.000000 10 C 2.677032 3.479820 2.776963 1.389270 0.000000 11 H 3.199779 4.043186 2.921843 2.121330 1.075845 12 H 2.457361 2.631847 2.545898 1.075989 2.130264 13 H 2.392156 2.545704 3.106441 1.074240 2.127250 14 C 3.146844 4.036688 3.448088 2.412224 1.389295 15 H 4.036675 5.000247 4.165087 3.378381 2.130215 16 H 3.448089 4.165041 4.022930 2.705223 2.127220 11 12 13 14 15 11 H 0.000000 12 H 2.437755 0.000000 13 H 3.056428 1.801472 0.000000 14 C 2.121311 3.378439 2.705177 0.000000 15 H 2.437570 4.251639 3.756318 1.075985 0.000000 16 H 3.056343 3.756313 2.555366 1.074237 1.801532 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 -0.975088 -1.207641 -0.256760 2 6 0 -1.412496 -0.002199 0.277711 3 1 0 -1.804234 -0.002744 1.279714 4 1 0 -1.297346 -2.127878 0.198299 5 1 0 -0.820777 -1.279038 -1.317469 6 6 0 -0.979114 1.204658 -0.256813 7 1 0 -1.304304 2.123737 0.198489 8 1 0 -0.824856 1.276734 -1.317467 9 6 0 0.975151 1.207596 0.256795 10 6 0 1.412569 0.002195 -0.277756 11 1 0 1.804365 0.002790 -1.279723 12 1 0 1.297480 2.127858 -0.198149 13 1 0 0.820495 1.278892 1.317451 14 6 0 0.978995 -1.204626 0.256790 15 1 0 1.304058 -2.123776 -0.198447 16 1 0 0.825006 -1.276471 1.317502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908795 4.0334384 2.4716528 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 231.7586527305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000046 0.000207 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322447 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018782 -0.000031616 0.000024938 2 6 0.000032890 0.000004463 -0.000000277 3 1 -0.000007967 -0.000008038 -0.000003993 4 1 0.000009541 0.000015524 0.000000266 5 1 -0.000004645 0.000002623 0.000000781 6 6 -0.000025747 0.000002076 -0.000002320 7 1 0.000001714 -0.000000832 0.000007585 8 1 -0.000004254 -0.000000765 -0.000009485 9 6 -0.000005774 -0.000000508 0.000034271 10 6 0.000026056 0.000036120 -0.000028665 11 1 0.000006102 0.000000833 0.000003027 12 1 -0.000002907 -0.000010951 -0.000009525 13 1 0.000005628 -0.000003398 0.000016153 14 6 0.000007987 -0.000006175 -0.000038408 15 1 -0.000003684 0.000001724 0.000009597 16 1 -0.000016158 -0.000001079 -0.000003945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038408 RMS 0.000015118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032917 RMS 0.000008437 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06792 0.00554 0.01330 0.01538 0.01560 Eigenvalues --- 0.01762 0.02896 0.03167 0.03719 0.03725 Eigenvalues --- 0.04116 0.04281 0.05495 0.05843 0.05944 Eigenvalues --- 0.06062 0.06216 0.06372 0.06653 0.07134 Eigenvalues --- 0.07456 0.07941 0.10642 0.12640 0.13734 Eigenvalues --- 0.13935 0.15138 0.17693 0.33895 0.38953 Eigenvalues --- 0.39002 0.39637 0.39741 0.39827 0.39871 Eigenvalues --- 0.40308 0.40356 0.40501 0.40528 0.45200 Eigenvalues --- 0.48417 0.53845 Eigenvectors required to have negative eigenvalues: R4 R9 D38 R1 R10 1 -0.56310 0.54187 0.16732 0.14791 -0.14533 R14 D41 R6 D19 D2 1 0.14493 0.14282 -0.14204 0.13248 0.12522 RFO step: Lambda0=1.629092401D-08 Lambda=-7.19911742D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016956 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00001 0.00000 -0.00001 -0.00001 2.62533 R2 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R4 3.81808 -0.00003 0.00000 0.00016 0.00016 3.81824 R5 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R6 2.62532 -0.00002 0.00000 0.00001 0.00001 2.62533 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R9 3.81844 0.00001 0.00000 -0.00034 -0.00034 3.81810 R10 2.62534 -0.00003 0.00000 -0.00002 -0.00002 2.62532 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62539 0.00001 0.00000 -0.00005 -0.00005 2.62534 R15 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.07725 0.00000 0.00000 -0.00019 -0.00019 2.07705 A2 2.07460 0.00000 0.00000 0.00019 0.00019 2.07478 A3 1.77770 -0.00001 0.00000 -0.00007 -0.00007 1.77763 A4 1.98643 0.00000 0.00000 0.00009 0.00009 1.98651 A5 1.75528 0.00000 0.00000 0.00004 0.00004 1.75532 A6 1.68318 0.00000 0.00000 -0.00010 -0.00010 1.68308 A7 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A8 2.10310 -0.00001 0.00000 0.00007 0.00007 2.10317 A9 2.06277 0.00001 0.00000 0.00005 0.00005 2.06282 A10 2.07709 0.00001 0.00000 -0.00003 -0.00003 2.07705 A11 2.07484 -0.00001 0.00000 -0.00014 -0.00014 2.07470 A12 1.77744 0.00001 0.00000 0.00014 0.00014 1.77758 A13 1.98656 0.00000 0.00000 -0.00002 -0.00002 1.98654 A14 1.75534 -0.00001 0.00000 0.00002 0.00002 1.75536 A15 1.68302 0.00000 0.00000 0.00019 0.00019 1.68321 A16 1.77772 -0.00002 0.00000 -0.00013 -0.00013 1.77759 A17 1.75534 0.00001 0.00000 -0.00007 -0.00007 1.75527 A18 1.68286 0.00001 0.00000 0.00034 0.00034 1.68319 A19 2.07724 0.00000 0.00000 -0.00011 -0.00011 2.07713 A20 2.07467 0.00000 0.00000 0.00002 0.00002 2.07469 A21 1.98650 0.00000 0.00000 0.00003 0.00003 1.98653 A22 2.06296 -0.00001 0.00000 -0.00011 -0.00011 2.06285 A23 2.10294 0.00002 0.00000 0.00023 0.00023 2.10317 A24 2.06289 -0.00001 0.00000 -0.00009 -0.00009 2.06280 A25 1.77760 0.00000 0.00000 -0.00006 -0.00006 1.77753 A26 1.75521 0.00000 0.00000 0.00001 0.00001 1.75522 A27 1.68327 0.00000 0.00000 -0.00013 -0.00013 1.68314 A28 2.07713 0.00000 0.00000 -0.00003 -0.00003 2.07710 A29 2.07459 0.00000 0.00000 0.00022 0.00022 2.07481 A30 1.98661 -0.00001 0.00000 -0.00009 -0.00009 1.98652 D1 0.31584 0.00000 0.00000 -0.00029 -0.00029 0.31555 D2 3.10296 0.00000 0.00000 -0.00023 -0.00023 3.10273 D3 2.87118 0.00000 0.00000 -0.00012 -0.00012 2.87106 D4 -0.62489 0.00000 0.00000 -0.00006 -0.00006 -0.62494 D5 -1.59209 0.00000 0.00000 -0.00021 -0.00021 -1.59230 D6 1.19503 0.00000 0.00000 -0.00015 -0.00015 1.19488 D7 -0.95963 0.00000 0.00000 0.00020 0.00020 -0.95943 D8 -3.10469 0.00000 0.00000 0.00025 0.00025 -3.10444 D9 1.15812 0.00001 0.00000 0.00038 0.00038 1.15850 D10 -3.10488 0.00001 0.00000 0.00042 0.00042 -3.10446 D11 1.03325 0.00001 0.00000 0.00047 0.00047 1.03371 D12 -0.98713 0.00001 0.00000 0.00060 0.00060 -0.98653 D13 1.15813 0.00000 0.00000 0.00035 0.00035 1.15848 D14 -0.98693 0.00000 0.00000 0.00040 0.00040 -0.98653 D15 -3.00730 0.00001 0.00000 0.00052 0.00052 -3.00678 D16 -3.10266 0.00000 0.00000 -0.00013 -0.00013 -3.10279 D17 0.62476 0.00001 0.00000 0.00024 0.00024 0.62500 D18 -1.19490 0.00000 0.00000 -0.00003 -0.00003 -1.19493 D19 -0.31551 0.00000 0.00000 -0.00010 -0.00010 -0.31561 D20 -2.87127 0.00001 0.00000 0.00027 0.00027 -2.87101 D21 1.59225 0.00000 0.00000 0.00000 0.00000 1.59226 D22 0.95965 0.00000 0.00000 -0.00007 -0.00007 0.95957 D23 3.10491 -0.00001 0.00000 -0.00027 -0.00027 3.10465 D24 -1.15810 0.00000 0.00000 -0.00017 -0.00017 -1.15826 D25 3.10465 0.00000 0.00000 -0.00005 -0.00005 3.10459 D26 -1.03327 0.00000 0.00000 -0.00025 -0.00025 -1.03352 D27 0.98690 0.00000 0.00000 -0.00015 -0.00015 0.98676 D28 -1.15826 0.00000 0.00000 -0.00002 -0.00002 -1.15828 D29 0.98701 0.00000 0.00000 -0.00021 -0.00021 0.98679 D30 3.00718 0.00000 0.00000 -0.00011 -0.00011 3.00707 D31 1.59214 0.00001 0.00000 0.00001 0.00001 1.59215 D32 -1.19497 0.00000 0.00000 -0.00006 -0.00006 -1.19504 D33 -0.31587 0.00001 0.00000 0.00023 0.00023 -0.31564 D34 -3.10298 0.00001 0.00000 0.00016 0.00016 -3.10282 D35 -2.87147 0.00001 0.00000 0.00034 0.00034 -2.87113 D36 0.62460 0.00001 0.00000 0.00027 0.00027 0.62487 D37 1.19490 0.00001 0.00000 0.00003 0.00003 1.19494 D38 3.10263 0.00001 0.00000 0.00000 0.00000 3.10262 D39 -0.62506 0.00001 0.00000 0.00015 0.00015 -0.62492 D40 -1.59222 0.00001 0.00000 -0.00004 -0.00004 -1.59226 D41 0.31550 0.00001 0.00000 -0.00007 -0.00007 0.31543 D42 2.87100 0.00001 0.00000 0.00008 0.00008 2.87107 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.785012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,12) 1.076 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0758 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0176 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8657 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.8544 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.814 -DE/DX = 0.0 ! ! A5 A(4,1,14) 100.5703 -DE/DX = 0.0 ! ! A6 A(5,1,14) 96.439 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.197 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.4988 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.1882 -DE/DX = 0.0 ! ! A10 A(2,6,7) 119.0083 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.8798 -DE/DX = 0.0 ! ! A12 A(2,6,9) 101.8395 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5737 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.43 -DE/DX = 0.0 ! ! A16 A(6,9,10) 101.8558 -DE/DX = 0.0 ! ! A17 A(6,9,12) 100.5736 -DE/DX = 0.0 ! ! A18 A(6,9,13) 96.4205 -DE/DX = 0.0 ! ! A19 A(10,9,12) 119.017 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.8697 -DE/DX = 0.0 ! ! A21 A(12,9,13) 113.818 -DE/DX = 0.0 ! ! A22 A(9,10,11) 118.1988 -DE/DX = 0.0 ! ! A23 A(9,10,14) 120.4898 -DE/DX = 0.0 ! ! A24 A(11,10,14) 118.1949 -DE/DX = 0.0 ! ! A25 A(1,14,10) 101.8489 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5661 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4443 -DE/DX = 0.0 ! ! A28 A(10,14,15) 119.0107 -DE/DX = 0.0 ! ! A29 A(10,14,16) 118.8651 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8245 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 18.0961 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 177.7864 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 164.5062 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -35.8035 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -91.22 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) 68.4702 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) -54.983 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -177.8856 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 66.3554 -DE/DX = 0.0 ! ! D10 D(4,1,14,10) -177.8967 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 59.2007 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -56.5582 -DE/DX = 0.0 ! ! D13 D(5,1,14,10) 66.3558 -DE/DX = 0.0 ! ! D14 D(5,1,14,15) -56.5468 -DE/DX = 0.0 ! ! D15 D(5,1,14,16) -172.3057 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.7691 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 35.7962 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -68.4626 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -18.0771 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) -164.5118 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 91.2294 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) 54.9836 -DE/DX = 0.0 ! ! D23 D(2,6,9,12) 177.8984 -DE/DX = 0.0 ! ! D24 D(2,6,9,13) -66.3541 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 177.8831 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -59.2021 -DE/DX = 0.0 ! ! D27 D(7,6,9,13) 56.5454 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -66.3634 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 56.5514 -DE/DX = 0.0 ! ! D30 D(8,6,9,13) 172.2989 -DE/DX = 0.0 ! ! D31 D(6,9,10,11) 91.2228 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) -68.4669 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -18.0981 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) -177.7878 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -164.5233 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 35.787 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) 68.4629 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.7674 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -35.8135 -DE/DX = 0.0 ! ! D40 D(11,10,14,1) -91.2276 -DE/DX = 0.0 ! ! D41 D(11,10,14,15) 18.077 -DE/DX = 0.0 ! ! D42 D(11,10,14,16) 164.496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046033 2.026209 0.135540 2 6 0 0.026337 2.858055 -0.161330 3 1 0 -0.158136 3.914577 -0.246193 4 1 0 -2.046976 2.390815 -0.015929 5 1 0 -0.941152 0.968732 -0.021792 6 6 0 1.330231 2.435695 0.065622 7 1 0 2.141097 3.112751 -0.138943 8 1 0 1.576448 1.402574 -0.095673 9 6 0 1.400165 2.372531 2.084056 10 6 0 0.327849 1.540614 2.380911 11 1 0 0.512369 0.484119 2.465839 12 1 0 2.401120 2.008019 2.235625 13 1 0 1.295167 3.430039 2.241044 14 6 0 -0.976028 1.963055 2.153780 15 1 0 -1.786983 1.286084 2.358245 16 1 0 -1.222006 2.996195 2.315342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389272 0.000000 3 H 2.121324 1.075858 0.000000 4 H 1.075995 2.130277 2.437743 0.000000 5 H 1.074250 2.127216 3.056383 1.801444 0.000000 6 C 2.412302 1.389258 2.121216 3.378490 2.705329 7 H 3.378419 2.130160 2.437396 4.251621 3.756435 8 H 2.705511 2.127341 3.056402 3.756618 2.555775 9 C 3.146512 2.676733 3.199417 4.036465 3.447755 10 C 2.676761 2.879158 3.574012 3.479580 2.776760 11 H 3.199524 3.574048 4.424109 4.042883 2.921623 12 H 4.036527 3.479591 4.042793 5.000158 4.164953 13 H 3.447478 2.776418 2.921166 4.164592 4.022385 14 C 2.020441 2.676845 3.199572 2.457142 2.392281 15 H 2.457073 3.479580 4.042921 2.631487 2.545725 16 H 2.392358 2.776932 2.921765 2.545955 3.106715 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074233 1.801501 0.000000 9 C 2.020632 2.457363 2.392302 0.000000 10 C 2.677032 3.479820 2.776963 1.389270 0.000000 11 H 3.199779 4.043186 2.921843 2.121330 1.075845 12 H 2.457361 2.631847 2.545898 1.075989 2.130264 13 H 2.392156 2.545704 3.106441 1.074240 2.127250 14 C 3.146844 4.036688 3.448088 2.412224 1.389295 15 H 4.036675 5.000247 4.165087 3.378381 2.130215 16 H 3.448089 4.165041 4.022930 2.705223 2.127220 11 12 13 14 15 11 H 0.000000 12 H 2.437755 0.000000 13 H 3.056428 1.801472 0.000000 14 C 2.121311 3.378439 2.705177 0.000000 15 H 2.437570 4.251639 3.756318 1.075985 0.000000 16 H 3.056343 3.756313 2.555366 1.074237 1.801532 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 -0.975088 -1.207641 -0.256760 2 6 0 -1.412496 -0.002199 0.277711 3 1 0 -1.804234 -0.002744 1.279714 4 1 0 -1.297346 -2.127878 0.198299 5 1 0 -0.820777 -1.279038 -1.317469 6 6 0 -0.979114 1.204658 -0.256813 7 1 0 -1.304304 2.123737 0.198489 8 1 0 -0.824856 1.276734 -1.317467 9 6 0 0.975151 1.207596 0.256795 10 6 0 1.412569 0.002195 -0.277756 11 1 0 1.804365 0.002790 -1.279723 12 1 0 1.297480 2.127858 -0.198149 13 1 0 0.820495 1.278892 1.317451 14 6 0 0.978995 -1.204626 0.256790 15 1 0 1.304058 -2.123776 -0.198447 16 1 0 0.825006 -1.276471 1.317502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908795 4.0334384 2.4716528 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20675 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57354 0.88003 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12130 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28949 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48868 1.61260 1.62741 1.67681 Alpha virt. eigenvalues -- 1.77713 1.95835 2.00057 2.28234 2.30812 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373124 0.438399 -0.042364 0.387643 0.397084 -0.112863 2 C 0.438399 5.303727 0.407683 -0.044462 -0.049748 0.438513 3 H -0.042364 0.407683 0.468725 -0.002377 0.002274 -0.042380 4 H 0.387643 -0.044462 -0.002377 0.471745 -0.024080 0.003385 5 H 0.397084 -0.049748 0.002274 -0.024080 0.474422 0.000553 6 C -0.112863 0.438513 -0.042380 0.003385 0.000553 5.373096 7 H 0.003386 -0.044488 -0.002378 -0.000062 -0.000042 0.387648 8 H 0.000555 -0.049723 0.002274 -0.000042 0.001856 0.397084 9 C -0.018455 -0.055809 0.000216 0.000187 0.000461 0.093241 10 C -0.055813 -0.052630 0.000010 0.001083 -0.006386 -0.055766 11 H 0.000217 0.000010 0.000004 -0.000016 0.000398 0.000214 12 H 0.000187 0.001082 -0.000016 0.000000 -0.000011 -0.010541 13 H 0.000461 -0.006394 0.000398 -0.000011 -0.000005 -0.021008 14 C 0.093384 -0.055796 0.000216 -0.010554 -0.021001 -0.018443 15 H -0.010557 0.001083 -0.000016 -0.000292 -0.000563 0.000187 16 H -0.020998 -0.006386 0.000398 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018455 -0.055813 0.000217 0.000187 2 C -0.044488 -0.049723 -0.055809 -0.052630 0.000010 0.001082 3 H -0.002378 0.002274 0.000216 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 0.000187 0.001083 -0.000016 0.000000 5 H -0.000042 0.001856 0.000461 -0.006386 0.000398 -0.000011 6 C 0.387648 0.397084 0.093241 -0.055766 0.000214 -0.010541 7 H 0.471753 -0.024075 -0.010538 0.001082 -0.000016 -0.000291 8 H -0.024075 0.474366 -0.020994 -0.006386 0.000398 -0.000563 9 C -0.010538 -0.020994 5.373109 0.438521 -0.042360 0.387647 10 C 0.001082 -0.006386 0.438521 5.303737 0.407681 -0.044465 11 H -0.000016 0.000398 -0.042360 0.407681 0.468708 -0.002375 12 H -0.000291 -0.000563 0.387647 -0.044465 -0.002375 0.471735 13 H -0.000563 0.000959 0.397090 -0.049744 0.002274 -0.024078 14 C 0.000187 0.000460 -0.112892 0.438392 -0.042366 0.003385 15 H 0.000000 -0.000011 0.003386 -0.044475 -0.002377 -0.000062 16 H -0.000011 -0.000005 0.000553 -0.049745 0.002274 -0.000042 13 14 15 16 1 C 0.000461 0.093384 -0.010557 -0.020998 2 C -0.006394 -0.055796 0.001083 -0.006386 3 H 0.000398 0.000216 -0.000016 0.000398 4 H -0.000011 -0.010554 -0.000292 -0.000563 5 H -0.000005 -0.021001 -0.000563 0.000959 6 C -0.021008 -0.018443 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000460 -0.000011 -0.000005 9 C 0.397090 -0.112892 0.003386 0.000553 10 C -0.049744 0.438392 -0.044475 -0.049745 11 H 0.002274 -0.042366 -0.002377 0.002274 12 H -0.024078 0.003385 -0.000062 -0.000042 13 H 0.474412 0.000555 -0.000042 0.001857 14 C 0.000555 5.373123 0.387644 0.397085 15 H -0.000042 0.387644 0.471742 -0.024068 16 H 0.001857 0.397085 -0.024068 0.474391 Mulliken charges: 1 1 C -0.433390 2 C -0.225061 3 H 0.207333 4 H 0.218416 5 H 0.223829 6 C -0.433381 7 H 0.218408 8 H 0.223847 9 C -0.433363 10 C -0.225097 11 H 0.207333 12 H 0.218408 13 H 0.223837 14 C -0.433379 15 H 0.218419 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 2 C -0.017728 6 C 0.008874 9 C 0.008882 10 C -0.017764 14 C 0.008881 Electronic spatial extent (au): = 569.8881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6419 ZZ= -36.8766 XY= -0.0144 XZ= -2.0256 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3226 ZZ= 2.0880 XY= -0.0144 XZ= -2.0256 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0004 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0000 XXZ= -0.0006 XZZ= -0.0001 YZZ= 0.0001 YYZ= -0.0007 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6648 YYYY= -308.1897 ZZZZ= -86.5018 XXXY= -0.0979 XXXZ= -13.2377 YYYX= -0.0270 YYYZ= -0.0171 ZZZX= -2.6566 ZZZY= -0.0055 XXYY= -111.4792 XXZZ= -73.4675 YYZZ= -68.8276 XXYZ= -0.0075 YYXZ= -4.0250 ZZXY= -0.0059 N-N= 2.317586527305D+02 E-N=-1.001858011888D+03 KE= 2.312266045753D+02 1\1\GINC-CH-MACTEACH02\FTS\RHF\3-21G\C6H10\LX1311\27-Nov-2013\0\\# opt =(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Requi red\\0,1\C,-1.04603336,2.026209205,0.1355401477\C,0.0263365305,2.85805 4865,-0.1613302636\H,-0.1581356321,3.9145768358,-0.2461928755\H,-2.046 9756449,2.390814525,-0.0159291268\H,-0.9411523877,0.968731664,-0.02179 15633\C,1.3302313723,2.4356947214,0.0656224289\H,2.1410971472,3.112750 9708,-0.1389432016\H,1.5764477853,1.4025739613,-0.0956726722\C,1.40016 49626,2.372530966,2.0840560702\C,0.3278493039,1.5406135049,2.380911255 6\H,0.5123689028,0.4841185173,2.4658388253\H,2.4011197866,2.0080188255 ,2.2356253391\H,1.2951667286,3.4300385465,2.2410440801\C,-0.9760280907 ,1.9630547726,2.1537804721\H,-1.7869832698,1.2860843897,2.3582447294\H ,-1.2220056948,2.9961947192,2.3153424347\\Version=EM64M-G09RevD.01\Sta te=1-A\HF=-231.6193224\RMSD=7.467e-09\RMSF=1.512e-05\Dipole=-0.0000119 ,0.0000326,-0.0000552\Quadrupole=2.4459381,1.9383845,-4.3843226,0.0993 82,-0.2450841,0.2531611\PG=C01 [X(C6H10)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 1 minutes 0.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 22:08:18 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: "lx-chair-ts-hf3-21g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.04603336,2.026209205,0.1355401477 C,0,0.0263365305,2.858054865,-0.1613302636 H,0,-0.1581356321,3.9145768358,-0.2461928755 H,0,-2.0469756449,2.390814525,-0.0159291268 H,0,-0.9411523877,0.968731664,-0.0217915633 C,0,1.3302313723,2.4356947214,0.0656224289 H,0,2.1410971472,3.1127509708,-0.1389432016 H,0,1.5764477853,1.4025739613,-0.0956726722 C,0,1.4001649626,2.372530966,2.0840560702 C,0,0.3278493039,1.5406135049,2.3809112556 H,0,0.5123689028,0.4841185173,2.4658388253 H,0,2.4011197866,2.0080188255,2.2356253391 H,0,1.2951667286,3.4300385465,2.2410440801 C,0,-0.9760280907,1.9630547726,2.1537804721 H,0,-1.7869832698,1.2860843897,2.3582447294 H,0,-1.2220056948,2.9961947192,2.3153424347 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0176 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8657 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.8544 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.814 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 100.5703 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 96.439 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.197 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.4988 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 118.1882 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.8798 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 101.8395 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8213 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5737 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.43 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 101.8558 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 100.5736 calculate D2E/DX2 analytically ! ! A18 A(6,9,13) 96.4205 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 119.017 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 118.8697 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 113.818 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 118.1988 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 120.4898 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 118.1949 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 101.8489 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5661 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4443 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 119.0107 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 118.8651 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8245 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 18.0961 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 177.7864 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 164.5062 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -35.8035 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -91.22 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) 68.4702 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) -54.983 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -177.8856 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 66.3554 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,10) -177.8967 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 59.2007 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -56.5582 calculate D2E/DX2 analytically ! ! D13 D(5,1,14,10) 66.3558 calculate D2E/DX2 analytically ! ! D14 D(5,1,14,15) -56.5468 calculate D2E/DX2 analytically ! ! D15 D(5,1,14,16) -172.3057 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -177.7691 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 35.7962 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) -68.4626 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -18.0771 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,8) -164.5118 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,9) 91.2294 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,10) 54.9836 calculate D2E/DX2 analytically ! ! D23 D(2,6,9,12) 177.8984 calculate D2E/DX2 analytically ! ! D24 D(2,6,9,13) -66.3541 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 177.8831 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -59.2021 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,13) 56.5454 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -66.3634 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 56.5514 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,13) 172.2989 calculate D2E/DX2 analytically ! ! D31 D(6,9,10,11) 91.2228 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,14) -68.4669 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) -18.0981 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,14) -177.7878 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) -164.5233 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,14) 35.787 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,1) 68.4629 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 177.7674 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -35.8135 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,1) -91.2276 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,15) 18.077 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,16) 164.496 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046033 2.026209 0.135540 2 6 0 0.026337 2.858055 -0.161330 3 1 0 -0.158136 3.914577 -0.246193 4 1 0 -2.046976 2.390815 -0.015929 5 1 0 -0.941152 0.968732 -0.021792 6 6 0 1.330231 2.435695 0.065622 7 1 0 2.141097 3.112751 -0.138943 8 1 0 1.576448 1.402574 -0.095673 9 6 0 1.400165 2.372531 2.084056 10 6 0 0.327849 1.540614 2.380911 11 1 0 0.512369 0.484119 2.465839 12 1 0 2.401120 2.008019 2.235625 13 1 0 1.295167 3.430039 2.241044 14 6 0 -0.976028 1.963055 2.153780 15 1 0 -1.786983 1.286084 2.358245 16 1 0 -1.222006 2.996195 2.315342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389272 0.000000 3 H 2.121324 1.075858 0.000000 4 H 1.075995 2.130277 2.437743 0.000000 5 H 1.074250 2.127216 3.056383 1.801444 0.000000 6 C 2.412302 1.389258 2.121216 3.378490 2.705329 7 H 3.378419 2.130160 2.437396 4.251621 3.756435 8 H 2.705511 2.127341 3.056402 3.756618 2.555775 9 C 3.146512 2.676733 3.199417 4.036465 3.447755 10 C 2.676761 2.879158 3.574012 3.479580 2.776760 11 H 3.199524 3.574048 4.424109 4.042883 2.921623 12 H 4.036527 3.479591 4.042793 5.000158 4.164953 13 H 3.447478 2.776418 2.921166 4.164592 4.022385 14 C 2.020441 2.676845 3.199572 2.457142 2.392281 15 H 2.457073 3.479580 4.042921 2.631487 2.545725 16 H 2.392358 2.776932 2.921765 2.545955 3.106715 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074233 1.801501 0.000000 9 C 2.020632 2.457363 2.392302 0.000000 10 C 2.677032 3.479820 2.776963 1.389270 0.000000 11 H 3.199779 4.043186 2.921843 2.121330 1.075845 12 H 2.457361 2.631847 2.545898 1.075989 2.130264 13 H 2.392156 2.545704 3.106441 1.074240 2.127250 14 C 3.146844 4.036688 3.448088 2.412224 1.389295 15 H 4.036675 5.000247 4.165087 3.378381 2.130215 16 H 3.448089 4.165041 4.022930 2.705223 2.127220 11 12 13 14 15 11 H 0.000000 12 H 2.437755 0.000000 13 H 3.056428 1.801472 0.000000 14 C 2.121311 3.378439 2.705177 0.000000 15 H 2.437570 4.251639 3.756318 1.075985 0.000000 16 H 3.056343 3.756313 2.555366 1.074237 1.801532 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 -0.975088 -1.207641 -0.256760 2 6 0 -1.412496 -0.002199 0.277711 3 1 0 -1.804234 -0.002744 1.279714 4 1 0 -1.297346 -2.127878 0.198299 5 1 0 -0.820777 -1.279038 -1.317469 6 6 0 -0.979114 1.204658 -0.256813 7 1 0 -1.304304 2.123737 0.198489 8 1 0 -0.824856 1.276734 -1.317467 9 6 0 0.975151 1.207596 0.256795 10 6 0 1.412569 0.002195 -0.277756 11 1 0 1.804365 0.002790 -1.279723 12 1 0 1.297480 2.127858 -0.198149 13 1 0 0.820495 1.278892 1.317451 14 6 0 0.978995 -1.204626 0.256790 15 1 0 1.304058 -2.123776 -0.198447 16 1 0 0.825006 -1.276471 1.317502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908795 4.0334384 2.4716528 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 231.7586527305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322447 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.80D-10 5.72D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.63D-11 2.81D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-12 5.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.86D-14 7.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20675 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57354 0.88003 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12130 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28949 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48868 1.61260 1.62741 1.67681 Alpha virt. eigenvalues -- 1.77713 1.95835 2.00057 2.28234 2.30812 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373124 0.438399 -0.042364 0.387643 0.397084 -0.112863 2 C 0.438399 5.303727 0.407683 -0.044462 -0.049748 0.438513 3 H -0.042364 0.407683 0.468725 -0.002377 0.002274 -0.042380 4 H 0.387643 -0.044462 -0.002377 0.471745 -0.024080 0.003385 5 H 0.397084 -0.049748 0.002274 -0.024080 0.474422 0.000553 6 C -0.112863 0.438513 -0.042380 0.003385 0.000553 5.373096 7 H 0.003386 -0.044488 -0.002378 -0.000062 -0.000042 0.387648 8 H 0.000555 -0.049723 0.002274 -0.000042 0.001856 0.397084 9 C -0.018455 -0.055809 0.000216 0.000187 0.000461 0.093241 10 C -0.055813 -0.052630 0.000010 0.001083 -0.006386 -0.055765 11 H 0.000217 0.000010 0.000004 -0.000016 0.000398 0.000214 12 H 0.000187 0.001082 -0.000016 0.000000 -0.000011 -0.010541 13 H 0.000461 -0.006394 0.000398 -0.000011 -0.000005 -0.021008 14 C 0.093384 -0.055796 0.000216 -0.010554 -0.021001 -0.018443 15 H -0.010557 0.001083 -0.000016 -0.000292 -0.000563 0.000187 16 H -0.020998 -0.006386 0.000398 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018455 -0.055813 0.000217 0.000187 2 C -0.044488 -0.049723 -0.055809 -0.052630 0.000010 0.001082 3 H -0.002378 0.002274 0.000216 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 0.000187 0.001083 -0.000016 0.000000 5 H -0.000042 0.001856 0.000461 -0.006386 0.000398 -0.000011 6 C 0.387648 0.397084 0.093241 -0.055765 0.000214 -0.010541 7 H 0.471753 -0.024075 -0.010538 0.001082 -0.000016 -0.000291 8 H -0.024075 0.474366 -0.020994 -0.006386 0.000398 -0.000563 9 C -0.010538 -0.020994 5.373109 0.438521 -0.042360 0.387647 10 C 0.001082 -0.006386 0.438521 5.303737 0.407681 -0.044465 11 H -0.000016 0.000398 -0.042360 0.407681 0.468708 -0.002375 12 H -0.000291 -0.000563 0.387647 -0.044465 -0.002375 0.471735 13 H -0.000563 0.000959 0.397090 -0.049744 0.002274 -0.024078 14 C 0.000187 0.000460 -0.112892 0.438392 -0.042366 0.003385 15 H 0.000000 -0.000011 0.003386 -0.044475 -0.002377 -0.000062 16 H -0.000011 -0.000005 0.000553 -0.049745 0.002274 -0.000042 13 14 15 16 1 C 0.000461 0.093384 -0.010557 -0.020998 2 C -0.006394 -0.055796 0.001083 -0.006386 3 H 0.000398 0.000216 -0.000016 0.000398 4 H -0.000011 -0.010554 -0.000292 -0.000563 5 H -0.000005 -0.021001 -0.000563 0.000959 6 C -0.021008 -0.018443 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000460 -0.000011 -0.000005 9 C 0.397090 -0.112892 0.003386 0.000553 10 C -0.049744 0.438392 -0.044475 -0.049745 11 H 0.002274 -0.042366 -0.002377 0.002274 12 H -0.024078 0.003385 -0.000062 -0.000042 13 H 0.474412 0.000555 -0.000042 0.001857 14 C 0.000555 5.373123 0.387644 0.397085 15 H -0.000042 0.387644 0.471742 -0.024068 16 H 0.001857 0.397085 -0.024068 0.474391 Mulliken charges: 1 1 C -0.433390 2 C -0.225061 3 H 0.207333 4 H 0.218416 5 H 0.223829 6 C -0.433381 7 H 0.218408 8 H 0.223847 9 C -0.433363 10 C -0.225097 11 H 0.207333 12 H 0.218408 13 H 0.223837 14 C -0.433379 15 H 0.218419 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 2 C -0.017728 6 C 0.008874 9 C 0.008882 10 C -0.017764 14 C 0.008881 APT charges: 1 1 C 0.084127 2 C -0.212381 3 H 0.027454 4 H 0.018025 5 H -0.009738 6 C 0.084142 7 H 0.018032 8 H -0.009697 9 C 0.084158 10 C -0.212449 11 H 0.027475 12 H 0.018046 13 H -0.009724 14 C 0.084241 15 H 0.018014 16 H -0.009725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092415 2 C -0.184927 6 C 0.092477 9 C 0.092480 10 C -0.184974 14 C 0.092530 Electronic spatial extent (au): = 569.8881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6419 ZZ= -36.8766 XY= -0.0144 XZ= -2.0256 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3226 ZZ= 2.0880 XY= -0.0144 XZ= -2.0256 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0004 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0000 XXZ= -0.0006 XZZ= -0.0001 YZZ= 0.0001 YYZ= -0.0007 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6648 YYYY= -308.1897 ZZZZ= -86.5018 XXXY= -0.0979 XXXZ= -13.2377 YYYX= -0.0270 YYYZ= -0.0171 ZZZX= -2.6566 ZZZY= -0.0055 XXYY= -111.4792 XXZZ= -73.4675 YYZZ= -68.8276 XXYZ= -0.0075 YYXZ= -4.0250 ZZXY= -0.0059 N-N= 2.317586527305D+02 E-N=-1.001858011753D+03 KE= 2.312266045282D+02 Exact polarizability: 64.162 -0.014 70.940 -5.802 -0.009 49.765 Approx polarizability: 63.869 -0.013 69.192 -7.400 -0.012 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9560 -1.1158 -0.0007 -0.0005 0.0002 2.3587 Low frequencies --- 3.3526 209.5668 395.9415 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0438974 2.5570864 0.4528313 Diagonal vibrational hyperpolarizability: -0.0028143 -0.0309396 0.0000402 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9560 209.5668 395.9415 Red. masses -- 9.8861 2.2190 6.7639 Frc consts -- 3.8970 0.0574 0.6248 IR Inten -- 5.8594 1.5752 0.0000 Raman Activ -- 0.0001 0.0000 16.9203 Depolar (P) -- 0.2586 0.7303 0.3836 Depolar (U) -- 0.4109 0.8442 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 12 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 13 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1803 422.0868 497.1380 Red. masses -- 4.3760 1.9980 1.8038 Frc consts -- 0.4530 0.2097 0.2627 IR Inten -- 0.0001 6.3532 0.0000 Raman Activ -- 17.2214 0.0003 3.8784 Depolar (P) -- 0.7500 0.7398 0.5426 Depolar (U) -- 0.8571 0.8504 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1097 574.8051 876.1808 Red. masses -- 1.5775 2.6376 1.6026 Frc consts -- 0.2592 0.5134 0.7249 IR Inten -- 1.2911 0.0000 171.5844 Raman Activ -- 0.0000 36.2118 0.0090 Depolar (P) -- 0.5919 0.7495 0.7201 Depolar (U) -- 0.7437 0.8568 0.8373 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 -0.10 0.00 0.05 0.22 0.00 -0.02 0.14 0.00 0.01 3 1 -0.36 0.00 -0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 4 1 0.00 -0.03 -0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 5 1 0.19 0.27 0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 0.03 -0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 8 1 0.19 -0.27 0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 10 6 -0.10 0.00 0.05 -0.22 0.00 0.02 0.15 0.00 0.02 11 1 -0.36 0.00 -0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 12 1 0.00 -0.03 -0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 13 1 0.19 0.27 0.01 0.11 0.11 0.09 0.15 0.03 0.03 14 6 0.05 -0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 0.03 -0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 16 1 0.19 -0.27 0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6716 905.1655 909.6292 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5704 0.5581 IR Inten -- 0.1591 30.2143 0.0002 Raman Activ -- 9.7435 0.0000 0.7418 Depolar (P) -- 0.7222 0.3137 0.7500 Depolar (U) -- 0.8387 0.4776 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 0.42 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 4 1 0.32 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.32 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.19 -0.07 9 6 -0.01 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 10 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 12 1 -0.30 -0.02 -0.15 -0.42 0.02 -0.17 0.21 0.11 0.25 13 1 0.13 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 15 1 -0.30 0.02 -0.15 0.42 0.02 0.17 -0.21 0.11 -0.25 16 1 0.13 -0.06 0.04 0.18 0.03 0.05 0.29 -0.19 0.07 13 14 15 A A A Frequencies -- 1019.1424 1087.1426 1097.1177 Red. masses -- 1.2973 1.9466 1.2733 Frc consts -- 0.7939 1.3555 0.9030 IR Inten -- 3.4767 0.0001 38.4124 Raman Activ -- 0.0000 36.4021 0.0001 Depolar (P) -- 0.1800 0.1282 0.0925 Depolar (U) -- 0.3051 0.2273 0.1694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 0.00 0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 4 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 5 1 0.24 0.29 0.10 -0.03 0.09 -0.01 0.24 0.08 0.05 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4008 1135.3440 1137.2918 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.2939 2.7759 Raman Activ -- 3.5605 0.0000 0.0000 Depolar (P) -- 0.7500 0.1838 0.3557 Depolar (U) -- 0.8571 0.3105 0.5247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 4 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 5 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 6 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 8 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 9 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 11 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9046 1221.9743 1247.3195 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9768 12.5891 7.7122 Depolar (P) -- 0.6644 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 5 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 7 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 -0.34 -0.07 -0.09 8 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 9 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 10 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.07 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1148 1367.7768 1391.5667 Red. masses -- 1.3422 1.4596 1.8723 Frc consts -- 1.2697 1.6088 2.1362 IR Inten -- 6.2030 2.9378 0.0000 Raman Activ -- 0.0000 0.0000 23.8907 Depolar (P) -- 0.7383 0.4542 0.2107 Depolar (U) -- 0.8495 0.6246 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 4 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 12 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8080 1414.4181 1575.1753 Red. masses -- 1.3656 1.9623 1.4008 Frc consts -- 1.6037 2.3129 2.0477 IR Inten -- 0.0000 1.1716 4.9108 Raman Activ -- 26.1192 0.0005 0.0000 Depolar (P) -- 0.7500 0.7459 0.6831 Depolar (U) -- 0.8571 0.8545 0.8117 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 4 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 12 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9262 1677.6928 1679.4562 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3747 2.0326 IR Inten -- 0.0000 0.1997 11.5361 Raman Activ -- 18.3216 0.0001 0.0026 Depolar (P) -- 0.7500 0.7227 0.7465 Depolar (U) -- 0.8571 0.8391 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 4 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.31 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.04 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 11 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 12 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.33 13 1 -0.08 -0.26 0.01 -0.10 -0.34 0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6921 1731.9589 3299.2157 Red. masses -- 1.2185 2.5157 1.0604 Frc consts -- 2.0280 4.4462 6.8008 IR Inten -- 0.0016 0.0000 19.0022 Raman Activ -- 18.7413 3.3354 0.0397 Depolar (P) -- 0.7470 0.7500 0.6923 Depolar (U) -- 0.8552 0.8571 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 4 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.33 -0.17 5 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.27 6 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 7 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.31 -0.16 8 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 9 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 12 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.11 0.31 -0.16 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.11 -0.33 -0.17 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.26 34 35 36 A A A Frequencies -- 3299.7023 3304.0104 3306.0623 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0134 0.0023 42.1290 Raman Activ -- 48.6367 148.9119 0.0041 Depolar (P) -- 0.7499 0.2692 0.4586 Depolar (U) -- 0.8571 0.4242 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 4 1 0.11 0.31 -0.16 -0.10 -0.29 0.15 -0.11 -0.31 0.16 5 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 0.05 -0.01 -0.33 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.11 0.33 0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 8 1 0.05 0.01 -0.33 0.04 0.01 -0.23 -0.06 -0.02 0.33 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 12 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 13 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 0.06 -0.02 -0.34 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.11 -0.31 -0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 -0.06 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.8849 3319.4694 3372.5162 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4694 IR Inten -- 26.5600 0.0107 6.2513 Raman Activ -- 0.1436 320.0280 0.0035 Depolar (P) -- 0.1184 0.1413 0.6611 Depolar (U) -- 0.2117 0.2477 0.7960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.23 0.00 0.59 -0.20 0.00 0.51 0.00 0.00 0.00 4 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 5 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1411 3378.5059 3383.0186 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4891 7.4996 IR Inten -- 0.0019 0.0006 43.2769 Raman Activ -- 124.2721 93.7773 0.0061 Depolar (P) -- 0.6448 0.7472 0.6445 Depolar (U) -- 0.7840 0.8553 0.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 0.01 0.02 -0.04 0.01 0.02 -0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 -0.06 0.00 0.16 0.01 0.00 -0.02 -0.06 0.00 0.16 4 1 -0.11 -0.32 0.15 -0.08 -0.24 0.11 -0.09 -0.26 0.13 5 1 -0.07 0.03 0.40 -0.05 0.02 0.32 -0.06 0.03 0.36 6 6 0.01 -0.02 -0.03 -0.01 0.02 0.05 0.01 -0.02 -0.04 7 1 -0.08 0.25 0.12 0.11 -0.31 -0.15 -0.09 0.27 0.13 8 1 -0.05 -0.02 0.30 0.06 0.03 -0.42 -0.06 -0.03 0.36 9 6 -0.01 -0.02 0.05 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 0.06 0.00 -0.16 -0.01 0.00 0.02 -0.06 0.00 0.16 12 1 0.11 0.32 -0.15 0.08 0.24 -0.11 -0.09 -0.27 0.13 13 1 0.07 -0.03 -0.39 0.05 -0.02 -0.32 -0.06 0.03 0.36 14 6 -0.01 0.02 0.03 0.01 -0.02 -0.05 0.01 -0.02 -0.04 15 1 0.08 -0.24 -0.12 -0.11 0.32 0.15 -0.09 0.27 0.13 16 1 0.05 0.02 -0.29 -0.06 -0.03 0.42 -0.06 -0.03 0.37 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11448 447.44484 730.17585 X 0.99990 -0.00099 -0.01381 Y 0.00099 1.00000 -0.00002 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19357 0.11862 Rotational constants (GHZ): 4.59088 4.03344 2.47165 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.5 (Joules/Mol) 95.77162 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.67 603.11 607.29 715.27 (Kelvin) 759.83 827.02 1260.63 1261.33 1302.33 1308.75 1466.32 1564.15 1578.51 1593.30 1633.50 1636.31 1676.04 1758.15 1794.61 1823.09 1967.92 2002.15 2031.27 2035.03 2266.32 2310.57 2413.82 2416.36 2418.14 2491.90 4746.83 4747.53 4753.73 4756.68 4772.25 4775.97 4852.29 4860.39 4860.91 4867.40 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814225D-57 -57.089256 -131.452869 Total V=0 0.129345D+14 13.111748 30.190916 Vib (Bot) 0.217149D-69 -69.663242 -160.405544 Vib (Bot) 1 0.947911D+00 -0.023232 -0.053494 Vib (Bot) 2 0.451492D+00 -0.345350 -0.795198 Vib (Bot) 3 0.419150D+00 -0.377631 -0.869527 Vib (Bot) 4 0.415339D+00 -0.381598 -0.878661 Vib (Bot) 5 0.331437D+00 -0.479598 -1.104316 Vib (Bot) 6 0.303366D+00 -0.518033 -1.192816 Vib (Bot) 7 0.266480D+00 -0.574335 -1.322455 Vib (V=0) 0.344954D+01 0.537761 1.238242 Vib (V=0) 1 0.157170D+01 0.196369 0.452156 Vib (V=0) 2 0.117368D+01 0.069550 0.160144 Vib (V=0) 3 0.115245D+01 0.061621 0.141887 Vib (V=0) 4 0.115000D+01 0.060700 0.139766 Vib (V=0) 5 0.109988D+01 0.041344 0.095197 Vib (V=0) 6 0.108483D+01 0.035363 0.081427 Vib (V=0) 7 0.106658D+01 0.027993 0.064456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108189 11.762041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018783 -0.000031608 0.000024938 2 6 0.000032897 0.000004470 -0.000000276 3 1 -0.000007967 -0.000008045 -0.000003991 4 1 0.000009541 0.000015521 0.000000267 5 1 -0.000004645 0.000002618 0.000000781 6 6 -0.000025753 0.000002081 -0.000002331 7 1 0.000001712 -0.000000836 0.000007587 8 1 -0.000004252 -0.000000767 -0.000009485 9 6 -0.000005774 -0.000000502 0.000034275 10 6 0.000026062 0.000036129 -0.000028664 11 1 0.000006103 0.000000827 0.000003030 12 1 -0.000002907 -0.000010953 -0.000009524 13 1 0.000005627 -0.000003403 0.000016152 14 6 0.000007980 -0.000006172 -0.000038414 15 1 -0.000003686 0.000001721 0.000009600 16 1 -0.000016157 -0.000001081 -0.000003946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038414 RMS 0.000015120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032919 RMS 0.000008438 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 --- -0.07446 0.00547 0.01089 0.01453 0.01663 Eigenvalues --- 0.02072 0.02901 0.03079 0.04508 0.04661 Eigenvalues --- 0.04988 0.05229 0.06163 0.06298 0.06415 Eigenvalues --- 0.06666 0.06715 0.06840 0.07156 0.08321 Eigenvalues --- 0.08362 0.08702 0.10410 0.12711 0.13929 Eigenvalues --- 0.16251 0.17255 0.18089 0.36651 0.38834 Eigenvalues --- 0.38928 0.39060 0.39133 0.39256 0.39261 Eigenvalues --- 0.39640 0.39718 0.39823 0.39824 0.47160 Eigenvalues --- 0.51471 0.54400 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R1 R10 1 0.55169 -0.55167 0.14749 0.14748 -0.14748 R6 D2 D34 D38 D16 1 -0.14746 0.11272 0.11267 0.11265 0.11260 Angle between quadratic step and forces= 64.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017254 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00001 0.00000 -0.00001 -0.00001 2.62534 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R4 3.81808 -0.00003 0.00000 -0.00002 -0.00002 3.81806 R5 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R6 2.62532 -0.00002 0.00000 0.00002 0.00002 2.62534 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81844 0.00001 0.00000 -0.00038 -0.00038 3.81806 R10 2.62534 -0.00003 0.00000 0.00000 0.00000 2.62534 R11 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62539 0.00001 0.00000 -0.00005 -0.00005 2.62534 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.07725 0.00000 0.00000 -0.00017 -0.00017 2.07707 A2 2.07460 0.00000 0.00000 0.00015 0.00015 2.07474 A3 1.77770 -0.00001 0.00000 -0.00007 -0.00007 1.77762 A4 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A5 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A6 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A7 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A8 2.10310 -0.00001 0.00000 0.00004 0.00004 2.10314 A9 2.06277 0.00001 0.00000 0.00005 0.00005 2.06283 A10 2.07709 0.00001 0.00000 -0.00001 -0.00001 2.07707 A11 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A12 1.77744 0.00001 0.00000 0.00019 0.00019 1.77762 A13 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A14 1.75534 -0.00001 0.00000 -0.00006 -0.00006 1.75528 A15 1.68302 0.00000 0.00000 0.00014 0.00014 1.68316 A16 1.77772 -0.00002 0.00000 -0.00010 -0.00010 1.77762 A17 1.75534 0.00001 0.00000 -0.00006 -0.00006 1.75528 A18 1.68286 0.00001 0.00000 0.00031 0.00031 1.68316 A19 2.07724 0.00000 0.00000 -0.00016 -0.00016 2.07707 A20 2.07467 0.00000 0.00000 0.00008 0.00008 2.07474 A21 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A22 2.06296 -0.00001 0.00000 -0.00013 -0.00013 2.06283 A23 2.10294 0.00002 0.00000 0.00020 0.00020 2.10314 A24 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A25 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A26 1.75521 0.00000 0.00000 0.00007 0.00007 1.75528 A27 1.68327 0.00000 0.00000 -0.00011 -0.00011 1.68316 A28 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A29 2.07459 0.00000 0.00000 0.00016 0.00016 2.07474 A30 1.98661 -0.00001 0.00000 -0.00010 -0.00010 1.98651 D1 0.31584 0.00000 0.00000 -0.00027 -0.00027 0.31556 D2 3.10296 0.00000 0.00000 -0.00027 -0.00027 3.10268 D3 2.87118 0.00000 0.00000 -0.00014 -0.00014 2.87103 D4 -0.62489 0.00000 0.00000 -0.00014 -0.00014 -0.62503 D5 -1.59209 0.00000 0.00000 -0.00015 -0.00015 -1.59224 D6 1.19503 0.00000 0.00000 -0.00016 -0.00016 1.19487 D7 -0.95963 0.00000 0.00000 0.00014 0.00014 -0.95950 D8 -3.10469 0.00000 0.00000 0.00016 0.00016 -3.10453 D9 1.15812 0.00001 0.00000 0.00027 0.00027 1.15839 D10 -3.10488 0.00001 0.00000 0.00035 0.00035 -3.10453 D11 1.03325 0.00001 0.00000 0.00037 0.00037 1.03362 D12 -0.98713 0.00001 0.00000 0.00049 0.00049 -0.98664 D13 1.15813 0.00000 0.00000 0.00027 0.00027 1.15839 D14 -0.98693 0.00000 0.00000 0.00029 0.00029 -0.98664 D15 -3.00730 0.00001 0.00000 0.00040 0.00040 -3.00690 D16 -3.10266 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D17 0.62476 0.00001 0.00000 0.00027 0.00027 0.62503 D18 -1.19490 0.00000 0.00000 0.00002 0.00002 -1.19487 D19 -0.31551 0.00000 0.00000 -0.00006 -0.00006 -0.31556 D20 -2.87127 0.00001 0.00000 0.00024 0.00024 -2.87103 D21 1.59225 0.00000 0.00000 -0.00001 -0.00001 1.59224 D22 0.95965 0.00000 0.00000 -0.00015 -0.00015 0.95950 D23 3.10491 -0.00001 0.00000 -0.00038 -0.00038 3.10453 D24 -1.15810 0.00000 0.00000 -0.00030 -0.00030 -1.15839 D25 3.10465 0.00000 0.00000 -0.00011 -0.00011 3.10453 D26 -1.03327 0.00000 0.00000 -0.00034 -0.00034 -1.03362 D27 0.98690 0.00000 0.00000 -0.00026 -0.00026 0.98664 D28 -1.15826 0.00000 0.00000 -0.00013 -0.00013 -1.15839 D29 0.98701 0.00000 0.00000 -0.00037 -0.00037 0.98664 D30 3.00718 0.00000 0.00000 -0.00028 -0.00028 3.00690 D31 1.59214 0.00001 0.00000 0.00011 0.00011 1.59224 D32 -1.19497 0.00000 0.00000 0.00010 0.00010 -1.19487 D33 -0.31587 0.00001 0.00000 0.00031 0.00031 -0.31556 D34 -3.10298 0.00001 0.00000 0.00030 0.00030 -3.10268 D35 -2.87147 0.00001 0.00000 0.00044 0.00044 -2.87103 D36 0.62460 0.00001 0.00000 0.00043 0.00043 0.62503 D37 1.19490 0.00001 0.00000 -0.00003 -0.00003 1.19487 D38 3.10263 0.00001 0.00000 0.00006 0.00006 3.10268 D39 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 D40 -1.59222 0.00001 0.00000 -0.00002 -0.00002 -1.59224 D41 0.31550 0.00001 0.00000 0.00006 0.00006 0.31556 D42 2.87100 0.00001 0.00000 0.00004 0.00004 2.87103 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.052913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,12) 1.076 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0758 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0176 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8657 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.8544 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.814 -DE/DX = 0.0 ! ! A5 A(4,1,14) 100.5703 -DE/DX = 0.0 ! ! A6 A(5,1,14) 96.439 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.197 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.4988 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.1882 -DE/DX = 0.0 ! ! A10 A(2,6,7) 119.0083 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.8798 -DE/DX = 0.0 ! ! A12 A(2,6,9) 101.8395 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5737 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.43 -DE/DX = 0.0 ! ! A16 A(6,9,10) 101.8558 -DE/DX = 0.0 ! ! A17 A(6,9,12) 100.5736 -DE/DX = 0.0 ! ! A18 A(6,9,13) 96.4205 -DE/DX = 0.0 ! ! A19 A(10,9,12) 119.017 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.8697 -DE/DX = 0.0 ! ! A21 A(12,9,13) 113.818 -DE/DX = 0.0 ! ! A22 A(9,10,11) 118.1988 -DE/DX = 0.0 ! ! A23 A(9,10,14) 120.4898 -DE/DX = 0.0 ! ! A24 A(11,10,14) 118.1949 -DE/DX = 0.0 ! ! A25 A(1,14,10) 101.8489 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5661 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4443 -DE/DX = 0.0 ! ! A28 A(10,14,15) 119.0107 -DE/DX = 0.0 ! ! A29 A(10,14,16) 118.8651 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8245 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 18.0961 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 177.7864 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 164.5062 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -35.8035 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -91.22 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) 68.4702 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) -54.983 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -177.8856 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 66.3554 -DE/DX = 0.0 ! ! D10 D(4,1,14,10) -177.8967 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 59.2007 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -56.5582 -DE/DX = 0.0 ! ! D13 D(5,1,14,10) 66.3558 -DE/DX = 0.0 ! ! D14 D(5,1,14,15) -56.5468 -DE/DX = 0.0 ! ! D15 D(5,1,14,16) -172.3057 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.7691 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 35.7962 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -68.4626 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -18.0771 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) -164.5118 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 91.2294 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) 54.9836 -DE/DX = 0.0 ! ! D23 D(2,6,9,12) 177.8984 -DE/DX = 0.0 ! ! D24 D(2,6,9,13) -66.3541 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 177.8831 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -59.2021 -DE/DX = 0.0 ! ! D27 D(7,6,9,13) 56.5454 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -66.3634 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 56.5514 -DE/DX = 0.0 ! ! D30 D(8,6,9,13) 172.2989 -DE/DX = 0.0 ! ! D31 D(6,9,10,11) 91.2228 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) -68.4669 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -18.0981 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) -177.7878 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -164.5233 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 35.787 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) 68.4629 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.7674 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -35.8135 -DE/DX = 0.0 ! ! D40 D(11,10,14,1) -91.2276 -DE/DX = 0.0 ! ! D41 D(11,10,14,15) 18.077 -DE/DX = 0.0 ! ! 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IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 22:08:24 2013.