Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4528. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_chair_TS.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Guess TS -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.47106 2.13403 4.25731 H 0.53477 2.14144 4.62221 C -1.52419 2.51944 5.09773 C -0.73529 1.73891 2.93898 H -1.74112 1.73149 2.57409 H 0.0688 1.44464 2.29731 H -2.53002 2.51202 4.73283 H -1.32245 2.82112 6.1043 C -1.8096 0.07757 4.47624 H -2.81633 0.0777 4.11375 C -1.54308 0.43615 5.80451 C -0.75758 -0.28117 3.62272 H 0.24915 -0.28129 3.98521 H -0.96107 -0.55495 2.60855 H -0.53636 0.43602 6.167 H -2.34632 0.71005 6.45619 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.03D+00. Add virtual bond connecting atoms H14 and H6 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.1328 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2707 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4014 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.4014 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 86.4849 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 120.0 calculate D2E/DX2 analytically ! ! A8 A(7,3,11) 95.447 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 88.0737 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 88.1339 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 95.3326 calculate D2E/DX2 analytically ! ! A15 A(6,4,12) 86.5387 calculate D2E/DX2 analytically ! ! A16 A(4,6,14) 79.5802 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A19 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 86.5272 calculate D2E/DX2 analytically ! ! A21 A(3,11,15) 95.7891 calculate D2E/DX2 analytically ! ! A22 A(3,11,16) 87.6908 calculate D2E/DX2 analytically ! ! A23 A(9,11,15) 120.0 calculate D2E/DX2 analytically ! ! A24 A(9,11,16) 120.0 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 120.0 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 87.7442 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 95.6748 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 86.5876 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A32 A(6,14,12) 79.5336 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -85.7361 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) -180.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 94.2639 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,12) 84.9191 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,12) -95.0809 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -59.905 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,15) 59.9188 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,16) 179.845 calculate D2E/DX2 analytically ! ! D16 D(7,3,11,9) 59.9203 calculate D2E/DX2 analytically ! ! D17 D(7,3,11,15) 179.7442 calculate D2E/DX2 analytically ! ! D18 D(7,3,11,16) -60.3297 calculate D2E/DX2 analytically ! ! D19 D(8,3,11,9) 179.877 calculate D2E/DX2 analytically ! ! D20 D(8,3,11,15) -60.2992 calculate D2E/DX2 analytically ! ! D21 D(8,3,11,16) 59.627 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) 110.2846 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,14) -69.7154 calculate D2E/DX2 analytically ! ! D24 D(12,4,6,14) 24.4474 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,9) 59.6342 calculate D2E/DX2 analytically ! ! D26 D(1,4,12,13) -60.2955 calculate D2E/DX2 analytically ! ! D27 D(1,4,12,14) 179.8744 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,9) -60.326 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,13) 179.7442 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,14) 59.9141 calculate D2E/DX2 analytically ! ! D31 D(6,4,12,9) 179.8428 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,13) 59.9131 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,14) -59.917 calculate D2E/DX2 analytically ! ! D34 D(4,6,14,12) -56.8608 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,3) -85.3167 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,16) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,9,11,3) 94.6833 calculate D2E/DX2 analytically ! ! D39 D(12,9,11,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,9,11,16) 180.0 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,4) 84.7486 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,4) -95.2514 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,14) -180.0 calculate D2E/DX2 analytically ! ! D47 D(4,12,14,6) 24.45 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) 109.8639 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,6) -70.1361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471060 2.134027 4.257312 2 1 0 0.534772 2.141442 4.622207 3 6 0 -1.524189 2.519437 5.097728 4 6 0 -0.735286 1.738907 2.938985 5 1 0 -1.741117 1.731492 2.574089 6 1 0 0.068802 1.444638 2.297309 7 1 0 -2.530021 2.512022 4.732832 8 1 0 -1.322446 2.821120 6.104299 9 6 0 -1.809598 0.077571 4.476238 10 1 0 -2.816326 0.077696 4.113748 11 6 0 -1.543084 0.436147 5.804514 12 6 0 -0.757581 -0.281167 3.622723 13 1 0 0.249147 -0.281292 3.985212 14 1 0 -0.961071 -0.554947 2.608555 15 1 0 -0.536356 0.436022 6.167003 16 1 0 -2.346322 0.710052 6.456191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 C 1.401400 2.146700 2.427296 0.000000 5 H 2.146700 3.089097 2.652671 1.070000 0.000000 6 H 2.146700 2.471400 3.396345 1.070000 1.853294 7 H 2.146700 3.089097 1.070000 2.652671 2.427296 8 H 2.146700 2.471400 1.070000 3.396345 3.718193 9 C 2.463458 3.126810 2.535826 2.505460 2.521570 10 H 3.122401 3.968304 2.932564 2.910399 2.502332 11 C 2.534930 2.936556 2.200000 3.249766 3.486084 12 C 2.513556 2.922017 3.256794 2.132767 2.473413 13 H 2.535054 2.521306 3.496640 2.478892 3.162866 14 H 3.192036 3.682778 3.995613 2.328504 2.416085 15 H 2.556249 2.538142 2.541610 3.486716 4.004838 16 H 3.221706 3.703117 2.407322 4.003089 4.059598 6 7 8 9 10 6 H 0.000000 7 H 3.718193 0.000000 8 H 4.280590 1.853294 0.000000 9 C 3.185121 2.551744 3.227221 0.000000 10 H 3.673139 2.528078 3.704098 1.070000 0.000000 11 C 3.989451 2.536100 2.413845 1.401400 2.146700 12 C 2.327668 3.489382 4.012665 1.401400 2.146700 13 H 2.420822 4.010649 4.072517 2.146700 3.089097 14 H 2.270651 4.047278 4.873259 2.146700 2.471400 15 H 4.044510 3.215792 2.512083 2.146700 3.089097 16 H 4.865054 2.500162 2.372501 2.146700 2.471400 11 12 13 14 15 11 C 0.000000 12 C 2.427296 0.000000 13 H 2.652671 1.070000 0.000000 14 H 3.396345 1.070000 1.853294 0.000000 15 H 1.070000 2.652671 2.427296 3.718193 0.000000 16 H 1.070000 3.396345 3.718193 4.280590 1.853294 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 0.028664 -1.152057 0.438453 2 1 0 0.034238 -1.305166 1.497427 3 6 0 1.238606 -1.041221 -0.259886 4 6 0 -1.188578 -1.062363 -0.250167 5 1 0 -1.194152 -0.909254 -1.309142 6 1 0 -2.112396 -1.146989 0.283030 7 1 0 1.233032 -0.888112 -1.318861 8 1 0 2.167998 -1.109704 0.265890 9 6 0 -0.026429 1.149228 -0.438860 10 1 0 -0.027097 1.296127 -1.498728 11 6 0 1.186893 1.095755 0.260363 12 6 0 -1.238877 1.010304 0.250047 13 1 0 -1.238209 0.863405 1.309915 14 1 0 -2.165275 1.051132 -0.283825 15 1 0 1.187561 0.948856 1.320231 16 1 0 2.112623 1.201826 -0.265634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099798 4.3421070 2.6333037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9757293092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724757. 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) = -231.547696266 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0013 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=4701128. 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= 7.83D-02 1.53D-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= 5.18D-03 2.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-05 2.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-09 8.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-11 7.53D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-14 4.81D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 304 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17177 -11.17100 -11.16911 -11.16826 -11.15276 Alpha occ. eigenvalues -- -11.15217 -1.10646 -1.01911 -0.95446 -0.86318 Alpha occ. eigenvalues -- -0.76683 -0.75996 -0.65605 -0.63305 -0.61623 Alpha occ. eigenvalues -- -0.57262 -0.54465 -0.51813 -0.50647 -0.50272 Alpha occ. eigenvalues -- -0.49247 -0.28312 -0.26883 Alpha virt. eigenvalues -- 0.14596 0.19442 0.25732 0.27241 0.27355 Alpha virt. eigenvalues -- 0.29849 0.32223 0.33258 0.37116 0.37863 Alpha virt. eigenvalues -- 0.38497 0.38816 0.43194 0.52183 0.54954 Alpha virt. eigenvalues -- 0.55543 0.60898 0.89072 0.89909 0.93046 Alpha virt. eigenvalues -- 0.95197 0.95928 1.00833 1.04506 1.05225 Alpha virt. eigenvalues -- 1.05734 1.08139 1.11354 1.15803 1.19214 Alpha virt. eigenvalues -- 1.22261 1.28024 1.30276 1.33794 1.35430 Alpha virt. eigenvalues -- 1.35448 1.38176 1.41800 1.42261 1.43112 Alpha virt. eigenvalues -- 1.48793 1.58656 1.59236 1.67618 1.74376 Alpha virt. eigenvalues -- 1.81563 1.85383 2.14628 2.18507 2.30092 Alpha virt. eigenvalues -- 2.76261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.421990 0.406342 0.481531 0.456296 -0.050484 -0.047107 2 H 0.406342 0.441525 -0.033884 -0.035151 0.001601 -0.000973 3 C 0.481531 -0.033884 5.371013 -0.107857 0.001709 0.002860 4 C 0.456296 -0.035151 -0.107857 5.407520 0.400893 0.391903 5 H -0.050484 0.001601 0.001709 0.400893 0.455204 -0.017664 6 H -0.047107 -0.000973 0.002860 0.391903 -0.017664 0.451704 7 H -0.051507 0.001611 0.400987 0.001583 0.001468 0.000023 8 H -0.047485 -0.001026 0.391904 0.002850 0.000026 -0.000050 9 C -0.150922 0.001264 -0.075263 -0.082630 -0.003761 0.000811 10 H 0.001280 0.000007 0.000352 0.000278 0.000706 0.000012 11 C -0.075784 0.000379 0.025977 -0.017885 0.000604 0.000105 12 C -0.081254 0.000324 -0.017413 0.043449 -0.014511 -0.011085 13 H -0.003475 0.000693 0.000582 -0.014118 0.000806 -0.000367 14 H 0.000839 0.000011 0.000101 -0.011168 -0.000359 -0.002001 15 H -0.003189 0.000571 -0.010732 0.000570 0.000007 -0.000005 16 H 0.000501 0.000009 -0.006816 0.000082 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.051507 -0.047485 -0.150922 0.001280 -0.075784 -0.081254 2 H 0.001611 -0.001026 0.001264 0.000007 0.000379 0.000324 3 C 0.400987 0.391904 -0.075263 0.000352 0.025977 -0.017413 4 C 0.001583 0.002850 -0.082630 0.000278 -0.017885 0.043449 5 H 0.001468 0.000026 -0.003761 0.000706 0.000604 -0.014511 6 H 0.000023 -0.000050 0.000811 0.000012 0.000105 -0.011085 7 H 0.457428 -0.018339 -0.003307 0.000591 -0.010970 0.000560 8 H -0.018339 0.452314 0.000537 0.000010 -0.006612 0.000074 9 C -0.003307 0.000537 5.423881 0.406289 0.481834 0.456113 10 H 0.000591 0.000010 0.406289 0.441544 -0.033874 -0.035212 11 C -0.010970 -0.006612 0.481834 -0.033874 5.371629 -0.107725 12 C 0.000560 0.000074 0.456113 -0.035212 -0.107725 5.405101 13 H 0.000007 -0.000004 -0.050436 0.001600 0.001691 0.400692 14 H -0.000005 0.000001 -0.047204 -0.000966 0.002861 0.391886 15 H 0.000583 -0.000197 -0.051531 0.001613 0.401008 0.001556 16 H -0.000216 -0.001332 -0.047578 -0.001024 0.392059 0.002851 13 14 15 16 1 C -0.003475 0.000839 -0.003189 0.000501 2 H 0.000693 0.000011 0.000571 0.000009 3 C 0.000582 0.000101 -0.010732 -0.006816 4 C -0.014118 -0.011168 0.000570 0.000082 5 H 0.000806 -0.000359 0.000007 -0.000004 6 H -0.000367 -0.002001 -0.000005 0.000000 7 H 0.000007 -0.000005 0.000583 -0.000216 8 H -0.000004 0.000001 -0.000197 -0.001332 9 C -0.050436 -0.047204 -0.051531 -0.047578 10 H 0.001600 -0.000966 0.001613 -0.001024 11 C 0.001691 0.002861 0.401008 0.392059 12 C 0.400692 0.391886 0.001556 0.002851 13 H 0.454621 -0.017668 0.001473 0.000025 14 H -0.017668 0.451871 0.000023 -0.000050 15 H 0.001473 0.000023 0.457341 -0.018317 16 H 0.000025 -0.000050 -0.018317 0.452622 Mulliken charges: 1 1 C -0.257571 2 H 0.216696 3 C -0.425050 4 C -0.436615 5 H 0.223761 6 H 0.231832 7 H 0.219504 8 H 0.227332 9 C -0.258098 10 H 0.216794 11 C -0.425297 12 C -0.435406 13 H 0.223877 14 H 0.231830 15 H 0.219227 16 H 0.227187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040875 3 C 0.021786 4 C 0.018977 9 C -0.041305 11 C 0.021117 12 C 0.020300 APT charges: 1 1 C -0.484134 2 H 0.453995 3 C -0.836450 4 C -0.825068 5 H 0.353584 6 H 0.486228 7 H 0.354918 8 H 0.496206 9 C -0.482164 10 H 0.452963 11 C -0.837190 12 C -0.824708 13 H 0.355207 14 H 0.486136 15 H 0.356008 16 H 0.494467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030139 3 C 0.014674 4 C 0.014744 9 C -0.029200 11 C 0.013286 12 C 0.016635 Electronic spatial extent (au): = 550.3952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0698 Y= -0.0007 Z= 0.0013 Tot= 0.0698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3939 YY= -48.0779 ZZ= -35.4618 XY= 0.2584 XZ= 0.0107 YZ= -0.8238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2506 YY= -8.4334 ZZ= 4.1827 XY= 0.2584 XZ= 0.0107 YZ= -0.8238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0503 YYY= -0.0033 ZZZ= 0.0106 XYY= 0.2677 XXY= -0.0274 XXZ= 0.0054 XZZ= -0.0571 YZZ= 0.0176 YYZ= 0.0673 XYZ= 0.0192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.4867 YYYY= -379.4287 ZZZZ= -93.8511 XXXY= 1.0653 XXXZ= 0.2768 YYYX= 1.0765 YYYZ= -3.8136 ZZZX= 0.0232 ZZZY= -1.8691 XXYY= -114.1144 XXZZ= -69.7272 YYZZ= -70.6259 XXYZ= -4.2033 YYXZ= -0.1106 ZZXY= 0.0985 N-N= 2.339757293092D+02 E-N=-1.006186519641D+03 KE= 2.312384783657D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.599 0.327 60.939 -0.125 4.642 51.950 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 -0.021174715 0.097519398 -0.031457011 2 1 0.001775692 -0.000282094 0.000718140 3 6 0.049526559 -0.033586862 -0.008124332 4 6 0.025512828 -0.022927921 0.045283768 5 1 0.002892525 0.009503917 -0.007302530 6 1 -0.000348104 0.013711914 -0.008774235 7 1 -0.000161502 0.010159718 0.001166722 8 1 -0.002915803 0.011454411 -0.001535499 9 6 0.015167950 -0.092752923 0.047621676 10 1 -0.001749725 0.000264233 -0.000762441 11 6 -0.027702018 0.012826463 -0.051879372 12 6 -0.041700471 0.038982933 -0.000026366 13 1 0.000048469 -0.011961217 -0.000828182 14 1 0.002570601 -0.015819940 0.002472416 15 1 -0.002571602 -0.007330157 0.006290922 16 1 0.000829317 -0.009761873 0.007136325 ------------------------------------------------------------------- Cartesian Forces: Max 0.097519398 RMS 0.027812601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042561669 RMS 0.011605844 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07014 0.00474 0.00908 0.01361 0.01458 Eigenvalues --- 0.01495 0.02027 0.02266 0.02826 0.03236 Eigenvalues --- 0.03671 0.03916 0.04797 0.04846 0.05160 Eigenvalues --- 0.05480 0.06043 0.06375 0.06584 0.07026 Eigenvalues --- 0.07358 0.07765 0.11903 0.13627 0.13845 Eigenvalues --- 0.14103 0.16165 0.19653 0.30560 0.34707 Eigenvalues --- 0.37212 0.40180 0.40415 0.40622 0.40694 Eigenvalues --- 0.40791 0.40852 0.40858 0.41034 0.42069 Eigenvalues --- 0.44786 0.50428 Eigenvectors required to have negative eigenvalues: R6 R9 D11 D46 D8 1 -0.51891 0.43719 0.19835 0.19695 0.17649 D43 D37 D2 R3 R13 1 0.17647 0.16364 0.16241 -0.15302 -0.15297 RFO step: Lambda0=4.966205020D-04 Lambda=-6.14407955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.06086007 RMS(Int)= 0.00255507 Iteration 2 RMS(Cart)= 0.00217895 RMS(Int)= 0.00202296 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00202296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00202296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00191 0.00000 0.00592 0.00592 2.02793 R2 2.64826 -0.03243 0.00000 -0.04560 -0.04551 2.60275 R3 2.64826 -0.01927 0.00000 -0.04049 -0.04059 2.60768 R4 2.02201 -0.00032 0.00000 0.00127 0.00127 2.02328 R5 2.02201 0.00124 0.00000 0.00358 0.00358 2.02559 R6 4.15740 0.04256 0.00000 0.03703 0.03677 4.19417 R7 2.02201 -0.00029 0.00000 0.00142 0.00142 2.02343 R8 2.02201 -0.00386 0.00000 -0.00121 -0.00132 2.02069 R9 4.03035 0.02656 0.00000 0.06758 0.06899 4.09933 R10 4.29091 0.01939 0.00000 0.14409 0.14313 4.43404 R11 2.02201 0.00190 0.00000 0.00595 0.00595 2.02795 R12 2.64826 -0.03274 0.00000 -0.04593 -0.04583 2.60243 R13 2.64826 -0.01932 0.00000 -0.04031 -0.04039 2.60787 R14 2.02201 -0.00029 0.00000 0.00132 0.00132 2.02332 R15 2.02201 0.00122 0.00000 0.00359 0.00359 2.02559 R16 2.02201 -0.00023 0.00000 0.00146 0.00146 2.02346 R17 2.02201 -0.00366 0.00000 -0.00104 -0.00116 2.02085 A1 2.09440 -0.00081 0.00000 -0.00458 -0.00403 2.09036 A2 2.09440 -0.00087 0.00000 -0.00406 -0.00356 2.09084 A3 2.09440 0.00168 0.00000 0.00864 0.00215 2.09654 A4 2.09440 0.00005 0.00000 0.00176 -0.00132 2.09307 A5 2.09440 0.00321 0.00000 0.02206 0.01460 2.10900 A6 1.50945 0.01353 0.00000 0.08830 0.08839 1.59784 A7 2.09440 -0.00326 0.00000 -0.02382 -0.02562 2.06878 A8 1.66586 -0.01093 0.00000 -0.02499 -0.02540 1.64046 A9 1.53718 0.01249 0.00000 0.08547 0.08371 1.62089 A10 2.09440 0.00133 0.00000 0.00740 0.00534 2.09974 A11 2.09440 0.00362 0.00000 0.02463 0.02261 2.11700 A12 1.53823 0.01419 0.00000 0.07670 0.07595 1.61418 A13 2.09440 -0.00496 0.00000 -0.03203 -0.03254 2.06185 A14 1.66387 -0.00588 0.00000 -0.01981 -0.01963 1.64424 A15 1.51038 0.00083 0.00000 0.03364 0.03282 1.54320 A16 1.38894 0.00359 0.00000 -0.00427 -0.00425 1.38468 A17 2.09440 -0.00093 0.00000 -0.00438 -0.00385 2.09055 A18 2.09440 -0.00101 0.00000 -0.00421 -0.00372 2.09067 A19 2.09440 0.00194 0.00000 0.00859 0.00209 2.09648 A20 1.51019 0.01319 0.00000 0.08736 0.08747 1.59766 A21 1.67183 -0.01124 0.00000 -0.02745 -0.02786 1.64397 A22 1.53049 0.01302 0.00000 0.08875 0.08698 1.61748 A23 2.09440 0.00001 0.00000 0.00166 -0.00130 2.09309 A24 2.09440 0.00328 0.00000 0.02238 0.01475 2.10915 A25 2.09440 -0.00329 0.00000 -0.02404 -0.02577 2.06863 A26 1.53143 0.01479 0.00000 0.07983 0.07909 1.61052 A27 1.66984 -0.00610 0.00000 -0.02167 -0.02154 1.64830 A28 1.51124 0.00056 0.00000 0.03260 0.03177 1.54301 A29 2.09440 0.00124 0.00000 0.00725 0.00524 2.09964 A30 2.09440 0.00365 0.00000 0.02457 0.02248 2.11687 A31 2.09440 -0.00489 0.00000 -0.03182 -0.03232 2.06208 A32 1.38812 0.00378 0.00000 -0.00333 -0.00331 1.38481 D1 3.14159 -0.00371 0.00000 -0.05372 -0.05394 3.08765 D2 0.00000 0.01347 0.00000 0.11642 0.11667 0.11667 D3 -1.49638 -0.00857 0.00000 -0.03189 -0.03230 -1.52868 D4 0.00000 -0.02203 0.00000 -0.16631 -0.16610 -0.16610 D5 3.14159 -0.00485 0.00000 0.00382 0.00451 -3.13708 D6 1.64522 -0.02689 0.00000 -0.14449 -0.14446 1.50075 D7 3.14159 0.00415 0.00000 0.05033 0.05091 -3.09068 D8 0.00000 -0.00621 0.00000 -0.05272 -0.05382 -0.05382 D9 1.48212 0.00272 0.00000 0.02883 0.02893 1.51105 D10 0.00000 0.02247 0.00000 0.16293 0.16311 0.16311 D11 3.14159 0.01212 0.00000 0.05987 0.05837 -3.08322 D12 -1.65947 0.02105 0.00000 0.14143 0.14112 -1.51835 D13 -1.04554 0.00057 0.00000 0.00166 0.00836 -1.03718 D14 1.04578 0.00180 0.00000 0.01083 0.01416 1.05994 D15 3.13889 -0.00042 0.00000 -0.00534 -0.00436 3.13453 D16 1.04581 0.00181 0.00000 0.01043 0.01388 1.05969 D17 3.13713 0.00303 0.00000 0.01959 0.01968 -3.12638 D18 -1.05295 0.00081 0.00000 0.00342 0.00116 -1.05179 D19 3.13945 -0.00051 0.00000 -0.00615 -0.00498 3.13446 D20 -1.05242 0.00072 0.00000 0.00301 0.00082 -1.05160 D21 1.04069 -0.00150 0.00000 -0.01316 -0.01770 1.02298 D22 1.92483 0.01173 0.00000 0.08051 0.08108 2.00591 D23 -1.21676 0.00138 0.00000 -0.02255 -0.02145 -1.23822 D24 0.42669 -0.00484 0.00000 -0.02550 -0.02557 0.40111 D25 1.04081 0.00178 0.00000 0.01251 0.00828 1.04909 D26 -1.05236 -0.00076 0.00000 -0.00187 -0.00399 -1.05635 D27 3.13940 0.00404 0.00000 0.02723 0.02599 -3.11780 D28 -1.05289 -0.00073 0.00000 -0.00143 -0.00360 -1.05648 D29 3.13713 -0.00327 0.00000 -0.01580 -0.01587 3.12126 D30 1.04570 0.00154 0.00000 0.01330 0.01411 1.05981 D31 3.13885 0.00409 0.00000 0.02797 0.02665 -3.11769 D32 1.04568 0.00156 0.00000 0.01359 0.01437 1.06005 D33 -1.04575 0.00636 0.00000 0.04270 0.04436 -1.00139 D34 -0.99241 0.00442 0.00000 0.05540 0.05569 -0.93671 D35 -1.48906 -0.00899 0.00000 -0.03448 -0.03488 -1.52393 D36 -3.14159 -0.00358 0.00000 -0.05293 -0.05316 3.08843 D37 0.00000 0.01346 0.00000 0.11706 0.11734 0.11734 D38 1.65254 -0.02739 0.00000 -0.14742 -0.14740 1.50514 D39 0.00000 -0.02198 0.00000 -0.16587 -0.16568 -0.16568 D40 3.14159 -0.00494 0.00000 0.00412 0.00482 -3.13678 D41 1.47914 0.00261 0.00000 0.02907 0.02918 1.50832 D42 3.14159 0.00411 0.00000 0.05015 0.05074 -3.09085 D43 0.00000 -0.00633 0.00000 -0.05299 -0.05409 -0.05409 D44 -1.66245 0.02101 0.00000 0.14201 0.14171 -1.52074 D45 0.00000 0.02251 0.00000 0.16309 0.16327 0.16327 D46 -3.14159 0.01207 0.00000 0.05995 0.05844 -3.08316 D47 0.42673 -0.00489 0.00000 -0.02558 -0.02566 0.40107 D48 1.91749 0.01220 0.00000 0.08342 0.08399 2.00147 D49 -1.22411 0.00176 0.00000 -0.01972 -0.01866 -1.24276 Item Value Threshold Converged? Maximum Force 0.042562 0.000450 NO RMS Force 0.011606 0.000300 NO Maximum Displacement 0.254739 0.001800 NO RMS Displacement 0.060726 0.001200 NO Predicted change in Energy=-4.109749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440024 2.233161 4.232577 2 1 0 0.572996 2.269845 4.584798 3 6 0 -1.474387 2.526322 5.093475 4 6 0 -0.707752 1.765904 2.962073 5 1 0 -1.709976 1.769251 2.585179 6 1 0 0.080125 1.482479 2.296999 7 1 0 -2.482342 2.538921 4.732631 8 1 0 -1.279613 2.893810 6.081391 9 6 0 -1.840380 -0.023220 4.499664 10 1 0 -2.851525 -0.057106 4.141779 11 6 0 -1.581826 0.417917 5.778369 12 6 0 -0.798200 -0.293885 3.636492 13 1 0 0.210597 -0.308040 3.995210 14 1 0 -0.977626 -0.586345 2.623645 15 1 0 -0.579557 0.406732 6.154828 16 1 0 -2.382250 0.627421 6.459834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073133 0.000000 3 C 1.377315 2.125162 0.000000 4 C 1.379923 2.127794 2.389318 0.000000 5 H 2.131176 3.075879 2.630629 1.070753 0.000000 6 H 2.140220 2.469188 3.365471 1.069301 1.835687 7 H 2.124760 3.070724 1.070672 2.623280 2.408421 8 H 2.135294 2.461968 1.071897 3.365909 3.697749 9 C 2.669004 3.330131 2.643241 2.616868 2.625873 10 H 3.326996 4.163929 3.078365 3.051366 2.657389 11 C 2.643538 3.081802 2.219457 3.242313 3.469724 12 C 2.620986 3.058132 3.245550 2.169275 2.488599 13 H 2.633886 2.669164 3.475481 2.492385 3.161001 14 H 3.290485 3.795836 4.004438 2.391745 2.467113 15 H 2.655251 2.695285 2.533742 3.472386 3.984558 16 H 3.363230 3.866109 2.509378 4.041587 4.094959 6 7 8 9 10 6 H 0.000000 7 H 3.689798 0.000000 8 H 4.261733 1.841645 0.000000 9 C 3.287431 2.651594 3.365321 0.000000 10 H 3.790528 2.687891 3.865347 1.073146 0.000000 11 C 4.001913 2.530445 2.512608 1.377148 2.125137 12 C 2.391895 3.473131 4.046071 1.380024 2.127798 13 H 2.471215 3.987593 4.101795 2.131221 3.075880 14 H 2.346394 4.059467 4.915148 2.140304 2.469073 15 H 4.058972 3.192094 2.584768 2.124642 3.070725 16 H 4.911580 2.578194 2.548637 2.135234 2.462149 11 12 13 14 15 11 C 0.000000 12 C 2.389219 0.000000 13 H 2.630485 1.070771 0.000000 14 H 3.365395 1.069385 1.835897 0.000000 15 H 1.070696 2.623106 2.408151 3.689704 0.000000 16 H 1.071898 3.365900 3.697610 4.261754 1.841585 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 1.276703 -0.035208 0.389510 2 1 0 1.507819 -0.044142 1.437422 3 6 0 1.110539 1.165809 -0.263901 4 6 0 1.017385 -1.221692 -0.265621 5 1 0 0.831802 -1.227274 -1.320155 6 1 0 1.089038 -2.161846 0.238739 7 1 0 0.928998 1.179185 -1.318985 8 1 0 1.312581 2.094015 0.232661 9 6 0 -1.274962 0.034354 -0.390074 10 1 0 -1.501819 0.038355 -1.438961 11 6 0 -1.044346 1.223906 0.264387 12 6 0 -1.085051 -1.164966 0.265693 13 1 0 -0.904336 -1.180974 1.320983 14 1 0 -1.207270 -2.099569 -0.239445 15 1 0 -0.866065 1.226873 1.320132 16 1 0 -1.192347 2.162152 -0.232359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505769 4.0273484 2.5307769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3264351996 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= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.724638 -0.012987 -0.012946 -0.688886 Ang= -87.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724687. 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) = -231.589942482 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006906489 0.050156162 -0.017897019 2 1 0.000495905 -0.000027950 -0.000017960 3 6 0.019629711 -0.024638153 0.008561582 4 6 0.014210289 -0.027897921 0.021092984 5 1 0.001889453 0.007235563 -0.005005466 6 1 0.001332138 0.011294084 -0.006903465 7 1 -0.000367309 0.007648054 0.001129575 8 1 -0.002466524 0.006372263 -0.001502415 9 6 0.005781437 -0.049461185 0.020901293 10 1 -0.000373564 -0.000111385 -0.000291181 11 6 -0.015570510 0.020834270 -0.019551883 12 6 -0.017929130 0.031590369 -0.010809406 13 1 -0.000037302 -0.008809572 -0.000154519 14 1 0.000687647 -0.013187314 0.001356158 15 1 -0.001890889 -0.005388181 0.005038701 16 1 0.001515138 -0.005609106 0.004053022 ------------------------------------------------------------------- Cartesian Forces: Max 0.050156162 RMS 0.015488915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013770228 RMS 0.004927158 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06959 0.00804 0.01045 0.01377 0.01457 Eigenvalues --- 0.01520 0.02050 0.02261 0.02820 0.03231 Eigenvalues --- 0.03665 0.03897 0.04783 0.04829 0.05153 Eigenvalues --- 0.05456 0.06030 0.06359 0.06561 0.06997 Eigenvalues --- 0.07328 0.07703 0.11891 0.12438 0.13742 Eigenvalues --- 0.13999 0.15014 0.19536 0.30493 0.34695 Eigenvalues --- 0.37174 0.40177 0.40416 0.40621 0.40694 Eigenvalues --- 0.40790 0.40851 0.40856 0.41034 0.42054 Eigenvalues --- 0.44780 0.50494 Eigenvectors required to have negative eigenvalues: R6 R9 D11 D46 D8 1 0.51572 -0.44562 -0.19958 -0.19822 -0.17958 D43 D37 R13 D2 R3 1 -0.17956 -0.15736 0.15627 -0.15620 0.15612 RFO step: Lambda0=9.222360460D-05 Lambda=-2.70286192D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.04383030 RMS(Int)= 0.00245208 Iteration 2 RMS(Cart)= 0.00201167 RMS(Int)= 0.00196655 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00196655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00196655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02793 0.00046 0.00000 0.00156 0.00156 2.02949 R2 2.60275 -0.00337 0.00000 0.01064 0.01076 2.61351 R3 2.60768 -0.00007 0.00000 0.00158 0.00145 2.60912 R4 2.02328 0.00006 0.00000 0.00059 0.00059 2.02387 R5 2.02559 0.00035 0.00000 0.00180 0.00180 2.02739 R6 4.19417 0.01377 0.00000 -0.10433 -0.10488 4.08929 R7 2.02343 0.00002 0.00000 0.00060 0.00060 2.02403 R8 2.02069 -0.00067 0.00000 0.00131 0.00152 2.02221 R9 4.09933 0.00758 0.00000 -0.06360 -0.06179 4.03754 R10 4.43404 0.01067 0.00000 0.15522 0.15394 4.58798 R11 2.02795 0.00045 0.00000 0.00154 0.00154 2.02950 R12 2.60243 -0.00338 0.00000 0.01086 0.01100 2.61343 R13 2.60787 -0.00015 0.00000 0.00154 0.00142 2.60929 R14 2.02332 0.00006 0.00000 0.00056 0.00056 2.02389 R15 2.02559 0.00035 0.00000 0.00180 0.00180 2.02740 R16 2.02346 0.00003 0.00000 0.00056 0.00056 2.02402 R17 2.02085 -0.00064 0.00000 0.00121 0.00141 2.02225 A1 2.09036 -0.00071 0.00000 -0.00020 0.00048 2.09084 A2 2.09084 -0.00099 0.00000 0.00109 0.00159 2.09243 A3 2.09654 0.00082 0.00000 -0.01020 -0.01537 2.08117 A4 2.09307 -0.00067 0.00000 -0.00424 -0.00794 2.08513 A5 2.10900 0.00140 0.00000 0.00019 -0.00637 2.10262 A6 1.59784 0.00668 0.00000 0.08028 0.08077 1.67861 A7 2.06878 -0.00224 0.00000 -0.02122 -0.02374 2.04503 A8 1.64046 -0.00386 0.00000 -0.00573 -0.00571 1.63475 A9 1.62089 0.00605 0.00000 0.07489 0.07402 1.69491 A10 2.09974 -0.00019 0.00000 -0.00325 -0.00685 2.09289 A11 2.11700 0.00210 0.00000 0.00838 0.00363 2.12064 A12 1.61418 0.00689 0.00000 0.06920 0.06939 1.68357 A13 2.06185 -0.00261 0.00000 -0.01889 -0.02097 2.04089 A14 1.64424 -0.00210 0.00000 -0.00045 0.00007 1.64430 A15 1.54320 0.00190 0.00000 0.06415 0.06369 1.60690 A16 1.38468 0.00022 0.00000 -0.04079 -0.04049 1.34419 A17 2.09055 -0.00076 0.00000 -0.00009 0.00058 2.09113 A18 2.09067 -0.00103 0.00000 0.00127 0.00176 2.09243 A19 2.09648 0.00090 0.00000 -0.01055 -0.01573 2.08075 A20 1.59766 0.00658 0.00000 0.08035 0.08087 1.67853 A21 1.64397 -0.00403 0.00000 -0.00790 -0.00790 1.63608 A22 1.61748 0.00629 0.00000 0.07714 0.07627 1.69374 A23 2.09309 -0.00067 0.00000 -0.00422 -0.00783 2.08526 A24 2.10915 0.00141 0.00000 0.00014 -0.00659 2.10256 A25 2.06863 -0.00223 0.00000 -0.02120 -0.02367 2.04495 A26 1.61052 0.00714 0.00000 0.07144 0.07166 1.68218 A27 1.64830 -0.00224 0.00000 -0.00255 -0.00206 1.64624 A28 1.54301 0.00181 0.00000 0.06370 0.06323 1.60624 A29 2.09964 -0.00022 0.00000 -0.00322 -0.00677 2.09287 A30 2.11687 0.00211 0.00000 0.00822 0.00338 2.12025 A31 2.06208 -0.00260 0.00000 -0.01875 -0.02074 2.04134 A32 1.38481 0.00029 0.00000 -0.04033 -0.04004 1.34476 D1 3.08765 -0.00310 0.00000 -0.07306 -0.07292 3.01474 D2 0.11667 0.00744 0.00000 0.10222 0.10156 0.21823 D3 -1.52868 -0.00373 0.00000 -0.03340 -0.03357 -1.56225 D4 -0.16610 -0.01218 0.00000 -0.16857 -0.16779 -0.33389 D5 -3.13708 -0.00165 0.00000 0.00671 0.00669 -3.13039 D6 1.50075 -0.01282 0.00000 -0.12891 -0.12844 1.37231 D7 -3.09068 0.00349 0.00000 0.07478 0.07486 -3.01582 D8 -0.05382 -0.00463 0.00000 -0.08287 -0.08365 -0.13747 D9 1.51105 0.00187 0.00000 0.03463 0.03453 1.54557 D10 0.16311 0.01256 0.00000 0.17040 0.16989 0.33300 D11 -3.08322 0.00444 0.00000 0.01275 0.01138 -3.07184 D12 -1.51835 0.01094 0.00000 0.13025 0.12956 -1.38880 D13 -1.03718 0.00256 0.00000 0.00570 0.01072 -1.02646 D14 1.05994 0.00225 0.00000 0.00895 0.01153 1.07147 D15 3.13453 0.00031 0.00000 -0.00470 -0.00397 3.13056 D16 1.05969 0.00226 0.00000 0.00877 0.01145 1.07114 D17 -3.12638 0.00195 0.00000 0.01201 0.01226 -3.11411 D18 -1.05179 0.00001 0.00000 -0.00163 -0.00323 -1.05502 D19 3.13446 0.00029 0.00000 -0.00511 -0.00422 3.13024 D20 -1.05160 -0.00002 0.00000 -0.00186 -0.00341 -1.05501 D21 1.02298 -0.00196 0.00000 -0.01550 -0.01890 1.00408 D22 2.00591 0.00710 0.00000 0.10166 0.10217 2.10807 D23 -1.23822 -0.00071 0.00000 -0.05181 -0.05108 -1.28929 D24 0.40111 -0.00210 0.00000 -0.01822 -0.01866 0.38245 D25 1.04909 -0.00076 0.00000 0.00846 0.00398 1.05308 D26 -1.05635 -0.00114 0.00000 0.00380 0.00150 -1.05485 D27 -3.11780 0.00135 0.00000 0.01797 0.01683 -3.10097 D28 -1.05648 -0.00113 0.00000 0.00407 0.00174 -1.05474 D29 3.12126 -0.00151 0.00000 -0.00058 -0.00074 3.12052 D30 1.05981 0.00098 0.00000 0.01359 0.01458 1.07439 D31 -3.11769 0.00137 0.00000 0.01862 0.01736 -3.10033 D32 1.06005 0.00099 0.00000 0.01396 0.01488 1.07493 D33 -1.00139 0.00348 0.00000 0.02814 0.03020 -0.97119 D34 -0.93671 0.00378 0.00000 0.06761 0.06714 -0.86958 D35 -1.52393 -0.00394 0.00000 -0.03548 -0.03565 -1.55958 D36 3.08843 -0.00304 0.00000 -0.07268 -0.07256 3.01588 D37 0.11734 0.00745 0.00000 0.10279 0.10212 0.21945 D38 1.50514 -0.01306 0.00000 -0.13132 -0.13084 1.37430 D39 -0.16568 -0.01217 0.00000 -0.16852 -0.16775 -0.33342 D40 -3.13678 -0.00168 0.00000 0.00695 0.00692 -3.12985 D41 1.50832 0.00186 0.00000 0.03548 0.03537 1.54369 D42 -3.09085 0.00346 0.00000 0.07451 0.07459 -3.01626 D43 -0.05409 -0.00467 0.00000 -0.08277 -0.08355 -0.13764 D44 -1.52074 0.01097 0.00000 0.13141 0.13071 -1.39004 D45 0.16327 0.01258 0.00000 0.17044 0.16993 0.33320 D46 -3.08316 0.00444 0.00000 0.01317 0.01179 -3.07136 D47 0.40107 -0.00211 0.00000 -0.01824 -0.01869 0.38238 D48 2.00147 0.00733 0.00000 0.10395 0.10443 2.10590 D49 -1.24276 -0.00050 0.00000 -0.04918 -0.04849 -1.29125 Item Value Threshold Converged? Maximum Force 0.013770 0.000450 NO RMS Force 0.004927 0.000300 NO Maximum Displacement 0.197922 0.001800 NO RMS Displacement 0.043341 0.001200 NO Predicted change in Energy=-1.824735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407560 2.292772 4.220314 2 1 0 0.609429 2.367792 4.557199 3 6 0 -1.444031 2.500920 5.112008 4 6 0 -0.683308 1.753430 2.979599 5 1 0 -1.682210 1.783240 2.594249 6 1 0 0.097002 1.518589 2.285990 7 1 0 -2.450967 2.541006 4.749406 8 1 0 -1.253577 2.928349 6.077428 9 6 0 -1.871269 -0.085698 4.507237 10 1 0 -2.884503 -0.161841 4.159451 11 6 0 -1.611744 0.442664 5.758668 12 6 0 -0.825282 -0.277871 3.626601 13 1 0 0.180643 -0.316582 3.992392 14 1 0 -0.992027 -0.624212 2.627892 15 1 0 -0.614525 0.410255 6.147936 16 1 0 -2.407808 0.590354 6.462574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073958 0.000000 3 C 1.383010 2.131251 0.000000 4 C 1.380689 2.130125 2.384242 0.000000 5 H 2.128014 3.073513 2.628860 1.071069 0.000000 6 H 2.143724 2.478329 3.365432 1.070106 1.825010 7 H 2.125340 3.071314 1.070984 2.622425 2.410373 8 H 2.137423 2.469030 1.072848 3.361873 3.691549 9 C 2.807470 3.489408 2.690515 2.669704 2.681081 10 H 3.487704 4.331837 3.173740 3.147313 2.771048 11 C 2.690630 3.175414 2.163957 3.209879 3.437391 12 C 2.671177 3.150228 3.211068 2.136574 2.459320 13 H 2.684521 2.776459 3.439683 2.461120 3.135965 14 H 3.374345 3.903713 4.017660 2.423259 2.504658 15 H 2.702301 2.803651 2.476309 3.441978 3.956480 16 H 3.453541 3.986660 2.530445 4.056817 4.112592 6 7 8 9 10 6 H 0.000000 7 H 3.688618 0.000000 8 H 4.264562 1.829595 0.000000 9 C 3.373687 2.700790 3.454203 0.000000 10 H 3.901676 2.800247 3.985954 1.073963 0.000000 11 C 4.017078 2.475064 2.531505 1.382967 2.131393 12 C 2.423863 3.442326 4.058304 1.380775 2.130208 13 H 2.507320 3.957808 4.115086 2.128078 3.073593 14 H 2.427854 4.080188 4.958668 2.143595 2.478089 15 H 4.080355 3.141417 2.598875 2.125387 3.071510 16 H 4.957776 2.596507 2.635679 2.137350 2.469294 11 12 13 14 15 11 C 0.000000 12 C 2.383989 0.000000 13 H 2.628466 1.071068 0.000000 14 H 3.365120 1.070129 1.825281 0.000000 15 H 1.070994 2.622035 2.409762 3.688271 0.000000 16 H 1.072853 3.361688 3.691126 4.264316 1.829562 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 1.360076 -0.008646 0.348295 2 1 0 1.674241 -0.015557 1.375251 3 6 0 1.052891 1.190561 -0.268354 4 6 0 1.026605 -1.193520 -0.277142 5 1 0 0.825307 -1.204013 -1.329073 6 1 0 1.189791 -2.140062 0.194615 7 1 0 0.854038 1.206174 -1.320600 8 1 0 1.312160 2.122743 0.195132 9 6 0 -1.359449 0.001859 -0.348813 10 1 0 -1.671281 -0.002554 -1.376499 11 6 0 -1.043358 1.198272 0.268666 12 6 0 -1.036739 -1.185691 0.277384 13 1 0 -0.837569 -1.197701 1.329702 14 1 0 -1.206568 -2.130743 -0.195068 15 1 0 -0.845791 1.212032 1.321189 16 1 0 -1.294488 2.132667 -0.194858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985147 3.9288585 2.4836600 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 231.3825714303 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.000219 -0.016693 -0.011797 Ang= -2.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. 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) = -231.608235666 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -0.010027558 0.023559803 -0.010899614 2 1 -0.000000060 -0.000057590 -0.000076691 3 6 0.012253698 -0.017153270 0.006927568 4 6 0.009948730 -0.019228067 0.013397066 5 1 0.001300442 0.004725342 -0.003478450 6 1 0.001496788 0.008120757 -0.004781407 7 1 -0.000383737 0.005755397 0.000795851 8 1 -0.001959369 0.002924129 -0.000364247 9 6 0.009688411 -0.023176798 0.012265320 10 1 0.000060686 -0.000028005 -0.000045192 11 6 -0.010387065 0.015287799 -0.012282229 12 6 -0.011928593 0.021050971 -0.008297319 13 1 0.000053955 -0.005929445 -0.000275023 14 1 0.000013058 -0.009532055 0.000743294 15 1 -0.001303860 -0.004119842 0.003831917 16 1 0.001174476 -0.002199125 0.002539155 ------------------------------------------------------------------- Cartesian Forces: Max 0.023559803 RMS 0.009342403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006770556 RMS 0.002447113 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06917 0.00808 0.01252 0.01454 0.01491 Eigenvalues --- 0.01735 0.02050 0.02243 0.02801 0.03215 Eigenvalues --- 0.03650 0.03841 0.04758 0.04788 0.05057 Eigenvalues --- 0.05399 0.05974 0.06310 0.06451 0.06910 Eigenvalues --- 0.07235 0.07538 0.11684 0.11842 0.13483 Eigenvalues --- 0.13749 0.15009 0.19157 0.30342 0.34664 Eigenvalues --- 0.37063 0.40167 0.40415 0.40620 0.40693 Eigenvalues --- 0.40789 0.40850 0.40854 0.41034 0.42022 Eigenvalues --- 0.44767 0.50483 Eigenvectors required to have negative eigenvalues: R6 R9 D11 D46 D8 1 0.51723 -0.45426 -0.19740 -0.19607 -0.17686 D43 R13 R3 R2 R12 1 -0.17684 0.15910 0.15882 -0.15797 -0.15780 RFO step: Lambda0=6.657541872D-06 Lambda=-1.28718754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.02888573 RMS(Int)= 0.00159539 Iteration 2 RMS(Cart)= 0.00135904 RMS(Int)= 0.00122270 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00122270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02949 -0.00003 0.00000 0.00142 0.00142 2.03091 R2 2.61351 -0.00128 0.00000 0.00451 0.00451 2.61802 R3 2.60912 -0.00006 0.00000 -0.00058 -0.00056 2.60856 R4 2.02387 0.00031 0.00000 0.00275 0.00275 2.02662 R5 2.02739 0.00049 0.00000 0.00208 0.00208 2.02947 R6 4.08929 0.00215 0.00000 -0.11501 -0.11498 3.97431 R7 2.02403 0.00017 0.00000 0.00193 0.00193 2.02596 R8 2.02221 0.00064 0.00000 0.00277 0.00284 2.02505 R9 4.03754 0.00134 0.00000 -0.06634 -0.06611 3.97143 R10 4.58798 0.00610 0.00000 0.18966 0.18939 4.77737 R11 2.02950 -0.00004 0.00000 0.00143 0.00143 2.03092 R12 2.61343 -0.00131 0.00000 0.00444 0.00442 2.61785 R13 2.60929 -0.00012 0.00000 -0.00088 -0.00088 2.60841 R14 2.02389 0.00030 0.00000 0.00274 0.00274 2.02662 R15 2.02740 0.00049 0.00000 0.00207 0.00207 2.02947 R16 2.02402 0.00017 0.00000 0.00193 0.00193 2.02595 R17 2.02225 0.00065 0.00000 0.00270 0.00277 2.02503 A1 2.09084 -0.00109 0.00000 -0.01120 -0.01110 2.07974 A2 2.09243 -0.00131 0.00000 -0.01192 -0.01179 2.08063 A3 2.08117 0.00162 0.00000 0.00954 0.00682 2.08799 A4 2.08513 -0.00130 0.00000 -0.01217 -0.01499 2.07014 A5 2.10262 0.00124 0.00000 -0.00183 -0.00486 2.09776 A6 1.67861 0.00301 0.00000 0.05674 0.05584 1.73445 A7 2.04503 -0.00165 0.00000 -0.02694 -0.02907 2.01597 A8 1.63475 -0.00040 0.00000 0.02078 0.02132 1.65607 A9 1.69491 0.00234 0.00000 0.04280 0.04271 1.73762 A10 2.09289 -0.00114 0.00000 -0.00900 -0.01160 2.08129 A11 2.12064 0.00153 0.00000 -0.00334 -0.00731 2.11333 A12 1.68357 0.00280 0.00000 0.04620 0.04544 1.72901 A13 2.04089 -0.00151 0.00000 -0.02025 -0.02288 2.01801 A14 1.64430 -0.00017 0.00000 0.01248 0.01314 1.65744 A15 1.60690 0.00162 0.00000 0.06765 0.06807 1.67497 A16 1.34419 -0.00064 0.00000 -0.05541 -0.05559 1.28860 A17 2.09113 -0.00114 0.00000 -0.01152 -0.01139 2.07974 A18 2.09243 -0.00134 0.00000 -0.01204 -0.01189 2.08054 A19 2.08075 0.00171 0.00000 0.01003 0.00730 2.08805 A20 1.67853 0.00297 0.00000 0.05636 0.05543 1.73396 A21 1.63608 -0.00047 0.00000 0.01997 0.02053 1.65661 A22 1.69374 0.00242 0.00000 0.04371 0.04362 1.73736 A23 2.08526 -0.00131 0.00000 -0.01227 -0.01503 2.07023 A24 2.10256 0.00125 0.00000 -0.00166 -0.00471 2.09785 A25 2.04495 -0.00164 0.00000 -0.02693 -0.02904 2.01591 A26 1.68218 0.00288 0.00000 0.04706 0.04628 1.72846 A27 1.64624 -0.00024 0.00000 0.01133 0.01199 1.65823 A28 1.60624 0.00161 0.00000 0.06771 0.06814 1.67438 A29 2.09287 -0.00114 0.00000 -0.00894 -0.01152 2.08135 A30 2.12025 0.00155 0.00000 -0.00320 -0.00720 2.11305 A31 2.04134 -0.00152 0.00000 -0.02037 -0.02295 2.01839 A32 1.34476 -0.00064 0.00000 -0.05547 -0.05565 1.28911 D1 3.01474 -0.00243 0.00000 -0.07036 -0.06959 2.94515 D2 0.21823 0.00356 0.00000 0.07042 0.06992 0.28815 D3 -1.56225 -0.00138 0.00000 -0.01526 -0.01546 -1.57771 D4 -0.33389 -0.00677 0.00000 -0.14581 -0.14508 -0.47897 D5 -3.13039 -0.00078 0.00000 -0.00503 -0.00558 -3.13597 D6 1.37231 -0.00572 0.00000 -0.09071 -0.09095 1.28136 D7 -3.01582 0.00212 0.00000 0.05950 0.05912 -2.95669 D8 -0.13747 -0.00309 0.00000 -0.08976 -0.08951 -0.22698 D9 1.54557 0.00088 0.00000 0.01901 0.01918 1.56475 D10 0.33300 0.00644 0.00000 0.13493 0.13457 0.46757 D11 -3.07184 0.00123 0.00000 -0.01433 -0.01406 -3.08590 D12 -1.38880 0.00520 0.00000 0.09444 0.09463 -1.29417 D13 -1.02646 0.00319 0.00000 0.03320 0.03480 -0.99166 D14 1.07147 0.00219 0.00000 0.03182 0.03279 1.10426 D15 3.13056 0.00077 0.00000 0.01402 0.01426 -3.13836 D16 1.07114 0.00222 0.00000 0.03199 0.03300 1.10414 D17 -3.11411 0.00122 0.00000 0.03061 0.03100 -3.08311 D18 -1.05502 -0.00020 0.00000 0.01281 0.01247 -1.04255 D19 3.13024 0.00079 0.00000 0.01417 0.01444 -3.13850 D20 -1.05501 -0.00021 0.00000 0.01278 0.01244 -1.04257 D21 1.00408 -0.00162 0.00000 -0.00501 -0.00609 0.99799 D22 2.10807 0.00366 0.00000 0.08505 0.08435 2.19242 D23 -1.28929 -0.00137 0.00000 -0.05845 -0.05767 -1.34697 D24 0.38245 -0.00086 0.00000 -0.01139 -0.01145 0.37100 D25 1.05308 -0.00247 0.00000 -0.02680 -0.02924 1.02384 D26 -1.05485 -0.00171 0.00000 -0.02696 -0.02803 -1.08288 D27 -3.10097 -0.00033 0.00000 -0.01435 -0.01489 -3.11586 D28 -1.05474 -0.00172 0.00000 -0.02691 -0.02799 -1.08274 D29 3.12052 -0.00095 0.00000 -0.02707 -0.02678 3.09373 D30 1.07439 0.00043 0.00000 -0.01446 -0.01364 1.06075 D31 -3.10033 -0.00035 0.00000 -0.01438 -0.01497 -3.11530 D32 1.07493 0.00041 0.00000 -0.01454 -0.01376 1.06117 D33 -0.97119 0.00179 0.00000 -0.00193 -0.00062 -0.97182 D34 -0.86958 0.00242 0.00000 0.04235 0.04216 -0.82741 D35 -1.55958 -0.00147 0.00000 -0.01671 -0.01691 -1.57649 D36 3.01588 -0.00242 0.00000 -0.07066 -0.06988 2.94600 D37 0.21945 0.00355 0.00000 0.06981 0.06931 0.28876 D38 1.37430 -0.00583 0.00000 -0.09164 -0.09188 1.28242 D39 -0.33342 -0.00677 0.00000 -0.14558 -0.14485 -0.47827 D40 -3.12985 -0.00081 0.00000 -0.00511 -0.00566 -3.13551 D41 1.54369 0.00090 0.00000 0.01972 0.01990 1.56358 D42 -3.01626 0.00211 0.00000 0.05939 0.05901 -2.95725 D43 -0.13764 -0.00310 0.00000 -0.08961 -0.08936 -0.22700 D44 -1.39004 0.00523 0.00000 0.09464 0.09484 -1.29520 D45 0.33320 0.00644 0.00000 0.13431 0.13396 0.46716 D46 -3.07136 0.00123 0.00000 -0.01469 -0.01441 -3.08578 D47 0.38238 -0.00087 0.00000 -0.01139 -0.01145 0.37093 D48 2.10590 0.00374 0.00000 0.08603 0.08533 2.19123 D49 -1.29125 -0.00129 0.00000 -0.05722 -0.05645 -1.34770 Item Value Threshold Converged? Maximum Force 0.006771 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.104951 0.001800 NO RMS Displacement 0.028422 0.001200 NO Predicted change in Energy=-8.100809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405752 2.324611 4.208777 2 1 0 0.612962 2.420551 4.537443 3 6 0 -1.429280 2.473227 5.130531 4 6 0 -0.667085 1.736513 2.987578 5 1 0 -1.657357 1.792148 2.580580 6 1 0 0.116759 1.563960 2.277532 7 1 0 -2.435935 2.558909 4.770765 8 1 0 -1.237166 2.934174 6.081314 9 6 0 -1.872226 -0.118372 4.517250 10 1 0 -2.886308 -0.217379 4.175411 11 6 0 -1.628904 0.472266 5.746484 12 6 0 -0.839487 -0.262484 3.612851 13 1 0 0.167228 -0.334650 3.974359 14 1 0 -1.012013 -0.669438 2.636663 15 1 0 -0.642622 0.405260 6.162283 16 1 0 -2.424553 0.583870 6.459124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074711 0.000000 3 C 1.385397 2.127270 0.000000 4 C 1.380392 2.123325 2.390802 0.000000 5 H 2.121570 3.062442 2.649177 1.072092 0.000000 6 H 2.140401 2.467218 3.369956 1.071611 1.814220 7 H 2.119520 3.060940 1.072440 2.642900 2.447656 8 H 2.137571 2.463802 1.073950 3.366094 3.706201 9 C 2.865985 3.552844 2.699759 2.689398 2.728910 10 H 3.551899 4.397117 3.205393 3.186471 2.844646 11 C 2.700337 3.206798 2.103114 3.183548 3.430138 12 C 2.690040 3.187970 3.183601 2.101589 2.440494 13 H 2.730372 2.847258 3.430706 2.441215 3.129697 14 H 3.435611 3.975115 4.033588 2.455752 2.545392 15 H 2.748854 2.877150 2.441276 3.442613 3.972625 16 H 3.488524 4.036428 2.515034 4.058191 4.134203 6 7 8 9 10 6 H 0.000000 7 H 3.704373 0.000000 8 H 4.263725 1.815326 0.000000 9 C 3.435497 2.747703 3.488214 0.000000 10 H 3.974107 2.874901 4.035396 1.074718 0.000000 11 C 4.033951 2.440779 2.515265 1.385307 2.127192 12 C 2.456294 3.442334 4.058334 1.380310 2.123202 13 H 2.546858 3.972833 4.134827 2.121527 3.062394 14 H 2.528076 4.123611 4.990224 2.140151 2.466797 15 H 4.124383 3.128977 2.599124 2.119493 3.060959 16 H 4.990446 2.598358 2.660180 2.137541 2.463851 11 12 13 14 15 11 C 0.000000 12 C 2.390696 0.000000 13 H 2.649081 1.072086 0.000000 14 H 3.369723 1.071597 1.814421 0.000000 15 H 1.072441 2.642772 2.447516 3.704244 0.000000 16 H 1.073950 3.366009 3.706084 4.263479 1.815295 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 1.397922 -0.004305 0.316026 2 1 0 1.750281 -0.011403 1.331307 3 6 0 1.019203 1.198028 -0.258687 4 6 0 1.014636 -1.192731 -0.272376 5 1 0 0.827358 -1.218291 -1.327675 6 1 0 1.251184 -2.135286 0.179271 7 1 0 0.844930 1.229275 -1.316410 8 1 0 1.316787 2.127924 0.188644 9 6 0 -1.397450 -0.004127 -0.316248 10 1 0 -1.748503 -0.011257 -1.331989 11 6 0 -1.019254 1.198112 0.258788 12 6 0 -1.015069 -1.192540 0.272577 13 1 0 -0.828628 -1.218090 1.328019 14 1 0 -1.251290 -2.134905 -0.179605 15 1 0 -0.845548 1.229341 1.316607 16 1 0 -1.316502 2.128067 -0.188647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6165399 3.9261666 2.4637051 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 231.2528428219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000015 -0.007154 -0.001939 Ang= 0.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616341486 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 -0.003344691 0.008953815 -0.004858470 2 1 0.000142445 0.000143462 -0.000010271 3 6 0.002804481 -0.010091194 0.004387836 4 6 0.004073560 -0.009479767 0.005656872 5 1 0.000606965 0.001812965 -0.002128750 6 1 0.001475546 0.004246641 -0.002366143 7 1 -0.000598806 0.002935881 0.001069574 8 1 -0.000527324 0.000764124 0.000181505 9 6 0.003634727 -0.009354223 0.003980851 10 1 -0.000136043 -0.000173954 0.000005427 11 6 -0.002744826 0.010096623 -0.004499208 12 6 -0.004610770 0.010037552 -0.004243069 13 1 0.000400886 -0.002748171 -0.000650348 14 1 -0.000602621 -0.005065944 0.000054634 15 1 -0.000726709 -0.001667009 0.002591352 16 1 0.000153181 -0.000410801 0.000828209 ------------------------------------------------------------------- Cartesian Forces: Max 0.010096623 RMS 0.004229944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003098895 RMS 0.001122822 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06882 0.00823 0.01228 0.01451 0.01477 Eigenvalues --- 0.01797 0.01958 0.02216 0.02774 0.03190 Eigenvalues --- 0.03623 0.03774 0.04702 0.04735 0.04956 Eigenvalues --- 0.05328 0.05883 0.06253 0.06405 0.06802 Eigenvalues --- 0.07132 0.07395 0.11548 0.11766 0.13195 Eigenvalues --- 0.13472 0.14900 0.18797 0.30208 0.34623 Eigenvalues --- 0.36829 0.40149 0.40415 0.40619 0.40692 Eigenvalues --- 0.40787 0.40848 0.40852 0.41033 0.41985 Eigenvalues --- 0.44754 0.50485 Eigenvectors required to have negative eigenvalues: R6 R9 D11 D46 D8 1 -0.53013 0.45401 0.19181 0.19049 0.16669 D43 R10 R13 R2 R12 1 0.16669 0.16134 -0.16084 0.16083 0.16061 RFO step: Lambda0=4.352779002D-05 Lambda=-4.55970485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02642422 RMS(Int)= 0.00130260 Iteration 2 RMS(Cart)= 0.00106596 RMS(Int)= 0.00087695 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00087695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 0.00014 0.00000 0.00168 0.00168 2.03259 R2 2.61802 0.00201 0.00000 0.00659 0.00654 2.62456 R3 2.60856 0.00136 0.00000 0.01101 0.01106 2.61963 R4 2.02662 0.00044 0.00000 0.00284 0.00284 2.02946 R5 2.02947 0.00039 0.00000 0.00301 0.00301 2.03248 R6 3.97431 -0.00291 0.00000 -0.11761 -0.11716 3.85715 R7 2.02596 0.00034 0.00000 0.00226 0.00226 2.02822 R8 2.02505 0.00090 0.00000 0.00458 0.00470 2.02975 R9 3.97143 -0.00058 0.00000 -0.10097 -0.10158 3.86985 R10 4.77737 0.00310 0.00000 0.18159 0.18162 4.95899 R11 2.03092 0.00014 0.00000 0.00163 0.00163 2.03256 R12 2.61785 0.00206 0.00000 0.00695 0.00690 2.62475 R13 2.60841 0.00141 0.00000 0.01135 0.01140 2.61981 R14 2.02662 0.00044 0.00000 0.00283 0.00283 2.02945 R15 2.02947 0.00039 0.00000 0.00299 0.00299 2.03246 R16 2.02595 0.00034 0.00000 0.00226 0.00226 2.02821 R17 2.02503 0.00091 0.00000 0.00465 0.00478 2.02980 A1 2.07974 -0.00058 0.00000 -0.01043 -0.01042 2.06932 A2 2.08063 -0.00060 0.00000 -0.01094 -0.01073 2.06990 A3 2.08799 0.00080 0.00000 0.00881 0.00737 2.09536 A4 2.07014 -0.00042 0.00000 0.00278 0.00160 2.07175 A5 2.09776 0.00045 0.00000 -0.01035 -0.01101 2.08675 A6 1.73445 0.00113 0.00000 0.03796 0.03711 1.77156 A7 2.01597 -0.00091 0.00000 -0.02545 -0.02608 1.98989 A8 1.65607 0.00028 0.00000 0.01437 0.01451 1.67058 A9 1.73762 0.00039 0.00000 0.01732 0.01757 1.75519 A10 2.08129 -0.00046 0.00000 -0.00444 -0.00626 2.07503 A11 2.11333 0.00055 0.00000 -0.02086 -0.02430 2.08903 A12 1.72901 0.00078 0.00000 0.03601 0.03553 1.76454 A13 2.01801 -0.00082 0.00000 -0.02085 -0.02308 1.99493 A14 1.65744 0.00004 0.00000 0.00946 0.00973 1.66717 A15 1.67497 0.00097 0.00000 0.06991 0.07092 1.74589 A16 1.28860 -0.00064 0.00000 -0.06644 -0.06676 1.22184 A17 2.07974 -0.00057 0.00000 -0.01029 -0.01030 2.06944 A18 2.08054 -0.00058 0.00000 -0.01065 -0.01045 2.07010 A19 2.08805 0.00077 0.00000 0.00821 0.00677 2.09482 A20 1.73396 0.00115 0.00000 0.03882 0.03797 1.77193 A21 1.65661 0.00025 0.00000 0.01383 0.01399 1.67059 A22 1.73736 0.00040 0.00000 0.01746 0.01771 1.75507 A23 2.07023 -0.00042 0.00000 0.00249 0.00130 2.07153 A24 2.09785 0.00045 0.00000 -0.01041 -0.01110 2.08675 A25 2.01591 -0.00090 0.00000 -0.02531 -0.02594 1.98997 A26 1.72846 0.00079 0.00000 0.03704 0.03654 1.76500 A27 1.65823 0.00001 0.00000 0.00855 0.00884 1.66707 A28 1.67438 0.00099 0.00000 0.07023 0.07124 1.74562 A29 2.08135 -0.00046 0.00000 -0.00462 -0.00645 2.07490 A30 2.11305 0.00056 0.00000 -0.02053 -0.02406 2.08899 A31 2.01839 -0.00084 0.00000 -0.02113 -0.02335 1.99504 A32 1.28911 -0.00066 0.00000 -0.06677 -0.06707 1.22204 D1 2.94515 -0.00112 0.00000 -0.05713 -0.05673 2.88842 D2 0.28815 0.00114 0.00000 0.02505 0.02489 0.31304 D3 -1.57771 -0.00024 0.00000 -0.01725 -0.01693 -1.59464 D4 -0.47897 -0.00274 0.00000 -0.10871 -0.10853 -0.58750 D5 -3.13597 -0.00048 0.00000 -0.02653 -0.02691 3.12030 D6 1.28136 -0.00186 0.00000 -0.06884 -0.06874 1.21262 D7 -2.95669 0.00094 0.00000 0.05307 0.05270 -2.90400 D8 -0.22698 -0.00130 0.00000 -0.08009 -0.07927 -0.30625 D9 1.56475 0.00055 0.00000 0.02148 0.02155 1.58630 D10 0.46757 0.00256 0.00000 0.10460 0.10446 0.57203 D11 -3.08590 0.00032 0.00000 -0.02856 -0.02751 -3.11341 D12 -1.29417 0.00217 0.00000 0.07301 0.07332 -1.22085 D13 -0.99166 0.00139 0.00000 0.02702 0.02758 -0.96408 D14 1.10426 0.00124 0.00000 0.04048 0.04091 1.14517 D15 -3.13836 0.00044 0.00000 0.02079 0.02089 -3.11747 D16 1.10414 0.00125 0.00000 0.04073 0.04116 1.14531 D17 -3.08311 0.00109 0.00000 0.05419 0.05449 -3.02863 D18 -1.04255 0.00030 0.00000 0.03449 0.03447 -1.00808 D19 -3.13850 0.00044 0.00000 0.02099 0.02111 -3.11739 D20 -1.04257 0.00029 0.00000 0.03445 0.03444 -1.00813 D21 0.99799 -0.00051 0.00000 0.01475 0.01442 1.01242 D22 2.19242 0.00150 0.00000 0.08050 0.07871 2.27113 D23 -1.34697 -0.00060 0.00000 -0.04442 -0.04372 -1.39069 D24 0.37100 -0.00021 0.00000 -0.00250 -0.00269 0.36831 D25 1.02384 -0.00140 0.00000 -0.03498 -0.03680 0.98704 D26 -1.08288 -0.00108 0.00000 -0.03952 -0.04021 -1.12309 D27 -3.11586 -0.00038 0.00000 -0.02992 -0.03029 3.13704 D28 -1.08274 -0.00109 0.00000 -0.03970 -0.04041 -1.12315 D29 3.09373 -0.00077 0.00000 -0.04424 -0.04382 3.04991 D30 1.06075 -0.00007 0.00000 -0.03464 -0.03390 1.02685 D31 -3.11530 -0.00040 0.00000 -0.03045 -0.03087 3.13702 D32 1.06117 -0.00009 0.00000 -0.03498 -0.03428 1.02689 D33 -0.97182 0.00062 0.00000 -0.02538 -0.02436 -0.99617 D34 -0.82741 0.00113 0.00000 0.02408 0.02472 -0.80269 D35 -1.57649 -0.00026 0.00000 -0.01811 -0.01778 -1.59427 D36 2.94600 -0.00111 0.00000 -0.05778 -0.05738 2.88862 D37 0.28876 0.00114 0.00000 0.02491 0.02474 0.31350 D38 1.28242 -0.00190 0.00000 -0.07027 -0.07016 1.21226 D39 -0.47827 -0.00275 0.00000 -0.10995 -0.10976 -0.58803 D40 -3.13551 -0.00050 0.00000 -0.02726 -0.02764 3.12003 D41 1.56358 0.00057 0.00000 0.02221 0.02229 1.58587 D42 -2.95725 0.00094 0.00000 0.05331 0.05294 -2.90431 D43 -0.22700 -0.00131 0.00000 -0.08047 -0.07965 -0.30664 D44 -1.29520 0.00221 0.00000 0.07434 0.07466 -1.22054 D45 0.46716 0.00258 0.00000 0.10544 0.10531 0.57246 D46 -3.08578 0.00033 0.00000 -0.02834 -0.02728 -3.11305 D47 0.37093 -0.00021 0.00000 -0.00249 -0.00267 0.36826 D48 2.19123 0.00153 0.00000 0.08198 0.08020 2.27143 D49 -1.34770 -0.00057 0.00000 -0.04354 -0.04283 -1.39053 Item Value Threshold Converged? Maximum Force 0.003099 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.078806 0.001800 NO RMS Displacement 0.026106 0.001200 NO Predicted change in Energy=-2.766337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410202 2.337736 4.202871 2 1 0 0.608729 2.455128 4.526771 3 6 0 -1.423537 2.445107 5.146562 4 6 0 -0.653145 1.708483 2.991798 5 1 0 -1.631756 1.780763 2.557003 6 1 0 0.141737 1.605663 2.276759 7 1 0 -2.434927 2.565220 4.805945 8 1 0 -1.220898 2.917401 6.091374 9 6 0 -1.868160 -0.132206 4.523768 10 1 0 -2.883968 -0.252412 4.191262 11 6 0 -1.637183 0.503024 5.737168 12 6 0 -0.847498 -0.239819 3.591773 13 1 0 0.162908 -0.342134 3.938970 14 1 0 -1.039174 -0.708744 2.644612 15 1 0 -0.664936 0.420020 6.185708 16 1 0 -2.439730 0.599938 6.446601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075598 0.000000 3 C 1.388859 2.124699 0.000000 4 C 1.386246 2.122721 2.403981 0.000000 5 H 2.123981 3.058516 2.681515 1.073289 0.000000 6 H 2.133184 2.449943 3.374984 1.074099 1.804016 7 H 2.124843 3.058414 1.073945 2.683258 2.513602 8 H 2.135341 2.451370 1.075543 3.375085 3.735308 9 C 2.886040 3.581799 2.688513 2.685392 2.753815 10 H 3.581692 4.431960 3.212798 3.203185 2.893551 11 C 2.688069 3.212459 2.041114 3.155713 3.427258 12 C 2.684856 3.202741 3.155632 2.047834 2.401782 13 H 2.753144 2.892912 3.426923 2.401689 3.104407 14 H 3.479198 4.033384 4.044041 2.472356 2.560561 15 H 2.770228 2.918212 2.399224 3.444030 3.994228 16 H 3.489018 4.052231 2.475358 4.044308 4.144411 6 7 8 9 10 6 H 0.000000 7 H 3.735870 0.000000 8 H 4.257783 1.802839 0.000000 9 C 3.479787 2.770732 3.489476 0.000000 10 H 4.033937 2.918651 4.052647 1.075582 0.000000 11 C 4.044107 2.399214 2.475474 1.388959 2.124849 12 C 2.472579 3.444181 4.044189 1.386343 2.122913 13 H 2.560724 3.994133 4.143951 2.123981 3.058620 14 H 2.624184 4.163932 5.006208 2.133270 2.450230 15 H 4.163694 3.104593 2.560255 2.124793 3.058445 16 H 5.006299 2.560100 2.642418 2.135419 2.451613 11 12 13 14 15 11 C 0.000000 12 C 2.403776 0.000000 13 H 2.681070 1.073281 0.000000 14 H 3.374893 1.074125 1.804097 0.000000 15 H 1.073937 2.682762 2.512775 3.735441 0.000000 16 H 1.075532 3.374972 3.734894 4.257855 1.802866 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 1.413897 -0.002350 0.287510 2 1 0 1.800873 -0.007012 1.291074 3 6 0 0.987975 1.203422 -0.254368 4 6 0 0.989391 -1.200534 -0.265508 5 1 0 0.812407 -1.249700 -1.322962 6 1 0 1.301428 -2.129546 0.174102 7 1 0 0.825638 1.263852 -1.314252 8 1 0 1.306402 2.128191 0.193067 9 6 0 -1.414263 -0.003333 -0.287586 10 1 0 -1.801100 -0.008248 -1.291184 11 6 0 -0.988723 1.202655 0.254371 12 6 0 -0.988390 -1.201095 0.265536 13 1 0 -0.811272 -1.249839 1.322979 14 1 0 -1.299573 -2.130484 -0.173949 15 1 0 -0.826446 1.262875 1.314268 16 1 0 -1.307679 2.127321 -0.192873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6070744 3.9877166 2.4653305 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 231.5245836928 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: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 -0.006251 -0.000213 Ang= -0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619089108 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001420596 0.001230405 -0.001277653 2 1 -0.000045404 0.000131526 -0.000100688 3 6 -0.000942460 -0.003187430 0.001531922 4 6 0.000260563 -0.001489854 0.001411295 5 1 0.000147087 0.000884648 -0.000856197 6 1 0.000866818 0.000189564 -0.000592599 7 1 0.000053898 0.001047289 0.000069301 8 1 0.000386747 -0.000113092 0.000022349 9 6 0.001739531 -0.001254010 0.000729785 10 1 0.000067159 -0.000169643 0.000036614 11 6 0.000440066 0.003540626 -0.000313856 12 6 -0.000811764 0.001871021 -0.000149657 13 1 0.000208622 -0.001229603 -0.000123548 14 1 -0.000359713 -0.000662713 -0.000733678 15 1 -0.000293863 -0.000811140 0.000603782 16 1 -0.000296691 0.000022408 -0.000257173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540626 RMS 0.001050081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670572 RMS 0.000386504 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06799 0.00853 0.01215 0.01449 0.01473 Eigenvalues --- 0.01727 0.01985 0.02182 0.02745 0.03164 Eigenvalues --- 0.03590 0.03724 0.04658 0.04700 0.04840 Eigenvalues --- 0.05291 0.05764 0.06210 0.06360 0.06686 Eigenvalues --- 0.07044 0.07284 0.11429 0.11676 0.12964 Eigenvalues --- 0.13244 0.14777 0.18472 0.30097 0.34583 Eigenvalues --- 0.36460 0.40128 0.40414 0.40618 0.40692 Eigenvalues --- 0.40786 0.40845 0.40850 0.41033 0.41951 Eigenvalues --- 0.44743 0.50471 Eigenvectors required to have negative eigenvalues: R6 R9 D11 D46 R10 1 0.54308 -0.45333 -0.18425 -0.18295 -0.17576 R2 R12 R13 R3 D8 1 -0.16309 -0.16291 0.16206 0.16171 -0.15610 RFO step: Lambda0=2.941320226D-05 Lambda=-4.28477691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01039756 RMS(Int)= 0.00016701 Iteration 2 RMS(Cart)= 0.00014048 RMS(Int)= 0.00010310 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03259 -0.00006 0.00000 0.00045 0.00045 2.03304 R2 2.62456 0.00071 0.00000 -0.00100 -0.00101 2.62356 R3 2.61963 0.00008 0.00000 0.00459 0.00459 2.62421 R4 2.02946 0.00004 0.00000 0.00068 0.00068 2.03015 R5 2.03248 0.00004 0.00000 0.00066 0.00066 2.03314 R6 3.85715 -0.00167 0.00000 -0.02381 -0.02371 3.83344 R7 2.02822 0.00027 0.00000 0.00165 0.00165 2.02988 R8 2.02975 0.00089 0.00000 0.00331 0.00330 2.03305 R9 3.86985 -0.00009 0.00000 -0.04035 -0.04056 3.82929 R10 4.95899 0.00041 0.00000 0.03811 0.03820 4.99718 R11 2.03256 -0.00006 0.00000 0.00054 0.00054 2.03309 R12 2.62475 0.00065 0.00000 -0.00148 -0.00148 2.62327 R13 2.61981 0.00001 0.00000 0.00408 0.00409 2.62390 R14 2.02945 0.00005 0.00000 0.00071 0.00071 2.03016 R15 2.03246 0.00005 0.00000 0.00069 0.00069 2.03315 R16 2.02821 0.00027 0.00000 0.00167 0.00167 2.02988 R17 2.02980 0.00087 0.00000 0.00323 0.00322 2.03303 A1 2.06932 -0.00030 0.00000 -0.00678 -0.00680 2.06251 A2 2.06990 -0.00027 0.00000 -0.00722 -0.00721 2.06270 A3 2.09536 0.00050 0.00000 0.00918 0.00907 2.10443 A4 2.07175 -0.00033 0.00000 0.00147 0.00137 2.07312 A5 2.08675 0.00009 0.00000 -0.00804 -0.00803 2.07872 A6 1.77156 0.00002 0.00000 0.00450 0.00439 1.77595 A7 1.98989 -0.00005 0.00000 -0.00306 -0.00312 1.98677 A8 1.67058 0.00071 0.00000 0.01372 0.01373 1.68431 A9 1.75519 -0.00019 0.00000 0.00011 0.00015 1.75535 A10 2.07503 -0.00032 0.00000 -0.00336 -0.00364 2.07139 A11 2.08903 0.00037 0.00000 -0.00969 -0.00993 2.07910 A12 1.76454 -0.00012 0.00000 0.00944 0.00938 1.77392 A13 1.99493 -0.00022 0.00000 -0.00806 -0.00841 1.98652 A14 1.66717 0.00049 0.00000 0.01576 0.01577 1.68294 A15 1.74589 -0.00005 0.00000 0.01567 0.01577 1.76166 A16 1.22184 -0.00003 0.00000 -0.02125 -0.02131 1.20053 A17 2.06944 -0.00034 0.00000 -0.00712 -0.00714 2.06230 A18 2.07010 -0.00032 0.00000 -0.00767 -0.00764 2.06245 A19 2.09482 0.00061 0.00000 0.01047 0.01037 2.10519 A20 1.77193 -0.00001 0.00000 0.00331 0.00320 1.77513 A21 1.67059 0.00071 0.00000 0.01383 0.01385 1.68444 A22 1.75507 -0.00018 0.00000 0.00030 0.00033 1.75540 A23 2.07153 -0.00031 0.00000 0.00197 0.00188 2.07341 A24 2.08675 0.00010 0.00000 -0.00789 -0.00788 2.07887 A25 1.98997 -0.00006 0.00000 -0.00320 -0.00326 1.98670 A26 1.76500 -0.00016 0.00000 0.00840 0.00833 1.77333 A27 1.66707 0.00050 0.00000 0.01597 0.01598 1.68305 A28 1.74562 -0.00003 0.00000 0.01607 0.01617 1.76179 A29 2.07490 -0.00031 0.00000 -0.00303 -0.00329 2.07161 A30 2.08899 0.00038 0.00000 -0.00959 -0.00982 2.07917 A31 1.99504 -0.00024 0.00000 -0.00824 -0.00859 1.98645 A32 1.22204 -0.00004 0.00000 -0.02155 -0.02161 1.20043 D1 2.88842 -0.00041 0.00000 -0.01783 -0.01777 2.87064 D2 0.31304 0.00015 0.00000 0.00155 0.00155 0.31459 D3 -1.59464 0.00034 0.00000 0.00172 0.00176 -1.59288 D4 -0.58750 -0.00068 0.00000 -0.03529 -0.03529 -0.62279 D5 3.12030 -0.00011 0.00000 -0.01591 -0.01596 3.10434 D6 1.21262 0.00007 0.00000 -0.01575 -0.01575 1.19688 D7 -2.90400 0.00042 0.00000 0.02431 0.02424 -2.87976 D8 -0.30625 0.00001 0.00000 -0.02061 -0.02046 -0.32671 D9 1.58630 0.00002 0.00000 0.00092 0.00095 1.58725 D10 0.57203 0.00070 0.00000 0.04170 0.04168 0.61371 D11 -3.11341 0.00028 0.00000 -0.00322 -0.00302 -3.11643 D12 -1.22085 0.00029 0.00000 0.01831 0.01839 -1.20246 D13 -0.96408 0.00040 0.00000 0.00989 0.00987 -0.95421 D14 1.14517 0.00028 0.00000 0.01686 0.01686 1.16203 D15 -3.11747 0.00036 0.00000 0.01713 0.01713 -3.10034 D16 1.14531 0.00027 0.00000 0.01658 0.01659 1.16189 D17 -3.02863 0.00015 0.00000 0.02355 0.02357 -3.00505 D18 -1.00808 0.00024 0.00000 0.02381 0.02384 -0.98424 D19 -3.11739 0.00036 0.00000 0.01694 0.01694 -3.10045 D20 -1.00813 0.00024 0.00000 0.02390 0.02392 -0.98421 D21 1.01242 0.00033 0.00000 0.02417 0.02419 1.03661 D22 2.27113 0.00011 0.00000 0.02383 0.02355 2.29468 D23 -1.39069 -0.00032 0.00000 -0.01770 -0.01763 -1.40832 D24 0.36831 0.00015 0.00000 0.00568 0.00562 0.37394 D25 0.98704 -0.00071 0.00000 -0.02105 -0.02106 0.96597 D26 -1.12309 -0.00049 0.00000 -0.02440 -0.02438 -1.14747 D27 3.13704 -0.00037 0.00000 -0.02287 -0.02290 3.11414 D28 -1.12315 -0.00049 0.00000 -0.02423 -0.02422 -1.14736 D29 3.04991 -0.00027 0.00000 -0.02758 -0.02753 3.02238 D30 1.02685 -0.00015 0.00000 -0.02605 -0.02605 1.00080 D31 3.13702 -0.00037 0.00000 -0.02276 -0.02278 3.11423 D32 1.02689 -0.00015 0.00000 -0.02612 -0.02610 1.00079 D33 -0.99617 -0.00003 0.00000 -0.02458 -0.02462 -1.02079 D34 -0.80269 0.00005 0.00000 -0.00804 -0.00786 -0.81055 D35 -1.59427 0.00033 0.00000 0.00118 0.00123 -1.59304 D36 2.88862 -0.00041 0.00000 -0.01794 -0.01789 2.87073 D37 0.31350 0.00014 0.00000 0.00051 0.00051 0.31401 D38 1.21226 0.00008 0.00000 -0.01466 -0.01466 1.19760 D39 -0.58803 -0.00066 0.00000 -0.03378 -0.03378 -0.62181 D40 3.12003 -0.00011 0.00000 -0.01534 -0.01538 3.10465 D41 1.58587 0.00003 0.00000 0.00141 0.00143 1.58731 D42 -2.90431 0.00043 0.00000 0.02451 0.02444 -2.87987 D43 -0.30664 0.00002 0.00000 -0.01995 -0.01981 -0.32645 D44 -1.22054 0.00028 0.00000 0.01715 0.01723 -1.20331 D45 0.57246 0.00068 0.00000 0.04025 0.04023 0.61270 D46 -3.11305 0.00027 0.00000 -0.00421 -0.00401 -3.11706 D47 0.36826 0.00015 0.00000 0.00576 0.00571 0.37397 D48 2.27143 0.00009 0.00000 0.02294 0.02267 2.29410 D49 -1.39053 -0.00034 0.00000 -0.01800 -0.01792 -1.40845 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.034475 0.001800 NO RMS Displacement 0.010378 0.001200 NO Predicted change in Energy=-2.055327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420725 2.339488 4.200308 2 1 0 0.597672 2.460296 4.525426 3 6 0 -1.428316 2.439923 5.150110 4 6 0 -0.651321 1.696715 2.991141 5 1 0 -1.621831 1.782100 2.538760 6 1 0 0.152863 1.611861 2.281542 7 1 0 -2.440986 2.574461 4.817643 8 1 0 -1.213772 2.912352 6.092619 9 6 0 -1.858197 -0.131957 4.529150 10 1 0 -2.875004 -0.254026 4.199467 11 6 0 -1.634492 0.509859 5.739549 12 6 0 -0.846160 -0.231260 3.583703 13 1 0 0.165579 -0.355885 3.922354 14 1 0 -1.052431 -0.713726 2.644506 15 1 0 -0.669118 0.420012 6.202296 16 1 0 -2.445502 0.602955 6.440370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.388326 2.120205 0.000000 4 C 1.388675 2.120630 2.411892 0.000000 5 H 2.124637 3.054994 2.699875 1.074164 0.000000 6 H 2.130753 2.439818 3.378534 1.075845 1.801300 7 H 2.125504 3.054810 1.074307 2.703599 2.547971 8 H 2.130243 2.437576 1.075891 3.378356 3.751519 9 C 2.877933 3.570866 2.680476 2.676950 2.771486 10 H 3.570687 4.419647 3.202185 3.195342 2.911048 11 C 2.681424 3.203258 2.028569 3.151031 3.444388 12 C 2.677675 3.196243 3.150833 2.026371 2.397330 13 H 2.772372 2.912263 3.444477 2.397426 3.111293 14 H 3.484493 4.041673 4.045348 2.468050 2.562137 15 H 2.784608 2.929063 2.400732 3.455691 4.022989 16 H 3.483266 4.046929 2.464526 4.038883 4.158291 6 7 8 9 10 6 H 0.000000 7 H 3.753192 0.000000 8 H 4.252443 1.801607 0.000000 9 C 3.483820 2.783446 3.482460 0.000000 10 H 4.040786 2.927603 4.045944 1.075867 0.000000 11 C 4.045597 2.400610 2.464475 1.388177 2.119962 12 C 2.467948 3.455162 4.038823 1.388506 2.120351 13 H 2.562118 4.022766 4.158609 2.124620 3.054883 14 H 2.644396 4.178850 5.006392 2.130633 2.439467 15 H 4.179529 3.114230 2.553514 2.125557 3.054764 16 H 5.006520 2.553449 2.640341 2.130208 2.437322 11 12 13 14 15 11 C 0.000000 12 C 2.412134 0.000000 13 H 2.700363 1.074165 0.000000 14 H 3.378645 1.075831 1.801248 0.000000 15 H 1.074316 2.704168 2.548896 3.753686 0.000000 16 H 1.075897 3.378514 3.752002 4.252397 1.801579 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 1.411670 -0.000114 0.280503 2 1 0 1.798690 -0.002286 1.284315 3 6 0 0.981033 1.206939 -0.253372 4 6 0 0.980408 -1.204947 -0.258764 5 1 0 0.824527 -1.268515 -1.319654 6 1 0 1.310235 -2.126436 0.187907 7 1 0 0.832778 1.279438 -1.314927 8 1 0 1.302437 2.125968 0.204479 9 6 0 -1.411056 -0.002246 -0.280489 10 1 0 -1.797809 -0.005062 -1.284433 11 6 0 -0.983218 1.205627 0.253396 12 6 0 -0.978750 -1.206498 0.258806 13 1 0 -0.822885 -1.270107 1.319697 14 1 0 -1.307300 -2.128343 -0.188038 15 1 0 -0.835206 1.278754 1.314951 16 1 0 -1.305993 2.124022 -0.204775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910759 4.0215544 2.4682151 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 231.6578434947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000242 -0.000205 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619291992 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000793261 0.000368691 0.000462042 2 1 0.000068027 0.000148799 -0.000071948 3 6 -0.000227973 -0.000104659 0.000005492 4 6 -0.000642423 -0.000400223 -0.000161727 5 1 -0.000010334 -0.000113570 -0.000276239 6 1 0.000186500 -0.000540434 0.000230582 7 1 -0.000095529 -0.000387469 0.000237605 8 1 0.000102590 -0.000143113 0.000052800 9 6 -0.001155675 -0.000445495 0.000051075 10 1 -0.000035163 -0.000166207 0.000002662 11 6 0.000292114 0.000272614 0.000082719 12 6 0.000798029 0.000455470 0.000031872 13 1 0.000187588 -0.000057562 -0.000204069 14 1 -0.000190379 0.000540936 -0.000275453 15 1 0.000018193 0.000450055 -0.000036109 16 1 -0.000088825 0.000122168 -0.000131302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155675 RMS 0.000344538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688460 RMS 0.000188592 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06790 0.00822 0.01140 0.01385 0.01448 Eigenvalues --- 0.01562 0.02097 0.02171 0.02737 0.03155 Eigenvalues --- 0.03576 0.03713 0.04653 0.04699 0.04809 Eigenvalues --- 0.05389 0.05725 0.06204 0.06377 0.06650 Eigenvalues --- 0.07027 0.07318 0.11429 0.11639 0.12903 Eigenvalues --- 0.13176 0.14788 0.18410 0.30085 0.34575 Eigenvalues --- 0.36343 0.40118 0.40414 0.40617 0.40691 Eigenvalues --- 0.40786 0.40845 0.40850 0.41033 0.41938 Eigenvalues --- 0.44740 0.50468 Eigenvectors required to have negative eigenvalues: R6 R9 D11 D46 R10 1 0.53989 -0.45856 -0.18076 -0.17924 -0.17806 R13 R3 R2 R12 D43 1 0.16375 0.16314 -0.16297 -0.16257 -0.15340 RFO step: Lambda0=6.218751271D-08 Lambda=-8.13030136D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653594 RMS(Int)= 0.00003267 Iteration 2 RMS(Cart)= 0.00002845 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00006 0.00000 0.00008 0.00008 2.03312 R2 2.62356 0.00033 0.00000 0.00216 0.00215 2.62571 R3 2.62421 0.00059 0.00000 0.00212 0.00212 2.62633 R4 2.03015 -0.00003 0.00000 -0.00032 -0.00032 2.02982 R5 2.03314 0.00000 0.00000 0.00041 0.00041 2.03355 R6 3.83344 -0.00051 0.00000 -0.02248 -0.02247 3.81097 R7 2.02988 0.00012 0.00000 0.00019 0.00019 2.03007 R8 2.03305 0.00011 0.00000 0.00130 0.00129 2.03434 R9 3.82929 -0.00034 0.00000 -0.02247 -0.02248 3.80681 R10 4.99718 -0.00037 0.00000 -0.02043 -0.02041 4.97677 R11 2.03309 0.00005 0.00000 -0.00004 -0.00004 2.03305 R12 2.62327 0.00041 0.00000 0.00279 0.00279 2.62606 R13 2.62390 0.00069 0.00000 0.00281 0.00282 2.62671 R14 2.03016 -0.00004 0.00000 -0.00037 -0.00037 2.02979 R15 2.03315 -0.00001 0.00000 0.00037 0.00037 2.03352 R16 2.02988 0.00012 0.00000 0.00017 0.00017 2.03004 R17 2.03303 0.00012 0.00000 0.00136 0.00135 2.03437 A1 2.06251 0.00011 0.00000 0.00136 0.00138 2.06390 A2 2.06270 0.00009 0.00000 0.00096 0.00098 2.06368 A3 2.10443 -0.00022 0.00000 -0.00320 -0.00324 2.10119 A4 2.07312 0.00026 0.00000 0.00471 0.00471 2.07782 A5 2.07872 -0.00013 0.00000 -0.00365 -0.00364 2.07508 A6 1.77595 0.00013 0.00000 0.00468 0.00468 1.78064 A7 1.98677 0.00004 0.00000 -0.00114 -0.00114 1.98564 A8 1.68431 -0.00040 0.00000 -0.00647 -0.00647 1.67784 A9 1.75535 -0.00005 0.00000 0.00169 0.00169 1.75704 A10 2.07139 0.00018 0.00000 0.00309 0.00307 2.07446 A11 2.07910 -0.00016 0.00000 -0.00502 -0.00500 2.07410 A12 1.77392 0.00007 0.00000 0.00590 0.00590 1.77982 A13 1.98652 0.00001 0.00000 -0.00046 -0.00047 1.98605 A14 1.68294 -0.00006 0.00000 0.00047 0.00046 1.68341 A15 1.76166 -0.00006 0.00000 -0.00213 -0.00214 1.75952 A16 1.20053 -0.00001 0.00000 -0.00230 -0.00232 1.19820 A17 2.06230 0.00017 0.00000 0.00184 0.00185 2.06415 A18 2.06245 0.00016 0.00000 0.00155 0.00156 2.06402 A19 2.10519 -0.00037 0.00000 -0.00493 -0.00497 2.10022 A20 1.77513 0.00021 0.00000 0.00650 0.00651 1.78164 A21 1.68444 -0.00042 0.00000 -0.00666 -0.00667 1.67777 A22 1.75540 -0.00008 0.00000 0.00166 0.00166 1.75706 A23 2.07341 0.00024 0.00000 0.00401 0.00401 2.07742 A24 2.07887 -0.00015 0.00000 -0.00409 -0.00409 2.07478 A25 1.98670 0.00006 0.00000 -0.00091 -0.00091 1.98579 A26 1.77333 0.00011 0.00000 0.00729 0.00730 1.78063 A27 1.68305 -0.00008 0.00000 0.00034 0.00034 1.68339 A28 1.76179 -0.00007 0.00000 -0.00230 -0.00231 1.75947 A29 2.07161 0.00016 0.00000 0.00248 0.00245 2.07406 A30 2.07917 -0.00017 0.00000 -0.00516 -0.00514 2.07403 A31 1.98645 0.00003 0.00000 -0.00036 -0.00037 1.98608 A32 1.20043 0.00000 0.00000 -0.00218 -0.00220 1.19823 D1 2.87064 0.00022 0.00000 -0.00260 -0.00261 2.86804 D2 0.31459 -0.00011 0.00000 -0.00211 -0.00211 0.31248 D3 -1.59288 -0.00008 0.00000 -0.00576 -0.00575 -1.59863 D4 -0.62279 0.00017 0.00000 -0.00515 -0.00515 -0.62794 D5 3.10434 -0.00015 0.00000 -0.00465 -0.00465 3.09969 D6 1.19688 -0.00013 0.00000 -0.00830 -0.00829 1.18859 D7 -2.87976 0.00009 0.00000 0.01295 0.01296 -2.86680 D8 -0.32671 0.00015 0.00000 0.00846 0.00847 -0.31824 D9 1.58725 0.00006 0.00000 0.00769 0.00767 1.59492 D10 0.61371 0.00013 0.00000 0.01542 0.01542 0.62913 D11 -3.11643 0.00019 0.00000 0.01092 0.01093 -3.10550 D12 -1.20246 0.00010 0.00000 0.01015 0.01013 -1.19233 D13 -0.95421 -0.00022 0.00000 -0.00184 -0.00180 -0.95601 D14 1.16203 -0.00005 0.00000 0.00200 0.00201 1.16404 D15 -3.10034 -0.00011 0.00000 -0.00034 -0.00033 -3.10067 D16 1.16189 -0.00004 0.00000 0.00232 0.00234 1.16423 D17 -3.00505 0.00014 0.00000 0.00616 0.00615 -2.99890 D18 -0.98424 0.00008 0.00000 0.00382 0.00381 -0.98043 D19 -3.10045 -0.00011 0.00000 -0.00019 -0.00017 -3.10062 D20 -0.98421 0.00007 0.00000 0.00364 0.00364 -0.98057 D21 1.03661 0.00001 0.00000 0.00130 0.00130 1.03790 D22 2.29468 0.00007 0.00000 0.00861 0.00862 2.30330 D23 -1.40832 0.00019 0.00000 0.00557 0.00558 -1.40273 D24 0.37394 0.00009 0.00000 0.00491 0.00492 0.37885 D25 0.96597 0.00021 0.00000 -0.00259 -0.00260 0.96337 D26 -1.14747 0.00004 0.00000 -0.00717 -0.00718 -1.15465 D27 3.11414 0.00004 0.00000 -0.00638 -0.00639 3.10775 D28 -1.14736 0.00003 0.00000 -0.00750 -0.00751 -1.15487 D29 3.02238 -0.00015 0.00000 -0.01208 -0.01209 3.01029 D30 1.00080 -0.00014 0.00000 -0.01129 -0.01129 0.98951 D31 3.11423 0.00005 0.00000 -0.00668 -0.00668 3.10755 D32 1.00079 -0.00013 0.00000 -0.01126 -0.01126 0.98953 D33 -1.02079 -0.00012 0.00000 -0.01047 -0.01046 -1.03125 D34 -0.81055 -0.00010 0.00000 -0.00761 -0.00759 -0.81814 D35 -1.59304 -0.00007 0.00000 -0.00537 -0.00536 -1.59840 D36 2.87073 0.00021 0.00000 -0.00285 -0.00286 2.86787 D37 0.31401 -0.00008 0.00000 -0.00074 -0.00074 0.31327 D38 1.19760 -0.00014 0.00000 -0.00993 -0.00992 1.18768 D39 -0.62181 0.00014 0.00000 -0.00742 -0.00742 -0.62923 D40 3.10465 -0.00016 0.00000 -0.00530 -0.00530 3.09935 D41 1.58731 0.00006 0.00000 0.00750 0.00748 1.59478 D42 -2.87987 0.00009 0.00000 0.01326 0.01327 -2.86660 D43 -0.32645 0.00015 0.00000 0.00760 0.00761 -0.31883 D44 -1.20331 0.00013 0.00000 0.01201 0.01198 -1.19133 D45 0.61270 0.00016 0.00000 0.01777 0.01777 0.63047 D46 -3.11706 0.00022 0.00000 0.01211 0.01212 -3.10494 D47 0.37397 0.00009 0.00000 0.00487 0.00488 0.37884 D48 2.29410 0.00010 0.00000 0.01009 0.01011 2.30421 D49 -1.40845 0.00020 0.00000 0.00572 0.00574 -1.40272 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.024207 0.001800 NO RMS Displacement 0.006533 0.001200 NO Predicted change in Energy=-4.085255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419339 2.340444 4.201135 2 1 0 0.598782 2.468284 4.524570 3 6 0 -1.428219 2.434582 5.151878 4 6 0 -0.649247 1.691317 2.993946 5 1 0 -1.616504 1.777976 2.534656 6 1 0 0.159846 1.603573 2.289264 7 1 0 -2.442975 2.564384 4.824482 8 1 0 -1.212463 2.908064 6.093830 9 6 0 -1.860578 -0.133867 4.529544 10 1 0 -2.877554 -0.263065 4.203181 11 6 0 -1.634391 0.515709 5.737031 12 6 0 -0.848424 -0.225325 3.581246 13 1 0 0.164302 -0.355074 3.915267 14 1 0 -1.060144 -0.703835 2.640423 15 1 0 -0.669011 0.432822 6.200604 16 1 0 -2.445820 0.607178 6.437886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075883 0.000000 3 C 1.389465 2.122118 0.000000 4 C 1.389794 2.122278 2.411619 0.000000 5 H 2.127611 3.056760 2.704890 1.074264 0.000000 6 H 2.129245 2.436593 3.377438 1.076526 1.801681 7 H 2.129276 3.058018 1.074135 2.707502 2.558280 8 H 2.129210 2.436512 1.076109 3.377420 3.756071 9 C 2.882228 3.580457 2.677903 2.675198 2.773860 10 H 3.580654 4.432660 3.205915 3.201126 2.922340 11 C 2.676749 3.204633 2.016676 3.142782 3.442215 12 C 2.674237 3.199968 3.142952 2.014475 2.387156 13 H 2.772755 2.920851 3.442021 2.387134 3.102783 14 H 3.480530 4.045292 4.036402 2.455722 2.545606 15 H 2.774749 2.925661 2.383960 3.444830 4.018253 16 H 3.480501 4.048962 2.455347 4.032834 4.158574 6 7 8 9 10 6 H 0.000000 7 H 3.758347 0.000000 8 H 4.249665 1.800978 0.000000 9 C 3.481331 2.776101 3.481435 0.000000 10 H 4.046383 2.927343 4.050079 1.075846 0.000000 11 C 4.036067 2.384035 2.455339 1.389653 2.122413 12 C 2.455747 3.445389 4.032831 1.389996 2.122638 13 H 2.545624 4.018432 4.158087 2.127535 3.056836 14 H 2.633595 4.166964 4.999503 2.129398 2.437102 15 H 4.166082 3.095839 2.536447 2.129180 3.058042 16 H 4.999336 2.536480 2.633177 2.129184 2.436723 11 12 13 14 15 11 C 0.000000 12 C 2.411283 0.000000 13 H 2.704142 1.074253 0.000000 14 H 3.377281 1.076543 1.801703 0.000000 15 H 1.074118 2.706729 2.556942 3.757640 0.000000 16 H 1.076095 3.377147 3.755299 4.249656 1.801042 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 1.414204 -0.001723 0.275252 2 1 0 1.812647 -0.003752 1.274634 3 6 0 0.976408 1.205305 -0.255814 4 6 0 0.972644 -1.206310 -0.259092 5 1 0 0.815294 -1.276458 -1.319453 6 1 0 1.301260 -2.126380 0.193004 7 1 0 0.817220 1.281818 -1.315329 8 1 0 1.302793 2.123278 0.201142 9 6 0 -1.414956 0.000249 -0.275278 10 1 0 -1.813696 -0.001130 -1.274503 11 6 0 -0.974295 1.206449 0.255791 12 6 0 -0.974061 -1.204832 0.259025 13 1 0 -0.816792 -1.274742 1.319402 14 1 0 -1.303935 -2.124649 -0.192710 15 1 0 -0.814932 1.282196 1.315317 16 1 0 -1.299525 2.124996 -0.200801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950972 4.0377023 2.4733268 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 231.8235986610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000013 -0.002015 0.000734 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619304729 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000953168 -0.000204504 0.000386200 2 1 -0.000094213 -0.000105250 0.000035926 3 6 0.000110843 0.000701736 -0.000040543 4 6 0.000304505 -0.000070981 -0.000639764 5 1 0.000056779 0.000160035 -0.000034162 6 1 -0.000341131 -0.000225022 0.000097906 7 1 0.000154474 0.000331173 -0.000369806 8 1 -0.000123609 -0.000062417 0.000051390 9 6 0.000794468 0.000884277 0.000628974 10 1 0.000065074 0.000112469 0.000011862 11 6 -0.000329760 -0.000804690 0.000281984 12 6 0.000005413 -0.000504532 -0.000566919 13 1 -0.000038140 -0.000150928 0.000007253 14 1 0.000273871 0.000299246 0.000136723 15 1 0.000024526 -0.000478059 -0.000097169 16 1 0.000090068 0.000117447 0.000110144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953168 RMS 0.000363735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698244 RMS 0.000202051 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06841 0.00312 0.01210 0.01338 0.01448 Eigenvalues --- 0.01549 0.02164 0.02200 0.02738 0.03154 Eigenvalues --- 0.03597 0.03710 0.04653 0.04713 0.04815 Eigenvalues --- 0.05721 0.05788 0.06201 0.06637 0.06717 Eigenvalues --- 0.07021 0.07713 0.11630 0.11648 0.12879 Eigenvalues --- 0.13152 0.15120 0.18359 0.30097 0.34583 Eigenvalues --- 0.36348 0.40118 0.40419 0.40618 0.40691 Eigenvalues --- 0.40786 0.40848 0.40852 0.41033 0.41939 Eigenvalues --- 0.44739 0.50464 Eigenvectors required to have negative eigenvalues: R6 R9 R10 D11 R13 1 0.50952 -0.48818 -0.19425 -0.16580 0.16539 R3 D46 R2 R12 D2 1 0.16450 -0.16332 -0.16082 -0.16015 -0.14884 RFO step: Lambda0=4.571222291D-06 Lambda=-4.89362759D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529499 RMS(Int)= 0.00002227 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00009 0.00000 -0.00002 -0.00002 2.03311 R2 2.62571 -0.00030 0.00000 -0.00013 -0.00013 2.62558 R3 2.62633 0.00029 0.00000 -0.00097 -0.00097 2.62536 R4 2.02982 0.00001 0.00000 0.00033 0.00033 2.03015 R5 2.03355 -0.00001 0.00000 -0.00024 -0.00024 2.03331 R6 3.81097 0.00070 0.00000 0.00210 0.00211 3.81307 R7 2.03007 -0.00002 0.00000 0.00017 0.00017 2.03023 R8 2.03434 -0.00012 0.00000 -0.00058 -0.00057 2.03377 R9 3.80681 0.00007 0.00000 0.00544 0.00542 3.81223 R10 4.97677 -0.00030 0.00000 -0.00371 -0.00371 4.97306 R11 2.03305 -0.00008 0.00000 0.00012 0.00012 2.03318 R12 2.62606 -0.00039 0.00000 -0.00080 -0.00079 2.62527 R13 2.62671 0.00018 0.00000 -0.00167 -0.00167 2.62504 R14 2.02979 0.00002 0.00000 0.00039 0.00039 2.03018 R15 2.03352 0.00001 0.00000 -0.00018 -0.00018 2.03334 R16 2.03004 -0.00002 0.00000 0.00021 0.00021 2.03026 R17 2.03437 -0.00014 0.00000 -0.00064 -0.00063 2.03374 A1 2.06390 -0.00016 0.00000 -0.00222 -0.00222 2.06167 A2 2.06368 -0.00017 0.00000 -0.00303 -0.00303 2.06065 A3 2.10119 0.00035 0.00000 0.00483 0.00482 2.10602 A4 2.07782 -0.00030 0.00000 -0.00485 -0.00486 2.07296 A5 2.07508 0.00021 0.00000 0.00065 0.00065 2.07573 A6 1.78064 -0.00020 0.00000 -0.00199 -0.00199 1.77865 A7 1.98564 0.00001 0.00000 0.00006 0.00004 1.98568 A8 1.67784 0.00045 0.00000 0.01013 0.01014 1.68798 A9 1.75704 -0.00009 0.00000 -0.00044 -0.00045 1.75660 A10 2.07446 -0.00022 0.00000 0.00278 0.00278 2.07724 A11 2.07410 0.00027 0.00000 -0.00027 -0.00028 2.07382 A12 1.77982 -0.00015 0.00000 -0.00081 -0.00081 1.77901 A13 1.98605 -0.00005 0.00000 -0.00073 -0.00072 1.98533 A14 1.68341 0.00023 0.00000 0.00293 0.00292 1.68632 A15 1.75952 -0.00009 0.00000 -0.00519 -0.00520 1.75431 A16 1.19820 0.00007 0.00000 -0.00014 -0.00016 1.19804 A17 2.06415 -0.00023 0.00000 -0.00271 -0.00271 2.06144 A18 2.06402 -0.00027 0.00000 -0.00373 -0.00373 2.06029 A19 2.10022 0.00055 0.00000 0.00667 0.00667 2.10689 A20 1.78164 -0.00030 0.00000 -0.00385 -0.00384 1.77780 A21 1.67777 0.00048 0.00000 0.01031 0.01031 1.68808 A22 1.75706 -0.00006 0.00000 -0.00043 -0.00043 1.75663 A23 2.07742 -0.00028 0.00000 -0.00412 -0.00412 2.07330 A24 2.07478 0.00024 0.00000 0.00124 0.00124 2.07602 A25 1.98579 -0.00003 0.00000 -0.00031 -0.00032 1.98547 A26 1.78063 -0.00021 0.00000 -0.00225 -0.00225 1.77838 A27 1.68339 0.00024 0.00000 0.00297 0.00296 1.68634 A28 1.75947 -0.00007 0.00000 -0.00502 -0.00504 1.75444 A29 2.07406 -0.00019 0.00000 0.00356 0.00356 2.07761 A30 2.07403 0.00028 0.00000 -0.00010 -0.00011 2.07392 A31 1.98608 -0.00007 0.00000 -0.00094 -0.00094 1.98515 A32 1.19823 0.00006 0.00000 -0.00026 -0.00028 1.19795 D1 2.86804 -0.00019 0.00000 -0.00415 -0.00414 2.86390 D2 0.31248 -0.00004 0.00000 0.00342 0.00342 0.31590 D3 -1.59863 0.00012 0.00000 0.00501 0.00501 -1.59362 D4 -0.62794 -0.00013 0.00000 -0.00613 -0.00613 -0.63406 D5 3.09969 0.00003 0.00000 0.00144 0.00144 3.10113 D6 1.18859 0.00018 0.00000 0.00303 0.00303 1.19161 D7 -2.86680 -0.00005 0.00000 0.00342 0.00342 -2.86338 D8 -0.31824 -0.00006 0.00000 0.00639 0.00640 -0.31184 D9 1.59492 -0.00015 0.00000 -0.00058 -0.00057 1.59435 D10 0.62913 -0.00011 0.00000 0.00524 0.00524 0.63437 D11 -3.10550 -0.00013 0.00000 0.00821 0.00822 -3.09727 D12 -1.19233 -0.00022 0.00000 0.00124 0.00125 -1.19108 D13 -0.95601 0.00022 0.00000 0.00025 0.00025 -0.95576 D14 1.16404 0.00000 0.00000 -0.00182 -0.00182 1.16221 D15 -3.10067 0.00009 0.00000 0.00046 0.00046 -3.10021 D16 1.16423 -0.00001 0.00000 -0.00218 -0.00218 1.16205 D17 -2.99890 -0.00023 0.00000 -0.00425 -0.00426 -3.00316 D18 -0.98043 -0.00014 0.00000 -0.00197 -0.00197 -0.98240 D19 -3.10062 0.00010 0.00000 0.00043 0.00044 -3.10019 D20 -0.98057 -0.00012 0.00000 -0.00164 -0.00164 -0.98221 D21 1.03790 -0.00003 0.00000 0.00064 0.00064 1.03855 D22 2.30330 -0.00013 0.00000 -0.00057 -0.00059 2.30271 D23 -1.40273 -0.00021 0.00000 0.00339 0.00338 -1.39936 D24 0.37885 -0.00001 0.00000 0.00394 0.00391 0.38276 D25 0.96337 -0.00042 0.00000 -0.00876 -0.00877 0.95460 D26 -1.15465 -0.00024 0.00000 -0.01286 -0.01287 -1.16752 D27 3.10775 -0.00021 0.00000 -0.01158 -0.01158 3.09618 D28 -1.15487 -0.00022 0.00000 -0.01241 -0.01242 -1.16729 D29 3.01029 -0.00004 0.00000 -0.01651 -0.01652 2.99377 D30 0.98951 -0.00002 0.00000 -0.01523 -0.01523 0.97429 D31 3.10755 -0.00021 0.00000 -0.01130 -0.01130 3.09625 D32 0.98953 -0.00003 0.00000 -0.01540 -0.01540 0.97413 D33 -1.03125 -0.00001 0.00000 -0.01412 -0.01411 -1.04536 D34 -0.81814 -0.00007 0.00000 -0.01360 -0.01362 -0.83177 D35 -1.59840 0.00010 0.00000 0.00464 0.00464 -1.59376 D36 2.86787 -0.00018 0.00000 -0.00383 -0.00382 2.86405 D37 0.31327 -0.00007 0.00000 0.00210 0.00210 0.31536 D38 1.18768 0.00020 0.00000 0.00458 0.00458 1.19226 D39 -0.62923 -0.00009 0.00000 -0.00389 -0.00389 -0.63312 D40 3.09935 0.00003 0.00000 0.00203 0.00203 3.10138 D41 1.59478 -0.00015 0.00000 -0.00038 -0.00038 1.59440 D42 -2.86660 -0.00006 0.00000 0.00305 0.00304 -2.86356 D43 -0.31883 -0.00005 0.00000 0.00726 0.00727 -0.31156 D44 -1.19133 -0.00025 0.00000 -0.00052 -0.00052 -1.19185 D45 0.63047 -0.00016 0.00000 0.00291 0.00290 0.63338 D46 -3.10494 -0.00015 0.00000 0.00712 0.00713 -3.09781 D47 0.37884 0.00000 0.00000 0.00399 0.00395 0.38279 D48 2.30421 -0.00018 0.00000 -0.00209 -0.00212 2.30209 D49 -1.40272 -0.00022 0.00000 0.00337 0.00335 -1.39936 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.017230 0.001800 NO RMS Displacement 0.005293 0.001200 NO Predicted change in Energy=-2.225310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424549 2.340718 4.200887 2 1 0 0.593122 2.467486 4.526126 3 6 0 -1.432778 2.435348 5.152171 4 6 0 -0.648737 1.692216 2.992879 5 1 0 -1.612181 1.779409 2.525538 6 1 0 0.165010 1.600160 2.294599 7 1 0 -2.445638 2.570393 4.820486 8 1 0 -1.217561 2.910588 6.093214 9 6 0 -1.855708 -0.131903 4.532426 10 1 0 -2.873191 -0.258578 4.206442 11 6 0 -1.631301 0.515585 5.740883 12 6 0 -0.848305 -0.227226 3.580751 13 1 0 0.166255 -0.362936 3.907116 14 1 0 -1.067292 -0.699496 2.638821 15 1 0 -0.666361 0.425873 6.204586 16 1 0 -2.442526 0.605530 6.442021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389396 2.120669 0.000000 4 C 1.389280 2.119930 2.414437 0.000000 5 H 2.128927 3.056004 2.713235 1.074352 0.000000 6 H 2.128366 2.432128 3.378785 1.076223 1.801075 7 H 2.126371 3.054718 1.074308 2.709279 2.566533 8 H 2.129442 2.435299 1.075981 3.379359 3.763457 9 C 2.876106 3.571223 2.674646 2.674770 2.782089 10 H 3.571025 4.421419 3.197879 3.197894 2.927281 11 C 2.675620 3.199001 2.017791 3.146651 3.454860 12 C 2.675532 3.198893 3.146469 2.017344 2.392397 13 H 2.783001 2.928596 3.455063 2.392424 3.108252 14 H 3.477941 4.043349 4.034570 2.453738 2.540611 15 H 2.782070 2.927748 2.394360 3.452390 4.032620 16 H 3.479337 4.043847 2.455919 4.036724 4.172086 6 7 8 9 10 6 H 0.000000 7 H 3.759912 0.000000 8 H 4.249495 1.801040 0.000000 9 C 3.477242 2.780899 3.478512 0.000000 10 H 4.042365 2.926248 4.042850 1.075910 0.000000 11 C 4.034837 2.394266 2.455882 1.389233 2.120407 12 C 2.453637 3.451823 4.036669 1.389112 2.119584 13 H 2.540464 4.032449 4.172521 2.129019 3.055931 14 H 2.631629 4.165534 4.998812 2.128263 2.431690 15 H 4.166309 3.111354 2.547555 2.126448 3.054693 16 H 4.998964 2.547562 2.633534 2.129487 2.435153 11 12 13 14 15 11 C 0.000000 12 C 2.414750 0.000000 13 H 2.713983 1.074366 0.000000 14 H 3.378952 1.076210 1.800967 0.000000 15 H 1.074327 2.710009 2.567847 3.760569 0.000000 16 H 1.075998 3.379628 3.764227 4.249552 1.800948 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 1.411610 0.001307 0.276112 2 1 0 1.804529 0.001315 1.277671 3 6 0 0.974747 1.208101 -0.256072 4 6 0 0.976632 -1.206335 -0.255389 5 1 0 0.827013 -1.285011 -1.316359 6 1 0 1.301098 -2.123024 0.205761 7 1 0 0.826031 1.281521 -1.317500 8 1 0 1.299553 2.126468 0.200916 9 6 0 -1.410996 -0.000849 -0.276043 10 1 0 -1.803620 -0.001557 -1.277756 11 6 0 -0.976968 1.206810 0.256071 12 6 0 -0.974971 -1.207939 0.255416 13 1 0 -0.825253 -1.286874 1.316367 14 1 0 -1.298124 -2.124961 -0.205962 15 1 0 -0.828455 1.280970 1.317495 16 1 0 -1.303099 2.124585 -0.201202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858297 4.0410562 2.4716959 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 231.7789918000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000012 0.001326 -0.000739 Ang= 0.17 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) = -231.619305808 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 0.000655258 0.000019439 0.000205632 2 1 0.000035720 -0.000108904 0.000093899 3 6 -0.000072815 0.000334964 -0.000356208 4 6 0.000297444 0.000338576 -0.000242595 5 1 -0.000109019 -0.000201422 0.000304382 6 1 -0.000166378 0.000072215 -0.000069551 7 1 -0.000174209 -0.000434933 0.000184460 8 1 0.000000276 -0.000015503 0.000058906 9 6 -0.000847434 -0.000290107 -0.000229808 10 1 -0.000053109 0.000138596 -0.000013573 11 6 0.000317824 -0.000298130 0.000040682 12 6 -0.000021702 -0.000362808 -0.000156017 13 1 -0.000068523 0.000352211 0.000168083 14 1 0.000129798 -0.000049961 0.000088949 15 1 0.000119915 0.000470983 -0.000059655 16 1 -0.000043046 0.000034786 -0.000017588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847434 RMS 0.000253851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362935 RMS 0.000133331 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06722 0.00363 0.01275 0.01410 0.01448 Eigenvalues --- 0.01544 0.02064 0.02178 0.02739 0.03155 Eigenvalues --- 0.03607 0.03708 0.04655 0.04710 0.04817 Eigenvalues --- 0.05729 0.05903 0.06204 0.06641 0.07017 Eigenvalues --- 0.07126 0.08131 0.11635 0.11863 0.12888 Eigenvalues --- 0.13156 0.15673 0.18414 0.30096 0.34587 Eigenvalues --- 0.36392 0.40117 0.40425 0.40623 0.40691 Eigenvalues --- 0.40786 0.40849 0.40855 0.41034 0.41940 Eigenvalues --- 0.44739 0.50471 Eigenvectors required to have negative eigenvalues: R6 R9 R10 D11 R13 1 0.51369 -0.48578 -0.20138 -0.16716 0.16499 D46 R3 R2 R12 D2 1 -0.16433 0.16378 -0.16058 -0.15963 -0.15031 RFO step: Lambda0=1.019549639D-07 Lambda=-3.53702767D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00566728 RMS(Int)= 0.00003719 Iteration 2 RMS(Cart)= 0.00003064 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00005 0.00000 -0.00012 -0.00012 2.03299 R2 2.62558 0.00011 0.00000 -0.00034 -0.00034 2.62524 R3 2.62536 0.00008 0.00000 -0.00023 -0.00023 2.62512 R4 2.03015 0.00005 0.00000 -0.00018 -0.00018 2.02996 R5 2.03331 0.00004 0.00000 -0.00010 -0.00010 2.03321 R6 3.81307 -0.00017 0.00000 0.00705 0.00707 3.82015 R7 2.03023 -0.00005 0.00000 -0.00014 -0.00014 2.03009 R8 2.03377 -0.00014 0.00000 -0.00023 -0.00022 2.03354 R9 3.81223 0.00011 0.00000 0.00772 0.00767 3.81990 R10 4.97306 0.00009 0.00000 -0.00278 -0.00277 4.97029 R11 2.03318 0.00004 0.00000 -0.00016 -0.00016 2.03302 R12 2.62527 0.00019 0.00000 -0.00016 -0.00016 2.62511 R13 2.62504 0.00016 0.00000 -0.00004 -0.00004 2.62500 R14 2.03018 0.00004 0.00000 -0.00020 -0.00020 2.02998 R15 2.03334 0.00002 0.00000 -0.00011 -0.00011 2.03323 R16 2.03026 -0.00006 0.00000 -0.00015 -0.00015 2.03010 R17 2.03374 -0.00013 0.00000 -0.00021 -0.00020 2.03354 A1 2.06167 0.00003 0.00000 0.00182 0.00182 2.06350 A2 2.06065 0.00014 0.00000 0.00242 0.00243 2.06308 A3 2.10602 -0.00018 0.00000 -0.00343 -0.00344 2.10257 A4 2.07296 0.00029 0.00000 0.00058 0.00057 2.07354 A5 2.07573 -0.00012 0.00000 0.00166 0.00166 2.07738 A6 1.77865 0.00005 0.00000 -0.00005 -0.00007 1.77858 A7 1.98568 0.00001 0.00000 0.00089 0.00088 1.98656 A8 1.68798 -0.00034 0.00000 -0.00491 -0.00490 1.68308 A9 1.75660 -0.00002 0.00000 -0.00073 -0.00073 1.75587 A10 2.07724 0.00004 0.00000 -0.00356 -0.00356 2.07368 A11 2.07382 -0.00005 0.00000 0.00475 0.00476 2.07859 A12 1.77901 0.00006 0.00000 -0.00262 -0.00263 1.77638 A13 1.98533 0.00005 0.00000 0.00072 0.00072 1.98605 A14 1.68632 -0.00020 0.00000 -0.00207 -0.00209 1.68423 A15 1.75431 0.00006 0.00000 0.00120 0.00119 1.75550 A16 1.19804 0.00000 0.00000 0.00554 0.00551 1.20355 A17 2.06144 0.00009 0.00000 0.00195 0.00195 2.06339 A18 2.06029 0.00023 0.00000 0.00262 0.00263 2.06292 A19 2.10689 -0.00035 0.00000 -0.00397 -0.00398 2.10292 A20 1.77780 0.00015 0.00000 0.00048 0.00046 1.77827 A21 1.68808 -0.00036 0.00000 -0.00493 -0.00493 1.68315 A22 1.75663 -0.00005 0.00000 -0.00072 -0.00072 1.75591 A23 2.07330 0.00026 0.00000 0.00035 0.00035 2.07365 A24 2.07602 -0.00016 0.00000 0.00148 0.00148 2.07749 A25 1.98547 0.00004 0.00000 0.00099 0.00099 1.98646 A26 1.77838 0.00011 0.00000 -0.00219 -0.00219 1.77618 A27 1.68634 -0.00021 0.00000 -0.00206 -0.00208 1.68426 A28 1.75444 0.00004 0.00000 0.00114 0.00113 1.75556 A29 2.07761 0.00001 0.00000 -0.00381 -0.00381 2.07380 A30 2.07392 -0.00006 0.00000 0.00471 0.00472 2.07864 A31 1.98515 0.00008 0.00000 0.00078 0.00079 1.98593 A32 1.19795 0.00002 0.00000 0.00559 0.00555 1.20350 D1 2.86390 0.00026 0.00000 0.00434 0.00435 2.86824 D2 0.31590 -0.00005 0.00000 -0.00159 -0.00159 0.31431 D3 -1.59362 -0.00001 0.00000 -0.00136 -0.00135 -1.59497 D4 -0.63406 0.00026 0.00000 0.00741 0.00740 -0.62666 D5 3.10113 -0.00005 0.00000 0.00147 0.00147 3.10259 D6 1.19161 -0.00001 0.00000 0.00171 0.00170 1.19331 D7 -2.86338 -0.00012 0.00000 -0.00903 -0.00903 -2.87241 D8 -0.31184 -0.00002 0.00000 -0.00531 -0.00529 -0.31713 D9 1.59435 0.00007 0.00000 -0.00361 -0.00361 1.59074 D10 0.63437 -0.00010 0.00000 -0.01198 -0.01197 0.62241 D11 -3.09727 0.00001 0.00000 -0.00826 -0.00823 -3.10550 D12 -1.19108 0.00009 0.00000 -0.00655 -0.00654 -1.19762 D13 -0.95576 -0.00029 0.00000 0.00051 0.00051 -0.95525 D14 1.16221 -0.00009 0.00000 -0.00056 -0.00056 1.16166 D15 -3.10021 -0.00016 0.00000 -0.00099 -0.00099 -3.10120 D16 1.16205 -0.00008 0.00000 -0.00046 -0.00046 1.16160 D17 -3.00316 0.00011 0.00000 -0.00152 -0.00152 -3.00468 D18 -0.98240 0.00005 0.00000 -0.00196 -0.00196 -0.98435 D19 -3.10019 -0.00017 0.00000 -0.00099 -0.00099 -3.10117 D20 -0.98221 0.00003 0.00000 -0.00206 -0.00206 -0.98427 D21 1.03855 -0.00003 0.00000 -0.00249 -0.00249 1.03606 D22 2.30271 0.00003 0.00000 -0.00590 -0.00596 2.29675 D23 -1.39936 0.00012 0.00000 -0.00386 -0.00388 -1.40324 D24 0.38276 -0.00006 0.00000 -0.00540 -0.00546 0.37731 D25 0.95460 0.00013 0.00000 0.01044 0.01044 0.96504 D26 -1.16752 0.00016 0.00000 0.01570 0.01570 -1.15182 D27 3.09618 0.00012 0.00000 0.01518 0.01518 3.11136 D28 -1.16729 0.00014 0.00000 0.01556 0.01555 -1.15173 D29 2.99377 0.00017 0.00000 0.02082 0.02081 3.01458 D30 0.97429 0.00013 0.00000 0.02030 0.02030 0.99458 D31 3.09625 0.00012 0.00000 0.01509 0.01510 3.11135 D32 0.97413 0.00015 0.00000 0.02036 0.02035 0.99448 D33 -1.04536 0.00011 0.00000 0.01983 0.01984 -1.02552 D34 -0.83177 0.00009 0.00000 0.01504 0.01505 -0.81672 D35 -1.59376 0.00001 0.00000 -0.00123 -0.00123 -1.59499 D36 2.86405 0.00026 0.00000 0.00424 0.00425 2.86830 D37 0.31536 -0.00002 0.00000 -0.00118 -0.00118 0.31418 D38 1.19226 -0.00002 0.00000 0.00124 0.00123 1.19349 D39 -0.63312 0.00023 0.00000 0.00671 0.00671 -0.62640 D40 3.10138 -0.00005 0.00000 0.00129 0.00128 3.10266 D41 1.59440 0.00007 0.00000 -0.00369 -0.00369 1.59071 D42 -2.86356 -0.00011 0.00000 -0.00892 -0.00892 -2.87248 D43 -0.31156 -0.00002 0.00000 -0.00559 -0.00557 -0.31714 D44 -1.19185 0.00012 0.00000 -0.00603 -0.00602 -1.19786 D45 0.63338 -0.00006 0.00000 -0.01126 -0.01125 0.62213 D46 -3.09781 0.00003 0.00000 -0.00793 -0.00790 -3.10571 D47 0.38279 -0.00007 0.00000 -0.00542 -0.00547 0.37732 D48 2.30209 0.00007 0.00000 -0.00545 -0.00550 2.29659 D49 -1.39936 0.00013 0.00000 -0.00387 -0.00389 -1.40326 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.022603 0.001800 NO RMS Displacement 0.005668 0.001200 NO Predicted change in Energy=-1.771948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420478 2.340126 4.200859 2 1 0 0.597822 2.464370 4.524886 3 6 0 -1.428960 2.436793 5.151406 4 6 0 -0.650887 1.694555 2.992594 5 1 0 -1.619426 1.780860 2.535915 6 1 0 0.155622 1.603116 2.286064 7 1 0 -2.441923 2.570001 4.819607 8 1 0 -1.214576 2.909807 6.093702 9 6 0 -1.858975 -0.132623 4.529770 10 1 0 -2.875741 -0.258188 4.201412 11 6 0 -1.634105 0.513399 5.738832 12 6 0 -0.846938 -0.228696 3.583133 13 1 0 0.165548 -0.356725 3.918646 14 1 0 -1.055331 -0.704602 2.640753 15 1 0 -0.668545 0.425065 6.201259 16 1 0 -2.444845 0.605909 6.440105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075810 0.000000 3 C 1.389215 2.121588 0.000000 4 C 1.389156 2.121275 2.411801 0.000000 5 H 2.126568 3.056040 2.703206 1.074277 0.000000 6 H 2.131083 2.439185 3.378772 1.076105 1.801336 7 H 2.126483 3.055826 1.074211 2.704106 2.552350 8 H 2.130254 2.438111 1.075930 3.378084 3.754501 9 C 2.879573 3.574947 2.678291 2.675998 2.773853 10 H 3.574850 4.425223 3.202903 3.197565 2.917178 11 C 2.678653 3.203350 2.021534 3.147009 3.444612 12 C 2.676247 3.197942 3.146913 2.021402 2.394101 13 H 2.774180 2.917698 3.444691 2.394135 3.109235 14 H 3.479559 4.040452 4.038730 2.458316 2.550826 15 H 2.780394 2.927913 2.393214 3.450716 4.022076 16 H 3.481349 4.047192 2.458639 4.035934 4.159871 6 7 8 9 10 6 H 0.000000 7 H 3.755122 0.000000 8 H 4.252410 1.801435 0.000000 9 C 3.479311 2.779930 3.481022 0.000000 10 H 4.040071 2.927288 4.046780 1.075825 0.000000 11 C 4.038838 2.393148 2.458600 1.389151 2.121477 12 C 2.458261 3.450441 4.035878 1.389090 2.121128 13 H 2.550764 4.021984 4.160029 2.126590 3.055995 14 H 2.630165 4.170499 5.001217 2.131054 2.439024 15 H 4.170827 3.107182 2.546304 2.126502 3.055803 16 H 5.001290 2.546307 2.634673 2.130271 2.438049 11 12 13 14 15 11 C 0.000000 12 C 2.411923 0.000000 13 H 2.703506 1.074285 0.000000 14 H 3.378846 1.076102 1.801270 0.000000 15 H 1.074219 2.704405 2.552886 3.755390 0.000000 16 H 1.075937 3.378189 3.754807 4.252443 1.801386 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 1.412737 -0.000347 0.278350 2 1 0 1.804849 -0.002557 1.280153 3 6 0 0.977697 1.206665 -0.254362 4 6 0 0.977403 -1.205132 -0.258989 5 1 0 0.822006 -1.272832 -1.319809 6 1 0 1.301778 -2.126785 0.191943 7 1 0 0.826167 1.279511 -1.315334 8 1 0 1.300761 2.125612 0.202574 9 6 0 -1.412520 -0.001447 -0.278302 10 1 0 -1.804487 -0.004015 -1.280178 11 6 0 -0.978783 1.205986 0.254350 12 6 0 -0.976507 -1.205932 0.258987 13 1 0 -0.821092 -1.273708 1.319807 14 1 0 -1.300213 -2.127789 -0.192000 15 1 0 -0.827378 1.279167 1.315326 16 1 0 -1.302557 2.124640 -0.202691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919050 4.0309081 2.4711770 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 231.7436886743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000120 0.000189 Ang= -0.03 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) = -231.619319388 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 0.000129666 0.000009608 0.000019213 2 1 0.000018165 -0.000038558 0.000036434 3 6 -0.000097854 0.000006353 -0.000076022 4 6 0.000012695 -0.000045213 -0.000138867 5 1 0.000014277 -0.000111608 -0.000027528 6 1 0.000018999 -0.000000318 0.000174261 7 1 -0.000085993 -0.000087493 0.000085862 8 1 0.000021856 -0.000019550 0.000043484 9 6 -0.000205856 -0.000111087 -0.000062731 10 1 -0.000025079 0.000047340 -0.000004286 11 6 0.000171287 0.000024246 0.000033205 12 6 0.000144439 -0.000015864 -0.000124039 13 1 0.000020660 0.000076460 -0.000073563 14 1 -0.000130771 0.000100153 0.000091354 15 1 0.000037503 0.000132112 0.000039651 16 1 -0.000043991 0.000033419 -0.000016428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205856 RMS 0.000082488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152364 RMS 0.000049418 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06665 0.00621 0.01224 0.01294 0.01448 Eigenvalues --- 0.01554 0.01749 0.02178 0.02741 0.03156 Eigenvalues --- 0.03614 0.03711 0.04656 0.04731 0.04840 Eigenvalues --- 0.05730 0.05943 0.06205 0.06647 0.07018 Eigenvalues --- 0.07133 0.08384 0.11640 0.12162 0.12895 Eigenvalues --- 0.13165 0.15732 0.18445 0.30139 0.34583 Eigenvalues --- 0.36415 0.40119 0.40426 0.40623 0.40692 Eigenvalues --- 0.40786 0.40849 0.40860 0.41038 0.41942 Eigenvalues --- 0.44740 0.50493 Eigenvectors required to have negative eigenvalues: R6 R9 R10 R13 R3 1 0.51444 -0.48550 -0.21803 0.16412 0.16337 D11 R2 R12 D46 D2 1 -0.16297 -0.16131 -0.16082 -0.16033 -0.15122 RFO step: Lambda0=5.166041206D-10 Lambda=-6.67745495D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291981 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00002 0.00000 0.00008 0.00008 2.03306 R2 2.62524 0.00010 0.00000 0.00009 0.00009 2.62532 R3 2.62512 0.00006 0.00000 0.00005 0.00005 2.62517 R4 2.02996 0.00004 0.00000 0.00010 0.00010 2.03006 R5 2.03321 0.00003 0.00000 0.00014 0.00014 2.03335 R6 3.82015 -0.00015 0.00000 -0.00067 -0.00067 3.81948 R7 2.03009 -0.00001 0.00000 -0.00012 -0.00012 2.02997 R8 2.03354 -0.00010 0.00000 -0.00025 -0.00025 2.03330 R9 3.81990 -0.00010 0.00000 -0.00118 -0.00119 3.81870 R10 4.97029 -0.00004 0.00000 0.00338 0.00338 4.97367 R11 2.03302 0.00002 0.00000 0.00003 0.00003 2.03304 R12 2.62511 0.00014 0.00000 0.00031 0.00031 2.62542 R13 2.62500 0.00009 0.00000 0.00027 0.00027 2.62527 R14 2.02998 0.00004 0.00000 0.00007 0.00007 2.03005 R15 2.03323 0.00003 0.00000 0.00012 0.00012 2.03334 R16 2.03010 -0.00001 0.00000 -0.00014 -0.00014 2.02996 R17 2.03354 -0.00010 0.00000 -0.00024 -0.00024 2.03330 A1 2.06350 -0.00002 0.00000 -0.00089 -0.00089 2.06261 A2 2.06308 0.00002 0.00000 -0.00044 -0.00044 2.06264 A3 2.10257 0.00000 0.00000 0.00106 0.00106 2.10363 A4 2.07354 0.00009 0.00000 0.00176 0.00176 2.07530 A5 2.07738 -0.00002 0.00000 -0.00004 -0.00004 2.07734 A6 1.77858 -0.00001 0.00000 -0.00122 -0.00122 1.77735 A7 1.98656 -0.00001 0.00000 -0.00024 -0.00024 1.98632 A8 1.68308 -0.00006 0.00000 -0.00057 -0.00057 1.68251 A9 1.75587 -0.00002 0.00000 -0.00082 -0.00082 1.75505 A10 2.07368 0.00003 0.00000 0.00184 0.00184 2.07551 A11 2.07859 -0.00004 0.00000 -0.00213 -0.00213 2.07645 A12 1.77638 0.00001 0.00000 0.00074 0.00074 1.77712 A13 1.98605 0.00002 0.00000 0.00090 0.00090 1.98695 A14 1.68423 -0.00006 0.00000 -0.00136 -0.00136 1.68286 A15 1.75550 0.00002 0.00000 -0.00040 -0.00040 1.75510 A16 1.20355 -0.00004 0.00000 -0.00252 -0.00253 1.20102 A17 2.06339 0.00001 0.00000 -0.00071 -0.00071 2.06268 A18 2.06292 0.00006 0.00000 -0.00017 -0.00017 2.06275 A19 2.10292 -0.00007 0.00000 0.00047 0.00046 2.10338 A20 1.77827 0.00002 0.00000 -0.00067 -0.00067 1.77760 A21 1.68315 -0.00007 0.00000 -0.00069 -0.00069 1.68246 A22 1.75591 -0.00004 0.00000 -0.00087 -0.00086 1.75504 A23 2.07365 0.00009 0.00000 0.00157 0.00157 2.07522 A24 2.07749 -0.00004 0.00000 -0.00024 -0.00025 2.07725 A25 1.98646 0.00000 0.00000 -0.00006 -0.00006 1.98639 A26 1.77618 0.00003 0.00000 0.00112 0.00112 1.77730 A27 1.68426 -0.00007 0.00000 -0.00142 -0.00143 1.68283 A28 1.75556 0.00002 0.00000 -0.00051 -0.00051 1.75505 A29 2.07380 0.00002 0.00000 0.00163 0.00163 2.07543 A30 2.07864 -0.00005 0.00000 -0.00221 -0.00221 2.07643 A31 1.98593 0.00004 0.00000 0.00107 0.00107 1.98700 A32 1.20350 -0.00003 0.00000 -0.00243 -0.00244 1.20106 D1 2.86824 0.00007 0.00000 0.00332 0.00332 2.87157 D2 0.31431 -0.00003 0.00000 0.00069 0.00069 0.31500 D3 -1.59497 0.00002 0.00000 0.00251 0.00251 -1.59246 D4 -0.62666 0.00007 0.00000 0.00239 0.00239 -0.62427 D5 3.10259 -0.00003 0.00000 -0.00025 -0.00025 3.10235 D6 1.19331 0.00002 0.00000 0.00158 0.00158 1.19489 D7 -2.87241 -0.00003 0.00000 0.00025 0.00025 -2.87216 D8 -0.31713 0.00000 0.00000 0.00165 0.00165 -0.31548 D9 1.59074 0.00002 0.00000 0.00076 0.00076 1.59151 D10 0.62241 -0.00002 0.00000 0.00127 0.00127 0.62368 D11 -3.10550 0.00001 0.00000 0.00267 0.00268 -3.10282 D12 -1.19762 0.00003 0.00000 0.00179 0.00179 -1.19583 D13 -0.95525 -0.00008 0.00000 -0.00308 -0.00308 -0.95833 D14 1.16166 -0.00001 0.00000 -0.00182 -0.00182 1.15984 D15 -3.10120 -0.00003 0.00000 -0.00225 -0.00225 -3.10345 D16 1.16160 -0.00001 0.00000 -0.00172 -0.00172 1.15987 D17 -3.00468 0.00007 0.00000 -0.00046 -0.00046 -3.00515 D18 -0.98435 0.00004 0.00000 -0.00089 -0.00089 -0.98525 D19 -3.10117 -0.00004 0.00000 -0.00229 -0.00229 -3.10347 D20 -0.98427 0.00003 0.00000 -0.00103 -0.00103 -0.98530 D21 1.03606 0.00001 0.00000 -0.00147 -0.00147 1.03459 D22 2.29675 0.00002 0.00000 0.00207 0.00206 2.29881 D23 -1.40324 0.00006 0.00000 0.00377 0.00376 -1.39947 D24 0.37731 0.00001 0.00000 0.00229 0.00228 0.37959 D25 0.96504 -0.00001 0.00000 -0.00472 -0.00472 0.96032 D26 -1.15182 -0.00002 0.00000 -0.00628 -0.00628 -1.15810 D27 3.11136 -0.00005 0.00000 -0.00690 -0.00690 3.10446 D28 -1.15173 -0.00003 0.00000 -0.00642 -0.00642 -1.15816 D29 3.01458 -0.00004 0.00000 -0.00798 -0.00798 3.00660 D30 0.99458 -0.00006 0.00000 -0.00861 -0.00861 0.98598 D31 3.11135 -0.00004 0.00000 -0.00691 -0.00691 3.10443 D32 0.99448 -0.00005 0.00000 -0.00847 -0.00847 0.98601 D33 -1.02552 -0.00008 0.00000 -0.00910 -0.00910 -1.03462 D34 -0.81672 -0.00005 0.00000 -0.00703 -0.00703 -0.82375 D35 -1.59499 0.00003 0.00000 0.00255 0.00255 -1.59243 D36 2.86830 0.00007 0.00000 0.00323 0.00323 2.87153 D37 0.31418 -0.00002 0.00000 0.00095 0.00095 0.31514 D38 1.19349 0.00002 0.00000 0.00121 0.00120 1.19470 D39 -0.62640 0.00006 0.00000 0.00188 0.00188 -0.62452 D40 3.10266 -0.00003 0.00000 -0.00039 -0.00040 3.10227 D41 1.59071 0.00002 0.00000 0.00079 0.00080 1.59151 D42 -2.87248 -0.00003 0.00000 0.00036 0.00036 -2.87212 D43 -0.31714 0.00000 0.00000 0.00160 0.00160 -0.31554 D44 -1.19786 0.00004 0.00000 0.00225 0.00225 -1.19561 D45 0.62213 -0.00001 0.00000 0.00182 0.00182 0.62395 D46 -3.10571 0.00002 0.00000 0.00305 0.00306 -3.10265 D47 0.37732 0.00001 0.00000 0.00227 0.00226 0.37958 D48 2.29659 0.00004 0.00000 0.00240 0.00239 2.29898 D49 -1.40326 0.00006 0.00000 0.00383 0.00382 -1.39944 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011652 0.001800 NO RMS Displacement 0.002921 0.001200 NO Predicted change in Energy=-3.337227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421514 2.340042 4.201285 2 1 0 0.596206 2.464102 4.527336 3 6 0 -1.431024 2.436752 5.150804 4 6 0 -0.649073 1.694096 2.992651 5 1 0 -1.615769 1.779374 2.532039 6 1 0 0.160820 1.602150 2.290268 7 1 0 -2.444610 2.567208 4.819644 8 1 0 -1.217656 2.910119 6.093238 9 6 0 -1.858615 -0.132495 4.530596 10 1 0 -2.876055 -0.256911 4.203839 11 6 0 -1.632045 0.513667 5.739454 12 6 0 -0.848318 -0.228560 3.581891 13 1 0 0.165111 -0.358117 3.913707 14 1 0 -1.061497 -0.702417 2.639693 15 1 0 -0.665676 0.428052 6.200790 16 1 0 -2.442024 0.606107 6.441710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389262 2.121113 0.000000 4 C 1.389182 2.121058 2.412594 0.000000 5 H 2.127669 3.056615 2.706327 1.074214 0.000000 6 H 2.129691 2.436595 3.378342 1.075975 1.801701 7 H 2.127649 3.056573 1.074264 2.706322 2.557498 8 H 2.130333 2.437432 1.076004 3.378704 3.757555 9 C 2.878740 3.573300 2.677410 2.676696 2.776409 10 H 3.573366 4.423252 3.200106 3.198883 2.920564 11 C 2.677125 3.199770 2.021182 3.147153 3.448158 12 C 2.676477 3.198585 3.147209 2.020769 2.392273 13 H 2.776129 2.920154 3.448093 2.392241 3.106349 14 H 3.479181 4.042031 4.036906 2.457223 2.545210 15 H 2.777290 2.922036 2.392301 3.448956 4.023491 16 H 3.479726 4.043243 2.457605 4.036632 4.164707 6 7 8 9 10 6 H 0.000000 7 H 3.757305 0.000000 8 H 4.251301 1.801402 0.000000 9 C 3.479393 2.777649 3.479968 0.000000 10 H 4.042335 2.922500 4.043538 1.075841 0.000000 11 C 4.036836 2.392351 2.457614 1.389315 2.121194 12 C 2.457264 3.449130 4.036655 1.389233 2.121165 13 H 2.545234 4.023542 4.164585 2.127657 3.056650 14 H 2.631954 4.166009 5.000177 2.129723 2.436729 15 H 4.165787 3.106148 2.544977 2.127643 3.056593 16 H 5.000137 2.544999 2.632296 2.130318 2.437468 11 12 13 14 15 11 C 0.000000 12 C 2.412510 0.000000 13 H 2.706128 1.074209 0.000000 14 H 3.378298 1.075975 1.801727 0.000000 15 H 1.074258 2.706128 2.557150 3.757132 0.000000 16 H 1.075999 3.378629 3.757351 4.251285 1.801432 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 1.412243 -0.000541 0.277657 2 1 0 1.803584 -0.001060 1.279807 3 6 0 0.977845 1.206170 -0.256379 4 6 0 0.976855 -1.206423 -0.257238 5 1 0 0.821865 -1.278448 -1.317769 6 1 0 1.300515 -2.125824 0.198468 7 1 0 0.823499 1.279050 -1.316996 8 1 0 1.301426 2.125476 0.199643 9 6 0 -1.412425 0.000068 -0.277677 10 1 0 -1.803863 -0.000244 -1.279779 11 6 0 -0.977214 1.206538 0.256382 12 6 0 -0.977328 -1.205972 0.257231 13 1 0 -0.822334 -1.277937 1.317761 14 1 0 -1.301344 -2.125278 -0.198414 15 1 0 -0.822785 1.279213 1.316995 16 1 0 -1.300422 2.126006 -0.199568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899279 4.0333300 2.4713350 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 231.7492966836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000081 0.000307 Ang= -0.04 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) = -231.619322026 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000101000 0.000125389 0.000111014 2 1 0.000004067 0.000022735 -0.000013510 3 6 -0.000033966 -0.000086133 -0.000019640 4 6 0.000080793 -0.000116612 0.000038500 5 1 0.000007479 0.000071220 0.000007500 6 1 -0.000036007 -0.000017034 -0.000060105 7 1 0.000044793 0.000019576 -0.000051271 8 1 0.000029382 -0.000000613 -0.000023632 9 6 0.000056110 0.000054246 0.000193509 10 1 -0.000001116 -0.000028145 -0.000001092 11 6 0.000017008 0.000021504 -0.000053468 12 6 -0.000105512 0.000074847 -0.000080094 13 1 -0.000020168 -0.000056832 0.000031983 14 1 0.000073640 -0.000018248 -0.000024639 15 1 -0.000010456 -0.000050445 -0.000036903 16 1 -0.000005047 -0.000015455 -0.000018154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193509 RMS 0.000060048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125111 RMS 0.000026016 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06596 0.00500 0.01085 0.01309 0.01448 Eigenvalues --- 0.01553 0.02082 0.02187 0.02745 0.03157 Eigenvalues --- 0.03654 0.03713 0.04658 0.04756 0.04847 Eigenvalues --- 0.05731 0.05979 0.06211 0.06646 0.07022 Eigenvalues --- 0.07163 0.08433 0.11641 0.12225 0.12903 Eigenvalues --- 0.13161 0.15811 0.18468 0.30179 0.34586 Eigenvalues --- 0.36436 0.40120 0.40428 0.40625 0.40692 Eigenvalues --- 0.40787 0.40849 0.40863 0.41042 0.41945 Eigenvalues --- 0.44739 0.50539 Eigenvectors required to have negative eigenvalues: R6 R9 R10 R13 R3 1 -0.51726 0.48607 0.22334 -0.16351 -0.16203 D11 R2 R12 D46 D2 1 0.16091 0.16018 0.15896 0.15726 0.15189 RFO step: Lambda0=2.455909062D-08 Lambda=-8.75053244D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055107 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R2 2.62532 -0.00010 0.00000 0.00004 0.00004 2.62536 R3 2.62517 0.00004 0.00000 0.00014 0.00014 2.62531 R4 2.03006 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R5 2.03335 -0.00002 0.00000 -0.00004 -0.00004 2.03331 R6 3.81948 0.00001 0.00000 -0.00121 -0.00121 3.81827 R7 2.02997 0.00000 0.00000 0.00002 0.00002 2.02999 R8 2.03330 0.00002 0.00000 0.00002 0.00002 2.03331 R9 3.81870 0.00001 0.00000 -0.00031 -0.00031 3.81840 R10 4.97367 -0.00001 0.00000 -0.00137 -0.00137 4.97230 R11 2.03304 0.00000 0.00000 0.00002 0.00002 2.03307 R12 2.62542 -0.00013 0.00000 -0.00013 -0.00013 2.62530 R13 2.62527 0.00001 0.00000 -0.00002 -0.00002 2.62525 R14 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R15 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 R17 2.03330 0.00002 0.00000 0.00001 0.00001 2.03331 A1 2.06261 0.00001 0.00000 0.00021 0.00021 2.06282 A2 2.06264 0.00001 0.00000 0.00018 0.00018 2.06282 A3 2.10363 -0.00002 0.00000 -0.00056 -0.00056 2.10308 A4 2.07530 -0.00002 0.00000 -0.00073 -0.00073 2.07457 A5 2.07734 -0.00003 0.00000 -0.00022 -0.00022 2.07712 A6 1.77735 0.00002 0.00000 0.00047 0.00047 1.77783 A7 1.98632 0.00003 0.00000 0.00025 0.00025 1.98657 A8 1.68251 0.00002 0.00000 0.00063 0.00063 1.68314 A9 1.75505 0.00001 0.00000 0.00015 0.00015 1.75520 A10 2.07551 -0.00004 0.00000 -0.00064 -0.00064 2.07487 A11 2.07645 0.00004 0.00000 0.00052 0.00052 2.07697 A12 1.77712 0.00001 0.00000 0.00056 0.00056 1.77769 A13 1.98695 -0.00001 0.00000 -0.00029 -0.00029 1.98666 A14 1.68286 0.00002 0.00000 0.00035 0.00035 1.68321 A15 1.75510 0.00000 0.00000 -0.00022 -0.00022 1.75488 A16 1.20102 0.00001 0.00000 0.00036 0.00036 1.20138 A17 2.06268 -0.00001 0.00000 0.00011 0.00011 2.06279 A18 2.06275 -0.00002 0.00000 0.00000 0.00000 2.06275 A19 2.10338 0.00003 0.00000 -0.00014 -0.00014 2.10324 A20 1.77760 -0.00001 0.00000 0.00007 0.00007 1.77766 A21 1.68246 0.00003 0.00000 0.00069 0.00069 1.68315 A22 1.75504 0.00001 0.00000 0.00015 0.00015 1.75520 A23 2.07522 -0.00001 0.00000 -0.00059 -0.00059 2.07463 A24 2.07725 -0.00002 0.00000 -0.00006 -0.00006 2.07718 A25 1.98639 0.00002 0.00000 0.00016 0.00016 1.98655 A26 1.77730 -0.00001 0.00000 0.00025 0.00025 1.77755 A27 1.68283 0.00003 0.00000 0.00038 0.00038 1.68321 A28 1.75505 0.00000 0.00000 -0.00015 -0.00015 1.75490 A29 2.07543 -0.00004 0.00000 -0.00049 -0.00049 2.07494 A30 2.07643 0.00004 0.00000 0.00055 0.00055 2.07698 A31 1.98700 -0.00002 0.00000 -0.00036 -0.00036 1.98664 A32 1.20106 0.00001 0.00000 0.00031 0.00031 1.20137 D1 2.87157 -0.00002 0.00000 -0.00061 -0.00061 2.87096 D2 0.31500 0.00001 0.00000 0.00059 0.00059 0.31559 D3 -1.59246 0.00001 0.00000 0.00018 0.00018 -1.59228 D4 -0.62427 -0.00004 0.00000 -0.00110 -0.00110 -0.62537 D5 3.10235 0.00000 0.00000 0.00010 0.00010 3.10245 D6 1.19489 -0.00001 0.00000 -0.00031 -0.00031 1.19458 D7 -2.87216 0.00003 0.00000 0.00112 0.00112 -2.87104 D8 -0.31548 0.00000 0.00000 0.00026 0.00026 -0.31522 D9 1.59151 0.00001 0.00000 0.00059 0.00059 1.59210 D10 0.62368 0.00004 0.00000 0.00160 0.00160 0.62528 D11 -3.10282 0.00001 0.00000 0.00074 0.00074 -3.10208 D12 -1.19583 0.00002 0.00000 0.00107 0.00107 -1.19477 D13 -0.95833 -0.00003 0.00000 -0.00087 -0.00087 -0.95919 D14 1.15984 -0.00003 0.00000 -0.00126 -0.00126 1.15858 D15 -3.10345 -0.00001 0.00000 -0.00088 -0.00088 -3.10433 D16 1.15987 -0.00003 0.00000 -0.00131 -0.00131 1.15856 D17 -3.00515 -0.00004 0.00000 -0.00170 -0.00170 -3.00685 D18 -0.98525 -0.00001 0.00000 -0.00133 -0.00133 -0.98658 D19 -3.10347 0.00000 0.00000 -0.00086 -0.00086 -3.10433 D20 -0.98530 -0.00001 0.00000 -0.00125 -0.00125 -0.98655 D21 1.03459 0.00002 0.00000 -0.00087 -0.00087 1.03372 D22 2.29881 0.00002 0.00000 0.00066 0.00066 2.29947 D23 -1.39947 -0.00003 0.00000 -0.00029 -0.00029 -1.39977 D24 0.37959 -0.00001 0.00000 -0.00009 -0.00009 0.37950 D25 0.96032 -0.00005 0.00000 -0.00065 -0.00065 0.95967 D26 -1.15810 -0.00002 0.00000 -0.00032 -0.00032 -1.15842 D27 3.10446 0.00000 0.00000 -0.00002 -0.00002 3.10444 D28 -1.15816 -0.00001 0.00000 -0.00023 -0.00023 -1.15838 D29 3.00660 0.00002 0.00000 0.00010 0.00010 3.00671 D30 0.98598 0.00003 0.00000 0.00041 0.00041 0.98638 D31 3.10443 -0.00001 0.00000 0.00003 0.00003 3.10447 D32 0.98601 0.00003 0.00000 0.00036 0.00036 0.98637 D33 -1.03462 0.00004 0.00000 0.00067 0.00067 -1.03395 D34 -0.82375 0.00003 0.00000 0.00043 0.00043 -0.82333 D35 -1.59243 0.00000 0.00000 0.00011 0.00010 -1.59233 D36 2.87153 -0.00002 0.00000 -0.00055 -0.00055 2.87098 D37 0.31514 0.00001 0.00000 0.00031 0.00031 0.31545 D38 1.19470 0.00000 0.00000 0.00003 0.00003 1.19472 D39 -0.62452 -0.00003 0.00000 -0.00063 -0.00063 -0.62515 D40 3.10227 0.00000 0.00000 0.00023 0.00023 3.10250 D41 1.59151 0.00001 0.00000 0.00063 0.00063 1.59213 D42 -2.87212 0.00003 0.00000 0.00106 0.00106 -2.87106 D43 -0.31554 0.00000 0.00000 0.00041 0.00041 -0.31513 D44 -1.19561 0.00001 0.00000 0.00068 0.00068 -1.19493 D45 0.62395 0.00003 0.00000 0.00112 0.00112 0.62507 D46 -3.10265 0.00000 0.00000 0.00047 0.00047 -3.10219 D47 0.37958 -0.00001 0.00000 -0.00008 -0.00008 0.37950 D48 2.29898 0.00001 0.00000 0.00035 0.00035 2.29933 D49 -1.39944 -0.00003 0.00000 -0.00033 -0.00033 -1.39977 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-4.252718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421395 2.340474 4.201460 2 1 0 0.596212 2.465025 4.527662 3 6 0 -1.431287 2.436324 5.150687 4 6 0 -0.648736 1.694030 2.992967 5 1 0 -1.615339 1.780135 2.532290 6 1 0 0.160944 1.601603 2.290387 7 1 0 -2.444508 2.566817 4.818510 8 1 0 -1.218447 2.910083 6.093021 9 6 0 -1.858744 -0.132482 4.530837 10 1 0 -2.876282 -0.257064 4.204411 11 6 0 -1.631732 0.513881 5.739427 12 6 0 -0.848739 -0.228492 3.581832 13 1 0 0.164547 -0.358872 3.913821 14 1 0 -1.061697 -0.702025 2.639413 15 1 0 -0.665151 0.427610 6.200159 16 1 0 -2.441387 0.606121 6.442062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389281 2.121258 0.000000 4 C 1.389255 2.121230 2.412290 0.000000 5 H 2.127348 3.056394 2.705635 1.074225 0.000000 6 H 2.130082 2.437284 3.378354 1.075984 1.801547 7 H 2.127198 3.056294 1.074238 2.705396 2.556011 8 H 2.130199 2.437501 1.075983 3.378415 3.756742 9 C 2.879231 3.574053 2.676882 2.676810 2.776965 10 H 3.574028 4.424078 3.199654 3.199426 2.921667 11 C 2.677069 3.199854 2.020539 3.146757 3.448100 12 C 2.676967 3.199611 3.146731 2.020608 2.392446 13 H 2.777145 2.921905 3.448136 2.392448 3.106762 14 H 3.479480 4.042815 4.036376 2.456953 2.545410 15 H 2.777277 2.922215 2.392339 3.448213 4.023114 16 H 3.479748 4.043199 2.457151 4.036509 4.164970 6 7 8 9 10 6 H 0.000000 7 H 3.756518 0.000000 8 H 4.251454 1.801509 0.000000 9 C 3.479339 2.777065 3.479597 0.000000 10 H 4.042631 2.921959 4.043028 1.075852 0.000000 11 C 4.036422 2.392329 2.457156 1.389248 2.121211 12 C 2.456936 3.448131 4.036509 1.389223 2.121168 13 H 2.545390 4.023094 4.165051 2.127362 3.056378 14 H 2.631230 4.164848 4.999930 2.130058 2.437196 15 H 4.164974 3.106650 2.545641 2.127206 3.056287 16 H 4.999951 2.545635 2.631663 2.130208 2.437479 11 12 13 14 15 11 C 0.000000 12 C 2.412346 0.000000 13 H 2.705763 1.074227 0.000000 14 H 3.378381 1.075982 1.801539 0.000000 15 H 1.074242 2.705515 2.556227 3.756626 0.000000 16 H 1.075986 3.378465 3.756875 4.251462 1.801499 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 1.412653 0.000090 0.277633 2 1 0 1.804439 0.000021 1.279605 3 6 0 0.976983 1.206262 -0.256635 4 6 0 0.977196 -1.206028 -0.256862 5 1 0 0.822969 -1.277940 -1.317523 6 1 0 1.300692 -2.125581 0.198675 7 1 0 0.822907 1.278071 -1.317338 8 1 0 1.300510 2.125873 0.198763 9 6 0 -1.412530 -0.000172 -0.277626 10 1 0 -1.804278 -0.000335 -1.279620 11 6 0 -0.977277 1.206115 0.256637 12 6 0 -0.977014 -1.206231 0.256870 13 1 0 -0.822776 -1.278195 1.317528 14 1 0 -1.300356 -2.125810 -0.198721 15 1 0 -0.823223 1.278032 1.317340 16 1 0 -1.300949 2.125652 -0.198812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908021 4.0333166 2.4715195 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 231.7569445963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000021 -0.000156 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) = -231.619322421 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000007226 -0.000060301 0.000020087 2 1 0.000004529 -0.000001153 -0.000000667 3 6 -0.000021844 -0.000003605 -0.000007448 4 6 0.000053770 0.000004210 0.000012211 5 1 -0.000007389 -0.000007393 0.000000231 6 1 -0.000009418 0.000020788 -0.000024359 7 1 -0.000011038 -0.000003274 0.000014909 8 1 -0.000000968 0.000009772 0.000000508 9 6 -0.000032853 0.000008829 -0.000012588 10 1 -0.000001612 0.000002045 -0.000002100 11 6 0.000045558 0.000035362 0.000010336 12 6 -0.000026908 0.000015304 -0.000026375 13 1 0.000004213 0.000006528 0.000005289 14 1 0.000014281 -0.000026107 0.000002123 15 1 0.000000430 0.000009447 0.000008931 16 1 -0.000003523 -0.000010451 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060301 RMS 0.000018862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034020 RMS 0.000009112 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06665 0.00494 0.01083 0.01382 0.01456 Eigenvalues --- 0.01527 0.01960 0.02249 0.02791 0.03168 Eigenvalues --- 0.03606 0.03712 0.04666 0.04769 0.04855 Eigenvalues --- 0.05731 0.06013 0.06233 0.06646 0.06951 Eigenvalues --- 0.07043 0.08468 0.11640 0.12399 0.12887 Eigenvalues --- 0.13160 0.15828 0.18535 0.30221 0.34587 Eigenvalues --- 0.36441 0.40120 0.40428 0.40625 0.40692 Eigenvalues --- 0.40787 0.40849 0.40867 0.41045 0.41948 Eigenvalues --- 0.44739 0.50582 Eigenvectors required to have negative eigenvalues: R6 R9 R10 R13 R3 1 0.52200 -0.48185 -0.21540 0.16249 0.16228 D11 R12 R2 D46 D2 1 -0.16212 -0.16081 -0.16077 -0.15911 -0.15381 RFO step: Lambda0=2.354652882D-09 Lambda=-9.76573767D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015211 RMS(Int)= 0.00000003 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 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R2 2.62536 0.00001 0.00000 -0.00004 -0.00004 2.62532 R3 2.62531 0.00000 0.00000 -0.00001 -0.00001 2.62531 R4 2.03002 0.00001 0.00000 0.00001 0.00001 2.03002 R5 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 R6 3.81827 -0.00003 0.00000 -0.00009 -0.00009 3.81818 R7 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R8 2.03331 0.00000 0.00000 0.00000 0.00000 2.03332 R9 3.81840 -0.00002 0.00000 -0.00020 -0.00020 3.81819 R10 4.97230 0.00001 0.00000 0.00064 0.00064 4.97295 R11 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62530 0.00003 0.00000 0.00006 0.00006 2.62536 R13 2.62525 0.00002 0.00000 0.00010 0.00010 2.62535 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03332 R16 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R17 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 A1 2.06282 -0.00001 0.00000 -0.00003 -0.00003 2.06280 A2 2.06282 -0.00001 0.00000 -0.00003 -0.00003 2.06278 A3 2.10308 0.00002 0.00000 0.00017 0.00017 2.10325 A4 2.07457 0.00001 0.00000 0.00016 0.00016 2.07473 A5 2.07712 0.00000 0.00000 0.00001 0.00001 2.07714 A6 1.77783 -0.00002 0.00000 -0.00025 -0.00025 1.77758 A7 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A8 1.68314 0.00000 0.00000 -0.00004 -0.00004 1.68310 A9 1.75520 0.00000 0.00000 0.00009 0.00009 1.75530 A10 2.07487 0.00000 0.00000 -0.00004 -0.00004 2.07483 A11 2.07697 0.00001 0.00000 0.00013 0.00013 2.07710 A12 1.77769 -0.00001 0.00000 -0.00008 -0.00008 1.77760 A13 1.98666 -0.00001 0.00000 -0.00016 -0.00016 1.98650 A14 1.68321 0.00000 0.00000 -0.00009 -0.00009 1.68312 A15 1.75488 0.00001 0.00000 0.00030 0.00030 1.75518 A16 1.20138 -0.00001 0.00000 -0.00017 -0.00017 1.20121 A17 2.06279 0.00000 0.00000 0.00004 0.00004 2.06282 A18 2.06275 0.00001 0.00000 0.00007 0.00007 2.06283 A19 2.10324 -0.00001 0.00000 -0.00011 -0.00011 2.10313 A20 1.77766 0.00000 0.00000 0.00003 0.00003 1.77770 A21 1.68315 0.00000 0.00000 -0.00004 -0.00004 1.68311 A22 1.75520 0.00000 0.00000 0.00010 0.00010 1.75530 A23 2.07463 0.00001 0.00000 0.00005 0.00005 2.07468 A24 2.07718 -0.00001 0.00000 -0.00009 -0.00009 2.07710 A25 1.98655 0.00000 0.00000 -0.00001 -0.00001 1.98653 A26 1.77755 0.00000 0.00000 0.00014 0.00014 1.77770 A27 1.68321 -0.00001 0.00000 -0.00007 -0.00007 1.68314 A28 1.75490 0.00001 0.00000 0.00025 0.00025 1.75516 A29 2.07494 -0.00001 0.00000 -0.00016 -0.00016 2.07477 A30 2.07698 0.00001 0.00000 0.00010 0.00010 2.07708 A31 1.98664 0.00000 0.00000 -0.00013 -0.00013 1.98651 A32 1.20137 0.00000 0.00000 -0.00014 -0.00014 1.20122 D1 2.87096 0.00000 0.00000 0.00008 0.00008 2.87104 D2 0.31559 0.00000 0.00000 -0.00011 -0.00011 0.31548 D3 -1.59228 0.00000 0.00000 -0.00006 -0.00006 -1.59234 D4 -0.62537 0.00002 0.00000 0.00043 0.00043 -0.62494 D5 3.10245 0.00001 0.00000 0.00024 0.00024 3.10269 D6 1.19458 0.00002 0.00000 0.00029 0.00029 1.19487 D7 -2.87104 0.00000 0.00000 0.00009 0.00009 -2.87095 D8 -0.31522 0.00000 0.00000 -0.00010 -0.00010 -0.31532 D9 1.59210 0.00001 0.00000 0.00026 0.00026 1.59236 D10 0.62528 -0.00001 0.00000 -0.00026 -0.00026 0.62502 D11 -3.10208 -0.00002 0.00000 -0.00044 -0.00044 -3.10253 D12 -1.19477 0.00000 0.00000 -0.00009 -0.00009 -1.19486 D13 -0.95919 -0.00001 0.00000 -0.00026 -0.00026 -0.95945 D14 1.15858 0.00000 0.00000 -0.00021 -0.00021 1.15837 D15 -3.10433 0.00000 0.00000 -0.00021 -0.00021 -3.10454 D16 1.15856 0.00000 0.00000 -0.00016 -0.00016 1.15840 D17 -3.00685 0.00001 0.00000 -0.00011 -0.00011 -3.00696 D18 -0.98658 0.00001 0.00000 -0.00012 -0.00012 -0.98669 D19 -3.10433 0.00000 0.00000 -0.00022 -0.00022 -3.10454 D20 -0.98655 0.00001 0.00000 -0.00017 -0.00017 -0.98672 D21 1.03372 0.00000 0.00000 -0.00017 -0.00017 1.03355 D22 2.29947 0.00000 0.00000 0.00005 0.00005 2.29952 D23 -1.39977 0.00000 0.00000 -0.00009 -0.00009 -1.39986 D24 0.37950 0.00000 0.00000 -0.00009 -0.00009 0.37941 D25 0.95967 -0.00001 0.00000 -0.00027 -0.00027 0.95941 D26 -1.15842 0.00000 0.00000 -0.00011 -0.00011 -1.15853 D27 3.10444 0.00000 0.00000 -0.00001 -0.00001 3.10443 D28 -1.15838 -0.00001 0.00000 -0.00018 -0.00018 -1.15856 D29 3.00671 0.00000 0.00000 -0.00002 -0.00002 3.00669 D30 0.98638 0.00000 0.00000 0.00008 0.00008 0.98646 D31 3.10447 0.00000 0.00000 -0.00005 -0.00005 3.10442 D32 0.98637 0.00001 0.00000 0.00011 0.00011 0.98648 D33 -1.03395 0.00001 0.00000 0.00020 0.00020 -1.03375 D34 -0.82333 0.00001 0.00000 0.00031 0.00031 -0.82302 D35 -1.59233 0.00001 0.00000 0.00003 0.00003 -1.59229 D36 2.87098 0.00000 0.00000 0.00004 0.00004 2.87102 D37 0.31545 0.00000 0.00000 0.00014 0.00014 0.31559 D38 1.19472 0.00001 0.00000 0.00005 0.00005 1.19477 D39 -0.62515 0.00001 0.00000 0.00005 0.00005 -0.62510 D40 3.10250 0.00001 0.00000 0.00015 0.00015 3.10266 D41 1.59213 0.00001 0.00000 0.00019 0.00019 1.59232 D42 -2.87106 0.00000 0.00000 0.00014 0.00014 -2.87093 D43 -0.31513 0.00000 0.00000 -0.00025 -0.00025 -0.31538 D44 -1.19493 0.00000 0.00000 0.00019 0.00019 -1.19474 D45 0.62507 -0.00001 0.00000 0.00013 0.00013 0.62519 D46 -3.10219 -0.00001 0.00000 -0.00026 -0.00026 -3.10245 D47 0.37950 0.00000 0.00000 -0.00010 -0.00010 0.37940 D48 2.29933 0.00001 0.00000 0.00028 0.00028 2.29961 D49 -1.39977 0.00000 0.00000 -0.00011 -0.00011 -1.39988 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-4.765168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0205 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(4,12) 2.0206 -DE/DX = 0.0 ! ! R10 R(6,14) 2.6312 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0742 -DE/DX = 0.0 ! ! R15 R(11,16) 1.076 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(12,14) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1911 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1907 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.4974 -DE/DX = 0.0 ! ! A4 A(1,3,7) 118.8641 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0105 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8619 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.8222 -DE/DX = 0.0 ! ! A8 A(7,3,11) 96.4369 -DE/DX = 0.0 ! ! A9 A(8,3,11) 100.5658 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.8813 -DE/DX = 0.0 ! ! A11 A(1,4,6) 119.0017 -DE/DX = 0.0 ! ! A12 A(1,4,12) 101.8539 -DE/DX = 0.0 ! ! A13 A(5,4,6) 113.827 -DE/DX = 0.0 ! ! A14 A(5,4,12) 96.4408 -DE/DX = 0.0 ! ! A15 A(6,4,12) 100.5472 -DE/DX = 0.0 ! ! A16 A(4,6,14) 68.8341 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.189 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.1871 -DE/DX = 0.0 ! ! A19 A(11,9,12) 120.5068 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.8527 -DE/DX = 0.0 ! ! A21 A(3,11,15) 96.4374 -DE/DX = 0.0 ! ! A22 A(3,11,16) 100.5654 -DE/DX = 0.0 ! ! A23 A(9,11,15) 118.8673 -DE/DX = 0.0 ! ! A24 A(9,11,16) 119.0139 -DE/DX = 0.0 ! ! A25 A(15,11,16) 113.8208 -DE/DX = 0.0 ! ! A26 A(4,12,9) 101.8463 -DE/DX = 0.0 ! ! A27 A(4,12,13) 96.4409 -DE/DX = 0.0 ! ! A28 A(4,12,14) 100.5484 -DE/DX = 0.0 ! ! A29 A(9,12,13) 118.8851 -DE/DX = 0.0 ! ! A30 A(9,12,14) 119.0023 -DE/DX = 0.0 ! ! A31 A(13,12,14) 113.8262 -DE/DX = 0.0 ! ! A32 A(6,14,12) 68.8332 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 164.4938 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0818 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2309 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -35.8308 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.7572 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 68.4445 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -164.4985 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -18.0608 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) 91.2203 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 35.826 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.7363 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) -68.4551 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9578 -DE/DX = 0.0 ! ! D14 D(1,3,11,15) 66.3818 -DE/DX = 0.0 ! ! D15 D(1,3,11,16) -177.8651 -DE/DX = 0.0 ! ! D16 D(7,3,11,9) 66.3806 -DE/DX = 0.0 ! ! D17 D(7,3,11,15) -172.2797 -DE/DX = 0.0 ! ! D18 D(7,3,11,16) -56.5266 -DE/DX = 0.0 ! ! D19 D(8,3,11,9) -177.8648 -DE/DX = 0.0 ! ! D20 D(8,3,11,15) -56.5252 -DE/DX = 0.0 ! ! D21 D(8,3,11,16) 59.2279 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) 131.7497 -DE/DX = 0.0 ! ! D23 D(5,4,6,14) -80.2007 -DE/DX = 0.0 ! ! D24 D(12,4,6,14) 21.7437 -DE/DX = 0.0 ! ! D25 D(1,4,12,9) 54.9852 -DE/DX = 0.0 ! ! D26 D(1,4,12,13) -66.3726 -DE/DX = 0.0 ! ! D27 D(1,4,12,14) 177.8713 -DE/DX = 0.0 ! ! D28 D(5,4,12,9) -66.3706 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) 172.2716 -DE/DX = 0.0 ! ! D30 D(5,4,12,14) 56.5155 -DE/DX = 0.0 ! ! D31 D(6,4,12,9) 177.8729 -DE/DX = 0.0 ! ! D32 D(6,4,12,13) 56.515 -DE/DX = 0.0 ! ! D33 D(6,4,12,14) -59.241 -DE/DX = 0.0 ! ! D34 D(4,6,14,12) -47.1732 -DE/DX = 0.0 ! ! D35 D(10,9,11,3) -91.2335 -DE/DX = 0.0 ! ! D36 D(10,9,11,15) 164.4951 -DE/DX = 0.0 ! ! D37 D(10,9,11,16) 18.0741 -DE/DX = 0.0 ! ! D38 D(12,9,11,3) 68.4527 -DE/DX = 0.0 ! ! D39 D(12,9,11,15) -35.8187 -DE/DX = 0.0 ! ! D40 D(12,9,11,16) 177.7603 -DE/DX = 0.0 ! ! D41 D(10,9,12,4) 91.2224 -DE/DX = 0.0 ! ! D42 D(10,9,12,13) -164.4997 -DE/DX = 0.0 ! ! D43 D(10,9,12,14) -18.0555 -DE/DX = 0.0 ! ! D44 D(11,9,12,4) -68.4643 -DE/DX = 0.0 ! ! D45 D(11,9,12,13) 35.8137 -DE/DX = 0.0 ! ! D46 D(11,9,12,14) -177.7421 -DE/DX = 0.0 ! ! D47 D(4,12,14,6) 21.7439 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) 131.7419 -DE/DX = 0.0 ! ! D49 D(13,12,14,6) -80.2009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421395 2.340474 4.201460 2 1 0 0.596212 2.465025 4.527662 3 6 0 -1.431287 2.436324 5.150687 4 6 0 -0.648736 1.694030 2.992967 5 1 0 -1.615339 1.780135 2.532290 6 1 0 0.160944 1.601603 2.290387 7 1 0 -2.444508 2.566817 4.818510 8 1 0 -1.218447 2.910083 6.093021 9 6 0 -1.858744 -0.132482 4.530837 10 1 0 -2.876282 -0.257064 4.204411 11 6 0 -1.631732 0.513881 5.739427 12 6 0 -0.848739 -0.228492 3.581832 13 1 0 0.164547 -0.358872 3.913821 14 1 0 -1.061697 -0.702025 2.639413 15 1 0 -0.665151 0.427610 6.200159 16 1 0 -2.441387 0.606121 6.442062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389281 2.121258 0.000000 4 C 1.389255 2.121230 2.412290 0.000000 5 H 2.127348 3.056394 2.705635 1.074225 0.000000 6 H 2.130082 2.437284 3.378354 1.075984 1.801547 7 H 2.127198 3.056294 1.074238 2.705396 2.556011 8 H 2.130199 2.437501 1.075983 3.378415 3.756742 9 C 2.879231 3.574053 2.676882 2.676810 2.776965 10 H 3.574028 4.424078 3.199654 3.199426 2.921667 11 C 2.677069 3.199854 2.020539 3.146757 3.448100 12 C 2.676967 3.199611 3.146731 2.020608 2.392446 13 H 2.777145 2.921905 3.448136 2.392448 3.106762 14 H 3.479480 4.042815 4.036376 2.456953 2.545410 15 H 2.777277 2.922215 2.392339 3.448213 4.023114 16 H 3.479748 4.043199 2.457151 4.036509 4.164970 6 7 8 9 10 6 H 0.000000 7 H 3.756518 0.000000 8 H 4.251454 1.801509 0.000000 9 C 3.479339 2.777065 3.479597 0.000000 10 H 4.042631 2.921959 4.043028 1.075852 0.000000 11 C 4.036422 2.392329 2.457156 1.389248 2.121211 12 C 2.456936 3.448131 4.036509 1.389223 2.121168 13 H 2.545390 4.023094 4.165051 2.127362 3.056378 14 H 2.631230 4.164848 4.999930 2.130058 2.437196 15 H 4.164974 3.106650 2.545641 2.127206 3.056287 16 H 4.999951 2.545635 2.631663 2.130208 2.437479 11 12 13 14 15 11 C 0.000000 12 C 2.412346 0.000000 13 H 2.705763 1.074227 0.000000 14 H 3.378381 1.075982 1.801539 0.000000 15 H 1.074242 2.705515 2.556227 3.756626 0.000000 16 H 1.075986 3.378465 3.756875 4.251462 1.801499 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 1.412653 0.000090 0.277633 2 1 0 1.804439 0.000021 1.279605 3 6 0 0.976983 1.206262 -0.256635 4 6 0 0.977196 -1.206028 -0.256862 5 1 0 0.822969 -1.277940 -1.317523 6 1 0 1.300692 -2.125581 0.198675 7 1 0 0.822907 1.278071 -1.317338 8 1 0 1.300510 2.125873 0.198763 9 6 0 -1.412530 -0.000172 -0.277626 10 1 0 -1.804278 -0.000335 -1.279620 11 6 0 -0.977277 1.206115 0.256637 12 6 0 -0.977014 -1.206231 0.256870 13 1 0 -0.822776 -1.278195 1.317528 14 1 0 -1.300356 -2.125810 -0.198721 15 1 0 -0.823223 1.278032 1.317340 16 1 0 -1.300949 2.125652 -0.198812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908021 4.0333166 2.4715195 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50793 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33708 -0.28108 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28001 0.28797 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34108 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41870 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12129 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61267 1.62742 1.67689 Alpha virt. eigenvalues -- 1.77721 1.95834 2.00052 2.28252 2.30798 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303680 0.407694 0.438407 0.438495 -0.049717 -0.044496 2 H 0.407694 0.468743 -0.042378 -0.042380 0.002274 -0.002379 3 C 0.438407 -0.042378 5.373090 -0.112871 0.000556 0.003387 4 C 0.438495 -0.042380 -0.112871 5.373114 0.397083 0.387638 5 H -0.049717 0.002274 0.000556 0.397083 0.474357 -0.024069 6 H -0.044496 -0.002379 0.003387 0.387638 -0.024069 0.471773 7 H -0.049750 0.002275 0.397077 0.000555 0.001855 -0.000042 8 H -0.044473 -0.002378 0.387643 0.003386 -0.000042 -0.000062 9 C -0.052627 0.000009 -0.055787 -0.055791 -0.006385 0.001084 10 H 0.000010 0.000004 0.000217 0.000217 0.000398 -0.000016 11 C -0.055767 0.000217 0.093394 -0.018462 0.000460 0.000187 12 C -0.055775 0.000217 -0.018463 0.093282 -0.020989 -0.010560 13 H -0.006381 0.000397 0.000460 -0.020984 0.000958 -0.000563 14 H 0.001083 -0.000016 0.000187 -0.010558 -0.000562 -0.000292 15 H -0.006379 0.000397 -0.020993 0.000461 -0.000005 -0.000011 16 H 0.001082 -0.000016 -0.010556 0.000187 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049750 -0.044473 -0.052627 0.000010 -0.055767 -0.055775 2 H 0.002275 -0.002378 0.000009 0.000004 0.000217 0.000217 3 C 0.397077 0.387643 -0.055787 0.000217 0.093394 -0.018463 4 C 0.000555 0.003386 -0.055791 0.000217 -0.018462 0.093282 5 H 0.001855 -0.000042 -0.006385 0.000398 0.000460 -0.020989 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010560 7 H 0.474423 -0.024073 -0.006384 0.000397 -0.020999 0.000461 8 H -0.024073 0.471765 0.001083 -0.000016 -0.010558 0.000187 9 C -0.006384 0.001083 5.303698 0.407692 0.438399 0.438489 10 H 0.000397 -0.000016 0.407692 0.468740 -0.042380 -0.042385 11 C -0.020999 -0.010558 0.438399 -0.042380 5.373074 -0.112843 12 C 0.000461 0.000187 0.438489 -0.042385 -0.112843 5.373105 13 H -0.000005 -0.000011 -0.049715 0.002274 0.000556 0.397084 14 H -0.000011 0.000000 -0.044501 -0.002379 0.003387 0.387643 15 H 0.000959 -0.000563 -0.049749 0.002275 0.397079 0.000556 16 H -0.000563 -0.000291 -0.044474 -0.002378 0.387646 0.003385 13 14 15 16 1 C -0.006381 0.001083 -0.006379 0.001082 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C 0.000460 0.000187 -0.020993 -0.010556 4 C -0.020984 -0.010558 0.000461 0.000187 5 H 0.000958 -0.000562 -0.000005 -0.000011 6 H -0.000563 -0.000292 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000959 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000291 9 C -0.049715 -0.044501 -0.049749 -0.044474 10 H 0.002274 -0.002379 0.002275 -0.002378 11 C 0.000556 0.003387 0.397079 0.387646 12 C 0.397084 0.387643 0.000556 0.003385 13 H 0.474341 -0.024069 0.001855 -0.000042 14 H -0.024069 0.471767 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474407 -0.024074 16 H -0.000042 -0.000062 -0.024074 0.471756 Mulliken charges: 1 1 C -0.225087 2 H 0.207321 3 C -0.433368 4 C -0.433371 5 H 0.223839 6 H 0.218420 7 H 0.223824 8 H 0.218404 9 C -0.225040 10 H 0.207332 11 C -0.433389 12 C -0.433393 13 H 0.223843 14 H 0.218426 15 H 0.223828 16 H 0.218411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017766 3 C 0.008859 4 C 0.008889 9 C -0.017709 11 C 0.008850 12 C 0.008876 Electronic spatial extent (au): = 569.9047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0005 Z= -0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3762 YY= -35.6421 ZZ= -36.8757 XY= -0.0008 XZ= 2.0252 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3226 ZZ= 2.0889 XY= -0.0008 XZ= 2.0252 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= -0.0005 ZZZ= 0.0000 XYY= -0.0009 XXY= 0.0021 XXZ= 0.0005 XZZ= -0.0003 YZZ= -0.0021 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6898 YYYY= -308.2168 ZZZZ= -86.4937 XXXY= -0.0054 XXXZ= 13.2371 YYYX= -0.0019 YYYZ= 0.0011 ZZZX= 2.6526 ZZZY= 0.0003 XXYY= -111.4960 XXZZ= -73.4668 YYZZ= -68.8212 XXYZ= 0.0007 YYXZ= 4.0275 ZZXY= -0.0001 N-N= 2.317569445963D+02 E-N=-1.001854758454D+03 KE= 2.312268337343D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|AM1410|26-Nov-2013| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Guess TS ||0,1|C,-0.4213948334,2.3404741086,4.2014597975|H,0.5962116908,2.46502 49612,4.5276621079|C,-1.4312867917,2.436323795,5.1506872841|C,-0.64873 55325,1.6940304388,2.9929666269|H,-1.6153392679,1.7801348384,2.5322900 469|H,0.1609435609,1.6016026513,2.2903872727|H,-2.4445083043,2.5668166 445,4.8185104465|H,-1.2184471415,2.9100828002,6.0930206295|C,-1.858743 9449,-0.1324817546,4.5308366921|H,-2.8762815776,-0.2570635477,4.204410 614|C,-1.6317315476,0.5138811829,5.7394272817|C,-0.8487385594,-0.22849 22362,3.5818316352|H,0.1645472175,-0.3588720066,3.9138206453|H,-1.0616 972196,-0.7020251245,2.639412916|H,-0.6651507196,0.4276095074,6.200158 8986|H,-2.4413867592,0.6061210714,6.442061785||Version=EM64W-G09RevD.0 1|State=1-A|HF=-231.6193224|RMSD=3.496e-009|RMSF=1.886e-005|Dipole=-0. 0000061,-0.0002052,-0.0001591|Quadrupole=1.9163254,-3.7528794,1.836554 ,-0.704287,0.0413659,1.88557|PG=C01 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 10:36:17 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.chk" -------- Guess TS -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4213948334,2.3404741086,4.2014597975 H,0,0.5962116908,2.4650249612,4.5276621079 C,0,-1.4312867917,2.436323795,5.1506872841 C,0,-0.6487355325,1.6940304388,2.9929666269 H,0,-1.6153392679,1.7801348384,2.5322900469 H,0,0.1609435609,1.6016026513,2.2903872727 H,0,-2.4445083043,2.5668166445,4.8185104465 H,0,-1.2184471415,2.9100828002,6.0930206295 C,0,-1.8587439449,-0.1324817546,4.5308366921 H,0,-2.8762815776,-0.2570635477,4.204410614 C,0,-1.6317315476,0.5138811829,5.7394272817 C,0,-0.8487385594,-0.2284922362,3.5818316352 H,0,0.1645472175,-0.3588720066,3.9138206453 H,0,-1.0616972196,-0.7020251245,2.639412916 H,0,-0.6651507196,0.4276095074,6.2001588986 H,0,-2.4413867592,0.6061210714,6.442061785 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.6312 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.076 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1911 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1907 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.4974 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 118.8641 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 119.0105 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8619 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 113.8222 calculate D2E/DX2 analytically ! ! A8 A(7,3,11) 96.4369 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 100.5658 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 118.8813 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.0017 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 101.8539 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 113.827 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 96.4408 calculate D2E/DX2 analytically ! ! A15 A(6,4,12) 100.5472 calculate D2E/DX2 analytically ! ! A16 A(4,6,14) 68.8341 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.189 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 118.1871 calculate D2E/DX2 analytically ! ! A19 A(11,9,12) 120.5068 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 101.8527 calculate D2E/DX2 analytically ! ! A21 A(3,11,15) 96.4374 calculate D2E/DX2 analytically ! ! A22 A(3,11,16) 100.5654 calculate D2E/DX2 analytically ! ! A23 A(9,11,15) 118.8673 calculate D2E/DX2 analytically ! ! A24 A(9,11,16) 119.0139 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 113.8208 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 101.8463 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 96.4409 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 100.5484 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 118.8851 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 119.0023 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 113.8262 calculate D2E/DX2 analytically ! ! A32 A(6,14,12) 68.8332 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 164.4938 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 18.0818 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2309 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -35.8308 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 177.7572 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 68.4445 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -164.4985 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -18.0608 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,12) 91.2203 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) 35.826 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) -177.7363 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,12) -68.4551 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9578 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,15) 66.3818 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,16) -177.8651 calculate D2E/DX2 analytically ! ! D16 D(7,3,11,9) 66.3806 calculate D2E/DX2 analytically ! ! D17 D(7,3,11,15) -172.2797 calculate D2E/DX2 analytically ! ! D18 D(7,3,11,16) -56.5266 calculate D2E/DX2 analytically ! ! D19 D(8,3,11,9) -177.8648 calculate D2E/DX2 analytically ! ! D20 D(8,3,11,15) -56.5252 calculate D2E/DX2 analytically ! ! D21 D(8,3,11,16) 59.2279 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) 131.7497 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,14) -80.2007 calculate D2E/DX2 analytically ! ! D24 D(12,4,6,14) 21.7437 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,9) 54.9852 calculate D2E/DX2 analytically ! ! D26 D(1,4,12,13) -66.3726 calculate D2E/DX2 analytically ! ! D27 D(1,4,12,14) 177.8713 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,9) -66.3706 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,13) 172.2716 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,14) 56.5155 calculate D2E/DX2 analytically ! ! D31 D(6,4,12,9) 177.8729 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,13) 56.515 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,14) -59.241 calculate D2E/DX2 analytically ! ! D34 D(4,6,14,12) -47.1732 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,3) -91.2335 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,15) 164.4951 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,16) 18.0741 calculate D2E/DX2 analytically ! ! D38 D(12,9,11,3) 68.4527 calculate D2E/DX2 analytically ! ! D39 D(12,9,11,15) -35.8187 calculate D2E/DX2 analytically ! ! D40 D(12,9,11,16) 177.7603 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,4) 91.2224 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,13) -164.4997 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,14) -18.0555 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,4) -68.4643 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,13) 35.8137 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,14) -177.7421 calculate D2E/DX2 analytically ! ! D47 D(4,12,14,6) 21.7439 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) 131.7419 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,6) -80.2009 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421395 2.340474 4.201460 2 1 0 0.596212 2.465025 4.527662 3 6 0 -1.431287 2.436324 5.150687 4 6 0 -0.648736 1.694030 2.992967 5 1 0 -1.615339 1.780135 2.532290 6 1 0 0.160944 1.601603 2.290387 7 1 0 -2.444508 2.566817 4.818510 8 1 0 -1.218447 2.910083 6.093021 9 6 0 -1.858744 -0.132482 4.530837 10 1 0 -2.876282 -0.257064 4.204411 11 6 0 -1.631732 0.513881 5.739427 12 6 0 -0.848739 -0.228492 3.581832 13 1 0 0.164547 -0.358872 3.913821 14 1 0 -1.061697 -0.702025 2.639413 15 1 0 -0.665151 0.427610 6.200159 16 1 0 -2.441387 0.606121 6.442062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389281 2.121258 0.000000 4 C 1.389255 2.121230 2.412290 0.000000 5 H 2.127348 3.056394 2.705635 1.074225 0.000000 6 H 2.130082 2.437284 3.378354 1.075984 1.801547 7 H 2.127198 3.056294 1.074238 2.705396 2.556011 8 H 2.130199 2.437501 1.075983 3.378415 3.756742 9 C 2.879231 3.574053 2.676882 2.676810 2.776965 10 H 3.574028 4.424078 3.199654 3.199426 2.921667 11 C 2.677069 3.199854 2.020539 3.146757 3.448100 12 C 2.676967 3.199611 3.146731 2.020608 2.392446 13 H 2.777145 2.921905 3.448136 2.392448 3.106762 14 H 3.479480 4.042815 4.036376 2.456953 2.545410 15 H 2.777277 2.922215 2.392339 3.448213 4.023114 16 H 3.479748 4.043199 2.457151 4.036509 4.164970 6 7 8 9 10 6 H 0.000000 7 H 3.756518 0.000000 8 H 4.251454 1.801509 0.000000 9 C 3.479339 2.777065 3.479597 0.000000 10 H 4.042631 2.921959 4.043028 1.075852 0.000000 11 C 4.036422 2.392329 2.457156 1.389248 2.121211 12 C 2.456936 3.448131 4.036509 1.389223 2.121168 13 H 2.545390 4.023094 4.165051 2.127362 3.056378 14 H 2.631230 4.164848 4.999930 2.130058 2.437196 15 H 4.164974 3.106650 2.545641 2.127206 3.056287 16 H 4.999951 2.545635 2.631663 2.130208 2.437479 11 12 13 14 15 11 C 0.000000 12 C 2.412346 0.000000 13 H 2.705763 1.074227 0.000000 14 H 3.378381 1.075982 1.801539 0.000000 15 H 1.074242 2.705515 2.556227 3.756626 0.000000 16 H 1.075986 3.378465 3.756875 4.251462 1.801499 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 1.412653 0.000090 0.277633 2 1 0 1.804439 0.000021 1.279605 3 6 0 0.976983 1.206262 -0.256635 4 6 0 0.977196 -1.206028 -0.256862 5 1 0 0.822969 -1.277940 -1.317523 6 1 0 1.300692 -2.125581 0.198675 7 1 0 0.822907 1.278071 -1.317338 8 1 0 1.300510 2.125873 0.198763 9 6 0 -1.412530 -0.000172 -0.277626 10 1 0 -1.804278 -0.000335 -1.279620 11 6 0 -0.977277 1.206115 0.256637 12 6 0 -0.977014 -1.206231 0.256870 13 1 0 -0.822776 -1.278195 1.317528 14 1 0 -1.300356 -2.125810 -0.198721 15 1 0 -0.823223 1.278032 1.317340 16 1 0 -1.300949 2.125652 -0.198812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908021 4.0333166 2.4715195 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 231.7569445963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS.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) = -231.619322421 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.35D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.16D-11 1.57D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-12 4.48D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-14 7.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50793 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33708 -0.28108 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28001 0.28797 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34108 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41870 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12129 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61267 1.62742 1.67689 Alpha virt. eigenvalues -- 1.77721 1.95834 2.00052 2.28252 2.30798 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303680 0.407694 0.438407 0.438495 -0.049717 -0.044496 2 H 0.407694 0.468743 -0.042378 -0.042380 0.002274 -0.002379 3 C 0.438407 -0.042378 5.373090 -0.112871 0.000556 0.003387 4 C 0.438495 -0.042380 -0.112871 5.373114 0.397083 0.387638 5 H -0.049717 0.002274 0.000556 0.397083 0.474357 -0.024069 6 H -0.044496 -0.002379 0.003387 0.387638 -0.024069 0.471773 7 H -0.049750 0.002275 0.397077 0.000555 0.001855 -0.000042 8 H -0.044473 -0.002378 0.387643 0.003386 -0.000042 -0.000062 9 C -0.052627 0.000009 -0.055787 -0.055791 -0.006385 0.001084 10 H 0.000010 0.000004 0.000217 0.000217 0.000398 -0.000016 11 C -0.055767 0.000217 0.093394 -0.018462 0.000460 0.000187 12 C -0.055775 0.000217 -0.018463 0.093282 -0.020989 -0.010560 13 H -0.006381 0.000397 0.000460 -0.020984 0.000958 -0.000563 14 H 0.001083 -0.000016 0.000187 -0.010558 -0.000562 -0.000292 15 H -0.006379 0.000397 -0.020993 0.000461 -0.000005 -0.000011 16 H 0.001082 -0.000016 -0.010556 0.000187 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049750 -0.044473 -0.052627 0.000010 -0.055767 -0.055775 2 H 0.002275 -0.002378 0.000009 0.000004 0.000217 0.000217 3 C 0.397077 0.387643 -0.055787 0.000217 0.093394 -0.018463 4 C 0.000555 0.003386 -0.055791 0.000217 -0.018462 0.093282 5 H 0.001855 -0.000042 -0.006385 0.000398 0.000460 -0.020989 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010560 7 H 0.474423 -0.024073 -0.006384 0.000397 -0.020999 0.000461 8 H -0.024073 0.471765 0.001083 -0.000016 -0.010558 0.000187 9 C -0.006384 0.001083 5.303698 0.407692 0.438399 0.438489 10 H 0.000397 -0.000016 0.407692 0.468740 -0.042380 -0.042385 11 C -0.020999 -0.010558 0.438399 -0.042380 5.373074 -0.112843 12 C 0.000461 0.000187 0.438489 -0.042385 -0.112843 5.373105 13 H -0.000005 -0.000011 -0.049715 0.002274 0.000556 0.397084 14 H -0.000011 0.000000 -0.044501 -0.002379 0.003387 0.387643 15 H 0.000959 -0.000563 -0.049749 0.002275 0.397079 0.000556 16 H -0.000563 -0.000291 -0.044474 -0.002378 0.387646 0.003385 13 14 15 16 1 C -0.006381 0.001083 -0.006379 0.001082 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C 0.000460 0.000187 -0.020993 -0.010556 4 C -0.020984 -0.010558 0.000461 0.000187 5 H 0.000958 -0.000562 -0.000005 -0.000011 6 H -0.000563 -0.000292 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000959 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000291 9 C -0.049715 -0.044501 -0.049749 -0.044474 10 H 0.002274 -0.002379 0.002275 -0.002378 11 C 0.000556 0.003387 0.397079 0.387646 12 C 0.397084 0.387643 0.000556 0.003385 13 H 0.474341 -0.024069 0.001855 -0.000042 14 H -0.024069 0.471767 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474407 -0.024074 16 H -0.000042 -0.000062 -0.024074 0.471756 Mulliken charges: 1 1 C -0.225087 2 H 0.207321 3 C -0.433368 4 C -0.433371 5 H 0.223839 6 H 0.218420 7 H 0.223824 8 H 0.218404 9 C -0.225041 10 H 0.207332 11 C -0.433389 12 C -0.433393 13 H 0.223843 14 H 0.218426 15 H 0.223828 16 H 0.218411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017766 3 C 0.008859 4 C 0.008889 9 C -0.017709 11 C 0.008850 12 C 0.008876 APT charges: 1 1 C -0.212467 2 H 0.027453 3 C 0.084258 4 C 0.084245 5 H -0.009697 6 H 0.018003 7 H -0.009735 8 H 0.017981 9 C -0.212357 10 H 0.027438 11 C 0.084136 12 C 0.084119 13 H -0.009678 14 H 0.018019 15 H -0.009717 16 H 0.018000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185015 3 C 0.092504 4 C 0.092551 9 C -0.184919 11 C 0.092420 12 C 0.092459 Electronic spatial extent (au): = 569.9047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0005 Z= -0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3762 YY= -35.6421 ZZ= -36.8757 XY= -0.0008 XZ= 2.0252 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3226 ZZ= 2.0889 XY= -0.0008 XZ= 2.0252 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= -0.0005 ZZZ= 0.0000 XYY= -0.0009 XXY= 0.0021 XXZ= 0.0005 XZZ= -0.0003 YZZ= -0.0021 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6898 YYYY= -308.2168 ZZZZ= -86.4937 XXXY= -0.0054 XXXZ= 13.2371 YYYX= -0.0019 YYYZ= 0.0011 ZZZX= 2.6526 ZZZY= 0.0003 XXYY= -111.4960 XXZZ= -73.4668 YYZZ= -68.8212 XXYZ= 0.0007 YYXZ= 4.0275 ZZXY= -0.0001 N-N= 2.317569445963D+02 E-N=-1.001854758502D+03 KE= 2.312268337527D+02 Exact polarizability: 64.162 -0.001 70.940 5.799 0.001 49.765 Approx polarizability: 63.868 -0.001 69.192 7.395 0.001 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 --- -817.8487 -4.1598 -0.1911 -0.0006 -0.0006 -0.0002 Low frequencies --- 2.5592 209.4598 395.9300 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0439428 2.5562164 0.4526030 Diagonal vibrational hyperpolarizability: -0.0162526 0.0055945 -0.0026421 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 -- -817.8487 209.4598 395.9300 Red. masses -- 9.8846 2.2190 6.7666 Frc consts -- 3.8954 0.0574 0.6250 IR Inten -- 5.8515 1.5751 0.0000 Raman Activ -- 0.0000 0.0000 16.9228 Depolar (P) -- 0.3365 0.5574 0.3835 Depolar (U) -- 0.5036 0.7158 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 5 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 6 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 7 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 8 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1893 422.0115 497.0383 Red. masses -- 4.3760 1.9981 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3621 0.0000 Raman Activ -- 17.2242 0.0001 3.8793 Depolar (P) -- 0.7500 0.7306 0.5424 Depolar (U) -- 0.8571 0.8443 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 13 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0039 574.6999 876.1958 Red. masses -- 1.5775 2.6371 1.6024 Frc consts -- 0.2591 0.5132 0.7248 IR Inten -- 1.2895 0.0000 171.2185 Raman Activ -- 0.0000 36.2085 0.0265 Depolar (P) -- 0.7181 0.7495 0.7198 Depolar (U) -- 0.8359 0.8568 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.35 0.00 0.19 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 6 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 14 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.34 0.03 0.11 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.34 -0.03 0.10 10 11 12 A A A Frequencies -- 876.6603 905.2378 909.6038 Red. masses -- 1.3918 1.1816 1.1447 Frc consts -- 0.6302 0.5705 0.5580 IR Inten -- 0.4676 30.1575 0.0000 Raman Activ -- 9.7298 0.0000 0.7392 Depolar (P) -- 0.7222 0.7083 0.7500 Depolar (U) -- 0.8387 0.8293 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 4 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 5 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 1 0.29 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.25 7 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 0.21 0.11 -0.26 9 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 13 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 14 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 15 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 -0.32 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0971 1087.2155 1097.1580 Red. masses -- 1.2973 1.9466 1.2732 Frc consts -- 0.7938 1.3557 0.9030 IR Inten -- 3.4963 0.0002 38.4502 Raman Activ -- 0.0000 36.3836 0.0001 Depolar (P) -- 0.0780 0.1282 0.1062 Depolar (U) -- 0.1446 0.2272 0.1920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 6 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 7 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 8 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 13 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 14 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 15 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 16 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4272 1135.3653 1137.2538 Red. masses -- 1.0524 1.7025 1.0261 Frc consts -- 0.7605 1.2930 0.7819 IR Inten -- 0.0000 4.2878 2.7726 Raman Activ -- 3.5559 0.0000 0.0000 Depolar (P) -- 0.7500 0.6741 0.7490 Depolar (U) -- 0.8571 0.8053 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 5 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 0.24 0.12 0.06 7 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 8 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 13 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 14 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 15 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 16 1 0.26 0.16 0.10 0.31 0.27 0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9268 1221.8982 1247.2970 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0052 1.0301 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9658 12.5866 7.7155 Depolar (P) -- 0.6646 0.0860 0.7500 Depolar (U) -- 0.7985 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.19 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 5 1 0.16 0.00 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 7 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 13 1 -0.16 0.00 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 14 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 15 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 16 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.0765 1367.8871 1391.5624 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2697 1.6090 2.1359 IR Inten -- 6.2019 2.9370 0.0000 Raman Activ -- 0.0000 0.0001 23.8749 Depolar (P) -- 0.6951 0.2906 0.2107 Depolar (U) -- 0.8201 0.4503 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 13 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9210 1414.4231 1575.2426 Red. masses -- 1.3654 1.9619 1.4005 Frc consts -- 1.6037 2.3125 2.0475 IR Inten -- 0.0000 1.1740 4.9115 Raman Activ -- 26.1084 0.0009 0.0000 Depolar (P) -- 0.7500 0.7470 0.6963 Depolar (U) -- 0.8571 0.8552 0.8210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 7 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 15 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9471 1677.6940 1679.4251 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8901 2.3756 2.0327 IR Inten -- 0.0000 0.1984 11.5124 Raman Activ -- 18.3077 0.0001 0.0015 Depolar (P) -- 0.7500 0.6860 0.7473 Depolar (U) -- 0.8571 0.8138 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 6 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 12 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 13 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.32 0.05 14 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.32 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6743 1732.0194 3299.2507 Red. masses -- 1.2186 2.5179 1.0604 Frc consts -- 2.0281 4.4503 6.8010 IR Inten -- 0.0009 0.0000 18.9708 Raman Activ -- 18.7548 3.3357 0.0877 Depolar (P) -- 0.7470 0.7500 0.7492 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.24 6 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 -0.10 0.31 -0.16 7 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.27 8 1 0.06 -0.15 0.32 0.03 -0.02 0.22 -0.11 -0.33 -0.17 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.01 -0.03 -0.01 12 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 13 1 0.07 0.33 0.05 0.04 0.32 0.06 0.04 -0.01 0.24 14 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.10 -0.31 -0.16 15 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 0.05 0.01 0.27 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.33 -0.17 34 35 36 A A A Frequencies -- 3299.7472 3304.0425 3306.1126 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8399 6.8076 IR Inten -- 0.0325 0.0043 42.1533 Raman Activ -- 48.5591 148.6315 0.0124 Depolar (P) -- 0.7500 0.2701 0.4865 Depolar (U) -- 0.8571 0.4254 0.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 4 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 5 1 -0.06 -0.01 -0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 6 1 0.11 -0.33 0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 7 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 8 1 -0.10 -0.31 -0.16 0.10 0.30 0.15 0.11 0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 12 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 13 1 -0.06 0.01 -0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 14 1 0.11 0.33 0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 15 1 0.05 0.01 0.31 0.04 0.01 0.23 0.05 0.02 0.33 16 1 -0.10 0.31 -0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.9051 3319.4963 3372.5908 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4697 IR Inten -- 26.6044 0.0031 6.2431 Raman Activ -- 0.0372 320.4255 0.0113 Depolar (P) -- 0.1200 0.1410 0.5691 Depolar (U) -- 0.2142 0.2472 0.7254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 6 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 12 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 13 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 14 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 15 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.2171 3378.5813 3383.0972 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4893 7.4999 IR Inten -- 0.0006 0.0061 43.2700 Raman Activ -- 124.7909 93.2297 0.0126 Depolar (P) -- 0.6438 0.7500 0.7455 Depolar (U) -- 0.7833 0.8571 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 5 1 0.06 0.03 0.36 0.05 0.03 0.36 -0.06 -0.03 -0.37 6 1 0.10 -0.29 0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 7 1 0.06 -0.03 0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 8 1 0.09 0.28 0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 12 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 13 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 -0.06 0.03 -0.37 14 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.10 0.29 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12111 447.45835 730.21525 X 0.99990 -0.00005 0.01382 Y 0.00005 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11861 Rotational constants (GHZ): 4.59080 4.03332 2.47152 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.6 (Joules/Mol) 95.77213 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.37 569.65 603.12 607.18 715.13 (Kelvin) 759.68 826.86 1260.65 1261.32 1302.43 1308.72 1466.25 1564.26 1578.56 1593.34 1633.54 1636.25 1676.07 1758.04 1794.58 1823.04 1968.08 2002.15 2031.44 2035.04 2266.42 2310.60 2413.82 2416.32 2418.11 2491.99 4746.88 4747.59 4753.77 4756.75 4772.28 4776.01 4852.40 4860.49 4861.02 4867.52 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.888 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813950D-57 -57.089402 -131.453206 Total V=0 0.129412D+14 13.111976 30.191440 Vib (Bot) 0.217065D-69 -69.663411 -160.405931 Vib (Bot) 1 0.948436D+00 -0.022992 -0.052941 Vib (Bot) 2 0.451509D+00 -0.345334 -0.795161 Vib (Bot) 3 0.419138D+00 -0.377643 -0.869555 Vib (Bot) 4 0.415437D+00 -0.381495 -0.878425 Vib (Bot) 5 0.331533D+00 -0.479473 -1.104028 Vib (Bot) 6 0.303456D+00 -0.517904 -1.192517 Vib (Bot) 7 0.266557D+00 -0.574210 -1.322168 Vib (V=0) 0.345117D+01 0.537967 1.238715 Vib (V=0) 1 0.157216D+01 0.196497 0.452452 Vib (V=0) 2 0.117369D+01 0.069554 0.160154 Vib (V=0) 3 0.115244D+01 0.061618 0.141881 Vib (V=0) 4 0.115007D+01 0.060723 0.139821 Vib (V=0) 5 0.109993D+01 0.041364 0.095245 Vib (V=0) 6 0.108488D+01 0.035382 0.081470 Vib (V=0) 7 0.106662D+01 0.028008 0.064490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108211 11.762091 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007224 -0.000060303 0.000020090 2 1 0.000004526 -0.000001155 -0.000000667 3 6 -0.000021841 -0.000003602 -0.000007447 4 6 0.000053773 0.000004211 0.000012212 5 1 -0.000007391 -0.000007393 0.000000230 6 1 -0.000009420 0.000020788 -0.000024359 7 1 -0.000011039 -0.000003274 0.000014909 8 1 -0.000000970 0.000009770 0.000000506 9 6 -0.000032849 0.000008828 -0.000012586 10 1 -0.000001616 0.000002044 -0.000002101 11 6 0.000045560 0.000035366 0.000010340 12 6 -0.000026904 0.000015307 -0.000026377 13 1 0.000004211 0.000006528 0.000005290 14 1 0.000014279 -0.000026108 0.000002122 15 1 0.000000428 0.000009446 0.000008930 16 1 -0.000003524 -0.000010452 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060303 RMS 0.000018862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034020 RMS 0.000009112 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 --- -0.06403 0.00493 0.01021 0.01370 0.01449 Eigenvalues --- 0.01656 0.01915 0.02566 0.02862 0.03758 Eigenvalues --- 0.04312 0.04443 0.05382 0.05428 0.05638 Eigenvalues --- 0.06308 0.06471 0.06661 0.06680 0.06800 Eigenvalues --- 0.07935 0.08494 0.09748 0.11850 0.13871 Eigenvalues --- 0.14920 0.16069 0.17312 0.34739 0.34893 Eigenvalues --- 0.36090 0.38799 0.38928 0.39145 0.39193 Eigenvalues --- 0.39560 0.39587 0.39700 0.39817 0.46289 Eigenvalues --- 0.51445 0.54377 Eigenvectors required to have negative eigenvalues: R6 R9 R10 D46 D11 1 0.55063 -0.44309 -0.20095 -0.14854 -0.14852 R2 R12 R3 R13 D48 1 -0.14369 -0.14367 0.13980 0.13979 0.13218 Angle between quadratic step and forces= 50.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015134 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R3 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R4 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R5 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R6 3.81827 -0.00003 0.00000 -0.00020 -0.00020 3.81806 R7 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R8 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R9 3.81840 -0.00002 0.00000 -0.00033 -0.00033 3.81806 R10 4.97230 0.00001 0.00000 0.00086 0.00086 4.97317 R11 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62530 0.00003 0.00000 0.00004 0.00004 2.62534 R13 2.62525 0.00002 0.00000 0.00009 0.00009 2.62534 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R17 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06283 A2 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A3 2.10308 0.00002 0.00000 0.00007 0.00007 2.10314 A4 2.07457 0.00001 0.00000 0.00017 0.00017 2.07474 A5 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07707 A6 1.77783 -0.00002 0.00000 -0.00020 -0.00020 1.77762 A7 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A8 1.68314 0.00000 0.00000 0.00002 0.00002 1.68316 A9 1.75520 0.00000 0.00000 0.00008 0.00008 1.75528 A10 2.07487 0.00000 0.00000 -0.00013 -0.00013 2.07474 A11 2.07697 0.00001 0.00000 0.00010 0.00010 2.07707 A12 1.77769 -0.00001 0.00000 -0.00006 -0.00006 1.77762 A13 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A14 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A15 1.75488 0.00001 0.00000 0.00040 0.00040 1.75528 A16 1.20138 -0.00001 0.00000 -0.00022 -0.00022 1.20116 A17 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A18 2.06275 0.00001 0.00000 0.00007 0.00007 2.06283 A19 2.10324 -0.00001 0.00000 -0.00010 -0.00010 2.10314 A20 1.77766 0.00000 0.00000 -0.00004 -0.00004 1.77762 A21 1.68315 0.00000 0.00000 0.00001 0.00001 1.68316 A22 1.75520 0.00000 0.00000 0.00009 0.00009 1.75528 A23 2.07463 0.00001 0.00000 0.00012 0.00012 2.07474 A24 2.07718 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A25 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A26 1.77755 0.00000 0.00000 0.00007 0.00007 1.77762 A27 1.68321 -0.00001 0.00000 -0.00005 -0.00005 1.68316 A28 1.75490 0.00001 0.00000 0.00038 0.00038 1.75528 A29 2.07494 -0.00001 0.00000 -0.00019 -0.00019 2.07474 A30 2.07698 0.00001 0.00000 0.00009 0.00009 2.07707 A31 1.98664 0.00000 0.00000 -0.00013 -0.00013 1.98651 A32 1.20137 0.00000 0.00000 -0.00020 -0.00020 1.20116 D1 2.87096 0.00000 0.00000 0.00008 0.00008 2.87103 D2 0.31559 0.00000 0.00000 -0.00002 -0.00002 0.31556 D3 -1.59228 0.00000 0.00000 0.00003 0.00003 -1.59224 D4 -0.62537 0.00002 0.00000 0.00033 0.00033 -0.62503 D5 3.10245 0.00001 0.00000 0.00023 0.00023 3.10268 D6 1.19458 0.00002 0.00000 0.00029 0.00029 1.19487 D7 -2.87104 0.00000 0.00000 0.00001 0.00001 -2.87103 D8 -0.31522 0.00000 0.00000 -0.00034 -0.00034 -0.31556 D9 1.59210 0.00001 0.00000 0.00015 0.00015 1.59224 D10 0.62528 -0.00001 0.00000 -0.00025 -0.00025 0.62503 D11 -3.10208 -0.00002 0.00000 -0.00060 -0.00060 -3.10268 D12 -1.19477 0.00000 0.00000 -0.00011 -0.00011 -1.19487 D13 -0.95919 -0.00001 0.00000 -0.00030 -0.00030 -0.95950 D14 1.15858 0.00000 0.00000 -0.00019 -0.00019 1.15839 D15 -3.10433 0.00000 0.00000 -0.00020 -0.00020 -3.10453 D16 1.15856 0.00000 0.00000 -0.00017 -0.00017 1.15839 D17 -3.00685 0.00001 0.00000 -0.00005 -0.00005 -3.00690 D18 -0.98658 0.00001 0.00000 -0.00007 -0.00007 -0.98664 D19 -3.10433 0.00000 0.00000 -0.00021 -0.00021 -3.10453 D20 -0.98655 0.00001 0.00000 -0.00009 -0.00009 -0.98664 D21 1.03372 0.00000 0.00000 -0.00011 -0.00011 1.03362 D22 2.29947 0.00000 0.00000 0.00009 0.00009 2.29956 D23 -1.39977 0.00000 0.00000 -0.00024 -0.00024 -1.40001 D24 0.37950 0.00000 0.00000 -0.00014 -0.00014 0.37936 D25 0.95967 -0.00001 0.00000 -0.00017 -0.00017 0.95950 D26 -1.15842 0.00000 0.00000 0.00003 0.00003 -1.15839 D27 3.10444 0.00000 0.00000 0.00009 0.00009 3.10453 D28 -1.15838 -0.00001 0.00000 -0.00001 -0.00001 -1.15839 D29 3.00671 0.00000 0.00000 0.00019 0.00019 3.00690 D30 0.98638 0.00000 0.00000 0.00026 0.00026 0.98664 D31 3.10447 0.00000 0.00000 0.00007 0.00007 3.10453 D32 0.98637 0.00001 0.00000 0.00027 0.00027 0.98664 D33 -1.03395 0.00001 0.00000 0.00033 0.00033 -1.03362 D34 -0.82333 0.00001 0.00000 0.00048 0.00048 -0.82285 D35 -1.59233 0.00001 0.00000 0.00008 0.00008 -1.59224 D36 2.87098 0.00000 0.00000 0.00005 0.00005 2.87103 D37 0.31545 0.00000 0.00000 0.00011 0.00011 0.31556 D38 1.19472 0.00001 0.00000 0.00015 0.00015 1.19487 D39 -0.62515 0.00001 0.00000 0.00012 0.00012 -0.62503 D40 3.10250 0.00001 0.00000 0.00018 0.00018 3.10268 D41 1.59213 0.00001 0.00000 0.00011 0.00011 1.59224 D42 -2.87106 0.00000 0.00000 0.00003 0.00003 -2.87103 D43 -0.31513 0.00000 0.00000 -0.00044 -0.00044 -0.31556 D44 -1.19493 0.00000 0.00000 0.00005 0.00005 -1.19487 D45 0.62507 -0.00001 0.00000 -0.00004 -0.00004 0.62503 D46 -3.10219 -0.00001 0.00000 -0.00050 -0.00050 -3.10268 D47 0.37950 0.00000 0.00000 -0.00014 -0.00014 0.37936 D48 2.29933 0.00001 0.00000 0.00023 0.00023 2.29956 D49 -1.39977 0.00000 0.00000 -0.00024 -0.00024 -1.40001 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.683059D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0205 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(4,12) 2.0206 -DE/DX = 0.0 ! ! R10 R(6,14) 2.6312 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0742 -DE/DX = 0.0 ! ! R15 R(11,16) 1.076 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(12,14) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1911 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1907 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.4974 -DE/DX = 0.0 ! ! A4 A(1,3,7) 118.8641 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0105 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8619 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.8222 -DE/DX = 0.0 ! ! A8 A(7,3,11) 96.4369 -DE/DX = 0.0 ! ! A9 A(8,3,11) 100.5658 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.8813 -DE/DX = 0.0 ! ! A11 A(1,4,6) 119.0017 -DE/DX = 0.0 ! ! A12 A(1,4,12) 101.8539 -DE/DX = 0.0 ! ! A13 A(5,4,6) 113.827 -DE/DX = 0.0 ! ! A14 A(5,4,12) 96.4408 -DE/DX = 0.0 ! ! A15 A(6,4,12) 100.5472 -DE/DX = 0.0 ! ! A16 A(4,6,14) 68.8341 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.189 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.1871 -DE/DX = 0.0 ! ! A19 A(11,9,12) 120.5068 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.8527 -DE/DX = 0.0 ! ! A21 A(3,11,15) 96.4374 -DE/DX = 0.0 ! ! A22 A(3,11,16) 100.5654 -DE/DX = 0.0 ! ! A23 A(9,11,15) 118.8673 -DE/DX = 0.0 ! ! A24 A(9,11,16) 119.0139 -DE/DX = 0.0 ! ! A25 A(15,11,16) 113.8208 -DE/DX = 0.0 ! ! A26 A(4,12,9) 101.8463 -DE/DX = 0.0 ! ! A27 A(4,12,13) 96.4409 -DE/DX = 0.0 ! ! A28 A(4,12,14) 100.5484 -DE/DX = 0.0 ! ! A29 A(9,12,13) 118.8851 -DE/DX = 0.0 ! ! A30 A(9,12,14) 119.0023 -DE/DX = 0.0 ! ! A31 A(13,12,14) 113.8262 -DE/DX = 0.0 ! ! A32 A(6,14,12) 68.8332 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 164.4938 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0818 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2309 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -35.8308 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.7572 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 68.4445 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -164.4985 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -18.0608 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) 91.2203 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 35.826 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.7363 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) -68.4551 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9578 -DE/DX = 0.0 ! ! D14 D(1,3,11,15) 66.3818 -DE/DX = 0.0 ! ! D15 D(1,3,11,16) -177.8651 -DE/DX = 0.0 ! ! D16 D(7,3,11,9) 66.3806 -DE/DX = 0.0 ! ! D17 D(7,3,11,15) -172.2797 -DE/DX = 0.0 ! ! D18 D(7,3,11,16) -56.5266 -DE/DX = 0.0 ! ! D19 D(8,3,11,9) -177.8648 -DE/DX = 0.0 ! ! D20 D(8,3,11,15) -56.5252 -DE/DX = 0.0 ! ! D21 D(8,3,11,16) 59.2279 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) 131.7497 -DE/DX = 0.0 ! ! D23 D(5,4,6,14) -80.2007 -DE/DX = 0.0 ! ! D24 D(12,4,6,14) 21.7437 -DE/DX = 0.0 ! ! D25 D(1,4,12,9) 54.9852 -DE/DX = 0.0 ! ! D26 D(1,4,12,13) -66.3726 -DE/DX = 0.0 ! ! D27 D(1,4,12,14) 177.8713 -DE/DX = 0.0 ! ! D28 D(5,4,12,9) -66.3706 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) 172.2716 -DE/DX = 0.0 ! ! D30 D(5,4,12,14) 56.5155 -DE/DX = 0.0 ! ! D31 D(6,4,12,9) 177.8729 -DE/DX = 0.0 ! ! D32 D(6,4,12,13) 56.515 -DE/DX = 0.0 ! ! D33 D(6,4,12,14) -59.241 -DE/DX = 0.0 ! ! D34 D(4,6,14,12) -47.1732 -DE/DX = 0.0 ! ! D35 D(10,9,11,3) -91.2335 -DE/DX = 0.0 ! ! D36 D(10,9,11,15) 164.4951 -DE/DX = 0.0 ! ! D37 D(10,9,11,16) 18.0741 -DE/DX = 0.0 ! ! D38 D(12,9,11,3) 68.4527 -DE/DX = 0.0 ! ! D39 D(12,9,11,15) -35.8187 -DE/DX = 0.0 ! ! D40 D(12,9,11,16) 177.7603 -DE/DX = 0.0 ! ! D41 D(10,9,12,4) 91.2224 -DE/DX = 0.0 ! ! D42 D(10,9,12,13) -164.4997 -DE/DX = 0.0 ! ! D43 D(10,9,12,14) -18.0555 -DE/DX = 0.0 ! ! D44 D(11,9,12,4) -68.4643 -DE/DX = 0.0 ! ! D45 D(11,9,12,13) 35.8137 -DE/DX = 0.0 ! ! D46 D(11,9,12,14) -177.7421 -DE/DX = 0.0 ! ! D47 D(4,12,14,6) 21.7439 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) 131.7419 -DE/DX = 0.0 ! ! D49 D(13,12,14,6) -80.2009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|AM1410|26-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Gu ess TS||0,1|C,-0.4213948334,2.3404741086,4.2014597975|H,0.5962116908,2 .4650249612,4.5276621079|C,-1.4312867917,2.436323795,5.1506872841|C,-0 .6487355325,1.6940304388,2.9929666269|H,-1.6153392679,1.7801348384,2.5 322900469|H,0.1609435609,1.6016026513,2.2903872727|H,-2.4445083043,2.5 668166445,4.8185104465|H,-1.2184471415,2.9100828002,6.0930206295|C,-1. 8587439449,-0.1324817546,4.5308366921|H,-2.8762815776,-0.2570635477,4. 204410614|C,-1.6317315476,0.5138811829,5.7394272817|C,-0.8487385594,-0 .2284922362,3.5818316352|H,0.1645472175,-0.3588720066,3.9138206453|H,- 1.0616972196,-0.7020251245,2.639412916|H,-0.6651507196,0.4276095074,6. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 10:36:23 2013.