Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3956. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition stat e opt1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.70997 -0.28533 -0.01774 H 1.69532 -0.64054 -0.05393 C 3.34474 -0.0118 -1.22203 H 2.84508 -0.1482 -2.16087 H 4.35732 0.34525 -1.24724 C 3.28967 -0.08559 1.23003 H 4.30918 0.22063 1.32747 H 2.76482 -0.35597 2.13217 C 3.48872 2.23576 0.00301 H 4.54113 2.45774 0.01481 C 2.8472 2.06945 1.2232 H 3.37814 2.15818 2.15051 H 1.79778 1.84655 1.27277 C 2.86101 2.13434 -1.23141 H 1.81227 1.91468 -1.30447 H 3.40228 2.27178 -2.14672 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.35D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H5 Dist= 4.41D+00. Add virtual bond connecting atoms H16 and H5 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3903 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3324 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.3308 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.069 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0782 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3018 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0965 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.0201 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 95.4715 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 91.0256 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 84.1183 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.3755 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.7946 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 93.1007 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.3774 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 84.9221 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 98.6474 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 83.5666 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A20 A(6,11,9) 91.5547 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 88.7844 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 89.6029 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A26 A(7,12,11) 79.7114 calculate D2E/DX2 analytically ! ! A27 A(3,14,9) 88.1696 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 90.8868 calculate D2E/DX2 analytically ! ! A29 A(3,14,16) 91.013 calculate D2E/DX2 analytically ! ! A30 A(5,14,9) 76.8233 calculate D2E/DX2 analytically ! ! A31 A(5,14,15) 117.9762 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 94.5647 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7433 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 2.2567 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -83.1786 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 177.0046 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 4.9256 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -97.0546 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -5.2573 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.3363 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 80.6835 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) -115.2444 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,16) 64.7556 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 56.6525 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -64.4571 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 178.0594 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) 178.3538 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 57.2442 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -60.2393 calculate D2E/DX2 analytically ! ! D21 D(3,5,14,16) -120.1429 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,12) 113.0028 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,12) -74.6581 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,12) 22.4632 calculate D2E/DX2 analytically ! ! D25 D(1,6,11,9) -54.4534 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,12) -175.8555 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,13) 66.6695 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,9) 66.7883 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) -54.6138 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,13) -172.0888 calculate D2E/DX2 analytically ! ! D31 D(8,6,11,9) -176.2461 calculate D2E/DX2 analytically ! ! D32 D(8,6,11,12) 62.3519 calculate D2E/DX2 analytically ! ! D33 D(8,6,11,13) -55.1231 calculate D2E/DX2 analytically ! ! D34 D(6,7,12,11) -52.5283 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,6) -89.5251 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,6) 90.4749 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,3) 90.069 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,5) 65.0744 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D45 D(11,9,14,3) -89.931 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,5) -114.9256 calculate D2E/DX2 analytically ! ! D47 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D49 D(6,11,12,7) 22.5374 calculate D2E/DX2 analytically ! ! D50 D(9,11,12,7) -68.542 calculate D2E/DX2 analytically ! ! D51 D(13,11,12,7) 111.458 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 2.709975 -0.285334 -0.017743 2 1 0 1.695323 -0.640540 -0.053928 3 6 0 3.344745 -0.011798 -1.222031 4 1 0 2.845080 -0.148197 -2.160865 5 1 0 4.357320 0.345247 -1.247242 6 6 0 3.289668 -0.085586 1.230029 7 1 0 4.309181 0.220634 1.327472 8 1 0 2.764821 -0.355973 2.132166 9 6 0 3.488718 2.235755 0.003007 10 1 0 4.541135 2.457743 0.014812 11 6 0 2.847202 2.069450 1.223197 12 1 0 3.378136 2.158177 2.150514 13 1 0 1.797782 1.846545 1.272770 14 6 0 2.861007 2.134340 -1.231407 15 1 0 1.812266 1.914676 -1.304465 16 1 0 3.402278 2.271775 -2.146722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.390280 2.120956 2.453787 3.420488 2.731734 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.638704 3.390071 2.563775 3.283267 2.427264 10 H 3.298284 4.207461 3.009944 3.794878 2.467631 11 C 2.665289 3.209660 3.249350 4.045966 3.369925 12 H 3.334445 3.940082 4.010482 4.918486 3.973696 13 H 2.653757 2.820677 3.474272 4.106785 3.893018 14 C 2.711201 3.231910 2.200000 2.464574 2.332394 15 H 2.702143 2.847218 2.463044 2.460807 2.990599 16 H 3.398623 3.971784 2.464360 2.483332 2.330811 6 7 8 9 10 6 C 0.000000 7 H 1.068958 0.000000 8 H 1.078158 1.834409 0.000000 9 C 2.633216 2.547171 3.431384 0.000000 10 H 3.084062 2.604138 3.944043 1.075639 0.000000 11 C 2.200000 2.359316 2.591464 1.388547 2.116689 12 H 2.426848 2.301807 2.587942 2.151751 2.450210 13 H 2.441450 2.992274 2.554370 2.150127 3.079286 14 C 3.342228 3.508182 4.186231 1.388555 2.116715 15 H 3.550693 4.003929 4.227722 2.150131 3.079308 16 H 4.119743 4.135175 5.061649 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 0.817408 -1.020481 0.332325 2 1 0 1.044621 -1.341613 1.333448 3 6 0 -0.307369 -1.555952 -0.281035 4 1 0 -0.933110 -2.266867 0.221687 5 1 0 -0.583229 -1.272281 -1.279463 6 6 0 1.639951 -0.063269 -0.250810 7 1 0 1.490988 0.258799 -1.259152 8 1 0 2.525400 0.286031 0.255545 9 6 0 -0.783209 0.962251 -0.352917 10 1 0 -0.946269 1.165693 -1.396479 11 6 0 0.286330 1.590642 0.271001 12 1 0 0.932326 2.258081 -0.264624 13 1 0 0.497413 1.425385 1.310982 14 6 0 -1.656087 0.088515 0.281713 15 1 0 -1.542045 -0.151789 1.322239 16 1 0 -2.468229 -0.371672 -0.245846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391809 4.0360304 2.4662122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9077075853 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 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=4724615. 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) = -231.578491621 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700934. 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= 6.33D-02 1.12D-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= 3.59D-03 2.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-05 2.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 9.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 6.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-12 4.78D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-14 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 299 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 -- -11.17376 -11.17230 -11.16897 -11.16818 -11.15724 Alpha occ. eigenvalues -- -11.15208 -1.09763 -1.02743 -0.95194 -0.87186 Alpha occ. eigenvalues -- -0.76230 -0.75488 -0.65413 -0.63801 -0.61574 Alpha occ. eigenvalues -- -0.58111 -0.54027 -0.51731 -0.50316 -0.49888 Alpha occ. eigenvalues -- -0.48211 -0.29421 -0.28081 Alpha virt. eigenvalues -- 0.13744 0.18767 0.26816 0.27918 0.28567 Alpha virt. eigenvalues -- 0.29556 0.33103 0.34363 0.37027 0.37361 Alpha virt. eigenvalues -- 0.38371 0.39257 0.42396 0.52891 0.55661 Alpha virt. eigenvalues -- 0.57704 0.60662 0.89095 0.89317 0.91374 Alpha virt. eigenvalues -- 0.94189 0.96679 1.00393 1.03905 1.05427 Alpha virt. eigenvalues -- 1.06169 1.08723 1.11473 1.16206 1.18317 Alpha virt. eigenvalues -- 1.22507 1.29195 1.30796 1.32252 1.34666 Alpha virt. eigenvalues -- 1.35770 1.37400 1.41262 1.42645 1.42836 Alpha virt. eigenvalues -- 1.48569 1.56382 1.61229 1.63656 1.72915 Alpha virt. eigenvalues -- 1.78202 1.83330 2.13474 2.17490 2.26560 Alpha virt. eigenvalues -- 2.73526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311874 0.405695 0.459215 -0.045569 -0.050282 0.450086 2 H 0.405695 0.454594 -0.038612 -0.001320 0.001847 -0.038230 3 C 0.459215 -0.038612 5.366153 0.391283 0.402521 -0.094777 4 H -0.045569 -0.001320 0.391283 0.454384 -0.020814 0.002395 5 H -0.050282 0.001847 0.402521 -0.020814 0.464218 0.001825 6 C 0.450086 -0.038230 -0.094777 0.002395 0.001825 5.346806 7 H -0.049731 0.001798 0.001954 0.000006 0.001340 0.400941 8 H -0.045542 -0.001427 0.002398 -0.000045 0.000003 0.391348 9 C -0.086430 0.000481 -0.063921 0.000932 -0.008883 -0.052422 10 H 0.000866 0.000004 0.000011 -0.000002 0.000816 0.000247 11 C -0.051648 0.000476 -0.017479 0.000100 0.000570 0.056297 12 H 0.000784 -0.000010 0.000137 0.000000 -0.000008 -0.007859 13 H -0.003125 0.000388 0.000514 0.000000 0.000016 -0.011539 14 C -0.045240 0.000328 0.045201 -0.004954 -0.019439 -0.012747 15 H -0.002275 0.000432 -0.010613 -0.000602 0.001060 0.000361 16 H 0.000873 -0.000007 -0.006944 -0.000667 -0.000641 0.000067 7 8 9 10 11 12 1 C -0.049731 -0.045542 -0.086430 0.000866 -0.051648 0.000784 2 H 0.001798 -0.001427 0.000481 0.000004 0.000476 -0.000010 3 C 0.001954 0.002398 -0.063921 0.000011 -0.017479 0.000137 4 H 0.000006 -0.000045 0.000932 -0.000002 0.000100 0.000000 5 H 0.001340 0.000003 -0.008883 0.000816 0.000570 -0.000008 6 C 0.400941 0.391348 -0.052422 0.000247 0.056297 -0.007859 7 H 0.459170 -0.020678 -0.006213 0.000735 -0.017736 -0.001006 8 H -0.020678 0.455904 0.000914 -0.000006 -0.003904 -0.000451 9 C -0.006213 0.000914 5.349928 0.403957 0.454875 -0.047391 10 H 0.000735 -0.000006 0.403957 0.454445 -0.038415 -0.001288 11 C -0.017736 -0.003904 0.454875 -0.038415 5.347172 0.393051 12 H -0.001006 -0.000451 -0.047391 -0.001288 0.393051 0.456965 13 H 0.000995 -0.000410 -0.050517 0.001849 0.398846 -0.020191 14 C 0.000381 0.000045 0.456770 -0.039441 -0.092846 0.002371 15 H 0.000012 0.000000 -0.049727 0.001839 0.001576 0.000005 16 H -0.000004 0.000000 -0.047308 -0.001233 0.002357 -0.000046 13 14 15 16 1 C -0.003125 -0.045240 -0.002275 0.000873 2 H 0.000388 0.000328 0.000432 -0.000007 3 C 0.000514 0.045201 -0.010613 -0.006944 4 H 0.000000 -0.004954 -0.000602 -0.000667 5 H 0.000016 -0.019439 0.001060 -0.000641 6 C -0.011539 -0.012747 0.000361 0.000067 7 H 0.000995 0.000381 0.000012 -0.000004 8 H -0.000410 0.000045 0.000000 0.000000 9 C -0.050517 0.456770 -0.049727 -0.047308 10 H 0.001849 -0.039441 0.001839 -0.001233 11 C 0.398846 -0.092846 0.001576 0.002357 12 H -0.020191 0.002371 0.000005 -0.000046 13 H 0.454496 0.001563 0.001385 0.000006 14 C 0.001563 5.345589 0.397165 0.391887 15 H 0.001385 0.397165 0.451870 -0.020371 16 H 0.000006 0.391887 -0.020371 0.456013 Mulliken charges: 1 1 C -0.249548 2 H 0.213563 3 C -0.437041 4 H 0.224874 5 H 0.225851 6 C -0.432799 7 H 0.228037 8 H 0.221850 9 C -0.255043 10 H 0.215618 11 C -0.433290 12 H 0.224936 13 H 0.225724 14 C -0.426633 15 H 0.227884 16 H 0.226017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035985 3 C 0.013684 6 C 0.017088 9 C -0.039425 11 C 0.017370 14 C 0.027269 APT charges: 1 1 C -0.512098 2 H 0.475652 3 C -0.828057 4 H 0.511002 5 H 0.324299 6 C -0.872497 7 H 0.343725 8 H 0.542832 9 C -0.483959 10 H 0.454477 11 C -0.845088 12 H 0.498865 13 H 0.353127 14 C -0.829963 15 H 0.357241 16 H 0.510442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036445 3 C 0.007244 6 C 0.014060 9 C -0.029482 11 C 0.006905 14 C 0.037719 Electronic spatial extent (au): = 571.7005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0472 Y= -0.0109 Z= 0.0146 Tot= 0.0506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9014 YY= -42.6252 ZZ= -36.5736 XY= 5.4797 XZ= 1.4656 YZ= -2.1680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4653 YY= -3.2585 ZZ= 2.7932 XY= 5.4797 XZ= 1.4656 YZ= -2.1680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8824 YYY= -0.4743 ZZZ= 0.2801 XYY= 0.2115 XXY= -0.6735 XXZ= 0.3812 XZZ= -0.3348 YZZ= 0.4973 YYZ= 0.7787 XYZ= -0.5428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.2356 YYYY= -359.4001 ZZZZ= -90.6175 XXXY= 22.7410 XXXZ= 9.8314 YYYX= 23.8928 YYYZ= -12.1119 ZZZX= 2.8696 ZZZY= -4.4544 XXYY= -120.2735 XXZZ= -73.1233 YYZZ= -72.0674 XXYZ= -3.2747 YYXZ= 1.3498 ZZXY= 2.5566 N-N= 2.309077075853D+02 E-N=-1.000001376156D+03 KE= 2.311576023314D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.369 6.379 69.012 -0.299 0.027 48.078 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 0.020831219 -0.050126309 -0.004024001 2 1 -0.000052310 0.000368505 0.000447886 3 6 -0.018741648 0.027616490 0.017128490 4 1 0.003597055 -0.009996907 -0.000353316 5 1 0.002722708 -0.020873703 -0.002640887 6 6 -0.020073932 0.023756276 -0.016588666 7 1 0.005032687 -0.016215427 0.000470140 8 1 0.003717232 -0.001657937 -0.003529046 9 6 -0.021762040 0.069547321 0.002055498 10 1 0.000480495 -0.000879190 -0.000141011 11 6 0.014680354 -0.036002797 -0.016697830 12 1 -0.002784020 0.011143126 -0.000072470 13 1 -0.000474854 0.014903371 0.000938626 14 6 0.015465665 -0.034273360 0.022449894 15 1 -0.000401441 0.013684003 0.000008272 16 1 -0.002237170 0.009006538 0.000548423 ------------------------------------------------------------------- Cartesian Forces: Max 0.069547321 RMS 0.018340849 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019460094 RMS 0.006223959 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 --- -0.05267 0.00709 0.00883 0.01099 0.01344 Eigenvalues --- 0.01444 0.01588 0.01804 0.02202 0.02684 Eigenvalues --- 0.02863 0.03003 0.03346 0.03688 0.04071 Eigenvalues --- 0.05351 0.05937 0.06072 0.06290 0.06851 Eigenvalues --- 0.07349 0.07790 0.09233 0.09720 0.14184 Eigenvalues --- 0.14716 0.14968 0.16052 0.31532 0.34883 Eigenvalues --- 0.35721 0.36729 0.37881 0.38960 0.38974 Eigenvalues --- 0.39029 0.39831 0.39952 0.40403 0.42679 Eigenvalues --- 0.48657 0.53472 Eigenvectors required to have negative eigenvalues: R11 R6 D22 D39 D13 1 0.46733 -0.44762 -0.18113 -0.17884 -0.17446 D36 D44 D48 A9 R3 1 -0.17401 -0.15650 -0.15167 -0.14601 -0.13430 RFO step: Lambda0=3.367170742D-06 Lambda=-3.42164839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.04376577 RMS(Int)= 0.00421239 Iteration 2 RMS(Cart)= 0.00281994 RMS(Int)= 0.00197899 Iteration 3 RMS(Cart)= 0.00001863 RMS(Int)= 0.00197895 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00197895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00009 0.00000 -0.00062 -0.00062 2.03204 R2 2.62397 -0.01629 0.00000 -0.02430 -0.02485 2.59912 R3 2.62725 -0.01305 0.00000 -0.01698 -0.01747 2.60978 R4 2.02622 -0.00010 0.00000 0.00124 0.00124 2.02747 R5 2.02952 -0.00279 0.00000 -0.00905 -0.00939 2.02013 R6 4.15740 0.01256 0.00000 -0.01646 -0.01510 4.14230 R7 4.40759 0.00487 0.00000 0.05722 0.05673 4.46432 R8 4.40460 0.00563 0.00000 0.11787 0.11804 4.52264 R9 2.02004 0.00082 0.00000 0.00050 0.00069 2.02072 R10 2.03742 -0.00435 0.00000 -0.00789 -0.00789 2.02954 R11 4.15740 0.01263 0.00000 -0.02707 -0.02688 4.13052 R12 4.34979 0.00900 0.00000 0.13456 0.13385 4.48364 R13 2.03266 0.00029 0.00000 -0.00080 -0.00080 2.03186 R14 2.62397 -0.01928 0.00000 -0.02384 -0.02325 2.60072 R15 2.62399 -0.01946 0.00000 -0.02823 -0.02779 2.59620 R16 2.02622 -0.00292 0.00000 -0.00350 -0.00348 2.02274 R17 2.02952 -0.00259 0.00000 -0.00531 -0.00531 2.02421 R18 2.02954 -0.00241 0.00000 -0.00523 -0.00523 2.02431 R19 2.02621 -0.00084 0.00000 -0.00090 -0.00164 2.02457 A1 2.05681 0.00275 0.00000 0.00901 0.00934 2.06615 A2 2.06117 0.00182 0.00000 0.00328 0.00366 2.06484 A3 2.16456 -0.00487 0.00000 -0.01581 -0.02135 2.14321 A4 2.11918 -0.00226 0.00000 -0.00561 -0.00953 2.10965 A5 2.11398 0.00252 0.00000 0.01543 0.01102 2.12499 A6 1.66629 0.00311 0.00000 0.03438 0.03522 1.70151 A7 2.05003 -0.00025 0.00000 -0.00982 -0.01475 2.03528 A8 1.58870 0.00764 0.00000 0.07752 0.07747 1.66616 A9 1.46814 0.00390 0.00000 -0.02817 -0.02840 1.43974 A10 2.11840 0.00283 0.00000 0.00861 0.00395 2.12235 A11 2.10826 -0.00268 0.00000 -0.00887 -0.01064 2.09763 A12 1.62491 0.00821 0.00000 0.07195 0.07227 1.69718 A13 2.04862 -0.00108 0.00000 -0.01557 -0.01719 2.03143 A14 1.48217 -0.00275 0.00000 0.03207 0.03222 1.51439 A15 1.72172 0.00154 0.00000 0.01251 0.01215 1.73388 A16 1.45851 0.00311 0.00000 -0.02636 -0.02680 1.43172 A17 2.05681 0.00216 0.00000 0.01726 0.01614 2.07295 A18 2.05684 0.00192 0.00000 0.01572 0.01452 2.07135 A19 2.16954 -0.00408 0.00000 -0.03299 -0.03889 2.13064 A20 1.59793 0.00323 0.00000 0.05788 0.06034 1.65827 A21 1.54958 0.00228 0.00000 0.05267 0.05243 1.60201 A22 1.56387 0.00245 0.00000 0.04510 0.04430 1.60817 A23 2.11918 -0.00264 0.00000 -0.00900 -0.01320 2.10598 A24 2.11398 0.00223 0.00000 0.00619 0.00038 2.11436 A25 2.05003 0.00042 0.00000 0.00280 -0.00146 2.04857 A26 1.39123 -0.00042 0.00000 -0.04276 -0.04228 1.34895 A27 1.53885 0.00876 0.00000 0.09313 0.09530 1.63415 A28 1.58627 0.00191 0.00000 0.03658 0.03602 1.62229 A29 1.58848 0.00035 0.00000 0.03571 0.03540 1.62387 A30 1.34082 0.00790 0.00000 0.08635 0.08907 1.42989 A31 2.05907 0.00043 0.00000 0.02990 0.02897 2.08804 A32 2.11396 0.00234 0.00000 0.00449 -0.00267 2.11129 A33 2.11920 -0.00219 0.00000 -0.00605 -0.01163 2.10758 A34 2.05002 -0.00015 0.00000 0.00156 -0.00201 2.04801 D1 0.00000 -0.00643 0.00000 -0.10191 -0.10223 -0.10223 D2 3.14159 0.00290 0.00000 0.07759 0.07799 -3.06360 D3 1.65047 0.00419 0.00000 0.01015 0.00976 1.66023 D4 -3.10221 0.00284 0.00000 0.00571 0.00463 -3.09757 D5 0.03939 0.01217 0.00000 0.18521 0.18486 0.22424 D6 -1.45174 0.01346 0.00000 0.11777 0.11663 -1.33511 D7 3.08931 -0.00287 0.00000 -0.06965 -0.07018 3.01913 D8 0.08597 0.00535 0.00000 0.06952 0.06941 0.15538 D9 -1.69392 -0.00107 0.00000 0.01173 0.01212 -1.68180 D10 -0.09176 -0.01214 0.00000 -0.17740 -0.17685 -0.26861 D11 -3.09510 -0.00392 0.00000 -0.03823 -0.03726 -3.13237 D12 1.40819 -0.01034 0.00000 -0.09602 -0.09455 1.31364 D13 -2.01139 -0.00064 0.00000 -0.05048 -0.05275 -2.06414 D14 1.13020 0.00833 0.00000 0.12214 0.12020 1.25039 D15 0.98877 0.00359 0.00000 0.01580 0.01328 1.00205 D16 -1.12499 0.00131 0.00000 0.01244 0.00992 -1.11507 D17 3.10772 0.00140 0.00000 0.00891 0.00788 3.11560 D18 3.11286 0.00250 0.00000 0.02249 0.02154 3.13440 D19 0.99910 0.00023 0.00000 0.01913 0.01818 1.01728 D20 -1.05137 0.00031 0.00000 0.01560 0.01614 -1.03523 D21 -2.09689 -0.00117 0.00000 -0.02107 -0.01968 -2.11657 D22 1.97227 0.00574 0.00000 0.09270 0.09363 2.06590 D23 -1.30303 -0.00235 0.00000 -0.04147 -0.04053 -1.34356 D24 0.39206 -0.00200 0.00000 -0.01061 -0.01069 0.38137 D25 -0.95039 -0.00343 0.00000 -0.01643 -0.01467 -0.96507 D26 -3.06926 -0.00080 0.00000 -0.00794 -0.00755 -3.07680 D27 1.16360 -0.00111 0.00000 -0.00851 -0.00772 1.15588 D28 1.16568 -0.00119 0.00000 -0.01260 -0.01088 1.15480 D29 -0.95319 0.00143 0.00000 -0.00411 -0.00375 -0.95694 D30 -3.00352 0.00113 0.00000 -0.00468 -0.00393 -3.00744 D31 -3.07607 -0.00267 0.00000 -0.02461 -0.02378 -3.09985 D32 1.08825 -0.00005 0.00000 -0.01612 -0.01665 1.07160 D33 -0.96208 -0.00035 0.00000 -0.01669 -0.01683 -0.97891 D34 -0.91679 0.00068 0.00000 0.02587 0.02551 -0.89129 D35 -1.56251 -0.00043 0.00000 -0.00244 -0.00236 -1.56487 D36 0.00000 0.00416 0.00000 0.09444 0.09446 0.09446 D37 3.14159 -0.00531 0.00000 -0.09030 -0.09104 3.05055 D38 1.57909 -0.01061 0.00000 -0.14290 -0.14181 1.43728 D39 -3.14159 -0.00602 0.00000 -0.04601 -0.04498 3.09661 D40 0.00000 -0.01549 0.00000 -0.23076 -0.23049 -0.23049 D41 1.57200 -0.00185 0.00000 -0.01315 -0.01315 1.55885 D42 1.13576 0.00064 0.00000 0.00255 0.00093 1.13669 D43 3.14159 0.00559 0.00000 0.08568 0.08643 -3.05516 D44 0.00000 -0.00768 0.00000 -0.11209 -0.11172 -0.11172 D45 -1.56959 0.00833 0.00000 0.12731 0.12617 -1.44342 D46 -2.00583 0.01083 0.00000 0.14301 0.14025 -1.86558 D47 0.00000 0.01578 0.00000 0.22614 0.22575 0.22575 D48 3.14159 0.00250 0.00000 0.02837 0.02760 -3.11399 D49 0.39335 -0.00118 0.00000 -0.00712 -0.00673 0.38662 D50 -1.19628 -0.00639 0.00000 -0.10720 -0.10831 -1.30459 D51 1.94531 0.00275 0.00000 0.07103 0.07041 2.01572 Item Value Threshold Converged? Maximum Force 0.019460 0.000450 NO RMS Force 0.006224 0.000300 NO Maximum Displacement 0.197003 0.001800 NO RMS Displacement 0.045286 0.001200 NO Predicted change in Energy=-2.477906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712274 -0.353509 -0.033452 2 1 0 1.701195 -0.718229 -0.064936 3 6 0 3.326610 -0.026598 -1.219805 4 1 0 2.846569 -0.219286 -2.159766 5 1 0 4.351826 0.273771 -1.258363 6 6 0 3.270824 -0.077563 1.199079 7 1 0 4.303430 0.180811 1.301135 8 1 0 2.757934 -0.359296 2.099641 9 6 0 3.494733 2.321109 0.018613 10 1 0 4.542556 2.561992 0.030068 11 6 0 2.859862 2.069184 1.213401 12 1 0 3.375462 2.195705 2.142854 13 1 0 1.801849 1.907113 1.255165 14 6 0 2.877906 2.118817 -1.192202 15 1 0 1.820989 1.954873 -1.251813 16 1 0 3.400617 2.298020 -2.110059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075311 0.000000 3 C 1.375395 2.110462 0.000000 4 H 2.134774 2.439086 1.072890 0.000000 5 H 2.140565 3.071511 1.069007 1.822479 0.000000 6 C 1.381034 2.114691 2.420063 3.388497 2.707586 7 H 2.144387 3.073442 2.711519 3.776288 2.561643 8 H 2.133590 2.435349 3.384199 4.262629 3.770604 9 C 2.787209 3.530062 2.659638 3.408674 2.560638 10 H 3.442980 4.340761 3.121139 3.925207 2.632943 11 C 2.728711 3.278158 3.245095 4.076214 3.399865 12 H 3.416814 4.021009 4.030942 4.962303 4.026834 13 H 2.756777 2.940275 3.491362 4.156293 3.935481 14 C 2.735422 3.271729 2.192009 2.530591 2.362416 15 H 2.758156 2.927201 2.488805 2.569662 3.038303 16 H 3.437546 4.020986 2.490358 2.578036 2.393276 6 7 8 9 10 6 C 0.000000 7 H 1.069321 0.000000 8 H 1.073984 1.821506 0.000000 9 C 2.682772 2.622924 3.472481 0.000000 10 H 3.154543 2.709763 4.000241 1.075215 0.000000 11 C 2.185776 2.378558 2.587146 1.376244 2.115324 12 H 2.463617 2.372638 2.628923 2.131280 2.441340 13 H 2.469812 3.039759 2.600740 2.136893 3.072653 14 C 3.270580 3.464782 4.122095 1.373852 2.112204 15 H 3.498527 3.978361 4.179174 2.132963 3.068996 16 H 4.075615 4.115081 5.019557 2.130876 2.440051 11 12 13 14 15 11 C 0.000000 12 H 1.070390 0.000000 13 H 1.071168 1.829626 0.000000 14 C 2.406182 3.372843 2.681851 0.000000 15 H 2.677611 3.741411 2.507506 1.071217 0.000000 16 H 3.374932 4.254218 3.746145 1.071356 1.830181 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 1.367974 -0.180396 0.307695 2 1 0 1.779624 -0.245864 1.298932 3 6 0 0.879578 -1.326828 -0.274435 4 1 0 0.991756 -2.279319 0.206473 5 1 0 0.523276 -1.338227 -1.282252 6 6 0 1.201503 1.071612 -0.250891 7 1 0 0.902092 1.195221 -1.269970 8 1 0 1.608013 1.938427 0.235754 9 6 0 -1.321783 0.164428 -0.336389 10 1 0 -1.614689 0.195956 -1.370458 11 6 0 -0.905789 1.327731 0.270012 12 1 0 -0.955337 2.262178 -0.249689 13 1 0 -0.684657 1.357939 1.317671 14 6 0 -1.222933 -1.057418 0.283926 15 1 0 -1.011250 -1.128168 1.331633 16 1 0 -1.530126 -1.952910 -0.217603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5459853 3.8918372 2.4315094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5440147542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.926356 -0.001959 -0.006696 -0.376584 Ang= -44.25 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=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) = -231.603109398 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010685619 -0.025410065 0.000104807 2 1 -0.000112665 0.000250039 0.000060476 3 6 -0.012614442 0.022482816 0.001201902 4 1 0.002568015 -0.005397383 -0.000473670 5 1 0.004369936 -0.013658795 -0.000591759 6 6 -0.011145231 0.020120404 -0.003549477 7 1 0.003624149 -0.011712665 -0.000472740 8 1 0.001798895 -0.001339195 0.000166946 9 6 -0.011869149 0.035551658 0.000454014 10 1 0.000231739 -0.000536839 0.000153230 11 6 0.010046491 -0.028491326 -0.001202039 12 1 -0.002877478 0.008248247 0.002479327 13 1 -0.001135809 0.008803602 0.001045954 14 6 0.010098528 -0.022782795 0.003027624 15 1 -0.001022595 0.007615876 -0.000896487 16 1 -0.002646004 0.006256420 -0.001508108 ------------------------------------------------------------------- Cartesian Forces: Max 0.035551658 RMS 0.010787259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008583746 RMS 0.002486563 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 --- -0.05258 0.00750 0.01006 0.01232 0.01342 Eigenvalues --- 0.01447 0.01583 0.01738 0.02204 0.02675 Eigenvalues --- 0.02858 0.02996 0.03340 0.03669 0.04058 Eigenvalues --- 0.05334 0.05913 0.06049 0.06251 0.06804 Eigenvalues --- 0.07301 0.07754 0.09008 0.09645 0.14162 Eigenvalues --- 0.14590 0.14808 0.15944 0.31486 0.34864 Eigenvalues --- 0.35691 0.36712 0.37862 0.38958 0.38972 Eigenvalues --- 0.39027 0.39830 0.39951 0.40402 0.42632 Eigenvalues --- 0.48647 0.53621 Eigenvectors required to have negative eigenvalues: R11 R6 D22 D39 D13 1 0.47115 -0.44807 -0.17952 -0.17655 -0.17350 D36 D44 D48 A9 R3 1 -0.17086 -0.15272 -0.15093 -0.14551 -0.13670 RFO step: Lambda0=1.234587474D-06 Lambda=-1.67854610D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.02562889 RMS(Int)= 0.00188197 Iteration 2 RMS(Cart)= 0.00136119 RMS(Int)= 0.00137784 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00137784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00002 0.00000 -0.00014 -0.00014 2.03191 R2 2.59912 0.00020 0.00000 0.00708 0.00705 2.60617 R3 2.60978 0.00002 0.00000 0.00160 0.00135 2.61112 R4 2.02747 0.00024 0.00000 0.00102 0.00102 2.02849 R5 2.02013 -0.00005 0.00000 0.00090 0.00111 2.02124 R6 4.14230 0.00146 0.00000 -0.10182 -0.10138 4.04092 R7 4.46432 0.00247 0.00000 0.03272 0.03231 4.49663 R8 4.52264 0.00450 0.00000 0.11974 0.11990 4.64253 R9 2.02072 0.00029 0.00000 0.00133 0.00137 2.02209 R10 2.02954 -0.00037 0.00000 0.00028 0.00028 2.02982 R11 4.13052 0.00102 0.00000 -0.09569 -0.09565 4.03487 R12 4.48364 0.00530 0.00000 0.12629 0.12609 4.60973 R13 2.03186 0.00011 0.00000 -0.00043 -0.00043 2.03143 R14 2.60072 -0.00025 0.00000 0.00612 0.00615 2.60687 R15 2.59620 -0.00050 0.00000 0.00912 0.00938 2.60559 R16 2.02274 0.00000 0.00000 0.00202 0.00211 2.02486 R17 2.02421 -0.00017 0.00000 0.00024 0.00024 2.02446 R18 2.02431 -0.00011 0.00000 0.00037 0.00037 2.02467 R19 2.02457 0.00035 0.00000 0.00119 0.00087 2.02544 A1 2.06615 0.00027 0.00000 0.00130 0.00147 2.06762 A2 2.06484 0.00014 0.00000 0.00275 0.00283 2.06767 A3 2.14321 -0.00092 0.00000 -0.01407 -0.01713 2.12608 A4 2.10965 -0.00024 0.00000 -0.00410 -0.00715 2.10250 A5 2.12499 0.00019 0.00000 -0.00975 -0.01408 2.11092 A6 1.70151 0.00167 0.00000 0.02939 0.02990 1.73141 A7 2.03528 -0.00091 0.00000 -0.01135 -0.01613 2.01915 A8 1.66616 0.00311 0.00000 0.04890 0.04915 1.71531 A9 1.43974 -0.00025 0.00000 -0.06103 -0.06121 1.37853 A10 2.12235 -0.00006 0.00000 -0.01383 -0.01757 2.10478 A11 2.09763 -0.00025 0.00000 -0.00188 -0.00293 2.09470 A12 1.69718 0.00325 0.00000 0.04164 0.04226 1.73944 A13 2.03143 -0.00090 0.00000 -0.01249 -0.01414 2.01729 A14 1.51439 0.00058 0.00000 0.05370 0.05433 1.56872 A15 1.73388 0.00049 0.00000 0.00782 0.00756 1.74144 A16 1.43172 -0.00035 0.00000 -0.05138 -0.05175 1.37997 A17 2.07295 -0.00016 0.00000 0.00278 0.00230 2.07525 A18 2.07135 0.00003 0.00000 0.00274 0.00230 2.07366 A19 2.13064 -0.00050 0.00000 -0.01714 -0.02039 2.11025 A20 1.65827 0.00211 0.00000 0.05007 0.05070 1.70897 A21 1.60201 0.00183 0.00000 0.05612 0.05593 1.65794 A22 1.60817 0.00153 0.00000 0.03342 0.03392 1.64208 A23 2.10598 -0.00038 0.00000 -0.00534 -0.00912 2.09686 A24 2.11436 -0.00019 0.00000 -0.00984 -0.01395 2.10041 A25 2.04857 -0.00042 0.00000 -0.01012 -0.01360 2.03497 A26 1.34895 -0.00135 0.00000 -0.05048 -0.05011 1.29884 A27 1.63415 0.00373 0.00000 0.06522 0.06574 1.69988 A28 1.62229 0.00115 0.00000 0.02710 0.02763 1.64992 A29 1.62387 0.00118 0.00000 0.04638 0.04612 1.66999 A30 1.42989 0.00380 0.00000 0.05942 0.06072 1.49061 A31 2.08804 0.00084 0.00000 0.02636 0.02589 2.11393 A32 2.11129 -0.00039 0.00000 -0.01117 -0.01532 2.09597 A33 2.10758 -0.00007 0.00000 -0.00540 -0.00957 2.09801 A34 2.04801 -0.00072 0.00000 -0.01038 -0.01330 2.03471 D1 -0.10223 -0.00380 0.00000 -0.08912 -0.08902 -0.19126 D2 -3.06360 0.00271 0.00000 0.08169 0.08164 -2.98196 D3 1.66023 0.00091 0.00000 -0.01323 -0.01295 1.64728 D4 -3.09757 0.00037 0.00000 -0.00850 -0.00885 -3.10642 D5 0.22424 0.00688 0.00000 0.16232 0.16182 0.38606 D6 -1.33511 0.00507 0.00000 0.06739 0.06722 -1.26789 D7 3.01913 -0.00254 0.00000 -0.06679 -0.06649 2.95264 D8 0.15538 0.00273 0.00000 0.05582 0.05593 0.21131 D9 -1.68180 0.00014 0.00000 0.02049 0.02044 -1.66136 D10 -0.26861 -0.00669 0.00000 -0.14747 -0.14678 -0.41539 D11 -3.13237 -0.00142 0.00000 -0.02486 -0.02436 3.12646 D12 1.31364 -0.00401 0.00000 -0.06019 -0.05985 1.25379 D13 -2.06414 -0.00193 0.00000 -0.06877 -0.06911 -2.13325 D14 1.25039 0.00426 0.00000 0.09443 0.09296 1.34335 D15 1.00205 -0.00046 0.00000 -0.00211 -0.00329 0.99877 D16 -1.11507 -0.00056 0.00000 -0.00017 -0.00083 -1.11590 D17 3.11560 -0.00004 0.00000 0.00391 0.00406 3.11966 D18 3.13440 0.00029 0.00000 0.00997 0.00869 -3.14009 D19 1.01728 0.00019 0.00000 0.01190 0.01114 1.02843 D20 -1.03523 0.00071 0.00000 0.01599 0.01603 -1.01920 D21 -2.11657 -0.00077 0.00000 -0.01175 -0.01116 -2.12773 D22 2.06590 0.00366 0.00000 0.07686 0.07657 2.14247 D23 -1.34356 -0.00133 0.00000 -0.03973 -0.03895 -1.38251 D24 0.38137 -0.00051 0.00000 -0.00475 -0.00469 0.37668 D25 -0.96507 0.00011 0.00000 -0.00085 0.00025 -0.96482 D26 -3.07680 0.00008 0.00000 -0.00672 -0.00688 -3.08369 D27 1.15588 0.00031 0.00000 -0.00168 -0.00154 1.15434 D28 1.15480 0.00015 0.00000 -0.00817 -0.00671 1.14809 D29 -0.95694 0.00013 0.00000 -0.01404 -0.01385 -0.97078 D30 -3.00744 0.00036 0.00000 -0.00900 -0.00850 -3.01594 D31 -3.09985 -0.00065 0.00000 -0.01233 -0.01129 -3.11114 D32 1.07160 -0.00068 0.00000 -0.01820 -0.01842 1.05317 D33 -0.97891 -0.00045 0.00000 -0.01316 -0.01308 -0.99198 D34 -0.89129 0.00086 0.00000 0.02671 0.02653 -0.86475 D35 -1.56487 -0.00024 0.00000 -0.00945 -0.00939 -1.57426 D36 0.09446 0.00313 0.00000 0.08571 0.08546 0.17992 D37 3.05055 -0.00331 0.00000 -0.07820 -0.07791 2.97264 D38 1.43728 -0.00551 0.00000 -0.10698 -0.10646 1.33081 D39 3.09661 -0.00215 0.00000 -0.01182 -0.01162 3.08499 D40 -0.23049 -0.00858 0.00000 -0.17572 -0.17499 -0.40547 D41 1.55885 -0.00043 0.00000 0.00205 0.00209 1.56094 D42 1.13669 -0.00010 0.00000 0.00683 0.00680 1.14349 D43 -3.05516 0.00314 0.00000 0.07219 0.07184 -2.98332 D44 -0.11172 -0.00405 0.00000 -0.09098 -0.09045 -0.20217 D45 -1.44342 0.00486 0.00000 0.09949 0.09908 -1.34435 D46 -1.86558 0.00519 0.00000 0.10427 0.10378 -1.76180 D47 0.22575 0.00843 0.00000 0.16963 0.16882 0.39458 D48 -3.11399 0.00124 0.00000 0.00646 0.00654 -3.10745 D49 0.38662 -0.00032 0.00000 -0.00130 -0.00131 0.38531 D50 -1.30459 -0.00385 0.00000 -0.09292 -0.09309 -1.39768 D51 2.01572 0.00233 0.00000 0.06498 0.06441 2.08013 Item Value Threshold Converged? Maximum Force 0.008584 0.000450 NO RMS Force 0.002487 0.000300 NO Maximum Displacement 0.134895 0.001800 NO RMS Displacement 0.025973 0.001200 NO Predicted change in Energy=-1.072366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710278 -0.377805 -0.038742 2 1 0 1.697357 -0.737245 -0.069302 3 6 0 3.312935 -0.009047 -1.223147 4 1 0 2.851524 -0.241606 -2.164035 5 1 0 4.358106 0.214865 -1.262077 6 6 0 3.258606 -0.057060 1.188321 7 1 0 4.306667 0.137092 1.282509 8 1 0 2.757427 -0.346807 2.093101 9 6 0 3.491417 2.365642 0.026574 10 1 0 4.532456 2.633376 0.039100 11 6 0 2.871697 2.042573 1.215940 12 1 0 3.371188 2.217199 2.147685 13 1 0 1.807822 1.923585 1.257022 14 6 0 2.891469 2.086986 -1.183198 15 1 0 1.829003 1.960816 -1.239466 16 1 0 3.396685 2.314348 -2.100723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075239 0.000000 3 C 1.379128 2.114645 0.000000 4 H 2.134332 2.442471 1.073431 0.000000 5 H 2.136152 3.067378 1.069595 1.814300 0.000000 6 C 1.381746 2.117018 2.412557 3.382020 2.699499 7 H 2.135247 3.066000 2.699475 3.760255 2.546294 8 H 2.132589 2.439709 3.379374 4.259475 3.759637 9 C 2.853234 3.585492 2.689387 3.464963 2.652850 10 H 3.520455 4.405749 3.172207 3.993101 2.751845 11 C 2.731028 3.279987 3.217605 4.079474 3.419137 12 H 3.457067 4.055303 4.040058 4.990661 4.075515 13 H 2.791026 2.975123 3.485924 4.181028 3.971087 14 C 2.723565 3.262354 2.138360 2.527049 2.379513 15 H 2.772641 2.943833 2.466309 2.598276 3.073307 16 H 3.459857 4.040620 2.485019 2.614213 2.456723 6 7 8 9 10 6 C 0.000000 7 H 1.070047 0.000000 8 H 1.074133 1.814212 0.000000 9 C 2.696913 2.684853 3.488072 0.000000 10 H 3.190900 2.797941 4.031269 1.074989 0.000000 11 C 2.135162 2.386300 2.547862 1.379499 2.119462 12 H 2.470892 2.439364 2.637008 2.129695 2.442924 13 H 2.456104 3.071878 2.599126 2.131644 3.067697 14 C 3.218046 3.447402 4.083558 1.378816 2.117874 15 H 3.465507 3.978083 4.158497 2.128465 3.065245 16 H 4.057148 4.124896 5.007849 2.130024 2.443481 11 12 13 14 15 11 C 0.000000 12 H 1.071510 0.000000 13 H 1.071296 1.823075 0.000000 14 C 2.399631 3.367769 2.675008 0.000000 15 H 2.668879 3.730531 2.496856 1.071410 0.000000 16 H 3.368936 4.249595 3.735189 1.071816 1.823287 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 1.407095 -0.027911 0.293241 2 1 0 1.828691 -0.043644 1.282255 3 6 0 1.005617 -1.221400 -0.269248 4 1 0 1.269412 -2.155275 0.189604 5 1 0 0.717519 -1.275264 -1.297904 6 6 0 1.048955 1.190697 -0.250774 7 1 0 0.789942 1.269971 -1.285969 8 1 0 1.366209 2.102998 0.219138 9 6 0 -1.379673 0.019930 -0.317153 10 1 0 -1.711422 0.017467 -1.339668 11 6 0 -1.022756 1.218502 0.265128 12 1 0 -1.231060 2.142852 -0.235193 13 1 0 -0.838228 1.274518 1.318925 14 6 0 -1.060402 -1.180782 0.280752 15 1 0 -0.868472 -1.222109 1.334020 16 1 0 -1.315599 -2.105730 -0.196883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5816739 3.8901394 2.4315164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6163612793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998393 0.000494 -0.005064 -0.056445 Ang= 6.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613538206 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.005985462 -0.012562181 0.000117027 2 1 -0.000241898 0.000401190 -0.000008002 3 6 -0.007304780 0.015077107 0.000183543 4 1 0.001072452 -0.002697437 -0.000396816 5 1 0.003008117 -0.008324582 -0.000154288 6 6 -0.006042380 0.013210136 -0.001032634 7 1 0.002501009 -0.007224331 0.000008139 8 1 0.000925964 -0.000923825 0.000313753 9 6 -0.008965245 0.016278997 -0.000318705 10 1 0.000236936 -0.000305571 0.000118422 11 6 0.007395309 -0.017265337 -0.000293395 12 1 -0.002312946 0.005242654 0.002205242 13 1 -0.000851626 0.004567042 0.001132039 14 6 0.007371327 -0.013544013 0.001242660 15 1 -0.000780812 0.004035962 -0.001290504 16 1 -0.001996889 0.004034188 -0.001826481 ------------------------------------------------------------------- Cartesian Forces: Max 0.017265337 RMS 0.006249060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004245970 RMS 0.001369859 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 --- -0.05232 0.00757 0.01041 0.01306 0.01376 Eigenvalues --- 0.01470 0.01582 0.01673 0.02191 0.02651 Eigenvalues --- 0.02849 0.02981 0.03321 0.03642 0.04037 Eigenvalues --- 0.05285 0.05861 0.05990 0.06167 0.06692 Eigenvalues --- 0.07204 0.07676 0.08983 0.09520 0.14100 Eigenvalues --- 0.14292 0.14538 0.15736 0.31384 0.34827 Eigenvalues --- 0.35582 0.36646 0.37779 0.38947 0.38967 Eigenvalues --- 0.39022 0.39828 0.39949 0.40401 0.42549 Eigenvalues --- 0.48625 0.53682 Eigenvectors required to have negative eigenvalues: R11 R6 D22 D39 D13 1 -0.47578 0.45149 0.17518 0.17338 0.17026 D36 D44 D48 A9 R3 1 0.16664 0.14824 0.14810 0.14545 0.13752 RFO step: Lambda0=2.831133004D-07 Lambda=-8.00835935D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.02199590 RMS(Int)= 0.00149818 Iteration 2 RMS(Cart)= 0.00105277 RMS(Int)= 0.00102901 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00102901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03191 0.00009 0.00000 0.00035 0.00035 2.03226 R2 2.60617 0.00136 0.00000 0.00944 0.00959 2.61576 R3 2.61112 0.00127 0.00000 0.00536 0.00536 2.61648 R4 2.02849 0.00047 0.00000 0.00195 0.00195 2.03045 R5 2.02124 0.00042 0.00000 0.00416 0.00453 2.02577 R6 4.04092 -0.00181 0.00000 -0.12336 -0.12323 3.91768 R7 4.49663 0.00109 0.00000 0.02631 0.02589 4.52252 R8 4.64253 0.00297 0.00000 0.11548 0.11567 4.75821 R9 2.02209 0.00053 0.00000 0.00372 0.00384 2.02594 R10 2.02982 0.00008 0.00000 0.00136 0.00136 2.03118 R11 4.03487 -0.00179 0.00000 -0.11257 -0.11251 3.92236 R12 4.60973 0.00307 0.00000 0.11955 0.11946 4.72919 R13 2.03143 0.00015 0.00000 0.00086 0.00086 2.03230 R14 2.60687 0.00109 0.00000 0.00726 0.00712 2.61399 R15 2.60559 0.00054 0.00000 0.00864 0.00864 2.61422 R16 2.02486 0.00064 0.00000 0.00367 0.00364 2.02850 R17 2.02446 0.00038 0.00000 0.00236 0.00236 2.02681 R18 2.02467 0.00037 0.00000 0.00239 0.00239 2.02707 R19 2.02544 0.00081 0.00000 0.00361 0.00347 2.02891 A1 2.06762 -0.00010 0.00000 -0.00116 -0.00146 2.06616 A2 2.06767 -0.00011 0.00000 -0.00067 -0.00101 2.06666 A3 2.12608 -0.00017 0.00000 -0.01257 -0.01438 2.11170 A4 2.10250 0.00009 0.00000 -0.00815 -0.01040 2.09209 A5 2.11092 -0.00037 0.00000 -0.02079 -0.02444 2.08647 A6 1.73141 0.00084 0.00000 0.02743 0.02784 1.75924 A7 2.01915 -0.00086 0.00000 -0.01511 -0.01911 2.00004 A8 1.71531 0.00111 0.00000 0.02897 0.02929 1.74460 A9 1.37853 -0.00113 0.00000 -0.06655 -0.06677 1.31177 A10 2.10478 -0.00046 0.00000 -0.01678 -0.01956 2.08523 A11 2.09470 0.00020 0.00000 -0.00482 -0.00572 2.08898 A12 1.73944 0.00100 0.00000 0.02647 0.02692 1.76636 A13 2.01729 -0.00070 0.00000 -0.01527 -0.01691 2.00038 A14 1.56872 0.00124 0.00000 0.06137 0.06183 1.63055 A15 1.74144 0.00019 0.00000 0.00740 0.00751 1.74894 A16 1.37997 -0.00112 0.00000 -0.05676 -0.05689 1.32308 A17 2.07525 -0.00075 0.00000 -0.00629 -0.00643 2.06882 A18 2.07366 -0.00052 0.00000 -0.00463 -0.00470 2.06896 A19 2.11025 0.00077 0.00000 -0.00345 -0.00544 2.10481 A20 1.70897 0.00108 0.00000 0.03918 0.03892 1.74790 A21 1.65794 0.00116 0.00000 0.05595 0.05609 1.71403 A22 1.64208 0.00088 0.00000 0.02531 0.02610 1.66818 A23 2.09686 0.00022 0.00000 -0.00779 -0.01080 2.08605 A24 2.10041 -0.00056 0.00000 -0.01101 -0.01369 2.08672 A25 2.03497 -0.00072 0.00000 -0.02216 -0.02474 2.01023 A26 1.29884 -0.00101 0.00000 -0.04832 -0.04839 1.25045 A27 1.69988 0.00150 0.00000 0.04658 0.04620 1.74608 A28 1.64992 0.00066 0.00000 0.02062 0.02131 1.67123 A29 1.66999 0.00103 0.00000 0.04883 0.04864 1.71863 A30 1.49061 0.00180 0.00000 0.04729 0.04798 1.53859 A31 2.11393 0.00061 0.00000 0.01862 0.01799 2.13192 A32 2.09597 -0.00059 0.00000 -0.01080 -0.01328 2.08269 A33 2.09801 0.00038 0.00000 -0.00692 -0.00975 2.08826 A34 2.03471 -0.00092 0.00000 -0.02318 -0.02538 2.00933 D1 -0.19126 -0.00207 0.00000 -0.07723 -0.07695 -0.26820 D2 -2.98196 0.00193 0.00000 0.07331 0.07296 -2.90900 D3 1.64728 -0.00016 0.00000 -0.02703 -0.02682 1.62046 D4 -3.10642 -0.00011 0.00000 -0.00358 -0.00353 -3.10995 D5 0.38606 0.00389 0.00000 0.14696 0.14638 0.53244 D6 -1.26789 0.00180 0.00000 0.04662 0.04659 -1.22129 D7 2.95264 -0.00147 0.00000 -0.05330 -0.05301 2.89963 D8 0.21131 0.00147 0.00000 0.05635 0.05631 0.26761 D9 -1.66136 0.00050 0.00000 0.03171 0.03151 -1.62985 D10 -0.41539 -0.00343 0.00000 -0.12701 -0.12650 -0.54189 D11 3.12646 -0.00049 0.00000 -0.01736 -0.01718 3.10928 D12 1.25379 -0.00146 0.00000 -0.04201 -0.04198 1.21181 D13 -2.13325 -0.00170 0.00000 -0.06968 -0.06917 -2.20242 D14 1.34335 0.00194 0.00000 0.07263 0.07145 1.41480 D15 0.99877 -0.00109 0.00000 -0.01539 -0.01593 0.98283 D16 -1.11590 -0.00088 0.00000 -0.01644 -0.01637 -1.13226 D17 3.11966 -0.00019 0.00000 -0.00294 -0.00237 3.11730 D18 -3.14009 -0.00045 0.00000 -0.00802 -0.00922 3.13387 D19 1.02843 -0.00024 0.00000 -0.00907 -0.00966 1.01877 D20 -1.01920 0.00045 0.00000 0.00443 0.00435 -1.01485 D21 -2.12773 -0.00053 0.00000 -0.01694 -0.01689 -2.14463 D22 2.14247 0.00179 0.00000 0.06109 0.06064 2.20312 D23 -1.38251 -0.00083 0.00000 -0.04161 -0.04087 -1.42338 D24 0.37668 -0.00007 0.00000 -0.00486 -0.00471 0.37197 D25 -0.96482 0.00072 0.00000 0.00534 0.00597 -0.95885 D26 -3.08369 0.00005 0.00000 -0.00610 -0.00642 -3.09011 D27 1.15434 0.00051 0.00000 0.00590 0.00569 1.16003 D28 1.14809 0.00060 0.00000 0.00301 0.00411 1.15219 D29 -0.97078 -0.00008 0.00000 -0.00843 -0.00829 -0.97907 D30 -3.01594 0.00039 0.00000 0.00357 0.00382 -3.01212 D31 -3.11114 0.00014 0.00000 -0.00024 0.00067 -3.11047 D32 1.05317 -0.00054 0.00000 -0.01167 -0.01172 1.04145 D33 -0.99198 -0.00007 0.00000 0.00033 0.00039 -0.99160 D34 -0.86475 0.00078 0.00000 0.03329 0.03297 -0.83178 D35 -1.57426 -0.00012 0.00000 -0.01034 -0.01019 -1.58446 D36 0.17992 0.00197 0.00000 0.07805 0.07774 0.25766 D37 2.97264 -0.00169 0.00000 -0.06182 -0.06146 2.91117 D38 1.33081 -0.00266 0.00000 -0.08058 -0.08026 1.25055 D39 3.08499 -0.00057 0.00000 0.00781 0.00768 3.09267 D40 -0.40547 -0.00423 0.00000 -0.13206 -0.13153 -0.53700 D41 1.56094 0.00012 0.00000 0.01130 0.01116 1.57210 D42 1.14349 -0.00003 0.00000 0.01210 0.01236 1.15584 D43 -2.98332 0.00168 0.00000 0.06153 0.06105 -2.92227 D44 -0.20217 -0.00212 0.00000 -0.07357 -0.07298 -0.27514 D45 -1.34435 0.00269 0.00000 0.08170 0.08146 -1.26289 D46 -1.76180 0.00254 0.00000 0.08249 0.08266 -1.67914 D47 0.39458 0.00425 0.00000 0.13192 0.13135 0.52593 D48 -3.10745 0.00045 0.00000 -0.00317 -0.00268 -3.11013 D49 0.38531 -0.00003 0.00000 -0.00192 -0.00206 0.38326 D50 -1.39768 -0.00205 0.00000 -0.08061 -0.08015 -1.47783 D51 2.08013 0.00145 0.00000 0.05215 0.05120 2.13133 Item Value Threshold Converged? Maximum Force 0.004246 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.106376 0.001800 NO RMS Displacement 0.022030 0.001200 NO Predicted change in Energy=-4.901412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711547 -0.384592 -0.040037 2 1 0 1.692684 -0.727642 -0.067925 3 6 0 3.302522 0.019208 -1.224817 4 1 0 2.849497 -0.239523 -2.164127 5 1 0 4.364651 0.158573 -1.265124 6 6 0 3.254877 -0.032612 1.183881 7 1 0 4.315576 0.095167 1.273011 8 1 0 2.762280 -0.332268 2.090998 9 6 0 3.478781 2.386686 0.030556 10 1 0 4.513065 2.680927 0.046677 11 6 0 2.880722 2.008706 1.219201 12 1 0 3.363658 2.236918 2.150309 13 1 0 1.813166 1.918208 1.269051 14 6 0 2.905186 2.053502 -1.183420 15 1 0 1.839114 1.956274 -1.251780 16 1 0 3.397311 2.329381 -2.096891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075427 0.000000 3 C 1.384201 2.118435 0.000000 4 H 2.133503 2.443469 1.074466 0.000000 5 H 2.128056 3.059097 1.071991 1.806206 0.000000 6 C 1.384584 2.119088 2.409727 3.378802 2.695510 7 H 2.127715 3.058543 2.696515 3.751709 2.539400 8 H 2.132280 2.441578 3.377873 4.257029 3.751275 9 C 2.876389 3.591501 2.685513 3.479886 2.725443 10 H 3.556739 4.425610 3.188551 4.022952 2.846948 11 C 2.709644 3.248958 3.179503 4.062317 3.434662 12 H 3.477812 4.062183 4.038991 5.001148 4.121490 13 H 2.797085 2.966909 3.470412 4.185272 4.003553 14 C 2.699837 3.232531 2.073147 2.494564 2.393213 15 H 2.776529 2.937068 2.427862 2.583559 3.100040 16 H 3.473697 4.045721 2.471113 2.627526 2.517934 6 7 8 9 10 6 C 0.000000 7 H 1.072079 0.000000 8 H 1.074852 1.806801 0.000000 9 C 2.689478 2.737696 3.485900 0.000000 10 H 3.199931 2.868632 4.040277 1.075444 0.000000 11 C 2.075624 2.392349 2.500843 1.383264 2.119254 12 H 2.469125 2.502578 2.639297 2.128153 2.437939 13 H 2.427238 3.096054 2.577025 2.127819 3.060292 14 C 3.174629 3.443593 4.053903 1.383388 2.119452 15 H 3.448550 3.996393 4.154976 2.125594 3.059595 16 H 4.045091 4.146223 5.002605 2.129778 2.442002 11 12 13 14 15 11 C 0.000000 12 H 1.073438 0.000000 13 H 1.072544 1.811688 0.000000 14 C 2.403163 3.370102 2.688016 0.000000 15 H 2.682060 3.738610 2.521253 1.072677 0.000000 16 H 3.371374 4.248339 3.742746 1.073651 1.811464 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 1.415472 0.015377 0.283784 2 1 0 1.826544 0.015278 1.277546 3 6 0 1.014630 -1.191615 -0.262574 4 1 0 1.335591 -2.114327 0.184712 5 1 0 0.806152 -1.253456 -1.312278 6 6 0 0.985585 1.217909 -0.251179 7 1 0 0.784248 1.285829 -1.301990 8 1 0 1.285682 2.142347 0.207802 9 6 0 -1.401620 -0.020041 -0.296174 10 1 0 -1.764640 -0.030294 -1.308444 11 6 0 -1.026186 1.190051 0.258935 12 1 0 -1.318426 2.105125 -0.220132 13 1 0 -0.866407 1.259861 1.317211 14 6 0 -0.988801 -1.212795 0.270112 15 1 0 -0.818293 -1.260909 1.328057 16 1 0 -1.264936 -2.142770 -0.189912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970230 3.9538436 2.4506725 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 231.1967975730 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000176 -0.003142 -0.015270 Ang= 1.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. 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) = -231.618288726 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.001146381 -0.004520762 0.000514765 2 1 -0.000296724 0.000372889 0.000009904 3 6 -0.001859318 0.006918755 -0.000210036 4 1 -0.000026054 -0.000947745 -0.000240475 5 1 0.001243714 -0.003048871 -0.000343792 6 6 -0.001644181 0.005508911 -0.000060076 7 1 0.001127154 -0.002855065 0.000304222 8 1 0.000154872 -0.000496066 0.000142581 9 6 -0.003265338 0.006148598 0.000350958 10 1 0.000106120 -0.000091438 -0.000023453 11 6 0.003173605 -0.007198287 0.000236045 12 1 -0.001049107 0.002139322 0.001340063 13 1 -0.000503340 0.001459027 0.000580776 14 6 0.002965453 -0.006713049 -0.000749495 15 1 -0.000479220 0.001550929 -0.000802974 16 1 -0.000794016 0.001772850 -0.001049012 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198287 RMS 0.002548333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842523 RMS 0.000653767 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 --- -0.05195 0.00755 0.01068 0.01304 0.01425 Eigenvalues --- 0.01487 0.01602 0.01665 0.02162 0.02618 Eigenvalues --- 0.02834 0.02960 0.03294 0.03608 0.04013 Eigenvalues --- 0.05218 0.05785 0.05899 0.06056 0.06558 Eigenvalues --- 0.07096 0.07563 0.08934 0.09349 0.13892 Eigenvalues --- 0.13972 0.14241 0.15502 0.31259 0.34778 Eigenvalues --- 0.35384 0.36517 0.37628 0.38918 0.38963 Eigenvalues --- 0.39017 0.39825 0.39945 0.40399 0.42442 Eigenvalues --- 0.48599 0.53763 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D22 D13 1 -0.47649 0.45815 0.16966 0.16898 0.16810 D36 A9 D44 D48 R7 1 0.16041 0.14743 0.14571 0.14483 0.13843 RFO step: Lambda0=4.516240129D-06 Lambda=-1.93636340D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01781074 RMS(Int)= 0.00070765 Iteration 2 RMS(Cart)= 0.00052701 RMS(Int)= 0.00044249 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00044249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00016 0.00000 0.00072 0.00072 2.03298 R2 2.61576 0.00180 0.00000 0.00791 0.00798 2.62374 R3 2.61648 0.00116 0.00000 0.00690 0.00693 2.62342 R4 2.03045 0.00045 0.00000 0.00254 0.00254 2.03298 R5 2.02577 0.00047 0.00000 0.00414 0.00435 2.03012 R6 3.91768 -0.00184 0.00000 -0.09432 -0.09419 3.82349 R7 4.52252 0.00019 0.00000 0.00225 0.00193 4.52445 R8 4.75821 0.00116 0.00000 0.06248 0.06257 4.82078 R9 2.02594 0.00047 0.00000 0.00381 0.00392 2.02986 R10 2.03118 0.00019 0.00000 0.00179 0.00179 2.03296 R11 3.92236 -0.00142 0.00000 -0.09703 -0.09690 3.82546 R12 4.72919 0.00121 0.00000 0.07947 0.07938 4.80857 R13 2.03230 0.00008 0.00000 0.00049 0.00049 2.03278 R14 2.61399 0.00150 0.00000 0.00982 0.00974 2.62373 R15 2.61422 0.00173 0.00000 0.00936 0.00932 2.62355 R16 2.02850 0.00070 0.00000 0.00371 0.00364 2.03215 R17 2.02681 0.00040 0.00000 0.00247 0.00247 2.02928 R18 2.02707 0.00039 0.00000 0.00235 0.00235 2.02942 R19 2.02891 0.00065 0.00000 0.00382 0.00377 2.03268 A1 2.06616 -0.00015 0.00000 -0.00256 -0.00277 2.06338 A2 2.06666 -0.00016 0.00000 -0.00295 -0.00318 2.06347 A3 2.11170 0.00016 0.00000 -0.00773 -0.00844 2.10326 A4 2.09209 -0.00007 0.00000 -0.01207 -0.01263 2.07946 A5 2.08647 -0.00004 0.00000 -0.01189 -0.01314 2.07334 A6 1.75924 0.00025 0.00000 0.01585 0.01598 1.77522 A7 2.00004 -0.00052 0.00000 -0.01133 -0.01266 1.98739 A8 1.74460 0.00014 0.00000 0.01031 0.01044 1.75505 A9 1.31177 -0.00073 0.00000 -0.03969 -0.03983 1.27194 A10 2.08523 -0.00006 0.00000 -0.00949 -0.01069 2.07453 A11 2.08898 -0.00001 0.00000 -0.00950 -0.00986 2.07911 A12 1.76636 0.00002 0.00000 0.01099 0.01109 1.77745 A13 2.00038 -0.00035 0.00000 -0.01283 -0.01371 1.98667 A14 1.63055 0.00074 0.00000 0.04858 0.04876 1.67931 A15 1.74894 0.00011 0.00000 0.00648 0.00662 1.75557 A16 1.32308 -0.00067 0.00000 -0.04479 -0.04479 1.27829 A17 2.06882 -0.00029 0.00000 -0.00381 -0.00390 2.06491 A18 2.06896 -0.00031 0.00000 -0.00400 -0.00404 2.06492 A19 2.10481 0.00036 0.00000 -0.00433 -0.00516 2.09965 A20 1.74790 0.00047 0.00000 0.02992 0.02978 1.77768 A21 1.71403 0.00044 0.00000 0.04098 0.04110 1.75513 A22 1.66818 0.00021 0.00000 0.01340 0.01388 1.68206 A23 2.08605 0.00024 0.00000 -0.00823 -0.00992 2.07613 A24 2.08672 -0.00034 0.00000 -0.01105 -0.01227 2.07445 A25 2.01023 -0.00044 0.00000 -0.02064 -0.02177 1.98846 A26 1.25045 -0.00045 0.00000 -0.03575 -0.03588 1.21457 A27 1.74608 0.00039 0.00000 0.03071 0.03046 1.77654 A28 1.67123 0.00025 0.00000 0.01018 0.01051 1.68174 A29 1.71863 0.00058 0.00000 0.03640 0.03639 1.75503 A30 1.53859 0.00066 0.00000 0.03604 0.03632 1.57492 A31 2.13192 0.00028 0.00000 0.00830 0.00798 2.13990 A32 2.08269 -0.00032 0.00000 -0.00772 -0.00871 2.07398 A33 2.08826 0.00030 0.00000 -0.00885 -0.01016 2.07810 A34 2.00933 -0.00056 0.00000 -0.02060 -0.02154 1.98779 D1 -0.26820 -0.00075 0.00000 -0.04547 -0.04530 -0.31351 D2 -2.90900 0.00079 0.00000 0.03642 0.03633 -2.87267 D3 1.62046 -0.00044 0.00000 -0.02705 -0.02704 1.59342 D4 -3.10995 -0.00015 0.00000 0.00499 0.00505 -3.10491 D5 0.53244 0.00139 0.00000 0.08689 0.08668 0.61912 D6 -1.22129 0.00017 0.00000 0.02341 0.02331 -1.19798 D7 2.89963 -0.00051 0.00000 -0.02901 -0.02890 2.87073 D8 0.26761 0.00051 0.00000 0.04399 0.04393 0.31155 D9 -1.62985 0.00037 0.00000 0.03255 0.03251 -1.59734 D10 -0.54189 -0.00111 0.00000 -0.07942 -0.07919 -0.62108 D11 3.10928 -0.00009 0.00000 -0.00642 -0.00635 3.10293 D12 1.21181 -0.00023 0.00000 -0.01786 -0.01777 1.19404 D13 -2.20242 -0.00085 0.00000 -0.04047 -0.04034 -2.24276 D14 1.41480 0.00050 0.00000 0.03749 0.03716 1.45195 D15 0.98283 -0.00061 0.00000 -0.01587 -0.01617 0.96666 D16 -1.13226 -0.00042 0.00000 -0.01749 -0.01744 -1.14970 D17 3.11730 -0.00001 0.00000 -0.00532 -0.00498 3.11232 D18 3.13387 -0.00054 0.00000 -0.01996 -0.02053 3.11333 D19 1.01877 -0.00036 0.00000 -0.02157 -0.02180 0.99697 D20 -1.01485 0.00006 0.00000 -0.00940 -0.00934 -1.02419 D21 -2.14463 -0.00045 0.00000 -0.02184 -0.02184 -2.16647 D22 2.20312 0.00055 0.00000 0.03783 0.03781 2.24093 D23 -1.42338 -0.00033 0.00000 -0.03075 -0.03032 -1.45369 D24 0.37197 0.00009 0.00000 -0.00218 -0.00205 0.36993 D25 -0.95885 0.00033 0.00000 0.00104 0.00137 -0.95748 D26 -3.09011 -0.00019 0.00000 -0.01111 -0.01134 -3.10145 D27 1.16003 0.00013 0.00000 -0.00015 -0.00025 1.15978 D28 1.15219 0.00047 0.00000 0.00624 0.00675 1.15894 D29 -0.97907 -0.00006 0.00000 -0.00591 -0.00596 -0.98503 D30 -3.01212 0.00027 0.00000 0.00505 0.00513 -3.00699 D31 -3.11047 0.00030 0.00000 0.00517 0.00571 -3.10476 D32 1.04145 -0.00023 0.00000 -0.00698 -0.00700 1.03445 D33 -0.99160 0.00010 0.00000 0.00398 0.00409 -0.98751 D34 -0.83178 0.00040 0.00000 0.02546 0.02520 -0.80658 D35 -1.58446 -0.00011 0.00000 -0.00885 -0.00876 -1.59322 D36 0.25766 0.00080 0.00000 0.05656 0.05638 0.31404 D37 2.91117 -0.00054 0.00000 -0.03995 -0.03973 2.87144 D38 1.25055 -0.00103 0.00000 -0.05417 -0.05403 1.19653 D39 3.09267 -0.00012 0.00000 0.01123 0.01112 3.10379 D40 -0.53700 -0.00146 0.00000 -0.08527 -0.08500 -0.62200 D41 1.57210 0.00021 0.00000 0.01665 0.01659 1.58869 D42 1.15584 -0.00001 0.00000 0.01383 0.01388 1.16973 D43 -2.92227 0.00065 0.00000 0.04525 0.04503 -2.87724 D44 -0.27514 -0.00083 0.00000 -0.04374 -0.04337 -0.31852 D45 -1.26289 0.00113 0.00000 0.06194 0.06184 -1.20105 D46 -1.67914 0.00091 0.00000 0.05912 0.05913 -1.62001 D47 0.52593 0.00157 0.00000 0.09054 0.09027 0.61620 D48 -3.11013 0.00009 0.00000 0.00155 0.00187 -3.10826 D49 0.38326 0.00005 0.00000 -0.00081 -0.00089 0.38236 D50 -1.47783 -0.00086 0.00000 -0.05985 -0.05959 -1.53742 D51 2.13133 0.00040 0.00000 0.03019 0.02964 2.16097 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.066970 0.001800 NO RMS Displacement 0.017765 0.001200 NO Predicted change in Energy=-1.079124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713272 -0.381426 -0.038228 2 1 0 1.687008 -0.703264 -0.062041 3 6 0 3.296954 0.039989 -1.225431 4 1 0 2.837524 -0.230170 -2.159937 5 1 0 4.366875 0.123134 -1.275036 6 6 0 3.257592 -0.012695 1.184473 7 1 0 4.325096 0.065998 1.274211 8 1 0 2.766875 -0.321673 2.090603 9 6 0 3.469213 2.397340 0.032396 10 1 0 4.496470 2.715918 0.052070 11 6 0 2.887243 1.977152 1.220866 12 1 0 3.352183 2.247176 2.152172 13 1 0 1.817639 1.898400 1.274726 14 6 0 2.917908 2.027094 -1.186792 15 1 0 1.850215 1.946091 -1.269099 16 1 0 3.402570 2.337850 -2.095390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075808 0.000000 3 C 1.388426 2.120808 0.000000 4 H 2.130720 2.438990 1.075808 0.000000 5 H 2.125719 3.055483 1.074293 1.801885 0.000000 6 C 1.388252 2.120711 2.410801 3.377696 2.701507 7 H 2.126185 3.055624 2.702955 3.754193 2.550230 8 H 2.130344 2.438360 3.377553 4.252112 3.753049 9 C 2.880621 3.577557 2.677481 3.479822 2.772577 10 H 3.575121 4.426838 3.198663 4.040360 2.915567 11 C 2.679268 3.204847 3.147195 4.037892 3.443286 12 H 3.480748 4.047300 4.035211 4.999640 4.157752 13 H 2.779139 2.927912 3.448601 4.167480 4.018888 14 C 2.676200 3.199224 2.023304 2.459413 2.394234 15 H 2.770785 2.915940 2.393363 2.550389 3.107537 16 H 3.478723 4.040549 2.459299 2.630241 2.551045 6 7 8 9 10 6 C 0.000000 7 H 1.074156 0.000000 8 H 1.075798 1.801343 0.000000 9 C 2.679614 2.776652 3.481742 0.000000 10 H 3.203511 2.923196 4.046489 1.075702 0.000000 11 C 2.024346 2.392233 2.460798 1.388419 2.121667 12 H 2.460163 2.544584 2.635405 2.128308 2.437117 13 H 2.394555 3.105646 2.548613 2.126035 3.056037 14 C 3.146271 3.447117 4.034952 1.388322 2.121583 15 H 3.440576 4.015994 4.155793 2.125716 3.056270 16 H 4.037770 4.167323 4.999971 2.129660 2.439495 11 12 13 14 15 11 C 0.000000 12 H 1.075366 0.000000 13 H 1.073851 1.801772 0.000000 14 C 2.408371 3.374272 2.699301 0.000000 15 H 2.697465 3.748553 2.544481 1.073920 0.000000 16 H 3.375384 4.248828 3.750041 1.075647 1.801676 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 1.412952 0.005014 0.278038 2 1 0 1.806905 0.004643 1.279119 3 6 0 0.983150 -1.201105 -0.258875 4 1 0 1.309815 -2.121481 0.192302 5 1 0 0.826082 -1.268649 -1.319475 6 6 0 0.974337 1.209676 -0.254549 7 1 0 0.818172 1.281565 -1.314858 8 1 0 1.292943 2.130588 0.201252 9 6 0 -1.413112 -0.006786 -0.279814 10 1 0 -1.803775 -0.010484 -1.282064 11 6 0 -0.984689 1.200542 0.255462 12 1 0 -1.311523 2.117641 -0.201179 13 1 0 -0.832138 1.272222 1.316002 14 6 0 -0.972588 -1.207795 0.259587 15 1 0 -0.814305 -1.272193 1.319825 16 1 0 -1.292474 -2.131130 -0.190016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984428 4.0260946 2.4717157 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 231.7825191741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000136 -0.002323 0.004282 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619310781 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.000587716 -0.000575210 0.000048656 2 1 -0.000072390 0.000085069 0.000001346 3 6 0.000471341 0.000619077 -0.000357071 4 1 -0.000098260 -0.000075332 -0.000009702 5 1 -0.000053436 -0.000023915 -0.000192578 6 6 0.000509467 0.000480927 0.000498030 7 1 0.000058546 -0.000101162 0.000053528 8 1 -0.000129938 -0.000041024 0.000020834 9 6 -0.000300557 -0.000046306 0.000146211 10 1 0.000025094 0.000036637 -0.000010333 11 6 0.000266616 -0.000072470 0.000377005 12 1 0.000010097 -0.000041974 0.000543206 13 1 -0.000217673 -0.000027101 0.000124916 14 6 0.000236550 -0.000334021 -0.000830691 15 1 -0.000189257 0.000152816 -0.000154648 16 1 0.000071516 -0.000036012 -0.000258709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830691 RMS 0.000287353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882117 RMS 0.000198408 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 --- -0.05162 0.00751 0.01070 0.01311 0.01435 Eigenvalues --- 0.01525 0.01608 0.01715 0.02150 0.02586 Eigenvalues --- 0.02820 0.02942 0.03270 0.03581 0.03986 Eigenvalues --- 0.05160 0.05719 0.05829 0.05972 0.06443 Eigenvalues --- 0.07013 0.07466 0.08875 0.09216 0.13654 Eigenvalues --- 0.13782 0.14005 0.15330 0.31154 0.34735 Eigenvalues --- 0.35206 0.36376 0.37481 0.38889 0.38961 Eigenvalues --- 0.39014 0.39823 0.39941 0.40397 0.42351 Eigenvalues --- 0.48571 0.53822 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D13 D22 1 0.47793 -0.46062 -0.16695 -0.16612 -0.16575 D36 A9 D44 D48 R7 1 -0.15678 -0.14785 -0.14289 -0.14216 -0.14108 RFO step: Lambda0=9.999232328D-08 Lambda=-2.27796530D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280745 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00004 0.00000 0.00004 0.00004 2.03302 R2 2.62374 0.00086 0.00000 0.00178 0.00178 2.62552 R3 2.62342 0.00080 0.00000 0.00207 0.00207 2.62548 R4 2.03298 0.00007 0.00000 0.00030 0.00030 2.03328 R5 2.03012 -0.00004 0.00000 0.00001 0.00001 2.03013 R6 3.82349 -0.00016 0.00000 -0.00546 -0.00546 3.81803 R7 4.52445 -0.00003 0.00000 -0.00211 -0.00211 4.52233 R8 4.82078 -0.00002 0.00000 -0.00531 -0.00531 4.81547 R9 2.02986 0.00002 0.00000 0.00036 0.00036 2.03022 R10 2.03296 0.00009 0.00000 0.00032 0.00032 2.03328 R11 3.82546 -0.00014 0.00000 -0.00619 -0.00618 3.81928 R12 4.80857 0.00007 0.00000 0.00479 0.00479 4.81336 R13 2.03278 0.00003 0.00000 0.00032 0.00032 2.03310 R14 2.62373 0.00073 0.00000 0.00131 0.00130 2.62504 R15 2.62355 0.00088 0.00000 0.00144 0.00145 2.62499 R16 2.03215 0.00039 0.00000 0.00113 0.00113 2.03328 R17 2.02928 0.00023 0.00000 0.00080 0.00080 2.03008 R18 2.02942 0.00019 0.00000 0.00061 0.00061 2.03003 R19 2.03268 0.00021 0.00000 0.00074 0.00074 2.03342 A1 2.06338 0.00001 0.00000 -0.00067 -0.00067 2.06271 A2 2.06347 0.00001 0.00000 -0.00065 -0.00066 2.06282 A3 2.10326 -0.00001 0.00000 -0.00030 -0.00030 2.10296 A4 2.07946 0.00000 0.00000 -0.00260 -0.00261 2.07686 A5 2.07334 0.00009 0.00000 0.00066 0.00066 2.07400 A6 1.77522 0.00007 0.00000 0.00220 0.00220 1.77742 A7 1.98739 -0.00013 0.00000 -0.00061 -0.00061 1.98677 A8 1.75505 -0.00006 0.00000 0.00081 0.00081 1.75586 A9 1.27194 0.00002 0.00000 0.00083 0.00083 1.27277 A10 2.07453 0.00000 0.00000 -0.00075 -0.00076 2.07377 A11 2.07911 -0.00002 0.00000 -0.00203 -0.00203 2.07708 A12 1.77745 -0.00001 0.00000 0.00077 0.00077 1.77821 A13 1.98667 0.00000 0.00000 0.00007 0.00007 1.98674 A14 1.67931 0.00008 0.00000 0.00448 0.00448 1.68379 A15 1.75557 -0.00003 0.00000 -0.00020 -0.00020 1.75537 A16 1.27829 -0.00003 0.00000 -0.00433 -0.00432 1.27396 A17 2.06491 -0.00023 0.00000 -0.00203 -0.00203 2.06288 A18 2.06492 -0.00023 0.00000 -0.00205 -0.00204 2.06288 A19 2.09965 0.00046 0.00000 0.00399 0.00398 2.10364 A20 1.77768 -0.00014 0.00000 -0.00113 -0.00113 1.77655 A21 1.75513 -0.00006 0.00000 0.00038 0.00038 1.75551 A22 1.68206 0.00004 0.00000 0.00116 0.00117 1.68323 A23 2.07613 0.00025 0.00000 0.00199 0.00199 2.07812 A24 2.07445 -0.00006 0.00000 0.00042 0.00042 2.07487 A25 1.98846 -0.00011 0.00000 -0.00268 -0.00269 1.98577 A26 1.21457 -0.00004 0.00000 -0.00105 -0.00105 1.21352 A27 1.77654 -0.00020 0.00000 -0.00015 -0.00016 1.77638 A28 1.68174 0.00011 0.00000 0.00188 0.00188 1.68362 A29 1.75503 0.00002 0.00000 0.00082 0.00082 1.75585 A30 1.57492 -0.00003 0.00000 0.00262 0.00262 1.57754 A31 2.13990 0.00008 0.00000 0.00148 0.00147 2.14137 A32 2.07398 -0.00010 0.00000 0.00052 0.00052 2.07450 A33 2.07810 0.00026 0.00000 -0.00019 -0.00019 2.07791 A34 1.98779 -0.00013 0.00000 -0.00174 -0.00174 1.98605 D1 -0.31351 -0.00007 0.00000 -0.00393 -0.00392 -0.31743 D2 -2.87267 0.00007 0.00000 0.00097 0.00097 -2.87169 D3 1.59342 -0.00009 0.00000 -0.00256 -0.00256 1.59085 D4 -3.10491 -0.00010 0.00000 0.00134 0.00135 -3.10356 D5 0.61912 0.00004 0.00000 0.00624 0.00624 0.62536 D6 -1.19798 -0.00012 0.00000 0.00270 0.00270 -1.19528 D7 2.87073 -0.00001 0.00000 -0.00044 -0.00044 2.87029 D8 0.31155 0.00003 0.00000 0.00454 0.00454 0.31609 D9 -1.59734 0.00008 0.00000 0.00512 0.00513 -1.59221 D10 -0.62108 0.00002 0.00000 -0.00571 -0.00570 -0.62678 D11 3.10293 0.00006 0.00000 -0.00072 -0.00072 3.10221 D12 1.19404 0.00011 0.00000 -0.00014 -0.00014 1.19390 D13 -2.24276 -0.00015 0.00000 -0.00240 -0.00239 -2.24515 D14 1.45195 -0.00006 0.00000 0.00292 0.00293 1.45489 D15 0.96666 -0.00024 0.00000 -0.00532 -0.00532 0.96135 D16 -1.14970 -0.00012 0.00000 -0.00642 -0.00641 -1.15611 D17 3.11232 -0.00002 0.00000 -0.00528 -0.00527 3.10705 D18 3.11333 -0.00024 0.00000 -0.00706 -0.00705 3.10628 D19 0.99697 -0.00012 0.00000 -0.00815 -0.00815 0.98882 D20 -1.02419 -0.00002 0.00000 -0.00701 -0.00701 -1.03120 D21 -2.16647 -0.00015 0.00000 -0.00673 -0.00674 -2.17320 D22 2.24093 0.00013 0.00000 0.00417 0.00417 2.24510 D23 -1.45369 0.00008 0.00000 -0.00122 -0.00122 -1.45491 D24 0.36993 0.00009 0.00000 0.00074 0.00075 0.37068 D25 -0.95748 0.00014 0.00000 -0.00061 -0.00061 -0.95809 D26 -3.10145 -0.00006 0.00000 -0.00250 -0.00250 -3.10395 D27 1.15978 0.00005 0.00000 -0.00009 -0.00009 1.15968 D28 1.15894 0.00017 0.00000 0.00019 0.00019 1.15913 D29 -0.98503 -0.00003 0.00000 -0.00170 -0.00170 -0.98673 D30 -3.00699 0.00008 0.00000 0.00071 0.00071 -3.00628 D31 -3.10476 0.00018 0.00000 0.00139 0.00139 -3.10337 D32 1.03445 -0.00002 0.00000 -0.00050 -0.00050 1.03395 D33 -0.98751 0.00009 0.00000 0.00191 0.00191 -0.98560 D34 -0.80658 0.00000 0.00000 0.00037 0.00037 -0.80621 D35 -1.59322 0.00000 0.00000 0.00025 0.00025 -1.59297 D36 0.31404 -0.00006 0.00000 0.00079 0.00079 0.31484 D37 2.87144 0.00006 0.00000 -0.00059 -0.00059 2.87085 D38 1.19653 -0.00002 0.00000 -0.00048 -0.00047 1.19605 D39 3.10379 -0.00008 0.00000 0.00007 0.00007 3.10386 D40 -0.62200 0.00004 0.00000 -0.00132 -0.00132 -0.62332 D41 1.58869 0.00006 0.00000 0.00256 0.00256 1.59125 D42 1.16973 -0.00001 0.00000 0.00102 0.00102 1.17075 D43 -2.87724 0.00003 0.00000 0.00490 0.00490 -2.87234 D44 -0.31852 0.00006 0.00000 0.00175 0.00175 -0.31677 D45 -1.20105 0.00008 0.00000 0.00329 0.00329 -1.19777 D46 -1.62001 0.00001 0.00000 0.00174 0.00174 -1.61827 D47 0.61620 0.00005 0.00000 0.00562 0.00562 0.62183 D48 -3.10826 0.00008 0.00000 0.00247 0.00247 -3.10579 D49 0.38236 0.00001 0.00000 0.00008 0.00008 0.38244 D50 -1.53742 0.00012 0.00000 0.00040 0.00040 -1.53701 D51 2.16097 0.00000 0.00000 0.00082 0.00082 2.16179 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.013843 0.001800 NO RMS Displacement 0.002807 0.001200 NO Predicted change in Energy=-1.135216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714242 -0.381248 -0.037397 2 1 0 1.687211 -0.700802 -0.059775 3 6 0 3.295996 0.041533 -1.226162 4 1 0 2.833441 -0.230375 -2.158798 5 1 0 4.365958 0.121923 -1.279442 6 6 0 3.259715 -0.010323 1.185369 7 1 0 4.327670 0.065663 1.274329 8 1 0 2.768980 -0.320575 2.091252 9 6 0 3.466951 2.395949 0.032798 10 1 0 4.494077 2.715438 0.053677 11 6 0 2.886074 1.975565 1.222539 12 1 0 3.349681 2.246456 2.154949 13 1 0 1.816189 1.895902 1.277852 14 6 0 2.919370 2.026186 -1.189083 15 1 0 1.851518 1.948294 -1.276424 16 1 0 3.407563 2.337329 -2.096121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.389368 2.121251 0.000000 4 H 2.130096 2.437425 1.075965 0.000000 5 H 2.126975 3.056166 1.074300 1.801663 0.000000 6 C 1.389346 2.121300 2.412362 3.378400 2.704914 7 H 2.126853 3.056031 2.705067 3.755891 2.554678 8 H 2.130217 2.437563 3.378476 4.251495 3.756025 9 C 2.878249 3.572941 2.675347 3.478793 2.775136 10 H 3.572894 4.422902 3.197367 4.041110 2.918894 11 C 2.677972 3.200710 3.147166 4.037621 3.447601 12 H 3.480659 4.044148 4.036890 5.000960 4.164312 13 H 2.778811 2.923825 3.449435 4.167303 4.023441 14 C 2.676601 3.198439 2.020413 2.457600 2.393115 15 H 2.776012 2.919750 2.392651 2.547421 3.107740 16 H 3.479899 4.041850 2.457632 2.631852 2.548236 6 7 8 9 10 6 C 0.000000 7 H 1.074345 0.000000 8 H 1.075965 1.801682 0.000000 9 C 2.676100 2.777133 3.479066 0.000000 10 H 3.199086 2.922156 4.042902 1.075871 0.000000 11 C 2.021074 2.393451 2.457770 1.389109 2.121161 12 H 2.457891 2.547118 2.632664 2.130639 2.438223 13 H 2.392909 3.107624 2.546017 2.127257 3.056359 14 C 3.146621 3.448965 4.036149 1.389087 2.121137 15 H 3.446683 4.022682 4.163021 2.126989 3.056272 16 H 4.037512 4.167373 5.000633 2.130554 2.438260 11 12 13 14 15 11 C 0.000000 12 H 1.075965 0.000000 13 H 1.074272 1.801051 0.000000 14 C 2.412383 3.378792 2.705504 0.000000 15 H 2.704786 3.756024 2.555058 1.074246 0.000000 16 H 3.378806 4.252435 3.756464 1.076039 1.801257 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 1.412563 0.003138 0.277874 2 1 0 1.803701 0.003391 1.280081 3 6 0 0.979660 -1.203731 -0.257294 4 1 0 1.306304 -2.122768 0.196990 5 1 0 0.825894 -1.274547 -1.318172 6 6 0 0.974184 1.208624 -0.255897 7 1 0 0.821428 1.280126 -1.316920 8 1 0 1.295503 2.128712 0.200055 9 6 0 -1.411405 -0.003798 -0.278427 10 1 0 -1.802448 -0.005549 -1.280715 11 6 0 -0.980978 1.203977 0.256022 12 1 0 -1.306676 2.122797 -0.199381 13 1 0 -0.827992 1.276807 1.316848 14 6 0 -0.974059 -1.208396 0.257516 15 1 0 -0.819449 -1.278236 1.318281 16 1 0 -1.296060 -2.129623 -0.195823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903541 4.0339759 2.4718733 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 231.7604901971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000080 0.000887 Ang= -0.10 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) = -231.619321112 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000099567 0.000140744 0.000122358 2 1 -0.000015866 -0.000030311 -0.000002675 3 6 0.000014844 -0.000097002 0.000071452 4 1 0.000002871 0.000042109 -0.000037687 5 1 -0.000042786 0.000056266 -0.000072907 6 6 0.000085779 -0.000221439 -0.000143963 7 1 -0.000079309 0.000110596 0.000079719 8 1 0.000001610 0.000009043 0.000021672 9 6 0.000091143 0.000461343 0.000156563 10 1 -0.000011299 -0.000006795 -0.000001927 11 6 -0.000088210 -0.000171497 -0.000047013 12 1 0.000123575 0.000001358 -0.000056831 13 1 0.000008827 -0.000036752 -0.000062321 14 6 -0.000062246 -0.000213527 -0.000116288 15 1 -0.000011376 0.000004876 0.000004861 16 1 0.000082009 -0.000049011 0.000084988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461343 RMS 0.000108516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146479 RMS 0.000040445 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05141 0.00341 0.00982 0.01225 0.01404 Eigenvalues --- 0.01508 0.01602 0.01718 0.02406 0.02595 Eigenvalues --- 0.02838 0.02937 0.03260 0.03580 0.04150 Eigenvalues --- 0.05227 0.05717 0.05960 0.05973 0.06434 Eigenvalues --- 0.07016 0.07463 0.08876 0.09199 0.13659 Eigenvalues --- 0.13921 0.14048 0.15453 0.31160 0.34729 Eigenvalues --- 0.35199 0.36366 0.37478 0.38891 0.38960 Eigenvalues --- 0.39014 0.39823 0.39940 0.40397 0.42355 Eigenvalues --- 0.48570 0.53813 Eigenvectors required to have negative eigenvalues: R11 R6 D13 D39 D22 1 -0.47122 0.46814 0.16891 0.16613 0.16052 D36 A9 R12 R7 D44 1 0.15559 0.14729 -0.14468 0.14422 0.14131 RFO step: Lambda0=9.825074800D-08 Lambda=-6.67836158D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328395 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00002 0.00000 0.00016 0.00016 2.03318 R2 2.62552 0.00003 0.00000 -0.00005 -0.00006 2.62547 R3 2.62548 -0.00008 0.00000 0.00004 0.00004 2.62552 R4 2.03328 0.00002 0.00000 0.00022 0.00022 2.03350 R5 2.03013 0.00001 0.00000 -0.00028 -0.00028 2.02986 R6 3.81803 -0.00001 0.00000 -0.00541 -0.00542 3.81261 R7 4.52233 -0.00001 0.00000 -0.00829 -0.00829 4.51404 R8 4.81547 -0.00005 0.00000 -0.01486 -0.01486 4.80061 R9 2.03022 -0.00002 0.00000 -0.00020 -0.00021 2.03001 R10 2.03328 0.00001 0.00000 0.00020 0.00020 2.03348 R11 3.81928 0.00004 0.00000 -0.00578 -0.00577 3.81350 R12 4.81336 -0.00005 0.00000 -0.00013 -0.00013 4.81323 R13 2.03310 -0.00001 0.00000 -0.00015 -0.00015 2.03295 R14 2.62504 -0.00002 0.00000 0.00087 0.00087 2.62591 R15 2.62499 0.00012 0.00000 0.00089 0.00089 2.62588 R16 2.03328 0.00002 0.00000 0.00012 0.00012 2.03340 R17 2.03008 -0.00001 0.00000 -0.00008 -0.00008 2.03000 R18 2.03003 0.00001 0.00000 -0.00005 -0.00005 2.02998 R19 2.03342 -0.00003 0.00000 -0.00003 -0.00003 2.03339 A1 2.06271 0.00000 0.00000 -0.00023 -0.00023 2.06248 A2 2.06282 0.00000 0.00000 -0.00034 -0.00033 2.06249 A3 2.10296 0.00001 0.00000 0.00027 0.00026 2.10322 A4 2.07686 0.00001 0.00000 -0.00099 -0.00099 2.07587 A5 2.07400 0.00003 0.00000 0.00188 0.00188 2.07588 A6 1.77742 -0.00001 0.00000 0.00107 0.00107 1.77849 A7 1.98677 -0.00003 0.00000 -0.00020 -0.00020 1.98658 A8 1.75586 -0.00003 0.00000 -0.00043 -0.00043 1.75543 A9 1.27277 0.00001 0.00000 0.00402 0.00402 1.27679 A10 2.07377 0.00007 0.00000 0.00185 0.00185 2.07563 A11 2.07708 -0.00002 0.00000 -0.00060 -0.00060 2.07648 A12 1.77821 -0.00003 0.00000 -0.00148 -0.00148 1.77673 A13 1.98674 -0.00001 0.00000 -0.00096 -0.00096 1.98579 A14 1.68379 -0.00003 0.00000 0.00084 0.00084 1.68463 A15 1.75537 0.00001 0.00000 0.00020 0.00020 1.75557 A16 1.27396 0.00005 0.00000 -0.00125 -0.00125 1.27271 A17 2.06288 0.00006 0.00000 0.00044 0.00043 2.06332 A18 2.06288 0.00007 0.00000 0.00030 0.00030 2.06318 A19 2.10364 -0.00015 0.00000 -0.00233 -0.00234 2.10130 A20 1.77655 0.00008 0.00000 0.00328 0.00328 1.77982 A21 1.75551 0.00000 0.00000 0.00150 0.00150 1.75701 A22 1.68323 -0.00005 0.00000 -0.00002 -0.00002 1.68321 A23 2.07812 -0.00009 0.00000 -0.00229 -0.00229 2.07583 A24 2.07487 0.00001 0.00000 -0.00105 -0.00105 2.07382 A25 1.98577 0.00006 0.00000 0.00066 0.00066 1.98643 A26 1.21352 0.00001 0.00000 -0.00184 -0.00184 1.21168 A27 1.77638 0.00006 0.00000 0.00455 0.00455 1.78093 A28 1.68362 -0.00003 0.00000 -0.00040 -0.00040 1.68322 A29 1.75585 0.00000 0.00000 -0.00033 -0.00033 1.75552 A30 1.57754 0.00006 0.00000 0.00628 0.00628 1.58382 A31 2.14137 -0.00003 0.00000 0.00000 -0.00001 2.14136 A32 2.07450 0.00001 0.00000 0.00033 0.00032 2.07482 A33 2.07791 -0.00006 0.00000 -0.00303 -0.00303 2.07488 A34 1.98605 0.00003 0.00000 0.00053 0.00053 1.98658 D1 -0.31743 0.00003 0.00000 0.00127 0.00127 -0.31616 D2 -2.87169 0.00000 0.00000 0.00006 0.00006 -2.87163 D3 1.59085 0.00000 0.00000 0.00104 0.00104 1.59189 D4 -3.10356 0.00001 0.00000 0.00227 0.00227 -3.10129 D5 0.62536 -0.00001 0.00000 0.00107 0.00107 0.62642 D6 -1.19528 -0.00002 0.00000 0.00204 0.00204 -1.19324 D7 2.87029 0.00003 0.00000 0.00177 0.00177 2.87206 D8 0.31609 -0.00003 0.00000 0.00154 0.00154 0.31763 D9 -1.59221 -0.00001 0.00000 0.00252 0.00252 -1.58970 D10 -0.62678 0.00004 0.00000 0.00078 0.00078 -0.62600 D11 3.10221 -0.00001 0.00000 0.00055 0.00055 3.10276 D12 1.19390 0.00001 0.00000 0.00154 0.00153 1.19543 D13 -2.24515 0.00002 0.00000 0.00073 0.00074 -2.24441 D14 1.45489 -0.00002 0.00000 -0.00012 -0.00011 1.45478 D15 0.96135 0.00003 0.00000 -0.00473 -0.00474 0.95661 D16 -1.15611 0.00001 0.00000 -0.00614 -0.00614 -1.16225 D17 3.10705 -0.00002 0.00000 -0.00651 -0.00651 3.10054 D18 3.10628 0.00003 0.00000 -0.00558 -0.00558 3.10070 D19 0.98882 0.00001 0.00000 -0.00698 -0.00698 0.98184 D20 -1.03120 -0.00001 0.00000 -0.00736 -0.00736 -1.03856 D21 -2.17320 -0.00004 0.00000 -0.00728 -0.00728 -2.18048 D22 2.24510 -0.00004 0.00000 -0.00024 -0.00024 2.24486 D23 -1.45491 0.00000 0.00000 0.00003 0.00003 -1.45488 D24 0.37068 -0.00001 0.00000 0.00045 0.00044 0.37112 D25 -0.95809 -0.00008 0.00000 -0.00403 -0.00402 -0.96211 D26 -3.10395 -0.00001 0.00000 -0.00328 -0.00328 -3.10723 D27 1.15968 -0.00006 0.00000 -0.00429 -0.00429 1.15540 D28 1.15913 -0.00003 0.00000 -0.00219 -0.00219 1.15694 D29 -0.98673 0.00004 0.00000 -0.00144 -0.00145 -0.98818 D30 -3.00628 -0.00001 0.00000 -0.00245 -0.00245 -3.00873 D31 -3.10337 -0.00005 0.00000 -0.00292 -0.00292 -3.10629 D32 1.03395 0.00002 0.00000 -0.00217 -0.00218 1.03177 D33 -0.98560 -0.00003 0.00000 -0.00318 -0.00318 -0.98878 D34 -0.80621 0.00002 0.00000 -0.00017 -0.00017 -0.80638 D35 -1.59297 0.00001 0.00000 0.00100 0.00101 -1.59196 D36 0.31484 0.00002 0.00000 0.00405 0.00405 0.31889 D37 2.87085 0.00001 0.00000 -0.00063 -0.00063 2.87022 D38 1.19605 -0.00005 0.00000 -0.00395 -0.00394 1.19211 D39 3.10386 -0.00003 0.00000 -0.00090 -0.00090 3.10296 D40 -0.62332 -0.00005 0.00000 -0.00558 -0.00558 -0.62889 D41 1.59125 0.00001 0.00000 0.00327 0.00327 1.59452 D42 1.17075 0.00000 0.00000 0.00114 0.00113 1.17188 D43 -2.87234 0.00001 0.00000 0.00574 0.00574 -2.86660 D44 -0.31677 -0.00001 0.00000 0.00193 0.00194 -0.31483 D45 -1.19777 0.00007 0.00000 0.00820 0.00820 -1.18957 D46 -1.61827 0.00006 0.00000 0.00606 0.00606 -1.61221 D47 0.62183 0.00007 0.00000 0.01066 0.01066 0.63249 D48 -3.10579 0.00005 0.00000 0.00685 0.00686 -3.09893 D49 0.38244 -0.00001 0.00000 0.00059 0.00059 0.38304 D50 -1.53701 -0.00008 0.00000 -0.00345 -0.00345 -1.54046 D51 2.16179 -0.00005 0.00000 0.00149 0.00149 2.16328 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.013500 0.001800 NO RMS Displacement 0.003282 0.001200 NO Predicted change in Energy=-3.293338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713999 -0.380727 -0.036252 2 1 0 1.686515 -0.699239 -0.056524 3 6 0 3.293374 0.041683 -1.226275 4 1 0 2.826903 -0.229146 -2.157407 5 1 0 4.362996 0.121579 -1.283973 6 6 0 3.261754 -0.009760 1.185502 7 1 0 4.329543 0.067321 1.274212 8 1 0 2.772410 -0.320632 2.092052 9 6 0 3.466430 2.398253 0.033699 10 1 0 4.492633 2.720306 0.056345 11 6 0 2.885035 1.972451 1.221796 12 1 0 3.346574 2.245905 2.154560 13 1 0 1.815217 1.890844 1.274712 14 6 0 2.922107 2.024423 -1.188933 15 1 0 1.854438 1.948846 -1.280123 16 1 0 3.414706 2.334808 -2.093829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075911 0.000000 3 C 1.389338 2.121150 0.000000 4 H 2.129559 2.436223 1.076081 0.000000 5 H 2.127983 3.056783 1.074153 1.801521 0.000000 6 C 1.389365 2.121176 2.412533 3.378205 2.707082 7 H 2.127920 3.056806 2.706796 3.757902 2.558979 8 H 2.129953 2.436983 3.378457 4.250793 3.758066 9 C 2.879892 3.573611 2.677855 3.480398 2.779089 10 H 3.576104 4.424967 3.202868 4.046558 2.926883 11 C 2.673834 3.195071 3.144465 4.033538 3.448040 12 H 3.478362 4.039623 4.036269 4.998899 4.167659 13 H 2.772449 2.915010 3.443731 4.159004 4.020989 14 C 2.675207 3.198027 2.017546 2.454706 2.388726 15 H 2.777224 2.921943 2.389709 2.541450 3.103512 16 H 3.478325 4.042610 2.454749 2.631238 2.540375 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.076073 1.801120 0.000000 9 C 2.677139 2.777964 3.480061 0.000000 10 H 3.200519 2.923719 4.043585 1.075790 0.000000 11 C 2.018018 2.391416 2.455252 1.389570 2.121776 12 H 2.456479 2.547050 2.630719 2.129701 2.437419 13 H 2.390131 3.105973 2.544581 2.126989 3.056302 14 C 3.145029 3.446478 4.035661 1.389556 2.121680 15 H 3.449056 4.023793 4.167106 2.127584 3.056366 16 H 4.034155 4.161985 4.998550 2.129102 2.435936 11 12 13 14 15 11 C 0.000000 12 H 1.076031 0.000000 13 H 1.074230 1.801459 0.000000 14 C 2.411575 3.377599 2.704182 0.000000 15 H 2.705973 3.756562 2.555794 1.074218 0.000000 16 H 3.377162 4.249865 3.755334 1.076024 1.801533 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 1.412145 -0.003780 0.276918 2 1 0 1.803131 -0.003819 1.279272 3 6 0 0.972636 -1.209332 -0.255751 4 1 0 1.293759 -2.128726 0.202010 5 1 0 0.818128 -1.283469 -1.316145 6 6 0 0.979795 1.203189 -0.258465 7 1 0 0.825407 1.275498 -1.319087 8 1 0 1.307129 2.122042 0.195951 9 6 0 -1.414072 0.004794 -0.276435 10 1 0 -1.808545 0.007161 -1.277289 11 6 0 -0.971000 1.208512 0.258031 12 1 0 -1.294421 2.129558 -0.194644 13 1 0 -0.814679 1.277902 1.318559 14 6 0 -0.979093 -1.203048 0.255332 15 1 0 -0.826167 -1.277865 1.315974 16 1 0 -1.306204 -2.120284 -0.202386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922443 4.0372854 2.4730403 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 231.8061086851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000069 -0.000445 0.002777 Ang= -0.32 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) = -231.619317666 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.000133979 0.000030663 0.000023614 2 1 0.000062976 -0.000055880 0.000003592 3 6 -0.000062646 0.000010512 -0.000082964 4 1 0.000098537 0.000020386 -0.000006645 5 1 0.000072263 -0.000177219 0.000082545 6 6 -0.000064680 -0.000041157 0.000105301 7 1 0.000017065 -0.000015603 -0.000111549 8 1 -0.000004153 0.000034201 -0.000023374 9 6 -0.000149535 -0.000756701 0.000019247 10 1 0.000026685 -0.000014984 0.000015418 11 6 0.000034361 0.000566145 0.000124975 12 1 -0.000048270 -0.000111312 0.000082668 13 1 -0.000014362 -0.000000846 0.000071214 14 6 0.000063184 0.000530446 -0.000179363 15 1 -0.000015178 -0.000018665 0.000007805 16 1 -0.000150226 0.000000015 -0.000132485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756701 RMS 0.000173308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316501 RMS 0.000072224 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05135 0.00417 0.01056 0.01271 0.01401 Eigenvalues --- 0.01489 0.01607 0.01652 0.02534 0.02595 Eigenvalues --- 0.02839 0.02934 0.03280 0.03585 0.04269 Eigenvalues --- 0.05247 0.05721 0.05962 0.06011 0.06454 Eigenvalues --- 0.07057 0.07460 0.08877 0.09220 0.13630 Eigenvalues --- 0.13940 0.14153 0.15550 0.31160 0.34724 Eigenvalues --- 0.35204 0.36367 0.37479 0.38892 0.38960 Eigenvalues --- 0.39016 0.39823 0.39940 0.40399 0.42355 Eigenvalues --- 0.48566 0.53799 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D13 D22 1 -0.47486 0.46484 0.16654 0.16654 0.16229 D36 R7 A9 R12 D48 1 0.15759 0.14679 0.14412 -0.14102 0.13905 RFO step: Lambda0=2.703946095D-10 Lambda=-9.60121586D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231179 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 -0.00004 0.00000 -0.00010 -0.00010 2.03308 R2 2.62547 0.00006 0.00000 -0.00014 -0.00014 2.62533 R3 2.62552 0.00001 0.00000 -0.00011 -0.00011 2.62541 R4 2.03350 -0.00004 0.00000 -0.00017 -0.00017 2.03333 R5 2.02986 -0.00005 0.00000 0.00015 0.00015 2.03001 R6 3.81261 0.00007 0.00000 0.00553 0.00553 3.81814 R7 4.51404 0.00007 0.00000 0.00677 0.00677 4.52080 R8 4.80061 0.00009 0.00000 0.01033 0.01033 4.81095 R9 2.03001 -0.00003 0.00000 0.00001 0.00001 2.03003 R10 2.03348 -0.00003 0.00000 -0.00014 -0.00014 2.03334 R11 3.81350 0.00005 0.00000 0.00458 0.00458 3.81808 R12 4.81323 0.00002 0.00000 -0.00264 -0.00264 4.81058 R13 2.03295 0.00002 0.00000 0.00009 0.00009 2.03303 R14 2.62591 0.00000 0.00000 -0.00055 -0.00055 2.62536 R15 2.62588 0.00007 0.00000 -0.00061 -0.00061 2.62527 R16 2.03340 0.00000 0.00000 -0.00009 -0.00009 2.03332 R17 2.03000 0.00002 0.00000 0.00001 0.00001 2.03001 R18 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R19 2.03339 0.00000 0.00000 -0.00007 -0.00007 2.03332 A1 2.06248 0.00001 0.00000 0.00030 0.00031 2.06279 A2 2.06249 0.00001 0.00000 0.00029 0.00029 2.06278 A3 2.10322 -0.00001 0.00000 0.00000 -0.00001 2.10321 A4 2.07587 0.00007 0.00000 0.00127 0.00127 2.07714 A5 2.07588 -0.00007 0.00000 -0.00115 -0.00115 2.07472 A6 1.77849 0.00004 0.00000 -0.00101 -0.00101 1.77747 A7 1.98658 -0.00002 0.00000 0.00000 0.00000 1.98658 A8 1.75543 -0.00001 0.00000 -0.00020 -0.00020 1.75522 A9 1.27679 -0.00002 0.00000 -0.00247 -0.00247 1.27432 A10 2.07563 -0.00011 0.00000 -0.00074 -0.00074 2.07488 A11 2.07648 0.00005 0.00000 0.00055 0.00055 2.07703 A12 1.77673 0.00008 0.00000 0.00077 0.00077 1.77750 A13 1.98579 0.00003 0.00000 0.00073 0.00073 1.98651 A14 1.68463 -0.00001 0.00000 -0.00156 -0.00156 1.68308 A15 1.75557 -0.00003 0.00000 -0.00025 -0.00025 1.75532 A16 1.27271 0.00000 0.00000 0.00189 0.00189 1.27460 A17 2.06332 -0.00015 0.00000 -0.00030 -0.00030 2.06302 A18 2.06318 -0.00014 0.00000 -0.00016 -0.00016 2.06302 A19 2.10130 0.00032 0.00000 0.00153 0.00153 2.10283 A20 1.77982 -0.00018 0.00000 -0.00209 -0.00209 1.77773 A21 1.75701 -0.00002 0.00000 -0.00164 -0.00164 1.75537 A22 1.68321 0.00007 0.00000 -0.00019 -0.00019 1.68302 A23 2.07583 0.00013 0.00000 0.00127 0.00126 2.07709 A24 2.07382 0.00000 0.00000 0.00082 0.00082 2.07464 A25 1.98643 -0.00006 0.00000 0.00014 0.00014 1.98657 A26 1.21168 0.00000 0.00000 0.00191 0.00191 1.21358 A27 1.78093 -0.00018 0.00000 -0.00338 -0.00339 1.77754 A28 1.68322 0.00008 0.00000 0.00000 0.00000 1.68322 A29 1.75552 -0.00002 0.00000 -0.00032 -0.00031 1.75520 A30 1.58382 -0.00013 0.00000 -0.00455 -0.00455 1.57927 A31 2.14136 0.00006 0.00000 -0.00035 -0.00036 2.14100 A32 2.07482 -0.00004 0.00000 -0.00014 -0.00014 2.07468 A33 2.07488 0.00016 0.00000 0.00230 0.00230 2.07718 A34 1.98658 -0.00006 0.00000 -0.00005 -0.00006 1.98653 D1 -0.31616 -0.00001 0.00000 0.00048 0.00048 -0.31568 D2 -2.87163 0.00005 0.00000 0.00027 0.00027 -2.87136 D3 1.59189 0.00003 0.00000 0.00010 0.00009 1.59199 D4 -3.10129 -0.00005 0.00000 -0.00144 -0.00143 -3.10272 D5 0.62642 0.00001 0.00000 -0.00164 -0.00164 0.62478 D6 -1.19324 -0.00001 0.00000 -0.00182 -0.00182 -1.19506 D7 2.87206 -0.00003 0.00000 -0.00089 -0.00089 2.87117 D8 0.31763 0.00000 0.00000 -0.00210 -0.00210 0.31552 D9 -1.58970 -0.00003 0.00000 -0.00254 -0.00254 -1.59224 D10 -0.62600 0.00001 0.00000 0.00103 0.00103 -0.62497 D11 3.10276 0.00004 0.00000 -0.00018 -0.00018 3.10257 D12 1.19543 0.00001 0.00000 -0.00062 -0.00062 1.19481 D13 -2.24441 -0.00005 0.00000 -0.00003 -0.00002 -2.24443 D14 1.45478 -0.00002 0.00000 -0.00066 -0.00066 1.45412 D15 0.95661 -0.00012 0.00000 0.00333 0.00333 0.95994 D16 -1.16225 -0.00005 0.00000 0.00436 0.00436 -1.15789 D17 3.10054 -0.00001 0.00000 0.00448 0.00449 3.10502 D18 3.10070 -0.00003 0.00000 0.00426 0.00426 3.10496 D19 0.98184 0.00003 0.00000 0.00530 0.00530 0.98714 D20 -1.03856 0.00007 0.00000 0.00542 0.00542 -1.03314 D21 -2.18048 0.00005 0.00000 0.00523 0.00523 -2.17525 D22 2.24486 0.00006 0.00000 -0.00058 -0.00058 2.24427 D23 -1.45488 0.00004 0.00000 0.00054 0.00054 -1.45434 D24 0.37112 0.00001 0.00000 -0.00032 -0.00032 0.37080 D25 -0.96211 0.00012 0.00000 0.00267 0.00268 -0.95943 D26 -3.10723 0.00005 0.00000 0.00267 0.00267 -3.10456 D27 1.15540 0.00010 0.00000 0.00293 0.00293 1.15833 D28 1.15694 0.00003 0.00000 0.00160 0.00160 1.15855 D29 -0.98818 -0.00004 0.00000 0.00160 0.00160 -0.98658 D30 -3.00873 0.00001 0.00000 0.00186 0.00186 -3.00687 D31 -3.10629 0.00005 0.00000 0.00190 0.00190 -3.10439 D32 1.03177 -0.00002 0.00000 0.00189 0.00189 1.03367 D33 -0.98878 0.00003 0.00000 0.00216 0.00216 -0.98663 D34 -0.80638 -0.00004 0.00000 0.00012 0.00012 -0.80626 D35 -1.59196 0.00000 0.00000 -0.00032 -0.00032 -1.59228 D36 0.31889 -0.00008 0.00000 -0.00317 -0.00317 0.31572 D37 2.87022 0.00003 0.00000 0.00092 0.00092 2.87114 D38 1.19211 0.00007 0.00000 0.00297 0.00297 1.19508 D39 3.10296 -0.00001 0.00000 0.00013 0.00012 3.10308 D40 -0.62889 0.00010 0.00000 0.00421 0.00421 -0.62468 D41 1.59452 -0.00002 0.00000 -0.00241 -0.00241 1.59212 D42 1.17188 -0.00001 0.00000 -0.00082 -0.00082 1.17106 D43 -2.86660 -0.00006 0.00000 -0.00457 -0.00457 -2.87116 D44 -0.31483 0.00005 0.00000 -0.00076 -0.00075 -0.31558 D45 -1.18957 -0.00009 0.00000 -0.00567 -0.00567 -1.19525 D46 -1.61221 -0.00008 0.00000 -0.00408 -0.00409 -1.61630 D47 0.63249 -0.00012 0.00000 -0.00783 -0.00783 0.62466 D48 -3.09893 -0.00002 0.00000 -0.00402 -0.00402 -3.10294 D49 0.38304 0.00000 0.00000 -0.00042 -0.00042 0.38262 D50 -1.54046 0.00018 0.00000 0.00268 0.00269 -1.53778 D51 2.16328 0.00006 0.00000 -0.00140 -0.00140 2.16189 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.009212 0.001800 NO RMS Displacement 0.002314 0.001200 NO Predicted change in Energy=-4.800442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714034 -0.381043 -0.037008 2 1 0 1.687037 -0.700855 -0.058696 3 6 0 3.295158 0.041163 -1.226162 4 1 0 2.831576 -0.229852 -2.158579 5 1 0 4.364976 0.121691 -1.280765 6 6 0 3.260294 -0.010397 1.185448 7 1 0 4.328038 0.066935 1.274562 8 1 0 2.769957 -0.320665 2.091578 9 6 0 3.466820 2.396905 0.033069 10 1 0 4.493739 2.716903 0.054543 11 6 0 2.885696 1.974676 1.222236 12 1 0 3.349208 2.245860 2.154630 13 1 0 1.815868 1.894224 1.276774 14 6 0 2.920096 2.026171 -1.189069 15 1 0 1.852308 1.948737 -1.277496 16 1 0 3.409832 2.336463 -2.095504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389262 2.121230 0.000000 4 H 2.130197 2.437482 1.075992 0.000000 5 H 2.127271 3.056369 1.074233 1.801515 0.000000 6 C 1.389308 2.121264 2.412412 3.378531 2.705545 7 H 2.127419 3.056463 2.705758 3.756852 2.556181 8 H 2.130176 2.437404 3.378484 4.251574 3.756656 9 C 2.878992 3.573817 2.676687 3.479470 2.776589 10 H 3.573933 4.423965 3.199435 4.042778 2.921430 11 C 2.676673 3.199381 3.146551 4.036432 3.447729 12 H 3.479561 4.042865 4.036504 5.000086 4.164831 13 H 2.776610 2.921389 3.447727 4.164734 4.022540 14 C 2.676637 3.199195 2.020471 2.457117 2.392306 15 H 2.776555 2.921151 2.392340 2.545883 3.106704 16 H 3.479422 4.042512 2.457093 2.631412 2.545843 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075997 1.801490 0.000000 9 C 2.676889 2.777006 3.479693 0.000000 10 H 3.199765 2.922025 4.043235 1.075835 0.000000 11 C 2.020443 2.392187 2.457181 1.389280 2.121369 12 H 2.457217 2.545651 2.631835 2.130180 2.437662 13 H 2.392130 3.106442 2.545569 2.127236 3.056409 14 C 3.146692 3.448243 4.036437 1.389235 2.121328 15 H 3.447713 4.022862 4.164484 2.127225 3.056397 16 H 4.036676 4.165478 5.000142 2.130194 2.437682 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074234 1.801502 0.000000 14 C 2.412100 3.378272 2.705016 0.000000 15 H 2.705038 3.756126 2.555112 1.074238 0.000000 16 H 3.378314 4.251532 3.756135 1.075986 1.801485 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 1.412428 -0.000998 0.277656 2 1 0 1.804094 -0.001380 1.279689 3 6 0 0.976197 -1.206814 -0.256909 4 1 0 1.299254 -2.126705 0.198278 5 1 0 0.821803 -1.278367 -1.317578 6 6 0 0.977921 1.205597 -0.256673 7 1 0 0.823752 1.277812 -1.317340 8 1 0 1.302249 2.124868 0.198873 9 6 0 -1.412463 0.000877 -0.277848 10 1 0 -1.804304 0.001041 -1.279788 11 6 0 -0.976209 1.206707 0.256714 12 1 0 -1.299430 2.126571 -0.198390 13 1 0 -0.821888 1.278193 1.317400 14 6 0 -0.977842 -1.205393 0.256932 15 1 0 -0.823583 -1.276919 1.317628 16 1 0 -1.302146 -2.124960 -0.198008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908658 4.0337772 2.4718000 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 231.7623557702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000034 0.000311 -0.001200 Ang= 0.14 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) = -231.619322437 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000014027 -0.000010706 0.000015776 2 1 0.000007361 -0.000005550 0.000001680 3 6 -0.000012183 -0.000000556 0.000019779 4 1 0.000000663 -0.000003466 0.000003772 5 1 0.000003011 -0.000002982 -0.000007286 6 6 -0.000013743 0.000023110 -0.000027858 7 1 -0.000002565 -0.000015128 -0.000011587 8 1 0.000003088 0.000001041 -0.000002453 9 6 -0.000054900 -0.000001218 0.000018915 10 1 0.000003483 -0.000001371 0.000000908 11 6 0.000020805 0.000004136 0.000014008 12 1 0.000001172 -0.000008640 0.000009159 13 1 -0.000003199 0.000013710 0.000009286 14 6 0.000027411 0.000006613 -0.000036003 15 1 0.000001509 -0.000001126 -0.000005135 16 1 0.000004061 0.000002133 -0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054900 RMS 0.000014289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030593 RMS 0.000008045 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05143 0.00420 0.01018 0.01298 0.01357 Eigenvalues --- 0.01506 0.01615 0.01692 0.02571 0.02609 Eigenvalues --- 0.02846 0.02951 0.03286 0.03580 0.04369 Eigenvalues --- 0.05280 0.05725 0.05963 0.06081 0.06474 Eigenvalues --- 0.07103 0.07468 0.08876 0.09235 0.13651 Eigenvalues --- 0.13963 0.14342 0.15911 0.31165 0.34727 Eigenvalues --- 0.35208 0.36372 0.37483 0.38893 0.38961 Eigenvalues --- 0.39019 0.39823 0.39940 0.40400 0.42370 Eigenvalues --- 0.48569 0.53835 Eigenvectors required to have negative eigenvalues: R11 R6 D13 D39 D22 1 0.47461 -0.46521 -0.16639 -0.16486 -0.16262 D36 R7 A9 R12 D48 1 -0.15759 -0.14714 -0.14394 0.14225 -0.13962 RFO step: Lambda0=1.487182287D-10 Lambda=-9.11345334D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030841 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62533 0.00000 0.00000 0.00004 0.00004 2.62536 R3 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 R6 3.81814 0.00001 0.00000 -0.00016 -0.00016 3.81798 R7 4.52080 0.00000 0.00000 -0.00043 -0.00043 4.52037 R8 4.81095 0.00000 0.00000 -0.00107 -0.00107 4.80987 R9 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 3.81808 0.00000 0.00000 -0.00008 -0.00008 3.81800 R12 4.81058 0.00001 0.00000 -0.00002 -0.00002 4.81057 R13 2.03303 0.00000 0.00000 0.00003 0.00003 2.03306 R14 2.62536 0.00000 0.00000 -0.00005 -0.00005 2.62531 R15 2.62527 0.00002 0.00000 0.00007 0.00007 2.62535 R16 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R17 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06279 0.00001 0.00000 0.00003 0.00003 2.06282 A2 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A3 2.10321 -0.00001 0.00000 -0.00006 -0.00006 2.10315 A4 2.07714 0.00000 0.00000 -0.00008 -0.00008 2.07705 A5 2.07472 0.00000 0.00000 0.00004 0.00004 2.07477 A6 1.77747 0.00001 0.00000 0.00023 0.00023 1.77770 A7 1.98658 -0.00001 0.00000 -0.00005 -0.00005 1.98653 A8 1.75522 0.00000 0.00000 0.00008 0.00008 1.75531 A9 1.27432 0.00001 0.00000 0.00038 0.00038 1.27470 A10 2.07488 -0.00001 0.00000 -0.00022 -0.00022 2.07467 A11 2.07703 0.00000 0.00000 0.00008 0.00008 2.07711 A12 1.77750 0.00002 0.00000 0.00012 0.00012 1.77762 A13 1.98651 0.00000 0.00000 0.00004 0.00004 1.98655 A14 1.68308 0.00000 0.00000 0.00010 0.00010 1.68318 A15 1.75532 -0.00001 0.00000 -0.00004 -0.00004 1.75528 A16 1.27460 0.00000 0.00000 -0.00020 -0.00020 1.27440 A17 2.06302 -0.00002 0.00000 -0.00016 -0.00016 2.06286 A18 2.06302 -0.00002 0.00000 -0.00021 -0.00021 2.06281 A19 2.10283 0.00003 0.00000 0.00031 0.00031 2.10314 A20 1.77773 -0.00002 0.00000 -0.00020 -0.00020 1.77753 A21 1.75537 0.00000 0.00000 -0.00021 -0.00021 1.75516 A22 1.68302 0.00001 0.00000 0.00027 0.00027 1.68328 A23 2.07709 0.00001 0.00000 0.00010 0.00010 2.07720 A24 2.07464 0.00000 0.00000 0.00005 0.00005 2.07468 A25 1.98657 0.00000 0.00000 -0.00007 -0.00007 1.98650 A26 1.21358 0.00000 0.00000 0.00005 0.00005 1.21363 A27 1.77754 -0.00001 0.00000 0.00006 0.00006 1.77760 A28 1.68322 0.00000 0.00000 -0.00002 -0.00002 1.68320 A29 1.75520 0.00001 0.00000 -0.00004 -0.00004 1.75516 A30 1.57927 -0.00001 0.00000 0.00029 0.00029 1.57956 A31 2.14100 0.00000 0.00000 -0.00002 -0.00002 2.14098 A32 2.07468 0.00000 0.00000 0.00013 0.00013 2.07481 A33 2.07718 0.00001 0.00000 -0.00014 -0.00014 2.07704 A34 1.98653 0.00000 0.00000 0.00001 0.00001 1.98654 D1 -0.31568 0.00000 0.00000 0.00021 0.00021 -0.31547 D2 -2.87136 0.00000 0.00000 0.00038 0.00038 -2.87098 D3 1.59199 0.00000 0.00000 0.00043 0.00043 1.59241 D4 -3.10272 -0.00001 0.00000 0.00013 0.00013 -3.10259 D5 0.62478 0.00000 0.00000 0.00030 0.00030 0.62508 D6 -1.19506 0.00000 0.00000 0.00035 0.00035 -1.19472 D7 2.87117 -0.00001 0.00000 -0.00016 -0.00016 2.87101 D8 0.31552 0.00000 0.00000 0.00002 0.00002 0.31554 D9 -1.59224 0.00000 0.00000 -0.00004 -0.00004 -1.59228 D10 -0.62497 -0.00001 0.00000 -0.00008 -0.00008 -0.62505 D11 3.10257 0.00001 0.00000 0.00009 0.00009 3.10266 D12 1.19481 0.00000 0.00000 0.00004 0.00004 1.19485 D13 -2.24443 -0.00001 0.00000 -0.00002 -0.00002 -2.24446 D14 1.45412 0.00000 0.00000 0.00015 0.00015 1.45428 D15 0.95994 -0.00001 0.00000 -0.00059 -0.00059 0.95935 D16 -1.15789 -0.00001 0.00000 -0.00074 -0.00074 -1.15863 D17 3.10502 -0.00001 0.00000 -0.00073 -0.00073 3.10429 D18 3.10496 -0.00001 0.00000 -0.00057 -0.00057 3.10439 D19 0.98714 0.00000 0.00000 -0.00072 -0.00072 0.98642 D20 -1.03314 0.00000 0.00000 -0.00071 -0.00071 -1.03385 D21 -2.17525 -0.00001 0.00000 -0.00070 -0.00070 -2.17595 D22 2.24427 0.00002 0.00000 0.00028 0.00028 2.24455 D23 -1.45434 0.00001 0.00000 0.00013 0.00013 -1.45421 D24 0.37080 0.00000 0.00000 0.00014 0.00014 0.37094 D25 -0.95943 0.00001 0.00000 -0.00023 -0.00023 -0.95967 D26 -3.10456 0.00001 0.00000 -0.00019 -0.00019 -3.10475 D27 1.15833 0.00001 0.00000 -0.00015 -0.00015 1.15818 D28 1.15855 0.00000 0.00000 -0.00040 -0.00040 1.15815 D29 -0.98658 0.00000 0.00000 -0.00036 -0.00036 -0.98694 D30 -3.00687 0.00000 0.00000 -0.00032 -0.00032 -3.00719 D31 -3.10439 0.00000 0.00000 -0.00034 -0.00034 -3.10473 D32 1.03367 0.00000 0.00000 -0.00030 -0.00030 1.03336 D33 -0.98663 0.00000 0.00000 -0.00026 -0.00026 -0.98689 D34 -0.80626 0.00000 0.00000 -0.00030 -0.00030 -0.80656 D35 -1.59228 0.00000 0.00000 0.00021 0.00021 -1.59207 D36 0.31572 -0.00001 0.00000 -0.00014 -0.00014 0.31558 D37 2.87114 0.00000 0.00000 0.00000 0.00000 2.87114 D38 1.19508 -0.00001 0.00000 -0.00001 -0.00001 1.19507 D39 3.10308 -0.00002 0.00000 -0.00036 -0.00036 3.10272 D40 -0.62468 -0.00001 0.00000 -0.00023 -0.00023 -0.62491 D41 1.59212 0.00000 0.00000 0.00010 0.00010 1.59222 D42 1.17106 0.00000 0.00000 -0.00008 -0.00008 1.17099 D43 -2.87116 -0.00001 0.00000 0.00016 0.00016 -2.87100 D44 -0.31558 0.00000 0.00000 0.00017 0.00017 -0.31541 D45 -1.19525 0.00001 0.00000 0.00031 0.00031 -1.19493 D46 -1.61630 0.00001 0.00000 0.00014 0.00014 -1.61616 D47 0.62466 0.00000 0.00000 0.00037 0.00037 0.62503 D48 -3.10294 0.00001 0.00000 0.00038 0.00038 -3.10256 D49 0.38262 0.00000 0.00000 0.00008 0.00008 0.38270 D50 -1.53778 0.00001 0.00000 0.00042 0.00042 -1.53736 D51 2.16189 0.00001 0.00000 0.00026 0.00026 2.16214 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-4.549476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3923 -DE/DX = 0.0 ! ! R8 R(5,16) 2.5458 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R12 R(7,12) 2.5457 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1891 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1885 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5051 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0111 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8729 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8418 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8225 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.567 -DE/DX = 0.0 ! ! A9 A(3,5,16) 73.013 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.882 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0051 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8434 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4332 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5727 -DE/DX = 0.0 ! ! A16 A(6,7,12) 73.029 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.2022 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.2022 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4831 -DE/DX = 0.0 ! ! A20 A(6,11,9) 101.8565 -DE/DX = 0.0 ! ! A21 A(6,11,12) 100.5756 -DE/DX = 0.0 ! ! A22 A(6,11,13) 96.4298 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0087 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.868 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8218 -DE/DX = 0.0 ! ! A26 A(7,12,11) 69.5332 -DE/DX = 0.0 ! ! A27 A(3,14,9) 101.8456 -DE/DX = 0.0 ! ! A28 A(3,14,15) 96.4414 -DE/DX = 0.0 ! ! A29 A(3,14,16) 100.5657 -DE/DX = 0.0 ! ! A30 A(5,14,9) 90.4857 -DE/DX = 0.0 ! ! A31 A(5,14,15) 122.6703 -DE/DX = 0.0 ! ! A32 A(9,14,15) 118.8705 -DE/DX = 0.0 ! ! A33 A(9,14,16) 119.0136 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8197 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.087 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.517 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.214 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.773 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.797 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.472 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.5059 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0782 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2284 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.808 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7643 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4577 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) -128.5966 -DE/DX = 0.0 ! ! D14 D(4,3,5,16) 83.3151 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 55.0002 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -66.3422 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 177.9047 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) 177.9011 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 56.5587 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -59.1943 -DE/DX = 0.0 ! ! D21 D(3,5,14,16) -124.6328 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) 128.5874 -DE/DX = 0.0 ! ! D23 D(8,6,7,12) -83.3275 -DE/DX = 0.0 ! ! D24 D(11,6,7,12) 21.2454 -DE/DX = 0.0 ! ! D25 D(1,6,11,9) -54.9715 -DE/DX = 0.0 ! ! D26 D(1,6,11,12) -177.8781 -DE/DX = 0.0 ! ! D27 D(1,6,11,13) 66.3674 -DE/DX = 0.0 ! ! D28 D(7,6,11,9) 66.3799 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -56.5267 -DE/DX = 0.0 ! ! D30 D(7,6,11,13) -172.2811 -DE/DX = 0.0 ! ! D31 D(8,6,11,9) -177.8685 -DE/DX = 0.0 ! ! D32 D(8,6,11,12) 59.2248 -DE/DX = 0.0 ! ! D33 D(8,6,11,13) -56.5296 -DE/DX = 0.0 ! ! D34 D(6,7,12,11) -46.1954 -DE/DX = 0.0 ! ! D35 D(10,9,11,6) -91.2308 -DE/DX = 0.0 ! ! D36 D(10,9,11,12) 18.0894 -DE/DX = 0.0 ! ! D37 D(10,9,11,13) 164.5044 -DE/DX = 0.0 ! ! D38 D(14,9,11,6) 68.4732 -DE/DX = 0.0 ! ! D39 D(14,9,11,12) 177.7934 -DE/DX = 0.0 ! ! D40 D(14,9,11,13) -35.7917 -DE/DX = 0.0 ! ! D41 D(10,9,14,3) 91.2215 -DE/DX = 0.0 ! ! D42 D(10,9,14,5) 67.0969 -DE/DX = 0.0 ! ! D43 D(10,9,14,15) -164.5056 -DE/DX = 0.0 ! ! D44 D(10,9,14,16) -18.0816 -DE/DX = 0.0 ! ! D45 D(11,9,14,3) -68.4825 -DE/DX = 0.0 ! ! D46 D(11,9,14,5) -92.6071 -DE/DX = 0.0 ! ! D47 D(11,9,14,15) 35.7904 -DE/DX = 0.0 ! ! D48 D(11,9,14,16) -177.7856 -DE/DX = 0.0 ! ! D49 D(6,11,12,7) 21.9225 -DE/DX = 0.0 ! ! D50 D(9,11,12,7) -88.1081 -DE/DX = 0.0 ! ! D51 D(13,11,12,7) 123.8669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714034 -0.381043 -0.037008 2 1 0 1.687037 -0.700855 -0.058696 3 6 0 3.295158 0.041163 -1.226162 4 1 0 2.831576 -0.229852 -2.158579 5 1 0 4.364976 0.121691 -1.280765 6 6 0 3.260294 -0.010397 1.185448 7 1 0 4.328038 0.066935 1.274562 8 1 0 2.769957 -0.320665 2.091578 9 6 0 3.466820 2.396905 0.033069 10 1 0 4.493739 2.716903 0.054543 11 6 0 2.885696 1.974676 1.222236 12 1 0 3.349208 2.245860 2.154630 13 1 0 1.815868 1.894224 1.276774 14 6 0 2.920096 2.026171 -1.189069 15 1 0 1.852308 1.948737 -1.277496 16 1 0 3.409832 2.336463 -2.095504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389262 2.121230 0.000000 4 H 2.130197 2.437482 1.075992 0.000000 5 H 2.127271 3.056369 1.074233 1.801515 0.000000 6 C 1.389308 2.121264 2.412412 3.378531 2.705545 7 H 2.127419 3.056463 2.705758 3.756852 2.556181 8 H 2.130176 2.437404 3.378484 4.251574 3.756656 9 C 2.878992 3.573817 2.676687 3.479470 2.776589 10 H 3.573933 4.423965 3.199435 4.042778 2.921430 11 C 2.676673 3.199381 3.146551 4.036432 3.447729 12 H 3.479561 4.042865 4.036504 5.000086 4.164831 13 H 2.776610 2.921389 3.447727 4.164734 4.022540 14 C 2.676637 3.199195 2.020471 2.457117 2.392306 15 H 2.776555 2.921151 2.392340 2.545883 3.106704 16 H 3.479422 4.042512 2.457093 2.631412 2.545843 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075997 1.801490 0.000000 9 C 2.676889 2.777006 3.479693 0.000000 10 H 3.199765 2.922025 4.043235 1.075835 0.000000 11 C 2.020443 2.392187 2.457181 1.389280 2.121369 12 H 2.457217 2.545651 2.631835 2.130180 2.437662 13 H 2.392130 3.106442 2.545569 2.127236 3.056409 14 C 3.146692 3.448243 4.036437 1.389235 2.121328 15 H 3.447713 4.022862 4.164484 2.127225 3.056397 16 H 4.036676 4.165478 5.000142 2.130194 2.437682 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074234 1.801502 0.000000 14 C 2.412100 3.378272 2.705016 0.000000 15 H 2.705038 3.756126 2.555112 1.074238 0.000000 16 H 3.378314 4.251532 3.756135 1.075986 1.801485 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 1.412428 -0.000998 0.277656 2 1 0 1.804094 -0.001380 1.279689 3 6 0 0.976197 -1.206814 -0.256909 4 1 0 1.299254 -2.126705 0.198278 5 1 0 0.821803 -1.278367 -1.317578 6 6 0 0.977921 1.205597 -0.256673 7 1 0 0.823752 1.277812 -1.317340 8 1 0 1.302249 2.124868 0.198873 9 6 0 -1.412463 0.000877 -0.277848 10 1 0 -1.804304 0.001041 -1.279788 11 6 0 -0.976209 1.206707 0.256714 12 1 0 -1.299430 2.126571 -0.198390 13 1 0 -0.821888 1.278193 1.317400 14 6 0 -0.977842 -1.205393 0.256932 15 1 0 -0.823583 -1.276919 1.317628 16 1 0 -1.302146 -2.124960 -0.198008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908658 4.0337772 2.4718000 ********************************************************************** 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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03225 -0.95522 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47904 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57353 0.88003 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12131 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48866 1.61261 1.62746 1.67686 Alpha virt. eigenvalues -- 1.77717 1.95840 2.00064 2.28234 2.30818 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303749 0.407688 0.438462 -0.044477 -0.049735 0.438456 2 H 0.407688 0.468744 -0.042383 -0.002377 0.002274 -0.042378 3 C 0.438462 -0.042383 5.373179 0.387644 0.397086 -0.112833 4 H -0.044477 -0.002377 0.387644 0.471734 -0.024071 0.003384 5 H -0.049735 0.002274 0.397086 -0.024071 0.474382 0.000555 6 C 0.438456 -0.042378 -0.112833 0.003384 0.000555 5.373122 7 H -0.049711 0.002273 0.000556 -0.000042 0.001854 0.397077 8 H -0.044487 -0.002378 0.003385 -0.000062 -0.000042 0.387642 9 C -0.052660 0.000011 -0.055824 0.001083 -0.006389 -0.055795 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000216 11 C -0.055823 0.000217 -0.018451 0.000187 0.000461 0.093328 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010549 13 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021014 14 C -0.055822 0.000216 0.093277 -0.010549 -0.020997 -0.018447 15 H -0.006393 0.000399 -0.021000 -0.000562 0.000959 0.000461 16 H 0.001083 -0.000016 -0.010550 -0.000293 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049711 -0.044487 -0.052660 0.000010 -0.055823 0.001083 2 H 0.002273 -0.002378 0.000011 0.000004 0.000217 -0.000016 3 C 0.000556 0.003385 -0.055824 0.000216 -0.018451 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006389 0.000398 0.000461 -0.000011 6 C 0.397077 0.387642 -0.055795 0.000216 0.093328 -0.010549 7 H 0.474375 -0.024076 -0.006384 0.000397 -0.021004 -0.000564 8 H -0.024076 0.471766 0.001083 -0.000016 -0.010547 -0.000292 9 C -0.006384 0.001083 5.303821 0.407688 0.438440 -0.044477 10 H 0.000397 -0.000016 0.407688 0.468664 -0.042350 -0.002376 11 C -0.021004 -0.010547 0.438440 -0.042350 5.373170 0.387649 12 H -0.000564 -0.000292 -0.044477 -0.002376 0.387649 0.471749 13 H 0.000959 -0.000563 -0.049743 0.002273 0.397097 -0.024071 14 C 0.000460 0.000187 0.438464 -0.042354 -0.112934 0.003387 15 H -0.000005 -0.000011 -0.049742 0.002273 0.000552 -0.000042 16 H -0.000011 0.000000 -0.044474 -0.002376 0.003387 -0.000062 13 14 15 16 1 C -0.006391 -0.055822 -0.006393 0.001083 2 H 0.000398 0.000216 0.000399 -0.000016 3 C 0.000461 0.093277 -0.021000 -0.010550 4 H -0.000011 -0.010549 -0.000562 -0.000293 5 H -0.000005 -0.020997 0.000959 -0.000563 6 C -0.021014 -0.018447 0.000461 0.000187 7 H 0.000959 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049743 0.438464 -0.049742 -0.044474 10 H 0.002273 -0.042354 0.002273 -0.002376 11 C 0.397097 -0.112934 0.000552 0.003387 12 H -0.024071 0.003387 -0.000042 -0.000062 13 H 0.474397 0.000554 0.001857 -0.000042 14 C 0.000554 5.373184 0.397100 0.387646 15 H 0.001857 0.397100 0.474387 -0.024073 16 H -0.000042 0.387646 -0.024073 0.471737 Mulliken charges: 1 1 C -0.225032 2 H 0.207324 3 C -0.433410 4 H 0.218428 5 H 0.223842 6 C -0.433411 7 H 0.223844 8 H 0.218411 9 C -0.225101 10 H 0.207348 11 C -0.433380 12 H 0.218405 13 H 0.223843 14 C -0.433372 15 H 0.223840 16 H 0.218420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017707 3 C 0.008859 6 C 0.008844 9 C -0.017753 11 C 0.008868 14 C 0.008888 Electronic spatial extent (au): = 569.8662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0003 Z= 0.0002 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6422 ZZ= -36.8760 XY= 0.0060 XZ= 2.0256 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3224 ZZ= 2.0886 XY= 0.0060 XZ= 2.0256 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= -0.0029 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0001 XXZ= -0.0007 XZZ= -0.0009 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6310 YYYY= -308.1936 ZZZZ= -86.5031 XXXY= 0.0404 XXXZ= 13.2364 YYYX= 0.0116 YYYZ= -0.0090 ZZZX= 2.6566 ZZZY= -0.0030 XXYY= -111.4747 XXZZ= -73.4621 YYZZ= -68.8260 XXYZ= -0.0039 YYXZ= 4.0253 ZZXY= 0.0023 N-N= 2.317623557702D+02 E-N=-1.001865614679D+03 KE= 2.312267982182D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|HS3911|12-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,2.7140337561,-0.3810433308,-0.0370078309|H,1.687037 2735,-0.7008551217,-0.0586963555|C,3.2951577682,0.0411627503,-1.226161 5574|H,2.8315756362,-0.229851586,-2.1585789221|H,4.3649760499,0.121690 8366,-1.2807649685|C,3.2602939292,-0.0103972217,1.1854475359|H,4.32803 7816,0.0669350702,1.2745621622|H,2.7699569585,-0.3206647629,2.09157819 83|C,3.466819816,2.3969051159,0.0330694281|H,4.4937385885,2.7169026598 ,0.0545431734|C,2.8856964666,1.9746757173,1.2222364045|H,3.3492082161, 2.2458600788,2.1546298558|H,1.8158683261,1.8942235747,1.2767741059|C,2 .9200964611,2.0261706536,-1.1890689582|H,1.8523080241,1.9487369055,-1. 2774962656|H,3.4098315838,2.3364626804,-2.0955039159||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6193224|RMSD=6.317e-009|RMSF=1.429e-005|Dip ole=-0.0000586,0.0001413,-0.0001246|Quadrupole=1.7367749,-4.2043748,2. 4676,1.0996683,0.0131347,-0.1267754|PG=C01 [X(C6H10)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 11:32:10 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7140337561,-0.3810433308,-0.0370078309 H,0,1.6870372735,-0.7008551217,-0.0586963555 C,0,3.2951577682,0.0411627503,-1.2261615574 H,0,2.8315756362,-0.229851586,-2.1585789221 H,0,4.3649760499,0.1216908366,-1.2807649685 C,0,3.2602939292,-0.0103972217,1.1854475359 H,0,4.328037816,0.0669350702,1.2745621622 H,0,2.7699569585,-0.3206647629,2.0915781983 C,0,3.466819816,2.3969051159,0.0330694281 H,0,4.4937385885,2.7169026598,0.0545431734 C,0,2.8856964666,1.9746757173,1.2222364045 H,0,3.3492082161,2.2458600788,2.1546298558 H,0,1.8158683261,1.8942235747,1.2767741059 C,0,2.9200964611,2.0261706536,-1.1890689582 H,0,1.8523080241,1.9487369055,-1.2774962656 H,0,3.4098315838,2.3364626804,-2.0955039159 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3923 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.5458 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.0204 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.5457 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1891 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1885 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5051 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0111 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8729 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8418 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8225 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.567 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 73.013 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.882 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0051 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8434 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8188 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4332 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5727 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 73.029 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.2022 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.2022 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.4831 calculate D2E/DX2 analytically ! ! A20 A(6,11,9) 101.8565 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 100.5756 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 96.4298 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 119.0087 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 118.868 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 113.8218 calculate D2E/DX2 analytically ! ! A26 A(7,12,11) 69.5332 calculate D2E/DX2 analytically ! ! A27 A(3,14,9) 101.8456 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 96.4414 calculate D2E/DX2 analytically ! ! A29 A(3,14,16) 100.5657 calculate D2E/DX2 analytically ! ! A30 A(5,14,9) 90.4857 calculate D2E/DX2 analytically ! ! A31 A(5,14,15) 122.6703 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 118.8705 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 119.0136 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8197 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.087 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.517 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.214 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.773 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.797 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.472 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.5059 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0782 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2284 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.808 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7643 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4577 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) -128.5966 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,16) 83.3151 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 55.0002 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -66.3422 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 177.9047 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) 177.9011 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 56.5587 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -59.1943 calculate D2E/DX2 analytically ! ! D21 D(3,5,14,16) -124.6328 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,12) 128.5874 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,12) -83.3275 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,12) 21.2454 calculate D2E/DX2 analytically ! ! D25 D(1,6,11,9) -54.9715 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,12) -177.8781 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,13) 66.3674 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,9) 66.3799 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) -56.5267 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,13) -172.2811 calculate D2E/DX2 analytically ! ! D31 D(8,6,11,9) -177.8685 calculate D2E/DX2 analytically ! ! D32 D(8,6,11,12) 59.2248 calculate D2E/DX2 analytically ! ! D33 D(8,6,11,13) -56.5296 calculate D2E/DX2 analytically ! ! D34 D(6,7,12,11) -46.1954 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,6) -91.2308 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,12) 18.0894 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,13) 164.5044 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,6) 68.4732 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,12) 177.7934 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,13) -35.7917 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,3) 91.2215 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,5) 67.0969 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,15) -164.5056 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,16) -18.0816 calculate D2E/DX2 analytically ! ! D45 D(11,9,14,3) -68.4825 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,5) -92.6071 calculate D2E/DX2 analytically ! ! D47 D(11,9,14,15) 35.7904 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,16) -177.7856 calculate D2E/DX2 analytically ! ! D49 D(6,11,12,7) 21.9225 calculate D2E/DX2 analytically ! ! D50 D(9,11,12,7) -88.1081 calculate D2E/DX2 analytically ! ! D51 D(13,11,12,7) 123.8669 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 2.714034 -0.381043 -0.037008 2 1 0 1.687037 -0.700855 -0.058696 3 6 0 3.295158 0.041163 -1.226162 4 1 0 2.831576 -0.229852 -2.158579 5 1 0 4.364976 0.121691 -1.280765 6 6 0 3.260294 -0.010397 1.185448 7 1 0 4.328038 0.066935 1.274562 8 1 0 2.769957 -0.320665 2.091578 9 6 0 3.466820 2.396905 0.033069 10 1 0 4.493739 2.716903 0.054543 11 6 0 2.885696 1.974676 1.222236 12 1 0 3.349208 2.245860 2.154630 13 1 0 1.815868 1.894224 1.276774 14 6 0 2.920096 2.026171 -1.189069 15 1 0 1.852308 1.948737 -1.277496 16 1 0 3.409832 2.336463 -2.095504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389262 2.121230 0.000000 4 H 2.130197 2.437482 1.075992 0.000000 5 H 2.127271 3.056369 1.074233 1.801515 0.000000 6 C 1.389308 2.121264 2.412412 3.378531 2.705545 7 H 2.127419 3.056463 2.705758 3.756852 2.556181 8 H 2.130176 2.437404 3.378484 4.251574 3.756656 9 C 2.878992 3.573817 2.676687 3.479470 2.776589 10 H 3.573933 4.423965 3.199435 4.042778 2.921430 11 C 2.676673 3.199381 3.146551 4.036432 3.447729 12 H 3.479561 4.042865 4.036504 5.000086 4.164831 13 H 2.776610 2.921389 3.447727 4.164734 4.022540 14 C 2.676637 3.199195 2.020471 2.457117 2.392306 15 H 2.776555 2.921151 2.392340 2.545883 3.106704 16 H 3.479422 4.042512 2.457093 2.631412 2.545843 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075997 1.801490 0.000000 9 C 2.676889 2.777006 3.479693 0.000000 10 H 3.199765 2.922025 4.043235 1.075835 0.000000 11 C 2.020443 2.392187 2.457181 1.389280 2.121369 12 H 2.457217 2.545651 2.631835 2.130180 2.437662 13 H 2.392130 3.106442 2.545569 2.127236 3.056409 14 C 3.146692 3.448243 4.036437 1.389235 2.121328 15 H 3.447713 4.022862 4.164484 2.127225 3.056397 16 H 4.036676 4.165478 5.000142 2.130194 2.437682 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074234 1.801502 0.000000 14 C 2.412100 3.378272 2.705016 0.000000 15 H 2.705038 3.756126 2.555112 1.074238 0.000000 16 H 3.378314 4.251532 3.756135 1.075986 1.801485 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 1.412428 -0.000998 0.277656 2 1 0 1.804094 -0.001380 1.279689 3 6 0 0.976197 -1.206814 -0.256909 4 1 0 1.299254 -2.126705 0.198278 5 1 0 0.821803 -1.278367 -1.317578 6 6 0 0.977921 1.205597 -0.256673 7 1 0 0.823752 1.277812 -1.317340 8 1 0 1.302249 2.124868 0.198873 9 6 0 -1.412463 0.000877 -0.277848 10 1 0 -1.804304 0.001041 -1.279788 11 6 0 -0.976209 1.206707 0.256714 12 1 0 -1.299430 2.126571 -0.198390 13 1 0 -0.821888 1.278193 1.317400 14 6 0 -0.977842 -1.205393 0.256932 15 1 0 -0.823583 -1.276919 1.317628 16 1 0 -1.302146 -2.124960 -0.198008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908658 4.0337772 2.4718000 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 231.7623557702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt1.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) = -231.619322437 A.U. after 1 cycles NFock= 1 Conv=0.87D-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= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.08D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.59D-12 7.09D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.38D-13 2.38D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.39D-14 7.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 300 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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03225 -0.95522 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47904 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57353 0.88003 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12131 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48866 1.61261 1.62746 1.67686 Alpha virt. eigenvalues -- 1.77717 1.95840 2.00064 2.28234 2.30818 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303749 0.407688 0.438462 -0.044477 -0.049735 0.438456 2 H 0.407688 0.468744 -0.042383 -0.002377 0.002274 -0.042378 3 C 0.438462 -0.042383 5.373179 0.387644 0.397086 -0.112833 4 H -0.044477 -0.002377 0.387644 0.471734 -0.024071 0.003384 5 H -0.049735 0.002274 0.397086 -0.024071 0.474382 0.000555 6 C 0.438456 -0.042378 -0.112833 0.003384 0.000555 5.373122 7 H -0.049711 0.002273 0.000556 -0.000042 0.001854 0.397077 8 H -0.044487 -0.002378 0.003385 -0.000062 -0.000042 0.387642 9 C -0.052660 0.000011 -0.055824 0.001083 -0.006389 -0.055795 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000216 11 C -0.055823 0.000217 -0.018451 0.000187 0.000461 0.093328 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010549 13 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021014 14 C -0.055822 0.000216 0.093277 -0.010549 -0.020997 -0.018447 15 H -0.006393 0.000399 -0.021000 -0.000562 0.000959 0.000461 16 H 0.001083 -0.000016 -0.010550 -0.000293 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049711 -0.044487 -0.052660 0.000010 -0.055823 0.001083 2 H 0.002273 -0.002378 0.000011 0.000004 0.000217 -0.000016 3 C 0.000556 0.003385 -0.055824 0.000216 -0.018451 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006389 0.000398 0.000461 -0.000011 6 C 0.397077 0.387642 -0.055795 0.000216 0.093328 -0.010549 7 H 0.474375 -0.024076 -0.006384 0.000397 -0.021004 -0.000564 8 H -0.024076 0.471766 0.001083 -0.000016 -0.010547 -0.000292 9 C -0.006384 0.001083 5.303821 0.407688 0.438440 -0.044477 10 H 0.000397 -0.000016 0.407688 0.468664 -0.042350 -0.002376 11 C -0.021004 -0.010547 0.438440 -0.042350 5.373170 0.387649 12 H -0.000564 -0.000292 -0.044477 -0.002376 0.387649 0.471749 13 H 0.000959 -0.000563 -0.049743 0.002273 0.397097 -0.024071 14 C 0.000460 0.000187 0.438464 -0.042354 -0.112934 0.003387 15 H -0.000005 -0.000011 -0.049742 0.002273 0.000552 -0.000042 16 H -0.000011 0.000000 -0.044474 -0.002376 0.003387 -0.000062 13 14 15 16 1 C -0.006391 -0.055822 -0.006393 0.001083 2 H 0.000398 0.000216 0.000399 -0.000016 3 C 0.000461 0.093277 -0.021000 -0.010550 4 H -0.000011 -0.010549 -0.000562 -0.000293 5 H -0.000005 -0.020997 0.000959 -0.000563 6 C -0.021014 -0.018447 0.000461 0.000187 7 H 0.000959 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049743 0.438464 -0.049742 -0.044474 10 H 0.002273 -0.042354 0.002273 -0.002376 11 C 0.397097 -0.112934 0.000552 0.003387 12 H -0.024071 0.003387 -0.000042 -0.000062 13 H 0.474397 0.000554 0.001857 -0.000042 14 C 0.000554 5.373184 0.397100 0.387646 15 H 0.001857 0.397100 0.474387 -0.024073 16 H -0.000042 0.387646 -0.024073 0.471737 Mulliken charges: 1 1 C -0.225032 2 H 0.207324 3 C -0.433410 4 H 0.218428 5 H 0.223842 6 C -0.433411 7 H 0.223844 8 H 0.218411 9 C -0.225101 10 H 0.207348 11 C -0.433380 12 H 0.218405 13 H 0.223843 14 C -0.433372 15 H 0.223840 16 H 0.218420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017707 3 C 0.008859 6 C 0.008844 9 C -0.017753 11 C 0.008868 14 C 0.008888 APT charges: 1 1 C -0.212414 2 H 0.027441 3 C 0.084131 4 H 0.018057 5 H -0.009712 6 C 0.084153 7 H -0.009707 8 H 0.018017 9 C -0.212492 10 H 0.027494 11 C 0.084196 12 H 0.018021 13 H -0.009724 14 C 0.084221 15 H -0.009723 16 H 0.018043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184973 3 C 0.092475 6 C 0.092463 9 C -0.184999 11 C 0.092493 14 C 0.092541 Electronic spatial extent (au): = 569.8662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0003 Z= 0.0002 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6422 ZZ= -36.8760 XY= 0.0060 XZ= 2.0256 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3224 ZZ= 2.0886 XY= 0.0060 XZ= 2.0256 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= -0.0029 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0001 XXZ= -0.0007 XZZ= -0.0009 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6310 YYYY= -308.1936 ZZZZ= -86.5031 XXXY= 0.0404 XXXZ= 13.2364 YYYX= 0.0116 YYYZ= -0.0090 ZZZX= 2.6566 ZZZY= -0.0030 XXYY= -111.4747 XXZZ= -73.4621 YYZZ= -68.8260 XXYZ= -0.0039 YYXZ= 4.0253 ZZXY= 0.0023 N-N= 2.317623557702D+02 E-N=-1.001865614611D+03 KE= 2.312267981957D+02 Exact polarizability: 64.159 0.006 70.938 5.802 -0.005 49.765 Approx polarizability: 63.865 0.005 69.189 7.400 -0.006 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9568 -2.3468 -0.6743 -0.0007 -0.0006 -0.0004 Low frequencies --- 2.1559 209.5721 396.0167 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0457036 2.5578427 0.4527917 Diagonal vibrational hyperpolarizability: -0.0055662 0.0096942 -0.0072911 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 -- -817.9568 209.5720 396.0167 Red. masses -- 9.8867 2.2190 6.7648 Frc consts -- 3.8973 0.0574 0.6251 IR Inten -- 5.8599 1.5765 0.0000 Raman Activ -- 0.0000 0.0000 16.9224 Depolar (P) -- 0.3872 0.4221 0.3839 Depolar (U) -- 0.5583 0.5936 0.5548 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 -0.03 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 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 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 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 -- 419.2022 422.0894 497.1450 Red. masses -- 4.3762 1.9979 1.8038 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0001 6.3540 0.0000 Raman Activ -- 17.2198 0.0002 3.8783 Depolar (P) -- 0.7500 0.6783 0.5425 Depolar (U) -- 0.8571 0.8083 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.25 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 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -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 -- 528.1294 574.8447 876.1863 Red. masses -- 1.5775 2.6373 1.6026 Frc consts -- 0.2592 0.5135 0.7249 IR Inten -- 1.2913 0.0000 171.5117 Raman Activ -- 0.0000 36.2112 0.0168 Depolar (P) -- 0.5162 0.7495 0.7219 Depolar (U) -- 0.6809 0.8568 0.8385 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 0.14 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.35 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.38 -0.03 0.12 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 10 11 12 A A A Frequencies -- 876.6651 905.1986 909.6586 Red. masses -- 1.3915 1.1815 1.1447 Frc consts -- 0.6301 0.5704 0.5581 IR Inten -- 0.3009 30.2167 0.0008 Raman Activ -- 9.7318 0.0000 0.7415 Depolar (P) -- 0.7222 0.7499 0.7500 Depolar (U) -- 0.8387 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.32 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.32 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 9 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.29 0.02 0.15 -0.42 -0.02 0.17 0.20 -0.11 -0.25 13 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.19 -0.07 16 1 -0.29 -0.02 0.15 0.42 -0.02 -0.17 -0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1731 1087.1485 1097.1147 Red. masses -- 1.2972 1.9464 1.2731 Frc consts -- 0.7939 1.3554 0.9028 IR Inten -- 3.4741 0.0001 38.3920 Raman Activ -- 0.0000 36.4099 0.0001 Depolar (P) -- 0.2675 0.1283 0.0498 Depolar (U) -- 0.4220 0.2274 0.0948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 5 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 8 1 -0.01 -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 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4037 1135.3496 1137.3107 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2839 2.7771 Raman Activ -- 3.5598 0.0001 0.0000 Depolar (P) -- 0.7500 0.4164 0.6689 Depolar (U) -- 0.8571 0.5880 0.8016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 0.23 -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 -0.27 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 1 -0.26 -0.16 -0.10 0.31 0.26 0.10 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 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 0.10 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9132 1221.9925 1247.3360 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9813 12.5953 7.7115 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.16 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 0.07 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 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -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 -0.07 -0.09 22 23 24 A A A Frequencies -- 1267.1329 1367.7775 1391.5502 Red. masses -- 1.3422 1.4595 1.8722 Frc consts -- 1.2698 1.6087 2.1360 IR Inten -- 6.2063 2.9370 0.0000 Raman Activ -- 0.0000 0.0001 23.8925 Depolar (P) -- 0.1711 0.5057 0.2106 Depolar (U) -- 0.2923 0.6718 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -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 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -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 -- 1411.8037 1414.4094 1575.1792 Red. masses -- 1.3656 1.9620 1.4008 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0002 1.1721 4.9094 Raman Activ -- 26.1136 0.0051 0.0000 Depolar (P) -- 0.7500 0.7245 0.6957 Depolar (U) -- 0.8571 0.8402 0.8205 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 0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 7 1 -0.08 0.20 -0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 8 1 0.05 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 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -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 -- 1605.9291 1677.6889 1679.4469 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3749 2.0326 IR Inten -- 0.0000 0.1989 11.5341 Raman Activ -- 18.3199 0.0005 0.0020 Depolar (P) -- 0.7500 0.7498 0.7481 Depolar (U) -- 0.8571 0.8570 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.08 -0.33 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.33 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.01 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 -- 1680.6879 1731.9603 3299.2250 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0280 4.4470 6.8007 IR Inten -- 0.0013 0.0000 18.9976 Raman Activ -- 18.7442 3.3309 0.0406 Depolar (P) -- 0.7470 0.7500 0.5840 Depolar (U) -- 0.8552 0.8571 0.7374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.16 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 6 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 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 0.10 0.00 0.25 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.17 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.26 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.31 -0.16 34 35 36 A A A Frequencies -- 3299.7093 3304.0265 3306.0721 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8395 6.8074 IR Inten -- 0.0103 0.0040 42.1417 Raman Activ -- 48.6641 149.1072 0.0031 Depolar (P) -- 0.7500 0.2684 0.4729 Depolar (U) -- 0.8571 0.4233 0.6421 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 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 5 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 0.05 -0.02 0.33 8 1 0.11 0.32 0.17 0.10 0.29 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 1 0.11 -0.31 0.16 -0.10 0.30 -0.16 0.11 -0.31 0.16 13 1 -0.05 -0.01 -0.31 0.04 0.01 0.24 -0.06 -0.02 -0.34 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.33 0.04 -0.01 0.23 0.06 -0.02 0.34 16 1 -0.11 -0.33 -0.17 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.9244 3319.5097 3372.5350 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0353 7.4695 IR Inten -- 26.5197 0.0346 6.2430 Raman Activ -- 0.4695 319.4985 0.0024 Depolar (P) -- 0.1189 0.1416 0.6967 Depolar (U) -- 0.2125 0.2480 0.8212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.24 0.00 0.59 0.20 0.00 0.50 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.25 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.25 -0.06 0.03 -0.36 8 1 0.02 0.08 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 0.05 0.00 0.00 0.00 10 1 0.22 0.00 0.56 -0.22 0.00 -0.54 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.03 -0.01 -0.20 0.04 0.02 0.27 0.06 0.03 0.36 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.03 0.01 -0.20 0.04 -0.02 0.27 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1644 3378.5228 3383.0399 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4891 7.4997 IR Inten -- 0.0019 0.0003 43.2734 Raman Activ -- 124.5957 93.3999 0.0059 Depolar (P) -- 0.6441 0.7489 0.5822 Depolar (U) -- 0.7835 0.8564 0.7359 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 -0.01 0.00 -0.01 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 4 1 0.09 -0.26 0.13 -0.10 0.30 -0.14 -0.09 0.27 -0.13 5 1 0.05 0.03 0.32 -0.06 -0.03 -0.40 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.38 0.05 -0.02 0.34 -0.06 0.03 -0.36 8 1 0.10 0.31 0.15 0.09 0.25 0.12 -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 0.01 0.00 0.01 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 12 1 -0.09 0.26 -0.12 0.10 -0.30 0.15 -0.09 0.27 -0.13 13 1 -0.05 -0.03 -0.31 0.06 0.03 0.40 -0.06 -0.03 -0.37 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.38 -0.05 0.02 -0.34 -0.06 0.03 -0.36 16 1 -0.10 -0.31 -0.15 -0.09 -0.25 -0.12 -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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11565 447.40726 730.13237 X 0.99990 0.00042 0.01382 Y -0.00042 1.00000 -0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11863 Rotational constants (GHZ): 4.59087 4.03378 2.47180 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.6 (Joules/Mol) 95.77237 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.78 603.14 607.29 715.28 (Kelvin) 759.86 827.07 1260.64 1261.32 1302.38 1308.79 1466.36 1564.16 1578.50 1593.30 1633.51 1636.33 1676.05 1758.17 1794.64 1823.12 1967.92 2002.13 2031.27 2035.02 2266.33 2310.57 2413.82 2416.35 2418.13 2491.90 4746.84 4747.54 4753.75 4756.69 4772.31 4776.03 4852.32 4860.42 4860.93 4867.43 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813046D-57 -57.089885 -131.454318 Total V=0 0.129319D+14 13.111663 30.190720 Vib (Bot) 0.216850D-69 -69.663841 -160.406922 Vib (Bot) 1 0.947886D+00 -0.023244 -0.053521 Vib (Bot) 2 0.451381D+00 -0.345456 -0.795443 Vib (Bot) 3 0.419121D+00 -0.377661 -0.869596 Vib (Bot) 4 0.415335D+00 -0.381601 -0.878669 Vib (Bot) 5 0.331431D+00 -0.479607 -1.104336 Vib (Bot) 6 0.303349D+00 -0.518058 -1.192872 Vib (Bot) 7 0.266451D+00 -0.574382 -1.322564 Vib (V=0) 0.344911D+01 0.537707 1.238116 Vib (V=0) 1 0.157167D+01 0.196363 0.452142 Vib (V=0) 2 0.117361D+01 0.069522 0.160081 Vib (V=0) 3 0.115243D+01 0.061614 0.141871 Vib (V=0) 4 0.115000D+01 0.060699 0.139764 Vib (V=0) 5 0.109987D+01 0.041342 0.095194 Vib (V=0) 6 0.108483D+01 0.035360 0.081419 Vib (V=0) 7 0.106657D+01 0.027987 0.064444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128280D+06 5.108159 11.761971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014035 -0.000010709 0.000015779 2 1 0.000007354 -0.000005552 0.000001680 3 6 -0.000012178 -0.000000550 0.000019776 4 1 0.000000662 -0.000003467 0.000003772 5 1 0.000003007 -0.000002983 -0.000007285 6 6 -0.000013738 0.000023109 -0.000027859 7 1 -0.000002569 -0.000015128 -0.000011588 8 1 0.000003085 0.000001040 -0.000002452 9 6 -0.000054895 -0.000001218 0.000018918 10 1 0.000003476 -0.000001374 0.000000908 11 6 0.000020811 0.000004145 0.000014005 12 1 0.000001171 -0.000008643 0.000009159 13 1 -0.000003202 0.000013709 0.000009287 14 6 0.000027416 0.000006616 -0.000036004 15 1 0.000001506 -0.000001128 -0.000005137 16 1 0.000004058 0.000002132 -0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054895 RMS 0.000014289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030594 RMS 0.000008045 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 --- -0.05900 0.00498 0.00893 0.01171 0.01356 Eigenvalues --- 0.01529 0.01677 0.01846 0.02652 0.03341 Eigenvalues --- 0.03582 0.03681 0.03923 0.04383 0.04911 Eigenvalues --- 0.05354 0.05858 0.06271 0.06525 0.07037 Eigenvalues --- 0.07754 0.08168 0.08720 0.09802 0.13778 Eigenvalues --- 0.14482 0.14677 0.16418 0.32640 0.34844 Eigenvalues --- 0.35765 0.36270 0.36409 0.38737 0.38939 Eigenvalues --- 0.39296 0.39362 0.39553 0.39684 0.44892 Eigenvalues --- 0.51392 0.54382 Eigenvectors required to have negative eigenvalues: R11 R6 D13 D22 A9 1 -0.47166 0.46241 0.17285 0.16534 0.15013 R12 R2 R3 D39 R15 1 -0.14957 -0.14014 0.13967 0.13953 -0.13926 Angle between quadratic step and forces= 57.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021997 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R3 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81814 0.00001 0.00000 -0.00007 -0.00007 3.81806 R7 4.52080 0.00000 0.00000 -0.00010 -0.00010 4.52070 R8 4.81095 0.00000 0.00000 -0.00034 -0.00034 4.81060 R9 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 3.81808 0.00000 0.00000 -0.00002 -0.00002 3.81806 R12 4.81058 0.00001 0.00000 0.00002 0.00002 4.81060 R13 2.03303 0.00000 0.00000 0.00003 0.00003 2.03306 R14 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R15 2.62527 0.00002 0.00000 0.00006 0.00006 2.62534 R16 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A2 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A3 2.10321 -0.00001 0.00000 -0.00007 -0.00007 2.10314 A4 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07707 A5 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A6 1.77747 0.00001 0.00000 0.00015 0.00015 1.77762 A7 1.98658 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A8 1.75522 0.00000 0.00000 0.00006 0.00006 1.75528 A9 1.27432 0.00001 0.00000 0.00019 0.00019 1.27451 A10 2.07488 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A11 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A12 1.77750 0.00002 0.00000 0.00012 0.00012 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.68308 0.00000 0.00000 0.00008 0.00008 1.68316 A15 1.75532 -0.00001 0.00000 -0.00004 -0.00004 1.75528 A16 1.27460 0.00000 0.00000 -0.00009 -0.00009 1.27451 A17 2.06302 -0.00002 0.00000 -0.00019 -0.00019 2.06283 A18 2.06302 -0.00002 0.00000 -0.00019 -0.00019 2.06283 A19 2.10283 0.00003 0.00000 0.00031 0.00031 2.10314 A20 1.77773 -0.00002 0.00000 -0.00011 -0.00011 1.77762 A21 1.75537 0.00000 0.00000 -0.00009 -0.00009 1.75528 A22 1.68302 0.00001 0.00000 0.00014 0.00014 1.68316 A23 2.07709 0.00001 0.00000 -0.00002 -0.00002 2.07707 A24 2.07464 0.00000 0.00000 0.00011 0.00011 2.07474 A25 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98651 A26 1.21358 0.00000 0.00000 0.00005 0.00005 1.21363 A27 1.77754 -0.00001 0.00000 0.00008 0.00008 1.77762 A28 1.68322 0.00000 0.00000 -0.00006 -0.00006 1.68316 A29 1.75520 0.00001 0.00000 0.00008 0.00008 1.75528 A30 1.57927 -0.00001 0.00000 0.00026 0.00026 1.57954 A31 2.14100 0.00000 0.00000 -0.00008 -0.00008 2.14092 A32 2.07468 0.00000 0.00000 0.00006 0.00006 2.07474 A33 2.07718 0.00001 0.00000 -0.00011 -0.00011 2.07708 A34 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -0.31568 0.00000 0.00000 0.00011 0.00011 -0.31556 D2 -2.87136 0.00000 0.00000 0.00033 0.00033 -2.87103 D3 1.59199 0.00000 0.00000 0.00026 0.00026 1.59224 D4 -3.10272 -0.00001 0.00000 0.00004 0.00004 -3.10268 D5 0.62478 0.00000 0.00000 0.00026 0.00026 0.62503 D6 -1.19506 0.00000 0.00000 0.00019 0.00019 -1.19487 D7 2.87117 -0.00001 0.00000 -0.00013 -0.00013 2.87103 D8 0.31552 0.00000 0.00000 0.00004 0.00004 0.31556 D9 -1.59224 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D10 -0.62497 -0.00001 0.00000 -0.00006 -0.00006 -0.62503 D11 3.10257 0.00001 0.00000 0.00011 0.00011 3.10268 D12 1.19481 0.00000 0.00000 0.00006 0.00006 1.19487 D13 -2.24443 -0.00001 0.00000 -0.00003 -0.00003 -2.24446 D14 1.45412 0.00000 0.00000 0.00018 0.00018 1.45430 D15 0.95994 -0.00001 0.00000 -0.00044 -0.00044 0.95950 D16 -1.15789 -0.00001 0.00000 -0.00050 -0.00050 -1.15839 D17 3.10502 -0.00001 0.00000 -0.00049 -0.00049 3.10453 D18 3.10496 -0.00001 0.00000 -0.00043 -0.00043 3.10453 D19 0.98714 0.00000 0.00000 -0.00049 -0.00049 0.98664 D20 -1.03314 0.00000 0.00000 -0.00048 -0.00048 -1.03362 D21 -2.17525 -0.00001 0.00000 -0.00053 -0.00053 -2.17578 D22 2.24427 0.00002 0.00000 0.00019 0.00019 2.24446 D23 -1.45434 0.00001 0.00000 0.00004 0.00004 -1.45430 D24 0.37080 0.00000 0.00000 0.00003 0.00003 0.37084 D25 -0.95943 0.00001 0.00000 -0.00007 -0.00007 -0.95950 D26 -3.10456 0.00001 0.00000 0.00003 0.00003 -3.10453 D27 1.15833 0.00001 0.00000 0.00006 0.00006 1.15839 D28 1.15855 0.00000 0.00000 -0.00016 -0.00015 1.15839 D29 -0.98658 0.00000 0.00000 -0.00006 -0.00006 -0.98664 D30 -3.00687 0.00000 0.00000 -0.00003 -0.00003 -3.00690 D31 -3.10439 0.00000 0.00000 -0.00014 -0.00014 -3.10453 D32 1.03367 0.00000 0.00000 -0.00005 -0.00005 1.03362 D33 -0.98663 0.00000 0.00000 -0.00001 -0.00001 -0.98664 D34 -0.80626 0.00000 0.00000 -0.00005 -0.00005 -0.80631 D35 -1.59228 0.00000 0.00000 0.00003 0.00003 -1.59224 D36 0.31572 -0.00001 0.00000 -0.00016 -0.00016 0.31556 D37 2.87114 0.00000 0.00000 -0.00011 -0.00011 2.87103 D38 1.19508 -0.00001 0.00000 -0.00021 -0.00021 1.19487 D39 3.10308 -0.00002 0.00000 -0.00040 -0.00040 3.10268 D40 -0.62468 -0.00001 0.00000 -0.00035 -0.00035 -0.62503 D41 1.59212 0.00000 0.00000 0.00013 0.00013 1.59224 D42 1.17106 0.00000 0.00000 0.00002 0.00002 1.17108 D43 -2.87116 -0.00001 0.00000 0.00013 0.00013 -2.87103 D44 -0.31558 0.00000 0.00000 0.00002 0.00002 -0.31556 D45 -1.19525 0.00001 0.00000 0.00037 0.00037 -1.19487 D46 -1.61630 0.00001 0.00000 0.00026 0.00026 -1.61604 D47 0.62466 0.00000 0.00000 0.00037 0.00037 0.62503 D48 -3.10294 0.00001 0.00000 0.00026 0.00026 -3.10268 D49 0.38262 0.00000 0.00000 0.00000 0.00000 0.38262 D50 -1.53778 0.00001 0.00000 0.00020 0.00020 -1.53758 D51 2.16189 0.00001 0.00000 0.00010 0.00010 2.16199 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-4.100891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3923 -DE/DX = 0.0 ! ! R8 R(5,16) 2.5458 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R12 R(7,12) 2.5457 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1891 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1885 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5051 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0111 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8729 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8418 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8225 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.567 -DE/DX = 0.0 ! ! A9 A(3,5,16) 73.013 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.882 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0051 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8434 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4332 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5727 -DE/DX = 0.0 ! ! A16 A(6,7,12) 73.029 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.2022 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.2022 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4831 -DE/DX = 0.0 ! ! A20 A(6,11,9) 101.8565 -DE/DX = 0.0 ! ! A21 A(6,11,12) 100.5756 -DE/DX = 0.0 ! ! A22 A(6,11,13) 96.4298 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0087 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.868 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8218 -DE/DX = 0.0 ! ! A26 A(7,12,11) 69.5332 -DE/DX = 0.0 ! ! A27 A(3,14,9) 101.8456 -DE/DX = 0.0 ! ! A28 A(3,14,15) 96.4414 -DE/DX = 0.0 ! ! A29 A(3,14,16) 100.5657 -DE/DX = 0.0 ! ! A30 A(5,14,9) 90.4857 -DE/DX = 0.0 ! ! A31 A(5,14,15) 122.6703 -DE/DX = 0.0 ! ! A32 A(9,14,15) 118.8705 -DE/DX = 0.0 ! ! A33 A(9,14,16) 119.0136 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8197 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.087 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.517 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.214 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.773 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.797 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.472 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.5059 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0782 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2284 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.808 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7643 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4577 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) -128.5966 -DE/DX = 0.0 ! ! D14 D(4,3,5,16) 83.3151 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 55.0002 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -66.3422 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 177.9047 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) 177.9011 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 56.5587 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -59.1943 -DE/DX = 0.0 ! ! D21 D(3,5,14,16) -124.6328 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) 128.5874 -DE/DX = 0.0 ! ! D23 D(8,6,7,12) -83.3275 -DE/DX = 0.0 ! ! D24 D(11,6,7,12) 21.2454 -DE/DX = 0.0 ! ! D25 D(1,6,11,9) -54.9715 -DE/DX = 0.0 ! ! D26 D(1,6,11,12) -177.8781 -DE/DX = 0.0 ! ! D27 D(1,6,11,13) 66.3674 -DE/DX = 0.0 ! ! D28 D(7,6,11,9) 66.3799 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -56.5267 -DE/DX = 0.0 ! ! D30 D(7,6,11,13) -172.2811 -DE/DX = 0.0 ! ! D31 D(8,6,11,9) -177.8685 -DE/DX = 0.0 ! ! D32 D(8,6,11,12) 59.2248 -DE/DX = 0.0 ! ! D33 D(8,6,11,13) -56.5296 -DE/DX = 0.0 ! ! D34 D(6,7,12,11) -46.1954 -DE/DX = 0.0 ! ! D35 D(10,9,11,6) -91.2308 -DE/DX = 0.0 ! ! D36 D(10,9,11,12) 18.0894 -DE/DX = 0.0 ! ! D37 D(10,9,11,13) 164.5044 -DE/DX = 0.0 ! ! D38 D(14,9,11,6) 68.4732 -DE/DX = 0.0 ! ! D39 D(14,9,11,12) 177.7934 -DE/DX = 0.0 ! ! D40 D(14,9,11,13) -35.7917 -DE/DX = 0.0 ! ! D41 D(10,9,14,3) 91.2215 -DE/DX = 0.0 ! ! D42 D(10,9,14,5) 67.0969 -DE/DX = 0.0 ! ! D43 D(10,9,14,15) -164.5056 -DE/DX = 0.0 ! ! D44 D(10,9,14,16) -18.0816 -DE/DX = 0.0 ! ! D45 D(11,9,14,3) -68.4825 -DE/DX = 0.0 ! ! D46 D(11,9,14,5) -92.6071 -DE/DX = 0.0 ! ! D47 D(11,9,14,15) 35.7904 -DE/DX = 0.0 ! ! D48 D(11,9,14,16) -177.7856 -DE/DX = 0.0 ! ! D49 D(6,11,12,7) 21.9225 -DE/DX = 0.0 ! ! D50 D(9,11,12,7) -88.1081 -DE/DX = 0.0 ! ! D51 D(13,11,12,7) 123.8669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|HS3911|12-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,2.7140337561,-0.3810433308,-0.0370078309|H,1. 6870372735,-0.7008551217,-0.0586963555|C,3.2951577682,0.0411627503,-1. 2261615574|H,2.8315756362,-0.229851586,-2.1585789221|H,4.3649760499,0. 1216908366,-1.2807649685|C,3.2602939292,-0.0103972217,1.1854475359|H,4 .328037816,0.0669350702,1.2745621622|H,2.7699569585,-0.3206647629,2.09 15781983|C,3.466819816,2.3969051159,0.0330694281|H,4.4937385885,2.7169 026598,0.0545431734|C,2.8856964666,1.9746757173,1.2222364045|H,3.34920 82161,2.2458600788,2.1546298558|H,1.8158683261,1.8942235747,1.27677410 59|C,2.9200964611,2.0261706536,-1.1890689582|H,1.8523080241,1.94873690 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