Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1228. 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. 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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 29-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\chair_reopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) scrf=check geom=(co nnectivity) ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,140=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=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- chair_reopt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2652 1.41479 -0.00002 H 1.26375 1.81526 -0.00007 C -0.2652 0.97494 1.20637 H 0.18778 1.30243 2.1258 H -1.32449 0.81163 1.2788 C -0.26528 0.97494 -1.20636 H -1.32455 0.81152 -1.27868 H 0.18763 1.30238 -2.12583 C -0.2652 -1.41479 -0.00002 H -1.26375 -1.81526 -0.00007 C 0.2652 -0.97494 1.20637 H -0.18778 -1.30243 2.1258 H 1.32449 -0.81163 1.2788 C 0.26528 -0.97494 -1.20636 H 1.32455 -0.81152 -1.27868 H -0.18763 -1.30238 -2.12583 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. The following ModRedundant input section has been read: B 6 14 D B 3 11 D 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) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1788 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1774 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5297 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0064 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8903 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8463 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8146 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5552 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4379 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8905 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0083 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8438 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4367 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.552 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1788 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1774 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5297 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8463 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5552 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4379 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0064 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8903 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8146 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8438 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4367 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.552 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8905 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0083 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8163 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0508 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4869 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.237 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7444 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8195 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4566 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4932 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0495 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2336 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8129 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7434 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4603 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9434 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8364 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.4189 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8364 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2705 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4741 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.4189 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.4741 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2187 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9529 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.4086 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8459 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.4086 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.2299 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4844 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.8459 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4844 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.261 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.237 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0508 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4869 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4566 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7444 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8195 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2336 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4932 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0495 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4603 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8129 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7434 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265199 1.414788 -0.000019 2 1 0 1.263748 1.815259 -0.000069 3 6 0 -0.265199 0.974942 1.206373 4 1 0 0.187781 1.302426 2.125798 5 1 0 -1.324489 0.811627 1.278804 6 6 0 -0.265277 0.974936 -1.206356 7 1 0 -1.324552 0.811518 -1.278683 8 1 0 0.187625 1.302380 -2.125834 9 6 0 -0.265199 -1.414788 -0.000019 10 1 0 -1.263748 -1.815259 -0.000069 11 6 0 0.265199 -0.974942 1.206373 12 1 0 -0.187781 -1.302426 2.125798 13 1 0 1.324489 -0.811627 1.278804 14 6 0 0.265277 -0.974936 -1.206356 15 1 0 1.324552 -0.811518 -1.278683 16 1 0 -0.187625 -1.302380 -2.125834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389305 2.121159 0.000000 4 H 2.130192 2.437214 1.076001 0.000000 5 H 2.127510 3.056430 1.074250 1.801456 0.000000 6 C 1.389289 2.121129 2.412729 3.378722 2.706404 7 H 2.127493 3.056411 2.706370 3.757477 2.557487 8 H 2.130198 2.437204 3.378738 4.251632 3.757511 9 C 2.878858 3.573637 2.676974 3.479589 2.777482 10 H 3.573637 4.423675 3.199660 4.043044 2.922283 11 C 2.676974 3.199660 2.020735 2.457181 2.392526 12 H 3.479589 4.043044 2.457181 2.631787 2.545334 13 H 2.777482 2.922283 2.392526 2.545334 3.106773 14 C 2.676944 3.199572 3.147172 4.036785 3.448939 15 H 2.777346 2.922073 3.448804 4.165513 4.024023 16 H 3.479532 4.042899 4.036808 5.000232 4.165699 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076002 1.801469 0.000000 9 C 2.676944 2.777346 3.479532 0.000000 10 H 3.199572 2.922073 4.042899 1.075861 0.000000 11 C 3.147172 3.448804 4.036808 1.389305 2.121159 12 H 4.036785 4.165513 5.000232 2.130192 2.437214 13 H 3.448939 4.024023 4.165699 2.127510 3.056430 14 C 2.020764 2.392531 2.457161 1.389289 2.121129 15 H 2.392531 3.106766 2.545355 2.127493 3.056411 16 H 2.457161 2.545355 2.631651 2.130198 2.437204 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074250 1.801456 0.000000 14 C 2.412729 3.378722 2.706404 0.000000 15 H 2.706370 3.757477 2.557487 1.074244 0.000000 16 H 3.378738 4.251632 3.757511 1.076002 1.801469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265199 1.414788 -0.000019 2 1 0 1.263748 1.815259 -0.000069 3 6 0 -0.265199 0.974942 1.206373 4 1 0 0.187781 1.302426 2.125798 5 1 0 -1.324489 0.811627 1.278804 6 6 0 -0.265277 0.974936 -1.206356 7 1 0 -1.324552 0.811518 -1.278683 8 1 0 0.187625 1.302380 -2.125834 9 6 0 -0.265199 -1.414788 -0.000019 10 1 0 -1.263748 -1.815259 -0.000069 11 6 0 0.265199 -0.974942 1.206373 12 1 0 -0.187781 -1.302426 2.125798 13 1 0 1.324489 -0.811627 1.278804 14 6 0 0.265277 -0.974936 -1.206356 15 1 0 1.324552 -0.811518 -1.278683 16 1 0 -0.187625 -1.302380 -2.125834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895569 4.0334557 2.4711514 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7446143619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554477248 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.34D-01 2.09D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.51D-02 7.26D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.05D-04 2.96D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.63D-06 2.74D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.28D-09 1.09D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.85D-12 5.46D-07. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.15D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 148 with 27 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) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18066 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47455 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36274 -0.35919 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19864 Alpha virt. eigenvalues -- 0.00319 0.05031 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14411 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36218 0.36527 0.50416 0.50723 0.51349 Alpha virt. eigenvalues -- 0.52530 0.57456 0.57514 0.60771 0.63211 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67286 0.73326 0.75329 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95382 Alpha virt. eigenvalues -- 0.96016 0.97166 0.99104 1.07676 1.17187 Alpha virt. eigenvalues -- 1.18946 1.22737 1.23551 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41915 1.54310 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74792 1.79716 1.81752 1.90168 Alpha virt. eigenvalues -- 1.99368 2.02579 2.04819 2.07404 2.08750 Alpha virt. eigenvalues -- 2.10229 2.24485 2.27046 2.27315 2.27740 Alpha virt. eigenvalues -- 2.30172 2.30980 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60279 2.60510 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89769 4.17395 4.27044 4.28230 4.41839 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786196 0.379937 0.566691 -0.028260 -0.033445 0.566716 2 H 0.379937 0.617860 -0.054915 -0.007563 0.005998 -0.054917 3 C 0.566691 -0.054915 5.088277 0.362200 0.377029 -0.046245 4 H -0.028260 -0.007563 0.362200 0.574622 -0.042453 0.005822 5 H -0.033445 0.005998 0.377029 -0.042453 0.571776 -0.009260 6 C 0.566716 -0.054917 -0.046245 0.005822 -0.009260 5.088283 7 H -0.033447 0.005998 -0.009260 -0.000096 0.005311 0.377030 8 H -0.028259 -0.007563 0.005822 -0.000231 -0.000096 0.362200 9 C -0.052456 -0.000375 -0.038310 0.001938 -0.006972 -0.038310 10 H -0.000375 0.000027 -0.001117 -0.000045 0.001549 -0.001119 11 C -0.038310 -0.001117 0.137318 -0.008699 -0.020606 -0.023382 12 H 0.001938 -0.000045 -0.008699 -0.000770 -0.002028 0.000595 13 H -0.006972 0.001549 -0.020606 -0.002028 0.002257 -0.000202 14 C -0.038310 -0.001119 -0.023382 0.000595 -0.000202 0.137286 15 H -0.006973 0.001549 -0.000202 -0.000044 0.000080 -0.020606 16 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008698 7 8 9 10 11 12 1 C -0.033447 -0.028259 -0.052456 -0.000375 -0.038310 0.001938 2 H 0.005998 -0.007563 -0.000375 0.000027 -0.001117 -0.000045 3 C -0.009260 0.005822 -0.038310 -0.001117 0.137318 -0.008699 4 H -0.000096 -0.000231 0.001938 -0.000045 -0.008699 -0.000770 5 H 0.005311 -0.000096 -0.006972 0.001549 -0.020606 -0.002028 6 C 0.377030 0.362200 -0.038310 -0.001119 -0.023382 0.000595 7 H 0.571775 -0.042452 -0.006973 0.001549 -0.000202 -0.000044 8 H -0.042452 0.574618 0.001938 -0.000045 0.000595 -0.000002 9 C -0.006973 0.001938 4.786196 0.379937 0.566691 -0.028260 10 H 0.001549 -0.000045 0.379937 0.617860 -0.054915 -0.007563 11 C -0.000202 0.000595 0.566691 -0.054915 5.088277 0.362200 12 H -0.000044 -0.000002 -0.028260 -0.007563 0.362200 0.574622 13 H 0.000080 -0.000044 -0.033445 0.005998 0.377029 -0.042453 14 C -0.020606 -0.008698 0.566716 -0.054917 -0.046245 0.005822 15 H 0.002257 -0.002028 -0.033447 0.005998 -0.009260 -0.000096 16 H -0.002028 -0.000771 -0.028259 -0.007563 0.005822 -0.000231 13 14 15 16 1 C -0.006972 -0.038310 -0.006973 0.001938 2 H 0.001549 -0.001119 0.001549 -0.000045 3 C -0.020606 -0.023382 -0.000202 0.000595 4 H -0.002028 0.000595 -0.000044 -0.000002 5 H 0.002257 -0.000202 0.000080 -0.000044 6 C -0.000202 0.137286 -0.020606 -0.008698 7 H 0.000080 -0.020606 0.002257 -0.002028 8 H -0.000044 -0.008698 -0.002028 -0.000771 9 C -0.033445 0.566716 -0.033447 -0.028259 10 H 0.005998 -0.054917 0.005998 -0.007563 11 C 0.377029 -0.046245 -0.009260 0.005822 12 H -0.042453 0.005822 -0.000096 -0.000231 13 H 0.571776 -0.009260 0.005311 -0.000096 14 C -0.009260 5.088283 0.377030 0.362200 15 H 0.005311 0.377030 0.571775 -0.042452 16 H -0.000096 0.362200 -0.042452 0.574618 Mulliken charges: 1 1 C -0.036608 2 H 0.114741 3 C -0.335194 4 H 0.145016 5 H 0.151108 6 C -0.335191 7 H 0.151109 8 H 0.145019 9 C -0.036608 10 H 0.114741 11 C -0.335194 12 H 0.145016 13 H 0.151108 14 C -0.335191 15 H 0.151109 16 H 0.145019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078133 3 C -0.039070 6 C -0.039064 9 C 0.078133 11 C -0.039070 14 C -0.039064 APT charges: 1 1 C -0.409762 2 H 0.421597 3 C -0.870120 4 H 0.496843 5 H 0.367348 6 C -0.870068 7 H 0.367319 8 H 0.496843 9 C -0.409762 10 H 0.421597 11 C -0.870120 12 H 0.496843 13 H 0.367348 14 C -0.870068 15 H 0.367319 16 H 0.496843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011835 3 C -0.005928 6 C -0.005906 9 C 0.011835 11 C -0.005928 14 C -0.005906 Electronic spatial extent (au): = 567.6704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1674 YY= -42.1723 ZZ= -35.4615 XY= 1.7580 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7663 YY= -4.2386 ZZ= 2.4722 XY= 1.7580 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0009 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.8184 YYYY= -385.3741 ZZZZ= -312.5134 XXXY= 2.6371 XXXZ= 0.0000 YYYX= 11.8174 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1354 XXZZ= -69.2128 YYZZ= -110.8926 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8918 N-N= 2.317446143619D+02 E-N=-1.005883916815D+03 KE= 2.325119320716D+02 Symmetry A KE= 1.167752341618D+02 Symmetry B KE= 1.157366979099D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.345 11.183 124.155 0.000 0.000 121.011 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.004206318 0.008987879 0.000001663 2 1 0.009804051 0.002661064 0.000001249 3 6 0.004246764 -0.005799000 0.002100016 4 1 0.002713685 0.003776200 0.008003993 5 1 -0.009230914 -0.000785444 0.001029013 6 6 0.004248465 -0.005792977 -0.002102001 7 1 -0.009234628 -0.000785672 -0.001030784 8 1 0.002711779 0.003777858 -0.008003150 9 6 0.004206318 -0.008987879 0.000001663 10 1 -0.009804051 -0.002661064 0.000001249 11 6 -0.004246764 0.005799000 0.002100016 12 1 -0.002713685 -0.003776200 0.008003993 13 1 0.009230914 0.000785444 0.001029013 14 6 -0.004248465 0.005792977 -0.002102001 15 1 0.009234628 0.000785672 -0.001030784 16 1 -0.002711779 -0.003777858 -0.008003150 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804051 RMS 0.005240004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012585058 RMS 0.004207804 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03851 0.00491 0.00823 0.00998 0.01195 Eigenvalues --- 0.01535 0.02511 0.02619 0.03857 0.03978 Eigenvalues --- 0.04158 0.04303 0.05333 0.05408 0.05422 Eigenvalues --- 0.05606 0.05684 0.05844 0.06158 0.06832 Eigenvalues --- 0.06982 0.07277 0.08288 0.10897 0.11938 Eigenvalues --- 0.13780 0.14638 0.15273 0.37521 0.37936 Eigenvalues --- 0.38058 0.38167 0.38193 0.38305 0.38312 Eigenvalues --- 0.38600 0.38672 0.38733 0.38940 0.45586 Eigenvalues --- 0.49273 0.51977 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D4 1 0.56451 -0.56448 -0.11327 -0.11327 -0.11326 D35 D8 D39 D1 D32 1 -0.11326 -0.11037 -0.11037 -0.11036 -0.11036 RFO step: Lambda0=4.002907450D-10 Lambda=-4.47846443D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614203 RMS(Int)= 0.00045852 Iteration 2 RMS(Cart)= 0.00033484 RMS(Int)= 0.00027658 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027658 ClnCor: largest displacement from symmetrization is 3.50D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01010 0.00000 0.02606 0.02606 2.05914 R2 2.62541 0.01258 0.00000 0.02826 0.02826 2.65367 R3 2.62538 0.01259 0.00000 0.02829 0.02829 2.65366 R4 2.03335 0.00913 0.00000 0.02413 0.02413 2.05748 R5 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R6 3.81864 0.00277 0.00000 -0.04484 -0.04484 3.77380 R7 2.03003 0.00929 0.00000 0.02478 0.02478 2.05480 R8 2.03335 0.00913 0.00000 0.02413 0.02413 2.05748 R9 3.81869 0.00278 0.00000 -0.04490 -0.04490 3.77379 R10 2.03308 0.01010 0.00000 0.02606 0.02606 2.05914 R11 2.62541 0.01258 0.00000 0.02826 0.02826 2.65367 R12 2.62538 0.01259 0.00000 0.02829 0.02829 2.65366 R13 2.03335 0.00913 0.00000 0.02413 0.02413 2.05748 R14 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R15 2.03003 0.00929 0.00000 0.02478 0.02478 2.05480 R16 2.03335 0.00913 0.00000 0.02413 0.02413 2.05748 A1 2.06261 -0.00024 0.00000 -0.00618 -0.00656 2.05605 A2 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A3 2.10364 0.00015 0.00000 -0.00468 -0.00532 2.09832 A4 2.07705 0.00003 0.00000 -0.00687 -0.00757 2.06948 A5 2.07503 -0.00031 0.00000 -0.01077 -0.01130 2.06373 A6 1.77755 0.00059 0.00000 0.02113 0.02112 1.79868 A7 1.98644 -0.00041 0.00000 -0.01474 -0.01528 1.97116 A8 1.75502 0.00087 0.00000 0.02450 0.02448 1.77950 A9 1.68316 -0.00027 0.00000 0.01169 0.01182 1.69498 A10 2.07503 -0.00031 0.00000 -0.01078 -0.01131 2.06372 A11 2.07709 0.00003 0.00000 -0.00689 -0.00760 2.06949 A12 1.77751 0.00059 0.00000 0.02115 0.02115 1.79866 A13 1.98647 -0.00041 0.00000 -0.01477 -0.01531 1.97116 A14 1.68314 -0.00027 0.00000 0.01172 0.01185 1.69498 A15 1.75496 0.00087 0.00000 0.02455 0.02453 1.77950 A16 2.06261 -0.00024 0.00000 -0.00618 -0.00656 2.05605 A17 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A18 2.10364 0.00015 0.00000 -0.00468 -0.00532 2.09832 A19 1.77755 0.00059 0.00000 0.02113 0.02112 1.79868 A20 1.75502 0.00087 0.00000 0.02450 0.02448 1.77950 A21 1.68316 -0.00027 0.00000 0.01169 0.01182 1.69498 A22 2.07705 0.00003 0.00000 -0.00687 -0.00757 2.06948 A23 2.07503 -0.00031 0.00000 -0.01077 -0.01130 2.06373 A24 1.98644 -0.00041 0.00000 -0.01474 -0.01528 1.97116 A25 1.77751 0.00059 0.00000 0.02115 0.02115 1.79866 A26 1.68314 -0.00027 0.00000 0.01172 0.01185 1.69498 A27 1.75496 0.00087 0.00000 0.02455 0.02453 1.77950 A28 2.07503 -0.00031 0.00000 -0.01078 -0.01131 2.06372 A29 2.07709 0.00003 0.00000 -0.00689 -0.00760 2.06949 A30 1.98647 -0.00041 0.00000 -0.01477 -0.01531 1.97116 D1 0.31505 0.00130 0.00000 0.05629 0.05608 0.37112 D2 2.87084 -0.00009 0.00000 -0.00793 -0.00775 2.86309 D3 -1.59239 -0.00016 0.00000 0.01537 0.01534 -1.57705 D4 3.10222 0.00023 0.00000 0.00153 0.00139 3.10362 D5 -0.62517 -0.00116 0.00000 -0.06268 -0.06243 -0.68760 D6 1.19479 -0.00123 0.00000 -0.03938 -0.03935 1.15545 D7 -2.87095 0.00009 0.00000 0.00800 0.00782 -2.86312 D8 -0.31502 -0.00130 0.00000 -0.05634 -0.05613 -0.37115 D9 1.59233 0.00016 0.00000 -0.01535 -0.01531 1.57701 D10 0.62505 0.00116 0.00000 0.06276 0.06251 0.68756 D11 -3.10221 -0.00023 0.00000 -0.00158 -0.00144 -3.10365 D12 -1.19486 0.00123 0.00000 0.03941 0.03937 -1.15548 D13 -0.95894 0.00064 0.00000 0.01187 0.01214 -0.94680 D14 -3.10383 0.00007 0.00000 0.00268 0.00271 -3.10112 D15 1.15923 0.00038 0.00000 0.00968 0.00984 1.16907 D16 -3.10383 0.00007 0.00000 0.00268 0.00271 -3.10112 D17 1.03447 -0.00050 0.00000 -0.00651 -0.00673 1.02774 D18 -0.98566 -0.00019 0.00000 0.00049 0.00041 -0.98525 D19 1.15923 0.00038 0.00000 0.00968 0.00984 1.16907 D20 -0.98566 -0.00019 0.00000 0.00049 0.00041 -0.98525 D21 -3.00578 0.00012 0.00000 0.00749 0.00755 -2.99824 D22 0.95911 -0.00064 0.00000 -0.01196 -0.01223 0.94688 D23 -1.15905 -0.00038 0.00000 -0.00977 -0.00994 -1.16898 D24 3.10400 -0.00007 0.00000 -0.00276 -0.00279 3.10121 D25 -1.15905 -0.00038 0.00000 -0.00977 -0.00994 -1.16898 D26 3.00598 -0.00012 0.00000 -0.00759 -0.00764 2.99833 D27 0.98584 0.00019 0.00000 -0.00058 -0.00050 0.98534 D28 3.10400 -0.00007 0.00000 -0.00276 -0.00279 3.10121 D29 0.98584 0.00019 0.00000 -0.00058 -0.00050 0.98534 D30 -1.03430 0.00050 0.00000 0.00643 0.00665 -1.02765 D31 -1.59239 -0.00016 0.00000 0.01537 0.01534 -1.57705 D32 0.31505 0.00130 0.00000 0.05629 0.05608 0.37112 D33 2.87084 -0.00009 0.00000 -0.00793 -0.00775 2.86309 D34 1.19479 -0.00123 0.00000 -0.03938 -0.03935 1.15545 D35 3.10222 0.00023 0.00000 0.00153 0.00139 3.10362 D36 -0.62517 -0.00116 0.00000 -0.06268 -0.06243 -0.68760 D37 1.59233 0.00016 0.00000 -0.01535 -0.01531 1.57701 D38 -2.87095 0.00009 0.00000 0.00800 0.00782 -2.86312 D39 -0.31502 -0.00130 0.00000 -0.05634 -0.05613 -0.37115 D40 -1.19486 0.00123 0.00000 0.03941 0.03937 -1.15548 D41 0.62505 0.00116 0.00000 0.06276 0.06251 0.68756 D42 -3.10221 -0.00023 0.00000 -0.00158 -0.00144 -3.10365 Item Value Threshold Converged? Maximum Force 0.012585 0.000450 NO RMS Force 0.004208 0.000300 NO Maximum Displacement 0.036443 0.001800 NO RMS Displacement 0.016002 0.001200 NO Predicted change in Energy=-2.365800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261909 1.432326 -0.000008 2 1 0 1.276725 1.829174 -0.000026 3 6 0 -0.258414 0.964486 1.217504 4 1 0 0.188940 1.317885 2.145083 5 1 0 -1.332815 0.816054 1.294776 6 6 0 -0.258450 0.964474 -1.217498 7 1 0 -1.332850 0.816008 -1.294718 8 1 0 0.188852 1.317878 -2.145099 9 6 0 -0.261909 -1.432326 -0.000008 10 1 0 -1.276725 -1.829174 -0.000026 11 6 0 0.258414 -0.964486 1.217504 12 1 0 -0.188940 -1.317885 2.145083 13 1 0 1.332815 -0.816054 1.294776 14 6 0 0.258450 -0.964474 -1.217498 15 1 0 1.332850 -0.816008 -1.294718 16 1 0 -0.188852 -1.317878 -2.145099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089651 0.000000 3 C 1.404260 2.141662 0.000000 4 H 2.149380 2.458899 1.088769 0.000000 5 H 2.144622 3.084254 1.087355 1.813999 0.000000 6 C 1.404258 2.141659 2.435001 3.410572 2.736386 7 H 2.144616 3.084252 2.736369 3.794727 2.589494 8 H 2.149384 2.458908 3.410577 4.290182 3.794739 9 C 2.912150 3.606214 2.688318 3.516865 2.806870 10 H 3.606214 4.461347 3.213078 4.080888 2.945656 11 C 2.688318 3.213078 1.997009 2.464639 2.389205 12 H 3.516865 4.080888 2.464639 2.662720 2.566158 13 H 2.806870 2.945656 2.389205 2.566158 3.125597 14 C 2.688298 3.213034 3.149169 4.064596 3.466111 15 H 2.806812 2.945567 3.466055 4.206455 4.058925 16 H 3.516849 4.080832 4.064618 5.049320 4.206549 6 7 8 9 10 6 C 0.000000 7 H 1.087354 0.000000 8 H 1.088769 1.814000 0.000000 9 C 2.688298 2.806812 3.516849 0.000000 10 H 3.213034 2.945567 4.080832 1.089651 0.000000 11 C 3.149169 3.466055 4.064618 1.404260 2.141662 12 H 4.064596 4.206455 5.049320 2.149380 2.458899 13 H 3.466111 4.058925 4.206549 2.144622 3.084254 14 C 1.997004 2.389208 2.464633 1.404258 2.141659 15 H 2.389208 3.125609 2.566193 2.144616 3.084252 16 H 2.464633 2.566193 2.662680 2.149384 2.458908 11 12 13 14 15 11 C 0.000000 12 H 1.088769 0.000000 13 H 1.087355 1.813999 0.000000 14 C 2.435001 3.410572 2.736386 0.000000 15 H 2.736369 3.794727 2.589494 1.087354 0.000000 16 H 3.410577 4.290182 3.794739 1.088769 1.814000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259820 1.432707 -0.000008 2 1 0 1.274056 1.831034 -0.000026 3 6 0 -0.259820 0.964108 1.217504 4 1 0 0.187018 1.318159 2.145083 5 1 0 -1.334004 0.814109 1.294776 6 6 0 -0.259856 0.964096 -1.217498 7 1 0 -1.334038 0.814064 -1.294718 8 1 0 0.186930 1.318152 -2.145100 9 6 0 -0.259820 -1.432707 -0.000008 10 1 0 -1.274056 -1.831034 -0.000026 11 6 0 0.259820 -0.964108 1.217504 12 1 0 -0.187018 -1.318159 2.145083 13 1 0 1.334004 -0.814109 1.294776 14 6 0 0.259856 -0.964096 -1.217498 15 1 0 1.334038 -0.814064 -1.294718 16 1 0 -0.186930 -1.318152 -2.145100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5174293 4.0185636 2.4437488 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1993821548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000833 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556904363 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000811912 0.001424099 0.000000947 2 1 0.000607964 -0.000118088 0.000000072 3 6 0.000749023 -0.001303928 0.000204487 4 1 0.000026596 0.000280282 0.000419061 5 1 -0.000505534 0.000130041 0.000152289 6 6 0.000749303 -0.001304254 -0.000204963 7 1 -0.000505943 0.000130244 -0.000153052 8 1 0.000026908 0.000280432 -0.000418842 9 6 0.000811912 -0.001424099 0.000000947 10 1 -0.000607964 0.000118088 0.000000072 11 6 -0.000749023 0.001303928 0.000204487 12 1 -0.000026596 -0.000280282 0.000419061 13 1 0.000505534 -0.000130041 0.000152289 14 6 -0.000749303 0.001304254 -0.000204963 15 1 0.000505943 -0.000130244 -0.000153052 16 1 -0.000026908 -0.000280432 -0.000418842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424099 RMS 0.000604847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853623 RMS 0.000268387 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03849 0.00491 0.00871 0.01045 0.01195 Eigenvalues --- 0.01538 0.02511 0.02619 0.03855 0.03976 Eigenvalues --- 0.04155 0.04307 0.05332 0.05405 0.05427 Eigenvalues --- 0.05603 0.05682 0.05842 0.06160 0.06828 Eigenvalues --- 0.06979 0.07275 0.08310 0.10889 0.11918 Eigenvalues --- 0.13766 0.14638 0.15263 0.37518 0.37936 Eigenvalues --- 0.37976 0.38167 0.38193 0.38296 0.38312 Eigenvalues --- 0.38520 0.38600 0.38672 0.38939 0.45582 Eigenvalues --- 0.49272 0.51547 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D4 1 0.56612 -0.56609 -0.11127 -0.11127 -0.11127 D35 D8 D39 D1 D32 1 -0.11127 -0.10808 -0.10808 -0.10807 -0.10807 RFO step: Lambda0=8.387839034D-13 Lambda=-1.32719417D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573384 RMS(Int)= 0.00006928 Iteration 2 RMS(Cart)= 0.00004995 RMS(Int)= 0.00004970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004970 ClnCor: largest displacement from symmetrization is 4.94D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00052 0.00000 0.00178 0.00178 2.06092 R2 2.65367 0.00085 0.00000 0.00503 0.00503 2.65870 R3 2.65366 0.00085 0.00000 0.00504 0.00504 2.65870 R4 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R5 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R6 3.77380 -0.00028 0.00000 -0.04568 -0.04568 3.72812 R7 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R8 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R9 3.77379 -0.00028 0.00000 -0.04567 -0.04567 3.72812 R10 2.05914 0.00052 0.00000 0.00178 0.00178 2.06092 R11 2.65367 0.00085 0.00000 0.00503 0.00503 2.65870 R12 2.65366 0.00085 0.00000 0.00504 0.00504 2.65870 R13 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R14 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R15 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R16 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 A1 2.05605 -0.00006 0.00000 -0.00237 -0.00244 2.05362 A2 2.05605 -0.00006 0.00000 -0.00236 -0.00243 2.05362 A3 2.09832 0.00003 0.00000 -0.00396 -0.00410 2.09423 A4 2.06948 0.00001 0.00000 -0.00449 -0.00457 2.06491 A5 2.06373 -0.00007 0.00000 -0.00409 -0.00422 2.05950 A6 1.79868 0.00009 0.00000 0.00857 0.00859 1.80726 A7 1.97116 -0.00009 0.00000 -0.00640 -0.00649 1.96466 A8 1.77950 0.00009 0.00000 0.00648 0.00648 1.78598 A9 1.69498 0.00005 0.00000 0.00912 0.00913 1.70411 A10 2.06372 -0.00007 0.00000 -0.00409 -0.00422 2.05950 A11 2.06949 0.00001 0.00000 -0.00450 -0.00458 2.06491 A12 1.79866 0.00009 0.00000 0.00858 0.00860 1.80726 A13 1.97116 -0.00009 0.00000 -0.00640 -0.00650 1.96466 A14 1.69498 0.00005 0.00000 0.00912 0.00913 1.70411 A15 1.77950 0.00009 0.00000 0.00648 0.00649 1.78598 A16 2.05605 -0.00006 0.00000 -0.00237 -0.00244 2.05362 A17 2.05605 -0.00006 0.00000 -0.00236 -0.00243 2.05362 A18 2.09832 0.00003 0.00000 -0.00396 -0.00410 2.09423 A19 1.79868 0.00009 0.00000 0.00857 0.00859 1.80726 A20 1.77950 0.00009 0.00000 0.00648 0.00648 1.78598 A21 1.69498 0.00005 0.00000 0.00912 0.00913 1.70411 A22 2.06948 0.00001 0.00000 -0.00449 -0.00457 2.06491 A23 2.06373 -0.00007 0.00000 -0.00409 -0.00422 2.05950 A24 1.97116 -0.00009 0.00000 -0.00640 -0.00649 1.96466 A25 1.79866 0.00009 0.00000 0.00858 0.00860 1.80726 A26 1.69498 0.00005 0.00000 0.00912 0.00913 1.70411 A27 1.77950 0.00009 0.00000 0.00648 0.00649 1.78598 A28 2.06372 -0.00007 0.00000 -0.00409 -0.00422 2.05950 A29 2.06949 0.00001 0.00000 -0.00450 -0.00458 2.06491 A30 1.97116 -0.00009 0.00000 -0.00640 -0.00650 1.96466 D1 0.37112 0.00025 0.00000 0.02035 0.02031 0.39143 D2 2.86309 -0.00002 0.00000 -0.00602 -0.00599 2.85709 D3 -1.57705 0.00007 0.00000 0.00866 0.00866 -1.56839 D4 3.10362 -0.00001 0.00000 -0.00345 -0.00347 3.10015 D5 -0.68760 -0.00027 0.00000 -0.02982 -0.02978 -0.71738 D6 1.15545 -0.00019 0.00000 -0.01514 -0.01513 1.14032 D7 -2.86312 0.00002 0.00000 0.00605 0.00602 -2.85710 D8 -0.37115 -0.00025 0.00000 -0.02033 -0.02029 -0.39144 D9 1.57701 -0.00007 0.00000 -0.00863 -0.00863 1.56839 D10 0.68756 0.00027 0.00000 0.02985 0.02981 0.71737 D11 -3.10365 0.00001 0.00000 0.00347 0.00349 -3.10016 D12 -1.15548 0.00019 0.00000 0.01517 0.01515 -1.14033 D13 -0.94680 0.00012 0.00000 0.00328 0.00330 -0.94350 D14 -3.10112 0.00003 0.00000 0.00205 0.00205 -3.09908 D15 1.16907 0.00008 0.00000 0.00454 0.00456 1.17363 D16 -3.10112 0.00003 0.00000 0.00205 0.00205 -3.09908 D17 1.02774 -0.00006 0.00000 0.00081 0.00080 1.02854 D18 -0.98525 -0.00001 0.00000 0.00330 0.00331 -0.98194 D19 1.16907 0.00008 0.00000 0.00454 0.00456 1.17363 D20 -0.98525 -0.00001 0.00000 0.00330 0.00331 -0.98194 D21 -2.99824 0.00005 0.00000 0.00580 0.00582 -2.99241 D22 0.94688 -0.00012 0.00000 -0.00335 -0.00336 0.94352 D23 -1.16898 -0.00008 0.00000 -0.00461 -0.00463 -1.17362 D24 3.10121 -0.00003 0.00000 -0.00211 -0.00211 3.09909 D25 -1.16898 -0.00008 0.00000 -0.00461 -0.00463 -1.17362 D26 2.99833 -0.00005 0.00000 -0.00587 -0.00590 2.99243 D27 0.98534 0.00001 0.00000 -0.00338 -0.00338 0.98196 D28 3.10121 -0.00003 0.00000 -0.00211 -0.00211 3.09909 D29 0.98534 0.00001 0.00000 -0.00338 -0.00338 0.98196 D30 -1.02765 0.00006 0.00000 -0.00088 -0.00086 -1.02852 D31 -1.57705 0.00007 0.00000 0.00866 0.00866 -1.56839 D32 0.37112 0.00025 0.00000 0.02035 0.02031 0.39143 D33 2.86309 -0.00002 0.00000 -0.00602 -0.00599 2.85709 D34 1.15545 -0.00019 0.00000 -0.01514 -0.01513 1.14032 D35 3.10362 -0.00001 0.00000 -0.00345 -0.00347 3.10015 D36 -0.68760 -0.00027 0.00000 -0.02982 -0.02978 -0.71738 D37 1.57701 -0.00007 0.00000 -0.00863 -0.00863 1.56839 D38 -2.86312 0.00002 0.00000 0.00605 0.00602 -2.85710 D39 -0.37115 -0.00025 0.00000 -0.02033 -0.02029 -0.39144 D40 -1.15548 0.00019 0.00000 0.01517 0.01515 -1.14033 D41 0.68756 0.00027 0.00000 0.02985 0.02981 0.71737 D42 -3.10365 0.00001 0.00000 0.00347 0.00349 -3.10016 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022202 0.001800 NO RMS Displacement 0.005727 0.001200 NO Predicted change in Energy=-6.719005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259401 1.432123 0.000000 2 1 0 1.276595 1.825453 -0.000004 3 6 0 -0.255563 0.952737 1.218374 4 1 0 0.189992 1.313193 2.145369 5 1 0 -1.332188 0.813743 1.298772 6 6 0 -0.255570 0.952734 -1.218371 7 1 0 -1.332195 0.813733 -1.298758 8 1 0 0.189974 1.313192 -2.145369 9 6 0 -0.259401 -1.432123 0.000000 10 1 0 -1.276595 -1.825453 -0.000004 11 6 0 0.255563 -0.952737 1.218374 12 1 0 -0.189992 -1.313193 2.145369 13 1 0 1.332188 -0.813743 1.298772 14 6 0 0.255570 -0.952734 -1.218371 15 1 0 1.332195 -0.813733 -1.298758 16 1 0 -0.189974 -1.313192 -2.145369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090592 0.000000 3 C 1.406924 2.143265 0.000000 4 H 2.149783 2.458808 1.089847 0.000000 5 H 2.145311 3.084821 1.088533 1.811962 0.000000 6 C 1.406924 2.143265 2.436745 3.412213 2.741246 7 H 2.145310 3.084821 2.741243 3.798489 2.597530 8 H 2.149784 2.458811 3.412213 4.290738 3.798491 9 C 2.910852 3.601539 2.678061 3.513022 2.807418 10 H 3.601539 4.455097 3.200827 4.074874 2.941983 11 C 2.678061 3.200827 1.972835 2.449093 2.376524 12 H 3.513022 4.074874 2.449093 2.653732 2.558357 13 H 2.807418 2.941983 2.376524 2.558357 3.122115 14 C 2.678056 3.200818 3.135252 4.056287 3.460841 15 H 2.807406 2.941965 3.460830 4.206002 4.061376 16 H 3.513019 4.074863 4.056292 5.045067 4.206021 6 7 8 9 10 6 C 0.000000 7 H 1.088533 0.000000 8 H 1.089847 1.811962 0.000000 9 C 2.678056 2.807406 3.513019 0.000000 10 H 3.200818 2.941965 4.074863 1.090592 0.000000 11 C 3.135252 3.460830 4.056292 1.406924 2.143265 12 H 4.056287 4.206002 5.045067 2.149783 2.458808 13 H 3.460841 4.061376 4.206021 2.145311 3.084821 14 C 1.972834 2.376524 2.449092 1.406924 2.143265 15 H 2.376524 3.122117 2.558365 2.145310 3.084821 16 H 2.449092 2.558365 2.653725 2.149784 2.458811 11 12 13 14 15 11 C 0.000000 12 H 1.089847 0.000000 13 H 1.088533 1.811962 0.000000 14 C 2.436745 3.412213 2.741246 0.000000 15 H 2.741243 3.798489 2.597530 1.088533 0.000000 16 H 3.412213 4.290738 3.798491 1.089847 1.811962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257096 1.432539 -0.000002 2 1 0 1.273655 1.827505 -0.000005 3 6 0 -0.257096 0.952324 1.218373 4 1 0 0.187878 1.313497 2.145367 5 1 0 -1.333496 0.811598 1.298771 6 6 0 -0.257103 0.952322 -1.218372 7 1 0 -1.333503 0.811588 -1.298759 8 1 0 0.187860 1.313497 -2.145370 9 6 0 -0.257096 -1.432539 -0.000002 10 1 0 -1.273655 -1.827505 -0.000005 11 6 0 0.257096 -0.952324 1.218373 12 1 0 -0.187878 -1.313497 2.145367 13 1 0 1.333496 -0.811598 1.298771 14 6 0 0.257103 -0.952322 -1.218372 15 1 0 1.333503 -0.811588 -1.298759 16 1 0 -0.187860 -1.313497 -2.145370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155383 4.0603726 2.4561518 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5365358637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000345 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980586 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000055622 0.000192737 -0.000000003 2 1 -0.000030853 -0.000061268 -0.000000003 3 6 0.000020370 -0.000196457 0.000161162 4 1 -0.000027629 -0.000005462 -0.000019877 5 1 0.000020167 0.000031308 0.000027817 6 6 0.000020417 -0.000196609 -0.000161048 7 1 0.000020172 0.000031425 -0.000027951 8 1 -0.000027544 -0.000005483 0.000019903 9 6 -0.000055622 -0.000192737 -0.000000003 10 1 0.000030853 0.000061268 -0.000000003 11 6 -0.000020370 0.000196457 0.000161162 12 1 0.000027629 0.000005462 -0.000019877 13 1 -0.000020167 -0.000031308 0.000027817 14 6 -0.000020417 0.000196609 -0.000161048 15 1 -0.000020172 -0.000031425 -0.000027951 16 1 0.000027544 0.000005483 0.000019903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196609 RMS 0.000086998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172702 RMS 0.000043893 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03848 0.00491 0.00776 0.01001 0.01195 Eigenvalues --- 0.01536 0.02510 0.02618 0.03853 0.03975 Eigenvalues --- 0.04153 0.04305 0.05331 0.05402 0.05427 Eigenvalues --- 0.05600 0.05680 0.05841 0.06161 0.06823 Eigenvalues --- 0.06976 0.07272 0.08311 0.10879 0.11897 Eigenvalues --- 0.13752 0.14629 0.15251 0.37515 0.37935 Eigenvalues --- 0.37976 0.38167 0.38193 0.38296 0.38312 Eigenvalues --- 0.38524 0.38600 0.38672 0.38939 0.45579 Eigenvalues --- 0.49271 0.51417 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D4 1 -0.56647 0.56645 0.11058 0.11058 0.11057 D35 D8 D39 D1 D32 1 0.11057 0.10724 0.10724 0.10722 0.10722 RFO step: Lambda0=2.006589339D-13 Lambda=-4.10950096D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135495 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06092 -0.00005 0.00000 -0.00011 -0.00011 2.06081 R2 2.65870 0.00017 0.00000 0.00105 0.00105 2.65976 R3 2.65870 0.00017 0.00000 0.00105 0.00105 2.65976 R4 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R5 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R6 3.72812 -0.00011 0.00000 -0.00975 -0.00975 3.71836 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R9 3.72812 -0.00011 0.00000 -0.00975 -0.00975 3.71836 R10 2.06092 -0.00005 0.00000 -0.00011 -0.00011 2.06081 R11 2.65870 0.00017 0.00000 0.00105 0.00105 2.65976 R12 2.65870 0.00017 0.00000 0.00105 0.00105 2.65976 R13 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R15 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R16 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.05362 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A2 2.05362 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A3 2.09423 0.00003 0.00000 -0.00063 -0.00064 2.09359 A4 2.06491 0.00002 0.00000 -0.00096 -0.00097 2.06394 A5 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05889 A6 1.80726 -0.00001 0.00000 0.00144 0.00144 1.80871 A7 1.96466 -0.00002 0.00000 -0.00124 -0.00125 1.96341 A8 1.78598 0.00000 0.00000 0.00103 0.00104 1.78702 A9 1.70411 0.00002 0.00000 0.00193 0.00193 1.70604 A10 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05889 A11 2.06491 0.00002 0.00000 -0.00097 -0.00097 2.06394 A12 1.80726 -0.00001 0.00000 0.00145 0.00145 1.80871 A13 1.96466 -0.00002 0.00000 -0.00124 -0.00125 1.96341 A14 1.70411 0.00002 0.00000 0.00193 0.00193 1.70604 A15 1.78598 0.00000 0.00000 0.00103 0.00103 1.78702 A16 2.05362 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A17 2.05362 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A18 2.09423 0.00003 0.00000 -0.00063 -0.00064 2.09359 A19 1.80726 -0.00001 0.00000 0.00144 0.00144 1.80871 A20 1.78598 0.00000 0.00000 0.00103 0.00104 1.78702 A21 1.70411 0.00002 0.00000 0.00193 0.00193 1.70604 A22 2.06491 0.00002 0.00000 -0.00096 -0.00097 2.06394 A23 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05889 A24 1.96466 -0.00002 0.00000 -0.00124 -0.00125 1.96341 A25 1.80726 -0.00001 0.00000 0.00145 0.00145 1.80871 A26 1.70411 0.00002 0.00000 0.00193 0.00193 1.70604 A27 1.78598 0.00000 0.00000 0.00103 0.00103 1.78702 A28 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05889 A29 2.06491 0.00002 0.00000 -0.00097 -0.00097 2.06394 A30 1.96466 -0.00002 0.00000 -0.00124 -0.00125 1.96341 D1 0.39143 0.00002 0.00000 0.00333 0.00333 0.39476 D2 2.85709 0.00000 0.00000 -0.00144 -0.00143 2.85566 D3 -1.56839 0.00002 0.00000 0.00154 0.00154 -1.56686 D4 3.10015 0.00000 0.00000 -0.00078 -0.00078 3.09937 D5 -0.71738 -0.00002 0.00000 -0.00554 -0.00554 -0.72292 D6 1.14032 0.00000 0.00000 -0.00257 -0.00257 1.13775 D7 -2.85710 0.00000 0.00000 0.00144 0.00144 -2.85566 D8 -0.39144 -0.00002 0.00000 -0.00332 -0.00332 -0.39476 D9 1.56839 -0.00002 0.00000 -0.00153 -0.00153 1.56686 D10 0.71737 0.00002 0.00000 0.00555 0.00555 0.72292 D11 -3.10016 0.00000 0.00000 0.00078 0.00079 -3.09937 D12 -1.14033 0.00000 0.00000 0.00258 0.00258 -1.13775 D13 -0.94350 0.00003 0.00000 0.00064 0.00064 -0.94286 D14 -3.09908 0.00001 0.00000 0.00066 0.00066 -3.09842 D15 1.17363 0.00002 0.00000 0.00112 0.00112 1.17475 D16 -3.09908 0.00001 0.00000 0.00066 0.00066 -3.09842 D17 1.02854 -0.00001 0.00000 0.00067 0.00067 1.02921 D18 -0.98194 0.00001 0.00000 0.00114 0.00114 -0.98080 D19 1.17363 0.00002 0.00000 0.00112 0.00112 1.17475 D20 -0.98194 0.00001 0.00000 0.00114 0.00114 -0.98080 D21 -2.99241 0.00002 0.00000 0.00160 0.00160 -2.99081 D22 0.94352 -0.00003 0.00000 -0.00066 -0.00066 0.94286 D23 -1.17362 -0.00002 0.00000 -0.00114 -0.00114 -1.17475 D24 3.09909 -0.00001 0.00000 -0.00067 -0.00067 3.09842 D25 -1.17362 -0.00002 0.00000 -0.00114 -0.00114 -1.17475 D26 2.99243 -0.00002 0.00000 -0.00162 -0.00162 2.99081 D27 0.98196 -0.00001 0.00000 -0.00115 -0.00115 0.98080 D28 3.09909 -0.00001 0.00000 -0.00067 -0.00067 3.09842 D29 0.98196 -0.00001 0.00000 -0.00115 -0.00115 0.98080 D30 -1.02852 0.00001 0.00000 -0.00069 -0.00069 -1.02921 D31 -1.56839 0.00002 0.00000 0.00154 0.00154 -1.56686 D32 0.39143 0.00002 0.00000 0.00333 0.00333 0.39476 D33 2.85709 0.00000 0.00000 -0.00144 -0.00143 2.85566 D34 1.14032 0.00000 0.00000 -0.00257 -0.00257 1.13775 D35 3.10015 0.00000 0.00000 -0.00078 -0.00078 3.09937 D36 -0.71738 -0.00002 0.00000 -0.00554 -0.00554 -0.72292 D37 1.56839 -0.00002 0.00000 -0.00153 -0.00153 1.56686 D38 -2.85710 0.00000 0.00000 0.00144 0.00144 -2.85566 D39 -0.39144 -0.00002 0.00000 -0.00332 -0.00332 -0.39476 D40 -1.14033 0.00000 0.00000 0.00258 0.00258 -1.13775 D41 0.71737 0.00002 0.00000 0.00555 0.00555 0.72292 D42 -3.10016 0.00000 0.00000 0.00078 0.00079 -3.09937 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004802 0.001800 NO RMS Displacement 0.001355 0.001200 NO Predicted change in Energy=-2.054716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258905 1.431619 0.000002 2 1 0 1.276277 1.824332 0.000002 3 6 0 -0.255074 0.950196 1.218634 4 1 0 0.190327 1.311862 2.145272 5 1 0 -1.331937 0.813087 1.299876 6 6 0 -0.255074 0.950196 -1.218630 7 1 0 -1.331938 0.813087 -1.299873 8 1 0 0.190327 1.311862 -2.145268 9 6 0 -0.258905 -1.431619 0.000002 10 1 0 -1.276277 -1.824332 0.000002 11 6 0 0.255074 -0.950196 1.218634 12 1 0 -0.190327 -1.311862 2.145272 13 1 0 1.331937 -0.813087 1.299876 14 6 0 0.255074 -0.950196 -1.218630 15 1 0 1.331938 -0.813087 -1.299873 16 1 0 -0.190327 -1.311862 -2.145268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 C 1.407482 2.143411 0.000000 4 H 2.149704 2.458474 1.089882 0.000000 5 H 2.145468 3.084651 1.088593 1.811286 0.000000 6 C 1.407482 2.143411 2.437264 3.412480 2.742500 7 H 2.145468 3.084651 2.742500 3.799353 2.599749 8 H 2.149704 2.458474 3.412480 4.290540 3.799353 9 C 2.909683 3.599722 2.675466 3.511507 2.807094 10 H 3.599722 4.452895 3.197800 4.072938 2.940876 11 C 2.675466 3.197800 1.967674 2.445354 2.373683 12 H 3.511507 4.072938 2.445354 2.651193 2.556048 13 H 2.807094 2.940876 2.373683 2.556048 3.121005 14 C 2.675466 3.197800 3.132410 4.054249 3.459862 15 H 2.807094 2.940876 3.459862 4.205675 4.061941 16 H 3.511507 4.072938 4.054249 5.043566 4.205675 6 7 8 9 10 6 C 0.000000 7 H 1.088593 0.000000 8 H 1.089882 1.811286 0.000000 9 C 2.675466 2.807094 3.511507 0.000000 10 H 3.197800 2.940876 4.072938 1.090536 0.000000 11 C 3.132410 3.459862 4.054249 1.407482 2.143411 12 H 4.054249 4.205675 5.043566 2.149704 2.458474 13 H 3.459862 4.061941 4.205675 2.145468 3.084651 14 C 1.967674 2.373683 2.445354 1.407482 2.143411 15 H 2.373683 3.121005 2.556048 2.145468 3.084651 16 H 2.445354 2.556048 2.651193 2.149704 2.458474 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088593 1.811286 0.000000 14 C 2.437264 3.412480 2.742500 0.000000 15 H 2.742500 3.799353 2.599749 1.088593 0.000000 16 H 3.412480 4.290540 3.799353 1.089882 1.811286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256602 1.432033 0.000000 2 1 0 1.273341 1.826382 0.000000 3 6 0 -0.256602 0.949784 1.218632 4 1 0 0.188217 1.312167 2.145270 5 1 0 -1.333244 0.810944 1.299874 6 6 0 -0.256602 0.949784 -1.218632 7 1 0 -1.333244 0.810944 -1.299874 8 1 0 0.188216 1.312167 -2.145270 9 6 0 -0.256602 -1.432033 0.000000 10 1 0 -1.273341 -1.826382 0.000000 11 6 0 0.256602 -0.949784 1.218632 12 1 0 -0.188217 -1.312167 2.145270 13 1 0 1.333244 -0.810944 1.299874 14 6 0 0.256602 -0.949784 -1.218632 15 1 0 1.333244 -0.810944 -1.299874 16 1 0 -0.188216 -1.312167 -2.145270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147649 4.0706849 2.4591869 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6255184260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000062 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.556982635 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000035735 0.000016771 0.000000040 2 1 -0.000006549 -0.000005802 -0.000000013 3 6 -0.000014325 -0.000001742 0.000025678 4 1 0.000001722 -0.000002406 -0.000006130 5 1 0.000008014 0.000004976 -0.000000354 6 6 -0.000014310 -0.000001741 -0.000025666 7 1 0.000008000 0.000004975 0.000000348 8 1 0.000001732 -0.000002398 0.000006096 9 6 -0.000035735 -0.000016771 0.000000040 10 1 0.000006549 0.000005802 -0.000000013 11 6 0.000014325 0.000001742 0.000025678 12 1 -0.000001722 0.000002406 -0.000006130 13 1 -0.000008014 -0.000004976 -0.000000354 14 6 0.000014310 0.000001741 -0.000025666 15 1 -0.000008000 -0.000004975 0.000000348 16 1 -0.000001732 0.000002398 0.000006096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035735 RMS 0.000012314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022970 RMS 0.000005601 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03848 0.00491 0.00786 0.01006 0.01195 Eigenvalues --- 0.01537 0.02510 0.02618 0.03853 0.03974 Eigenvalues --- 0.04152 0.04304 0.05331 0.05402 0.05425 Eigenvalues --- 0.05600 0.05679 0.05841 0.06157 0.06823 Eigenvalues --- 0.06976 0.07272 0.08302 0.10877 0.11892 Eigenvalues --- 0.13749 0.14627 0.15248 0.37514 0.37935 Eigenvalues --- 0.37960 0.38167 0.38193 0.38295 0.38312 Eigenvalues --- 0.38515 0.38600 0.38672 0.38938 0.45578 Eigenvalues --- 0.49271 0.51429 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D4 1 0.56653 -0.56652 -0.11045 -0.11045 -0.11044 D35 D8 D39 D1 D32 1 -0.11044 -0.10708 -0.10708 -0.10707 -0.10707 RFO step: Lambda0=6.938893904D-18 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.33D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R2 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R3 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71836 0.00001 0.00000 0.00012 0.00012 3.71848 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71836 0.00001 0.00000 0.00012 0.00012 3.71848 R10 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R11 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R12 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A3 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A4 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A5 2.05889 0.00000 0.00000 0.00001 0.00001 2.05889 A6 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A7 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A8 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A9 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A10 2.05889 0.00000 0.00000 0.00001 0.00001 2.05889 A11 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A12 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A13 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A14 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A15 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A18 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A19 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A20 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A21 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A22 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A23 2.05889 0.00000 0.00000 0.00001 0.00001 2.05889 A24 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A25 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A26 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A27 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A28 2.05889 0.00000 0.00000 0.00001 0.00001 2.05889 A29 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A30 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 D1 0.39476 0.00000 0.00000 -0.00006 -0.00006 0.39471 D2 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D3 -1.56686 0.00000 0.00000 -0.00003 -0.00003 -1.56689 D4 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D5 -0.72292 0.00000 0.00000 0.00004 0.00004 -0.72288 D6 1.13775 0.00000 0.00000 0.00003 0.00003 1.13778 D7 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D8 -0.39476 0.00000 0.00000 0.00006 0.00006 -0.39471 D9 1.56686 0.00000 0.00000 0.00003 0.00003 1.56689 D10 0.72292 0.00000 0.00000 -0.00004 -0.00004 0.72288 D11 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 D12 -1.13775 0.00000 0.00000 -0.00003 -0.00003 -1.13778 D13 -0.94286 0.00000 0.00000 -0.00002 -0.00002 -0.94288 D14 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D15 1.17475 0.00000 0.00000 -0.00002 -0.00002 1.17474 D16 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D17 1.02921 0.00000 0.00000 0.00003 0.00003 1.02924 D18 -0.98080 0.00000 0.00000 0.00001 0.00001 -0.98079 D19 1.17475 0.00000 0.00000 -0.00002 -0.00002 1.17474 D20 -0.98080 0.00000 0.00000 0.00001 0.00001 -0.98079 D21 -2.99081 0.00000 0.00000 -0.00001 -0.00001 -2.99083 D22 0.94286 0.00000 0.00000 0.00002 0.00002 0.94288 D23 -1.17475 0.00000 0.00000 0.00001 0.00001 -1.17474 D24 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09841 D25 -1.17475 0.00000 0.00000 0.00001 0.00001 -1.17474 D26 2.99081 0.00000 0.00000 0.00001 0.00001 2.99083 D27 0.98080 0.00000 0.00000 -0.00001 -0.00001 0.98079 D28 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09841 D29 0.98080 0.00000 0.00000 -0.00001 -0.00001 0.98079 D30 -1.02921 0.00000 0.00000 -0.00003 -0.00003 -1.02924 D31 -1.56686 0.00000 0.00000 -0.00003 -0.00003 -1.56689 D32 0.39476 0.00000 0.00000 -0.00006 -0.00006 0.39471 D33 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D34 1.13775 0.00000 0.00000 0.00003 0.00003 1.13778 D35 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D36 -0.72292 0.00000 0.00000 0.00004 0.00004 -0.72288 D37 1.56686 0.00000 0.00000 0.00003 0.00003 1.56689 D38 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D39 -0.39476 0.00000 0.00000 0.00006 0.00006 -0.39471 D40 -1.13775 0.00000 0.00000 -0.00003 -0.00003 -1.13778 D41 0.72292 0.00000 0.00000 -0.00004 -0.00004 0.72288 D42 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.582838D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9677 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9677 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6358 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6358 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9539 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2552 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9655 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6313 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4953 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3885 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7486 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9655 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2552 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6313 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4954 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7486 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3885 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6358 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6358 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9539 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6313 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3885 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7486 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2552 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9655 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4953 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6313 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7486 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3885 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9655 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2552 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4954 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6182 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6171 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7744 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5808 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4203 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1883 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6171 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6182 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7743 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4203 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5808 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1883 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0221 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5264 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.3085 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5264 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9692 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1959 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3085 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1959 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.361 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0221 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.3085 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5264 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.3085 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.361 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1959 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5264 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1959 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.9692 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7744 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6182 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6171 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1883 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5808 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4203 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7743 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6171 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6182 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1883 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4203 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258905 1.431619 0.000002 2 1 0 1.276277 1.824332 0.000002 3 6 0 -0.255074 0.950196 1.218634 4 1 0 0.190327 1.311862 2.145272 5 1 0 -1.331937 0.813087 1.299876 6 6 0 -0.255074 0.950196 -1.218630 7 1 0 -1.331938 0.813087 -1.299873 8 1 0 0.190327 1.311862 -2.145268 9 6 0 -0.258905 -1.431619 0.000002 10 1 0 -1.276277 -1.824332 0.000002 11 6 0 0.255074 -0.950196 1.218634 12 1 0 -0.190327 -1.311862 2.145272 13 1 0 1.331937 -0.813087 1.299876 14 6 0 0.255074 -0.950196 -1.218630 15 1 0 1.331938 -0.813087 -1.299873 16 1 0 -0.190327 -1.311862 -2.145268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 C 1.407482 2.143411 0.000000 4 H 2.149704 2.458474 1.089882 0.000000 5 H 2.145468 3.084651 1.088593 1.811286 0.000000 6 C 1.407482 2.143411 2.437264 3.412480 2.742500 7 H 2.145468 3.084651 2.742500 3.799353 2.599749 8 H 2.149704 2.458474 3.412480 4.290540 3.799353 9 C 2.909683 3.599722 2.675466 3.511507 2.807094 10 H 3.599722 4.452895 3.197800 4.072938 2.940876 11 C 2.675466 3.197800 1.967674 2.445354 2.373683 12 H 3.511507 4.072938 2.445354 2.651193 2.556048 13 H 2.807094 2.940876 2.373683 2.556048 3.121005 14 C 2.675466 3.197800 3.132410 4.054249 3.459862 15 H 2.807094 2.940876 3.459862 4.205675 4.061941 16 H 3.511507 4.072938 4.054249 5.043566 4.205675 6 7 8 9 10 6 C 0.000000 7 H 1.088593 0.000000 8 H 1.089882 1.811286 0.000000 9 C 2.675466 2.807094 3.511507 0.000000 10 H 3.197800 2.940876 4.072938 1.090536 0.000000 11 C 3.132410 3.459862 4.054249 1.407482 2.143411 12 H 4.054249 4.205675 5.043566 2.149704 2.458474 13 H 3.459862 4.061941 4.205675 2.145468 3.084651 14 C 1.967674 2.373683 2.445354 1.407482 2.143411 15 H 2.373683 3.121005 2.556048 2.145468 3.084651 16 H 2.445354 2.556048 2.651193 2.149704 2.458474 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088593 1.811286 0.000000 14 C 2.437264 3.412480 2.742500 0.000000 15 H 2.742500 3.799353 2.599749 1.088593 0.000000 16 H 3.412480 4.290540 3.799353 1.089882 1.811286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256602 1.432033 0.000000 2 1 0 1.273341 1.826382 0.000000 3 6 0 -0.256602 0.949784 1.218632 4 1 0 0.188217 1.312167 2.145270 5 1 0 -1.333244 0.810944 1.299874 6 6 0 -0.256602 0.949784 -1.218632 7 1 0 -1.333244 0.810944 -1.299874 8 1 0 0.188216 1.312167 -2.145270 9 6 0 -0.256602 -1.432033 0.000000 10 1 0 -1.273341 -1.826382 0.000000 11 6 0 0.256602 -0.949784 1.218632 12 1 0 -0.188217 -1.312167 2.145270 13 1 0 1.333244 -0.810944 1.299874 14 6 0 0.256602 -0.949784 -1.218632 15 1 0 1.333244 -0.810944 -1.299874 16 1 0 -0.188216 -1.312167 -2.145270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147649 4.0706849 2.4591869 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74816 -0.69941 -0.62958 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34741 Alpha occ. eigenvalues -- -0.33447 -0.26413 -0.19350 Alpha virt. eigenvalues -- -0.01120 0.06351 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14651 0.15198 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30421 0.31675 Alpha virt. eigenvalues -- 0.35234 0.35282 0.50256 0.51131 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62537 Alpha virt. eigenvalues -- 0.63431 0.64908 0.66890 0.74333 0.74747 Alpha virt. eigenvalues -- 0.79551 0.80638 0.81028 0.83904 0.85956 Alpha virt. eigenvalues -- 0.86126 0.87828 0.90601 0.93795 0.94168 Alpha virt. eigenvalues -- 0.94239 0.96054 0.97654 1.04811 1.16474 Alpha virt. eigenvalues -- 1.17990 1.22315 1.24477 1.37529 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52921 1.56361 1.58510 1.71494 Alpha virt. eigenvalues -- 1.73396 1.74578 1.80034 1.80929 1.89200 Alpha virt. eigenvalues -- 1.95334 2.01550 2.04005 2.08508 2.08583 Alpha virt. eigenvalues -- 2.09166 2.24242 2.24532 2.26411 2.27466 Alpha virt. eigenvalues -- 2.28704 2.29591 2.30998 2.47297 2.51654 Alpha virt. eigenvalues -- 2.58634 2.59397 2.76196 2.79161 2.81323 Alpha virt. eigenvalues -- 2.84718 4.14465 4.25298 4.26651 4.42179 Alpha virt. eigenvalues -- 4.42273 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831522 0.377855 0.552876 -0.028094 -0.033091 0.552876 2 H 0.377855 0.616932 -0.053272 -0.007269 0.005619 -0.053272 3 C 0.552876 -0.053272 5.092115 0.359565 0.375394 -0.047605 4 H -0.028094 -0.007269 0.359565 0.577358 -0.041724 0.005478 5 H -0.033091 0.005619 0.375394 -0.041724 0.575620 -0.008053 6 C 0.552876 -0.053272 -0.047605 0.005478 -0.008053 5.092115 7 H -0.033091 0.005619 -0.008053 -0.000122 0.004810 0.375394 8 H -0.028094 -0.007269 0.005478 -0.000204 -0.000122 0.359565 9 C -0.055264 -0.000546 -0.040056 0.002172 -0.007660 -0.040056 10 H -0.000546 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040056 -0.001121 0.148758 -0.009389 -0.023409 -0.021657 12 H 0.002172 -0.000048 -0.009389 -0.000788 -0.002090 0.000565 13 H -0.007660 0.001524 -0.023409 -0.002090 0.002411 -0.000150 14 C -0.040056 -0.001121 -0.021657 0.000565 -0.000150 0.148758 15 H -0.007660 0.001524 -0.000150 -0.000044 0.000066 -0.023409 16 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009389 7 8 9 10 11 12 1 C -0.033091 -0.028094 -0.055264 -0.000546 -0.040056 0.002172 2 H 0.005619 -0.007269 -0.000546 0.000027 -0.001121 -0.000048 3 C -0.008053 0.005478 -0.040056 -0.001121 0.148758 -0.009389 4 H -0.000122 -0.000204 0.002172 -0.000048 -0.009389 -0.000788 5 H 0.004810 -0.000122 -0.007660 0.001524 -0.023409 -0.002090 6 C 0.375394 0.359565 -0.040056 -0.001121 -0.021657 0.000565 7 H 0.575620 -0.041724 -0.007660 0.001524 -0.000150 -0.000044 8 H -0.041724 0.577357 0.002172 -0.000048 0.000565 -0.000002 9 C -0.007660 0.002172 4.831522 0.377855 0.552876 -0.028094 10 H 0.001524 -0.000048 0.377855 0.616932 -0.053272 -0.007269 11 C -0.000150 0.000565 0.552876 -0.053272 5.092115 0.359565 12 H -0.000044 -0.000002 -0.028094 -0.007269 0.359565 0.577358 13 H 0.000066 -0.000044 -0.033091 0.005619 0.375394 -0.041724 14 C -0.023409 -0.009389 0.552876 -0.053272 -0.047605 0.005478 15 H 0.002411 -0.002090 -0.033091 0.005619 -0.008053 -0.000122 16 H -0.002090 -0.000788 -0.028094 -0.007269 0.005478 -0.000204 13 14 15 16 1 C -0.007660 -0.040056 -0.007660 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023409 -0.021657 -0.000150 0.000565 4 H -0.002090 0.000565 -0.000044 -0.000002 5 H 0.002411 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148758 -0.023409 -0.009389 7 H 0.000066 -0.023409 0.002411 -0.002090 8 H -0.000044 -0.009389 -0.002090 -0.000788 9 C -0.033091 0.552876 -0.033091 -0.028094 10 H 0.005619 -0.053272 0.005619 -0.007269 11 C 0.375394 -0.047605 -0.008053 0.005478 12 H -0.041724 0.005478 -0.000122 -0.000204 13 H 0.575620 -0.008053 0.004810 -0.000122 14 C -0.008053 5.092115 0.375394 0.359565 15 H 0.004810 0.375394 0.575620 -0.041724 16 H -0.000122 0.359565 -0.041724 0.577357 Mulliken charges: 1 1 C -0.045862 2 H 0.114868 3 C -0.330038 4 H 0.144637 5 H 0.150899 6 C -0.330038 7 H 0.150899 8 H 0.144637 9 C -0.045862 10 H 0.114868 11 C -0.330038 12 H 0.144637 13 H 0.150899 14 C -0.330038 15 H 0.150899 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069006 3 C -0.034503 6 C -0.034503 9 C 0.069006 11 C -0.034503 14 C -0.034503 Electronic spatial extent (au): = 571.0748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3931 YY= -42.3885 ZZ= -35.5128 XY= 1.6856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7050 YY= -4.2904 ZZ= 2.5854 XY= 1.6856 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3133 YYYY= -385.9255 ZZZZ= -319.8157 XXXY= 1.7381 XXXZ= 0.0000 YYYX= 10.6262 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1597 XXZZ= -70.6455 YYZZ= -111.3913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4190 N-N= 2.306255184260D+02 E-N=-1.003386228691D+03 KE= 2.321956805172D+02 Symmetry A KE= 1.166586570721D+02 Symmetry B KE= 1.155370234452D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C6H10|SG2613|29-Oct -2015|0||# opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) scrf=check geom=(connectivity)||chair_reopt||0,1|C,0.2589048583,1.4316188993,0.0 000016989|H,1.2762768253,1.824331842,0.0000017079|C,-0.2550738207,0.95 01958407,1.2186337073|H,0.190326836,1.3118620933,2.1452715053|H,-1.331 9374595,0.8130874995,1.2998761737|C,-0.2550739591,0.9501958043,-1.2186 302286|H,-1.3319375828,0.8130873226,-1.2998725188|H,0.1903265384,1.311 8621078,-2.1452680456|C,-0.2589048583,-1.4316188993,0.0000016989|H,-1. 2762768253,-1.824331842,0.0000017079|C,0.2550738207,-0.9501958407,1.21 86337073|H,-0.190326836,-1.3118620933,2.1452715053|H,1.3319374595,-0.8 130874995,1.2998761737|C,0.2550739591,-0.9501958043,-1.2186302286|H,1. 3319375828,-0.8130873226,-1.2998725188|H,-0.1903265384,-1.3118621078,- 2.1452680456||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569826|RMSD= 6.212e-009|RMSF=1.231e-005|Dipole=0.,0.,0.0000005|Quadrupole=1.2716801 ,-3.1938292,1.9221491,1.2460104,0.,0.|PG=C02 [X(C6H10)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 15:09:41 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_reopt.chk" ----------- chair_reopt ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2589048583,1.4316188993,0.0000016989 H,0,1.2762768253,1.824331842,0.0000017079 C,0,-0.2550738207,0.9501958407,1.2186337073 H,0,0.190326836,1.3118620933,2.1452715053 H,0,-1.3319374595,0.8130874995,1.2998761737 C,0,-0.2550739591,0.9501958043,-1.2186302286 H,0,-1.3319375828,0.8130873226,-1.2998725188 H,0,0.1903265384,1.3118621078,-2.1452680456 C,0,-0.2589048583,-1.4316188993,0.0000016989 H,0,-1.2762768253,-1.824331842,0.0000017079 C,0,0.2550738207,-0.9501958407,1.2186337073 H,0,-0.190326836,-1.3118620933,2.1452715053 H,0,1.3319374595,-0.8130874995,1.2998761737 C,0,0.2550739591,-0.9501958043,-1.2186302286 H,0,1.3319375828,-0.8130873226,-1.2998725188 H,0,-0.1903265384,-1.3118621078,-2.1452680456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9677 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9677 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6358 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6358 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9539 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2552 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9655 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6313 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4953 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.3885 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7486 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9655 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2552 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6313 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4954 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 97.7486 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 102.3885 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6358 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6358 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9539 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6313 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.3885 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 97.7486 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2552 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9655 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4953 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.6313 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 97.7486 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 102.3885 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9655 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2552 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4954 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6182 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6171 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7744 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5808 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4203 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 65.1883 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6171 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.6182 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 89.7743 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.4203 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5808 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -65.1883 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.0221 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.5264 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 67.3085 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.5264 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 58.9692 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.1959 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.3085 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.1959 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -171.361 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.0221 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -67.3085 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.5264 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -67.3085 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 171.361 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1959 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.5264 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1959 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -58.9692 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -89.7744 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6182 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.6171 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 65.1883 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5808 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.4203 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 89.7743 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.6171 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6182 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -65.1883 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.4203 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5808 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258905 1.431619 0.000002 2 1 0 1.276277 1.824332 0.000002 3 6 0 -0.255074 0.950196 1.218634 4 1 0 0.190327 1.311862 2.145272 5 1 0 -1.331937 0.813087 1.299876 6 6 0 -0.255074 0.950196 -1.218630 7 1 0 -1.331938 0.813087 -1.299873 8 1 0 0.190327 1.311862 -2.145268 9 6 0 -0.258905 -1.431619 0.000002 10 1 0 -1.276277 -1.824332 0.000002 11 6 0 0.255074 -0.950196 1.218634 12 1 0 -0.190327 -1.311862 2.145272 13 1 0 1.331937 -0.813087 1.299876 14 6 0 0.255074 -0.950196 -1.218630 15 1 0 1.331938 -0.813087 -1.299873 16 1 0 -0.190327 -1.311862 -2.145268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 C 1.407482 2.143411 0.000000 4 H 2.149704 2.458474 1.089882 0.000000 5 H 2.145468 3.084651 1.088593 1.811286 0.000000 6 C 1.407482 2.143411 2.437264 3.412480 2.742500 7 H 2.145468 3.084651 2.742500 3.799353 2.599749 8 H 2.149704 2.458474 3.412480 4.290540 3.799353 9 C 2.909683 3.599722 2.675466 3.511507 2.807094 10 H 3.599722 4.452895 3.197800 4.072938 2.940876 11 C 2.675466 3.197800 1.967674 2.445354 2.373683 12 H 3.511507 4.072938 2.445354 2.651193 2.556048 13 H 2.807094 2.940876 2.373683 2.556048 3.121005 14 C 2.675466 3.197800 3.132410 4.054249 3.459862 15 H 2.807094 2.940876 3.459862 4.205675 4.061941 16 H 3.511507 4.072938 4.054249 5.043566 4.205675 6 7 8 9 10 6 C 0.000000 7 H 1.088593 0.000000 8 H 1.089882 1.811286 0.000000 9 C 2.675466 2.807094 3.511507 0.000000 10 H 3.197800 2.940876 4.072938 1.090536 0.000000 11 C 3.132410 3.459862 4.054249 1.407482 2.143411 12 H 4.054249 4.205675 5.043566 2.149704 2.458474 13 H 3.459862 4.061941 4.205675 2.145468 3.084651 14 C 1.967674 2.373683 2.445354 1.407482 2.143411 15 H 2.373683 3.121005 2.556048 2.145468 3.084651 16 H 2.445354 2.556048 2.651193 2.149704 2.458474 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088593 1.811286 0.000000 14 C 2.437264 3.412480 2.742500 0.000000 15 H 2.742500 3.799353 2.599749 1.088593 0.000000 16 H 3.412480 4.290540 3.799353 1.089882 1.811286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256602 1.432033 0.000000 2 1 0 1.273341 1.826382 0.000000 3 6 0 -0.256602 0.949784 1.218632 4 1 0 0.188217 1.312167 2.145270 5 1 0 -1.333244 0.810944 1.299874 6 6 0 -0.256602 0.949784 -1.218632 7 1 0 -1.333244 0.810944 -1.299874 8 1 0 0.188216 1.312167 -2.145270 9 6 0 -0.256602 -1.432033 0.000000 10 1 0 -1.273341 -1.826382 0.000000 11 6 0 0.256602 -0.949784 1.218632 12 1 0 -0.188217 -1.312167 2.145270 13 1 0 1.333244 -0.810944 1.299874 14 6 0 0.256602 -0.949784 -1.218632 15 1 0 1.333244 -0.810944 -1.299874 16 1 0 -0.188216 -1.312167 -2.145270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147649 4.0706849 2.4591869 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6255184260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\chair_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.556982635 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.19D+02 8.18D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.56D+01 1.15D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D+00 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.51D-03 1.26D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.50D-05 8.45D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.77D-08 3.50D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.99D-11 8.73D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.18D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 166 with 27 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74816 -0.69941 -0.62958 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34741 Alpha occ. eigenvalues -- -0.33447 -0.26413 -0.19350 Alpha virt. eigenvalues -- -0.01120 0.06351 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14651 0.15198 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30421 0.31675 Alpha virt. eigenvalues -- 0.35234 0.35282 0.50256 0.51131 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62537 Alpha virt. eigenvalues -- 0.63431 0.64908 0.66890 0.74333 0.74747 Alpha virt. eigenvalues -- 0.79551 0.80638 0.81028 0.83904 0.85956 Alpha virt. eigenvalues -- 0.86126 0.87828 0.90601 0.93795 0.94168 Alpha virt. eigenvalues -- 0.94239 0.96054 0.97654 1.04811 1.16474 Alpha virt. eigenvalues -- 1.17990 1.22315 1.24477 1.37529 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52921 1.56361 1.58510 1.71494 Alpha virt. eigenvalues -- 1.73396 1.74578 1.80034 1.80929 1.89200 Alpha virt. eigenvalues -- 1.95334 2.01550 2.04005 2.08508 2.08583 Alpha virt. eigenvalues -- 2.09166 2.24242 2.24532 2.26411 2.27466 Alpha virt. eigenvalues -- 2.28704 2.29591 2.30998 2.47297 2.51654 Alpha virt. eigenvalues -- 2.58634 2.59397 2.76196 2.79161 2.81323 Alpha virt. eigenvalues -- 2.84718 4.14465 4.25298 4.26651 4.42179 Alpha virt. eigenvalues -- 4.42273 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831522 0.377855 0.552876 -0.028094 -0.033091 0.552876 2 H 0.377855 0.616932 -0.053272 -0.007269 0.005619 -0.053272 3 C 0.552876 -0.053272 5.092116 0.359565 0.375394 -0.047605 4 H -0.028094 -0.007269 0.359565 0.577357 -0.041724 0.005478 5 H -0.033091 0.005619 0.375394 -0.041724 0.575620 -0.008053 6 C 0.552876 -0.053272 -0.047605 0.005478 -0.008053 5.092115 7 H -0.033091 0.005619 -0.008053 -0.000122 0.004810 0.375394 8 H -0.028094 -0.007269 0.005478 -0.000204 -0.000122 0.359565 9 C -0.055264 -0.000546 -0.040056 0.002172 -0.007660 -0.040056 10 H -0.000546 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040056 -0.001121 0.148758 -0.009389 -0.023409 -0.021657 12 H 0.002172 -0.000048 -0.009389 -0.000788 -0.002090 0.000565 13 H -0.007660 0.001524 -0.023409 -0.002090 0.002411 -0.000150 14 C -0.040056 -0.001121 -0.021657 0.000565 -0.000150 0.148758 15 H -0.007660 0.001524 -0.000150 -0.000044 0.000066 -0.023409 16 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009389 7 8 9 10 11 12 1 C -0.033091 -0.028094 -0.055264 -0.000546 -0.040056 0.002172 2 H 0.005619 -0.007269 -0.000546 0.000027 -0.001121 -0.000048 3 C -0.008053 0.005478 -0.040056 -0.001121 0.148758 -0.009389 4 H -0.000122 -0.000204 0.002172 -0.000048 -0.009389 -0.000788 5 H 0.004810 -0.000122 -0.007660 0.001524 -0.023409 -0.002090 6 C 0.375394 0.359565 -0.040056 -0.001121 -0.021657 0.000565 7 H 0.575620 -0.041724 -0.007660 0.001524 -0.000150 -0.000044 8 H -0.041724 0.577358 0.002172 -0.000048 0.000565 -0.000002 9 C -0.007660 0.002172 4.831522 0.377855 0.552876 -0.028094 10 H 0.001524 -0.000048 0.377855 0.616932 -0.053272 -0.007269 11 C -0.000150 0.000565 0.552876 -0.053272 5.092116 0.359565 12 H -0.000044 -0.000002 -0.028094 -0.007269 0.359565 0.577357 13 H 0.000066 -0.000044 -0.033091 0.005619 0.375394 -0.041724 14 C -0.023409 -0.009389 0.552876 -0.053272 -0.047605 0.005478 15 H 0.002411 -0.002090 -0.033091 0.005619 -0.008053 -0.000122 16 H -0.002090 -0.000788 -0.028094 -0.007269 0.005478 -0.000204 13 14 15 16 1 C -0.007660 -0.040056 -0.007660 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023409 -0.021657 -0.000150 0.000565 4 H -0.002090 0.000565 -0.000044 -0.000002 5 H 0.002411 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148758 -0.023409 -0.009389 7 H 0.000066 -0.023409 0.002411 -0.002090 8 H -0.000044 -0.009389 -0.002090 -0.000788 9 C -0.033091 0.552876 -0.033091 -0.028094 10 H 0.005619 -0.053272 0.005619 -0.007269 11 C 0.375394 -0.047605 -0.008053 0.005478 12 H -0.041724 0.005478 -0.000122 -0.000204 13 H 0.575620 -0.008053 0.004810 -0.000122 14 C -0.008053 5.092115 0.375394 0.359565 15 H 0.004810 0.375394 0.575620 -0.041724 16 H -0.000122 0.359565 -0.041724 0.577358 Mulliken charges: 1 1 C -0.045862 2 H 0.114868 3 C -0.330039 4 H 0.144637 5 H 0.150899 6 C -0.330038 7 H 0.150899 8 H 0.144637 9 C -0.045862 10 H 0.114868 11 C -0.330039 12 H 0.144637 13 H 0.150899 14 C -0.330038 15 H 0.150899 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069006 3 C -0.034503 6 C -0.034503 9 C 0.069006 11 C -0.034503 14 C -0.034503 APT charges: 1 1 C -0.199683 2 H 0.009243 3 C 0.126290 4 H -0.001756 5 H -0.029314 6 C 0.126291 7 H -0.029314 8 H -0.001757 9 C -0.199683 10 H 0.009243 11 C 0.126290 12 H -0.001756 13 H -0.029314 14 C 0.126291 15 H -0.029314 16 H -0.001757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190441 3 C 0.095220 6 C 0.095220 9 C -0.190441 11 C 0.095220 14 C 0.095220 Electronic spatial extent (au): = 571.0748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3931 YY= -42.3885 ZZ= -35.5128 XY= 1.6856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7050 YY= -4.2904 ZZ= 2.5854 XY= 1.6856 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3133 YYYY= -385.9255 ZZZZ= -319.8157 XXXY= 1.7381 XXXZ= 0.0000 YYYX= 10.6262 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1597 XXZZ= -70.6455 YYZZ= -111.3912 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4190 N-N= 2.306255184260D+02 E-N=-1.003386228972D+03 KE= 2.321956805965D+02 Symmetry A KE= 1.166586571251D+02 Symmetry B KE= 1.155370234714D+02 Exact polarizability: 53.202 5.966 72.891 0.000 0.000 75.902 Approx polarizability: 78.906 14.365 136.662 0.000 0.000 119.576 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6443 0.0004 0.0007 0.0012 22.0094 27.2752 Low frequencies --- 39.5229 194.6036 267.8622 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4000650 8.5370568 1.9446513 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 -- -565.6443 194.6036 267.8294 Red. masses -- 10.4785 2.1449 7.9645 Frc consts -- 1.9753 0.0479 0.3366 IR Inten -- 0.0822 0.8671 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 2 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 3 6 -0.08 0.45 -0.04 0.15 0.04 0.03 -0.08 0.38 0.00 4 1 0.01 0.14 0.03 0.33 0.01 -0.05 -0.03 0.24 0.02 5 1 0.01 -0.11 -0.03 0.14 0.17 0.20 -0.04 0.14 -0.04 6 6 0.08 -0.45 -0.04 -0.15 -0.04 0.03 -0.08 0.38 0.00 7 1 -0.01 0.11 -0.03 -0.14 -0.17 0.20 -0.04 0.14 0.04 8 1 -0.01 -0.14 0.03 -0.33 -0.01 -0.05 -0.03 0.24 -0.02 9 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 11 6 0.08 -0.45 -0.04 -0.15 -0.04 0.03 0.08 -0.38 0.00 12 1 -0.01 -0.14 0.03 -0.33 -0.01 -0.05 0.03 -0.24 0.02 13 1 -0.01 0.11 -0.03 -0.14 -0.17 0.20 0.04 -0.14 -0.04 14 6 -0.08 0.45 -0.04 0.15 0.04 0.03 0.08 -0.38 0.00 15 1 0.01 -0.11 -0.03 0.14 0.17 0.20 0.04 -0.14 0.04 16 1 0.01 0.14 0.03 0.33 0.01 -0.05 0.03 -0.24 -0.02 4 5 6 B B A Frequencies -- 375.6610 387.7265 439.5020 Red. masses -- 1.9548 4.2990 1.7819 Frc consts -- 0.1625 0.3808 0.2028 IR Inten -- 3.3019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.00 0.00 0.00 0.12 -0.11 0.01 0.00 2 1 0.25 -0.35 0.00 0.00 0.00 0.11 -0.16 0.16 0.00 3 6 -0.06 0.04 -0.06 -0.04 0.19 0.17 0.06 0.01 0.09 4 1 -0.18 -0.03 0.02 0.06 0.14 0.14 0.27 0.07 -0.03 5 1 -0.09 0.16 -0.26 -0.05 0.26 0.24 0.08 0.03 0.34 6 6 -0.06 0.04 0.06 0.04 -0.19 0.17 0.06 0.01 -0.09 7 1 -0.09 0.16 0.26 0.05 -0.26 0.24 0.08 0.03 -0.34 8 1 -0.18 -0.03 -0.02 -0.06 -0.14 0.14 0.27 0.07 0.03 9 6 0.15 -0.07 0.00 0.00 0.00 -0.12 0.11 -0.01 0.00 10 1 0.25 -0.35 0.00 0.00 0.00 -0.11 0.16 -0.16 0.00 11 6 -0.06 0.04 0.06 -0.04 0.19 -0.17 -0.06 -0.01 0.09 12 1 -0.18 -0.03 -0.02 0.06 0.14 -0.14 -0.27 -0.07 -0.03 13 1 -0.09 0.16 0.26 -0.05 0.26 -0.24 -0.08 -0.03 0.34 14 6 -0.06 0.04 -0.06 0.04 -0.19 -0.17 -0.06 -0.01 -0.09 15 1 -0.09 0.16 -0.26 0.05 -0.26 -0.24 -0.08 -0.03 -0.34 16 1 -0.18 -0.03 0.02 -0.06 -0.14 -0.14 -0.27 -0.07 0.03 7 8 9 B A A Frequencies -- 487.0709 518.3133 780.3114 Red. masses -- 1.5363 2.7519 1.3929 Frc consts -- 0.2147 0.4356 0.4997 IR Inten -- 1.2489 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 0.02 0.24 0.00 0.05 -0.11 0.00 2 1 0.08 -0.39 0.00 -0.12 0.58 0.00 -0.17 0.46 0.00 3 6 -0.01 0.05 0.06 0.08 -0.03 -0.06 0.02 0.00 0.03 4 1 0.23 0.00 -0.03 -0.04 -0.05 0.01 -0.16 0.27 0.01 5 1 -0.01 0.20 0.26 0.08 -0.07 -0.14 0.03 -0.12 -0.08 6 6 -0.01 0.05 -0.06 0.08 -0.03 0.06 0.02 0.00 -0.03 7 1 -0.01 0.20 -0.26 0.08 -0.07 0.14 0.03 -0.12 0.08 8 1 0.23 0.00 0.03 -0.04 -0.05 -0.01 -0.16 0.27 -0.01 9 6 -0.03 -0.10 0.00 -0.02 -0.24 0.00 -0.05 0.11 0.00 10 1 0.08 -0.39 0.00 0.12 -0.58 0.00 0.17 -0.46 0.00 11 6 -0.01 0.05 -0.06 -0.08 0.03 -0.06 -0.02 0.00 0.03 12 1 0.23 0.00 0.03 0.04 0.05 0.01 0.16 -0.27 0.01 13 1 -0.01 0.20 -0.26 -0.08 0.07 -0.14 -0.03 0.12 -0.08 14 6 -0.01 0.05 0.06 -0.08 0.03 0.06 -0.02 0.00 -0.03 15 1 -0.01 0.20 0.26 -0.08 0.07 0.14 -0.03 0.12 0.08 16 1 0.23 0.00 -0.03 0.04 0.05 -0.01 0.16 -0.27 -0.01 10 11 12 B B A Frequencies -- 791.4965 828.5299 882.6853 Red. masses -- 1.7473 1.1726 1.1205 Frc consts -- 0.6449 0.4743 0.5144 IR Inten -- 168.2917 0.0000 30.2680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 2 1 0.19 -0.40 0.00 0.00 0.00 -0.08 0.00 0.00 0.16 3 6 0.00 -0.05 -0.03 0.05 0.02 0.03 -0.02 0.00 -0.04 4 1 0.11 -0.33 0.03 -0.27 0.19 0.12 0.22 -0.40 -0.01 5 1 -0.02 0.11 0.04 0.07 -0.27 -0.21 0.01 -0.10 0.12 6 6 0.00 -0.05 0.03 -0.05 -0.02 0.03 0.02 0.00 -0.04 7 1 -0.02 0.11 -0.04 -0.07 0.27 -0.21 -0.01 0.10 0.12 8 1 0.11 -0.33 -0.03 0.27 -0.19 0.12 -0.22 0.40 -0.01 9 6 -0.03 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 10 1 0.19 -0.40 0.00 0.00 0.00 0.08 0.00 0.00 0.16 11 6 0.00 -0.05 0.03 0.05 0.02 -0.03 0.02 0.00 -0.04 12 1 0.11 -0.33 -0.03 -0.27 0.19 -0.12 -0.22 0.40 -0.01 13 1 -0.02 0.11 -0.04 0.07 -0.27 0.21 -0.01 0.10 0.12 14 6 0.00 -0.05 -0.03 -0.05 -0.02 -0.03 -0.02 0.00 -0.04 15 1 -0.02 0.11 0.04 -0.07 0.27 0.21 0.01 -0.10 0.12 16 1 0.11 -0.33 0.03 0.27 -0.19 -0.12 0.22 -0.40 -0.01 13 14 15 A A B Frequencies -- 940.5608 988.7947 990.0164 Red. masses -- 1.2568 1.6861 1.1776 Frc consts -- 0.6551 0.9713 0.6800 IR Inten -- 1.1076 0.0000 18.9164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 0.09 0.00 0.05 -0.03 0.00 2 1 0.00 0.00 0.19 0.16 -0.33 0.00 -0.14 0.43 0.00 3 6 -0.07 -0.01 0.00 0.03 -0.03 0.10 -0.03 -0.01 -0.04 4 1 0.15 0.20 -0.19 -0.27 0.25 0.14 0.19 -0.19 -0.07 5 1 -0.08 0.20 0.29 -0.01 0.06 -0.10 -0.05 0.25 0.07 6 6 0.07 0.01 0.00 0.03 -0.03 -0.10 -0.03 -0.01 0.04 7 1 0.08 -0.20 0.29 -0.01 0.06 0.10 -0.05 0.25 -0.07 8 1 -0.15 -0.20 -0.19 -0.27 0.25 -0.14 0.19 -0.19 0.07 9 6 0.00 0.00 -0.03 0.01 -0.09 0.00 0.05 -0.03 0.00 10 1 0.00 0.00 0.19 -0.16 0.33 0.00 -0.14 0.43 0.00 11 6 0.07 0.01 0.00 -0.03 0.03 0.10 -0.03 -0.01 0.04 12 1 -0.15 -0.20 -0.19 0.27 -0.25 0.14 0.19 -0.19 0.07 13 1 0.08 -0.20 0.29 0.01 -0.06 -0.10 -0.05 0.25 -0.07 14 6 -0.07 -0.01 0.00 -0.03 0.03 -0.10 -0.03 -0.01 -0.04 15 1 -0.08 0.20 0.29 0.01 -0.06 0.10 -0.05 0.25 0.07 16 1 0.15 0.20 -0.19 0.27 -0.25 -0.14 0.19 -0.19 -0.07 16 17 18 B B A Frequencies -- 1002.1037 1036.7493 1053.3974 Red. masses -- 1.0374 1.6529 1.2823 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 2 1 0.00 0.00 -0.27 0.01 -0.16 0.00 0.00 0.10 0.00 3 6 0.02 0.01 0.01 0.01 -0.03 -0.11 -0.01 0.02 0.07 4 1 -0.07 -0.26 0.16 0.12 0.33 -0.30 -0.05 -0.37 0.25 5 1 -0.03 0.24 -0.23 0.01 0.08 0.04 0.02 -0.19 -0.01 6 6 -0.02 -0.01 0.01 0.01 -0.03 0.11 -0.01 0.02 -0.07 7 1 0.03 -0.24 -0.23 0.01 0.08 -0.04 0.02 -0.19 0.01 8 1 0.07 0.26 0.16 0.12 0.33 0.30 -0.05 -0.37 -0.25 9 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 10 1 0.00 0.00 0.27 0.01 -0.16 0.00 0.00 -0.10 0.00 11 6 0.02 0.01 -0.01 0.01 -0.03 0.11 0.01 -0.02 0.07 12 1 -0.07 -0.26 -0.16 0.12 0.33 0.30 0.05 0.37 0.25 13 1 -0.03 0.24 0.23 0.01 0.08 -0.04 -0.02 0.19 -0.01 14 6 -0.02 -0.01 -0.01 0.01 -0.03 -0.11 0.01 -0.02 -0.07 15 1 0.03 -0.24 0.23 0.01 0.08 0.04 -0.02 0.19 0.01 16 1 0.07 0.26 -0.16 0.12 0.33 -0.30 0.05 0.37 -0.25 19 20 21 A B A Frequencies -- 1055.9394 1127.0600 1127.4831 Red. masses -- 1.0489 1.2298 1.2089 Frc consts -- 0.6891 0.9204 0.9054 IR Inten -- 1.4592 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 -0.01 0.00 2 1 0.00 0.00 -0.16 0.00 0.00 0.03 0.06 -0.26 0.00 3 6 -0.02 0.01 0.01 -0.02 0.06 -0.02 0.05 0.03 -0.03 4 1 -0.02 -0.20 0.09 0.09 -0.34 0.08 0.01 0.07 -0.04 5 1 -0.09 0.41 -0.12 0.04 -0.33 0.06 0.12 -0.43 -0.02 6 6 0.02 -0.01 0.01 0.02 -0.06 -0.02 0.05 0.03 0.03 7 1 0.09 -0.41 -0.12 -0.04 0.33 0.06 0.12 -0.43 0.02 8 1 0.02 0.20 0.09 -0.09 0.34 0.08 0.01 0.07 0.04 9 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 0.01 0.00 10 1 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.06 0.26 0.00 11 6 0.02 -0.01 0.01 -0.02 0.06 0.02 -0.05 -0.03 -0.03 12 1 0.02 0.20 0.09 0.09 -0.34 -0.08 -0.01 -0.07 -0.04 13 1 0.09 -0.41 -0.12 0.04 -0.33 -0.06 -0.12 0.43 -0.02 14 6 -0.02 0.01 0.01 0.02 -0.06 0.02 -0.05 -0.03 0.03 15 1 -0.09 0.41 -0.12 -0.04 0.33 -0.06 -0.12 0.43 0.02 16 1 -0.02 -0.20 0.09 -0.09 0.34 -0.08 -0.01 -0.07 0.04 22 23 24 B A A Frequencies -- 1160.7211 1260.0232 1271.6754 Red. masses -- 1.3812 1.4097 1.8645 Frc consts -- 1.0963 1.3187 1.7765 IR Inten -- 0.5134 1.4977 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.00 0.09 -0.14 -0.07 0.00 2 1 -0.02 0.04 0.00 0.00 0.00 0.54 -0.16 -0.03 0.00 3 6 0.03 -0.06 0.06 0.05 0.00 -0.04 0.08 0.03 -0.01 4 1 -0.15 0.18 0.06 0.03 0.09 -0.08 -0.03 -0.12 0.08 5 1 -0.06 0.41 -0.11 0.02 0.18 -0.21 0.02 0.20 -0.39 6 6 0.03 -0.06 -0.06 -0.05 0.00 -0.04 0.08 0.03 0.01 7 1 -0.06 0.41 0.11 -0.02 -0.18 -0.21 0.02 0.20 0.39 8 1 -0.15 0.18 -0.06 -0.03 -0.09 -0.08 -0.03 -0.12 -0.08 9 6 -0.02 0.02 0.00 0.00 0.00 0.09 0.14 0.07 0.00 10 1 -0.02 0.04 0.00 0.00 0.00 0.54 0.16 0.03 0.00 11 6 0.03 -0.06 -0.06 -0.05 0.00 -0.04 -0.08 -0.03 -0.01 12 1 -0.15 0.18 -0.06 -0.03 -0.09 -0.08 0.03 0.12 0.08 13 1 -0.06 0.41 0.11 -0.02 -0.18 -0.21 -0.02 -0.20 -0.39 14 6 0.03 -0.06 0.06 0.05 0.00 -0.04 -0.08 -0.03 0.01 15 1 -0.06 0.41 -0.11 0.02 0.18 -0.21 -0.02 -0.20 0.39 16 1 -0.15 0.18 0.06 0.03 0.09 -0.08 0.03 0.12 -0.08 25 26 27 B B A Frequencies -- 1297.1148 1301.6696 1439.5409 Red. masses -- 1.2888 2.0183 1.4088 Frc consts -- 1.2776 2.0148 1.7200 IR Inten -- 0.0000 1.7078 0.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.15 0.08 0.00 0.00 0.00 0.13 2 1 0.00 0.00 -0.62 0.17 0.05 0.00 0.00 0.00 -0.46 3 6 -0.05 -0.03 0.04 -0.07 -0.05 0.04 -0.02 -0.02 -0.01 4 1 -0.05 0.05 0.02 -0.04 0.22 -0.06 0.24 0.10 -0.20 5 1 -0.04 -0.09 0.20 -0.05 -0.09 0.38 -0.02 -0.03 -0.17 6 6 0.05 0.03 0.04 -0.07 -0.05 -0.04 0.02 0.02 -0.01 7 1 0.04 0.09 0.20 -0.05 -0.09 -0.38 0.02 0.03 -0.17 8 1 0.05 -0.05 0.02 -0.04 0.22 0.06 -0.24 -0.10 -0.20 9 6 0.00 0.00 0.06 0.15 0.08 0.00 0.00 0.00 0.13 10 1 0.00 0.00 0.62 0.17 0.05 0.00 0.00 0.00 -0.46 11 6 -0.05 -0.03 -0.04 -0.07 -0.05 -0.04 0.02 0.02 -0.01 12 1 -0.05 0.05 -0.02 -0.04 0.22 0.06 -0.24 -0.10 -0.20 13 1 -0.04 -0.09 -0.20 -0.05 -0.09 -0.38 0.02 0.03 -0.17 14 6 0.05 0.03 -0.04 -0.07 -0.05 0.04 -0.02 -0.02 -0.01 15 1 0.04 0.09 -0.20 -0.05 -0.09 0.38 -0.02 -0.03 -0.17 16 1 0.05 -0.05 -0.02 -0.04 0.22 -0.06 0.24 0.10 -0.20 28 29 30 B B A Frequencies -- 1472.5564 1549.5631 1550.5619 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7523 IR Inten -- 0.0000 7.3073 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.02 0.03 0.00 -0.02 -0.02 0.00 2 1 0.00 0.00 0.26 0.04 0.01 0.00 -0.03 -0.02 0.00 3 6 0.02 -0.01 0.00 -0.04 -0.01 0.06 0.03 0.01 -0.06 4 1 -0.30 -0.06 0.19 0.32 0.07 -0.15 -0.33 -0.05 0.15 5 1 0.01 0.10 0.27 -0.05 -0.09 -0.32 0.05 0.09 0.32 6 6 -0.02 0.01 0.00 -0.04 -0.01 -0.06 0.03 0.01 0.06 7 1 -0.01 -0.10 0.27 -0.05 -0.09 0.32 0.05 0.09 -0.32 8 1 0.30 0.06 0.19 0.32 0.07 0.15 -0.33 -0.05 -0.15 9 6 0.00 0.00 0.09 0.02 0.03 0.00 0.02 0.02 0.00 10 1 0.00 0.00 -0.26 0.04 0.01 0.00 0.03 0.02 0.00 11 6 0.02 -0.01 0.00 -0.04 -0.01 -0.06 -0.03 -0.01 -0.06 12 1 -0.30 -0.06 -0.19 0.32 0.07 0.15 0.33 0.05 0.15 13 1 0.01 0.10 -0.27 -0.05 -0.09 0.32 -0.05 -0.09 0.32 14 6 -0.02 0.01 0.00 -0.04 -0.01 0.06 -0.03 -0.01 0.06 15 1 -0.01 -0.10 -0.27 -0.05 -0.09 -0.32 -0.05 -0.09 -0.32 16 1 0.30 0.06 -0.19 0.32 0.07 -0.15 0.33 0.05 -0.15 31 32 33 A B B Frequencies -- 1556.0976 1609.5706 3127.8745 Red. masses -- 1.6157 2.9397 1.0584 Frc consts -- 2.3050 4.4872 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 2 1 0.00 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 3 6 0.03 -0.01 -0.08 -0.03 -0.03 0.13 0.02 0.00 -0.03 4 1 -0.29 0.01 0.07 0.22 0.03 -0.01 0.16 0.11 0.30 5 1 0.04 0.11 0.33 -0.07 -0.04 -0.31 -0.34 -0.05 0.02 6 6 -0.03 0.01 -0.08 0.03 0.03 0.13 -0.02 0.00 -0.03 7 1 -0.04 -0.11 0.33 0.07 0.04 -0.31 0.34 0.05 0.02 8 1 0.29 -0.01 0.07 -0.22 -0.03 -0.01 -0.16 -0.11 0.30 9 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 11 6 -0.03 0.01 -0.08 -0.03 -0.03 -0.13 0.02 0.00 0.03 12 1 0.29 -0.01 0.07 0.22 0.03 0.01 0.16 0.11 -0.30 13 1 -0.04 -0.11 0.33 -0.07 -0.04 0.31 -0.34 -0.05 -0.02 14 6 0.03 -0.01 -0.08 0.03 0.03 -0.13 -0.02 0.00 0.03 15 1 0.04 0.11 0.33 0.07 0.04 0.31 0.34 0.05 -0.02 16 1 -0.29 0.01 0.07 -0.22 -0.03 0.01 -0.16 -0.11 -0.30 34 35 36 B A A Frequencies -- 3128.9127 3132.0802 3132.6176 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1059 6.1111 6.1298 IR Inten -- 25.2936 52.7581 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 1 0.20 0.08 0.00 0.00 0.00 0.00 -0.28 -0.11 0.00 3 6 -0.01 0.01 0.03 -0.02 0.00 0.03 0.01 0.00 -0.03 4 1 -0.16 -0.12 -0.31 -0.15 -0.11 -0.29 0.15 0.11 0.29 5 1 0.30 0.05 -0.01 0.35 0.05 -0.02 -0.28 -0.05 0.01 6 6 -0.01 0.01 -0.03 0.02 0.00 0.03 0.01 0.00 0.03 7 1 0.30 0.05 0.01 -0.35 -0.05 -0.02 -0.28 -0.05 -0.01 8 1 -0.16 -0.12 0.31 0.15 0.11 -0.29 0.15 0.11 -0.29 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 10 1 0.20 0.08 0.00 0.00 0.00 0.00 0.28 0.11 0.00 11 6 -0.01 0.01 -0.03 0.02 0.00 0.03 -0.01 0.00 -0.03 12 1 -0.16 -0.12 0.31 0.15 0.11 -0.29 -0.15 -0.11 0.29 13 1 0.30 0.05 0.01 -0.35 -0.05 -0.02 0.28 0.05 0.01 14 6 -0.01 0.01 0.03 -0.02 0.00 0.03 -0.01 0.00 0.03 15 1 0.30 0.05 -0.01 0.35 0.05 -0.02 0.28 0.05 -0.01 16 1 -0.16 -0.12 -0.31 -0.15 -0.11 -0.29 -0.15 -0.11 -0.29 37 38 39 B A A Frequencies -- 3143.6880 3144.9673 3196.4029 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3383 6.3291 6.7111 IR Inten -- 21.8112 0.0000 11.1927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.05 0.02 0.00 0.00 0.00 0.00 2 1 0.60 0.24 0.00 -0.57 -0.23 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 4 1 0.02 0.01 0.03 -0.04 -0.03 -0.07 -0.14 -0.12 -0.30 5 1 -0.19 -0.03 0.01 0.22 0.03 -0.02 -0.34 -0.05 0.03 6 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 7 1 -0.19 -0.03 -0.01 0.22 0.03 0.02 0.34 0.05 0.03 8 1 0.02 0.01 -0.03 -0.04 -0.03 0.07 0.14 0.12 -0.30 9 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 10 1 0.60 0.24 0.00 0.57 0.23 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.02 12 1 0.02 0.01 -0.03 0.04 0.03 -0.07 0.14 0.12 -0.30 13 1 -0.19 -0.03 -0.01 -0.22 -0.03 -0.02 0.34 0.05 0.03 14 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 15 1 -0.19 -0.03 0.01 -0.22 -0.03 0.02 -0.34 -0.05 0.03 16 1 0.02 0.01 0.03 0.04 0.03 0.07 -0.14 -0.12 -0.30 40 41 42 A B B Frequencies -- 3199.7176 3200.5327 3202.7590 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.15 0.06 0.00 0.00 0.00 0.00 -0.16 -0.06 0.00 3 6 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 4 1 0.14 0.11 0.30 0.14 0.11 0.29 -0.13 -0.11 -0.28 5 1 0.34 0.05 -0.03 0.35 0.05 -0.03 -0.35 -0.05 0.03 6 6 -0.04 -0.01 0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 7 1 0.34 0.05 0.03 -0.35 -0.05 -0.03 -0.35 -0.05 -0.03 8 1 0.14 0.11 -0.30 -0.14 -0.11 0.29 -0.13 -0.11 0.28 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.15 -0.06 0.00 0.00 0.00 0.00 -0.16 -0.06 0.00 11 6 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 12 1 -0.14 -0.11 0.30 0.14 0.11 -0.29 -0.13 -0.11 0.28 13 1 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 -0.05 -0.03 14 6 0.04 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 15 1 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 -0.05 0.03 16 1 -0.14 -0.11 -0.30 -0.14 -0.11 -0.29 -0.13 -0.11 -0.28 ------------------- - 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 -- 399.74201 443.35075 733.87719 X -0.01662 0.00000 0.99986 Y 0.99986 0.00000 0.01662 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21667 0.19536 0.11802 Rotational constants (GHZ): 4.51476 4.07068 2.45919 1 imaginary frequencies ignored. Zero-point vibrational energy 372962.6 (Joules/Mol) 89.14021 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.99 385.35 540.49 557.85 632.34 (Kelvin) 700.79 745.74 1122.69 1138.79 1192.07 1269.99 1353.26 1422.65 1424.41 1441.80 1491.65 1515.60 1519.26 1621.59 1622.19 1670.02 1812.89 1829.65 1866.26 1872.81 2071.18 2118.68 2229.47 2230.91 2238.87 2315.81 4500.31 4501.80 4506.36 4507.13 4523.06 4524.90 4598.91 4603.67 4604.85 4608.05 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113824 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443159 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 73.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.078 17.317 9.745 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.441494D-52 -52.355075 -120.552016 Total V=0 0.966211D+13 12.985072 29.899233 Vib (Bot) 0.234011D-64 -64.630764 -148.817834 Vib (Bot) 1 0.102671D+01 0.011448 0.026360 Vib (Bot) 2 0.722380D+00 -0.141234 -0.325204 Vib (Bot) 3 0.482755D+00 -0.316273 -0.728247 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393490D+00 -0.405066 -0.932700 Vib (Bot) 6 0.341283D+00 -0.466885 -1.075042 Vib (Bot) 7 0.311903D+00 -0.505981 -1.165064 Vib (V=0) 0.512133D+01 0.709383 1.633414 Vib (V=0) 1 0.164199D+01 0.215370 0.495907 Vib (V=0) 2 0.137854D+01 0.139420 0.321025 Vib (V=0) 3 0.119502D+01 0.077375 0.178163 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113627D+01 0.055480 0.127747 Vib (V=0) 6 0.110537D+01 0.043508 0.100181 Vib (V=0) 7 0.108931D+01 0.037150 0.085542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645493D+05 4.809892 11.075185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035735 0.000016773 -0.000000035 2 1 -0.000006548 -0.000005801 -0.000000002 3 6 -0.000014311 -0.000001746 0.000025702 4 1 0.000001724 -0.000002402 -0.000006118 5 1 0.000007996 0.000004971 -0.000000351 6 6 -0.000014303 -0.000001746 -0.000025673 7 1 0.000008008 0.000004978 0.000000354 8 1 0.000001721 -0.000002407 0.000006122 9 6 -0.000035735 -0.000016773 -0.000000035 10 1 0.000006548 0.000005801 -0.000000002 11 6 0.000014311 0.000001746 0.000025702 12 1 -0.000001724 0.000002402 -0.000006118 13 1 -0.000007996 -0.000004971 -0.000000351 14 6 0.000014303 0.000001746 -0.000025673 15 1 -0.000008008 -0.000004978 0.000000354 16 1 -0.000001721 0.000002407 0.000006122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035735 RMS 0.000012316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022986 RMS 0.000005602 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 --- -0.03987 0.00455 0.00759 0.00944 0.01135 Eigenvalues --- 0.01541 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04295 0.04569 0.05224 0.05363 0.05466 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07181 Eigenvalues --- 0.07378 0.07580 0.08836 0.10564 0.11485 Eigenvalues --- 0.13866 0.15140 0.15275 0.34244 0.34808 Eigenvalues --- 0.34954 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35529 0.35583 0.35685 0.35882 0.41742 Eigenvalues --- 0.45075 0.47080 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R3 R11 1 -0.56424 0.56424 0.11338 0.11338 -0.11338 R2 D11 D42 D4 D35 1 -0.11338 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.77D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65976 0.00002 0.00000 0.00005 0.00005 2.65980 R3 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71836 0.00001 0.00000 0.00012 0.00012 3.71849 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71836 0.00001 0.00000 0.00012 0.00012 3.71849 R10 2.06081 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65976 0.00002 0.00000 0.00005 0.00005 2.65980 R12 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05315 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05315 A3 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A4 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A5 2.05889 0.00000 0.00000 0.00001 0.00001 2.05889 A6 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A7 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A8 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A9 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A10 2.05889 0.00000 0.00000 0.00001 0.00001 2.05889 A11 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A12 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A13 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A14 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A15 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05315 A17 2.05313 0.00000 0.00000 0.00002 0.00002 2.05315 A18 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A19 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A20 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A21 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A22 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A23 2.05889 0.00000 0.00000 0.00001 0.00001 2.05889 A24 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A25 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A26 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A27 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A28 2.05889 0.00000 0.00000 0.00001 0.00001 2.05889 A29 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A30 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 D1 0.39476 0.00000 0.00000 -0.00006 -0.00006 0.39470 D2 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D3 -1.56686 0.00000 0.00000 -0.00003 -0.00003 -1.56689 D4 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D5 -0.72292 0.00000 0.00000 0.00005 0.00005 -0.72287 D6 1.13775 0.00000 0.00000 0.00004 0.00004 1.13779 D7 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D8 -0.39476 0.00000 0.00000 0.00006 0.00006 -0.39470 D9 1.56686 0.00000 0.00000 0.00003 0.00003 1.56689 D10 0.72292 0.00000 0.00000 -0.00005 -0.00005 0.72287 D11 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 D12 -1.13775 0.00000 0.00000 -0.00004 -0.00004 -1.13779 D13 -0.94286 0.00000 0.00000 -0.00002 -0.00002 -0.94288 D14 -3.09842 0.00000 0.00000 0.00000 0.00000 -3.09842 D15 1.17475 0.00000 0.00000 -0.00002 -0.00002 1.17474 D16 -3.09842 0.00000 0.00000 0.00000 0.00000 -3.09842 D17 1.02921 0.00000 0.00000 0.00003 0.00003 1.02923 D18 -0.98080 0.00000 0.00000 0.00001 0.00001 -0.98080 D19 1.17475 0.00000 0.00000 -0.00002 -0.00002 1.17474 D20 -0.98080 0.00000 0.00000 0.00001 0.00001 -0.98080 D21 -2.99081 0.00000 0.00000 -0.00002 -0.00002 -2.99083 D22 0.94286 0.00000 0.00000 0.00002 0.00002 0.94288 D23 -1.17475 0.00000 0.00000 0.00002 0.00002 -1.17474 D24 3.09842 0.00000 0.00000 0.00000 0.00000 3.09842 D25 -1.17475 0.00000 0.00000 0.00002 0.00002 -1.17474 D26 2.99081 0.00000 0.00000 0.00002 0.00002 2.99083 D27 0.98080 0.00000 0.00000 -0.00001 -0.00001 0.98080 D28 3.09842 0.00000 0.00000 0.00000 0.00000 3.09842 D29 0.98080 0.00000 0.00000 -0.00001 -0.00001 0.98080 D30 -1.02921 0.00000 0.00000 -0.00003 -0.00003 -1.02923 D31 -1.56686 0.00000 0.00000 -0.00003 -0.00003 -1.56689 D32 0.39476 0.00000 0.00000 -0.00006 -0.00006 0.39470 D33 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D34 1.13775 0.00000 0.00000 0.00004 0.00004 1.13779 D35 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D36 -0.72292 0.00000 0.00000 0.00005 0.00005 -0.72287 D37 1.56686 0.00000 0.00000 0.00003 0.00003 1.56689 D38 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D39 -0.39476 0.00000 0.00000 0.00006 0.00006 -0.39470 D40 -1.13775 0.00000 0.00000 -0.00004 -0.00004 -1.13779 D41 0.72292 0.00000 0.00000 -0.00005 -0.00005 0.72287 D42 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.921479D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9677 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9677 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6358 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6358 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9539 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2552 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9655 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6313 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4953 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3885 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7486 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9655 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2552 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6313 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4954 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7486 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3885 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6358 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6358 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9539 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6313 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3885 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7486 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2552 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9655 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4953 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6313 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7486 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3885 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9655 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2552 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4954 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6182 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6171 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7744 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5808 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4203 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1883 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6171 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6182 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7743 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4203 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5808 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1883 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0221 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5264 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.3085 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5264 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9692 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1959 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3085 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1959 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.361 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0221 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.3085 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5264 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.3085 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.361 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1959 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5264 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1959 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.9692 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7744 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6182 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6171 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1883 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5808 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4203 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7743 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6171 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6182 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1883 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4203 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 15:10:29 2015.