Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=1,71=2,74=-5,75=-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=4,11=1,14=-1,18=20,26=4/3(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=1,71=1,74=-5,75=-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=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00004 1.01036 1.20637 H 0.5231 1.20744 2.1258 H -1.06498 1.13085 1.2788 C 0.6273 1.29555 -0.00002 H 1.69596 1.41984 -0.00007 C -0.00004 1.01038 -1.20636 H 0.52294 1.20744 -2.12583 H -1.06506 1.13077 -1.27868 C -0.00004 -1.01036 1.20637 H -0.5231 -1.20744 2.1258 H 1.06498 -1.13085 1.2788 C -0.6273 -1.29555 -0.00002 H -1.69596 -1.41984 -0.00007 C 0.00004 -1.01038 -1.20636 H -0.52294 -1.20744 -2.12583 H 1.06506 -1.13077 -1.27868 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0065 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5549 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8902 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.438 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8466 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1788 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5295 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1773 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8903 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8441 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.552 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4369 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5549 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.438 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8466 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8144 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0065 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8902 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1788 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5295 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1773 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8441 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.552 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4369 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0083 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8903 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8163 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0512 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7439 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.4871 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8202 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2365 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4562 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.27 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.4744 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8368 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.4744 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2188 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.4188 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8368 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.4188 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9436 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7429 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8139 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4597 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0499 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.4931 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.2333 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9527 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8457 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.4088 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8457 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2612 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4843 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.4088 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4843 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2297 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2365 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4562 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0512 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7439 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.4871 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8202 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4597 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7429 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8139 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2333 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0499 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4931 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 0.000037 1.010363 1.206371 2 1 0 0.523096 1.207444 2.125800 3 1 0 -1.064975 1.130855 1.278801 4 6 0 0.627299 1.295554 -0.000018 5 1 0 1.695957 1.419843 -0.000067 6 6 0 -0.000037 1.010379 -1.206356 7 1 0 0.522941 1.207443 -2.125833 8 1 0 -1.065061 1.130773 -1.278684 9 6 0 -0.000037 -1.010363 1.206371 10 1 0 -0.523096 -1.207444 2.125800 11 1 0 1.064975 -1.130855 1.278801 12 6 0 -0.627299 -1.295554 -0.000018 13 1 0 -1.695957 -1.419843 -0.000067 14 6 0 0.000037 -1.010379 -1.206356 15 1 0 -0.522941 -1.207443 -2.125833 16 1 0 1.065061 -1.130773 -1.278684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801456 0.000000 4 C 1.389304 2.130193 2.127509 0.000000 5 H 2.121158 2.437217 3.056430 1.075861 0.000000 6 C 2.412727 3.378723 2.706402 1.389290 2.121129 7 H 3.378735 4.251633 3.757509 2.130198 2.437204 8 H 2.706369 3.757477 2.557485 2.127492 3.056410 9 C 2.020726 2.457170 2.392520 2.676972 3.199655 10 H 2.457170 2.631768 2.545326 3.479585 4.043036 11 H 2.392520 2.545326 3.106770 2.777481 2.922277 12 C 2.676972 3.479585 2.777481 2.878864 3.573640 13 H 3.199655 4.043036 2.922277 3.573640 4.423675 14 C 3.147165 4.036780 3.448933 2.676945 3.199571 15 H 4.036800 5.000226 4.165690 3.479531 4.042898 16 H 3.448802 4.165513 4.024021 2.777352 2.922077 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801469 0.000000 9 C 3.147165 4.036800 3.448802 0.000000 10 H 4.036780 5.000226 4.165513 1.076002 0.000000 11 H 3.448933 4.165690 4.024021 1.074251 1.801456 12 C 2.676945 3.479531 2.777352 1.389304 2.130193 13 H 3.199571 4.042898 2.922077 2.121158 2.437217 14 C 2.020758 2.457153 2.392529 2.412727 3.378723 15 H 2.457153 2.631643 2.545351 3.378735 4.251633 16 H 2.392529 2.545351 3.106768 2.706369 3.757477 11 12 13 14 15 11 H 0.000000 12 C 2.127509 0.000000 13 H 3.056430 1.075861 0.000000 14 C 2.706402 1.389290 2.121129 0.000000 15 H 3.757509 2.130198 2.437204 1.076001 0.000000 16 H 2.557485 2.127492 3.056410 1.074245 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 0.000037 1.010363 1.206371 2 1 0 0.523096 1.207444 2.125800 3 1 0 -1.064975 1.130855 1.278801 4 6 0 0.627299 1.295554 -0.000018 5 1 0 1.695957 1.419843 -0.000067 6 6 0 -0.000037 1.010379 -1.206356 7 1 0 0.522941 1.207443 -2.125833 8 1 0 -1.065061 1.130773 -1.278684 9 6 0 -0.000037 -1.010363 1.206371 10 1 0 -0.523096 -1.207444 2.125800 11 1 0 1.064975 -1.130855 1.278801 12 6 0 -0.627299 -1.295554 -0.000018 13 1 0 -1.695957 -1.419843 -0.000067 14 6 0 0.000037 -1.010379 -1.206356 15 1 0 -0.522941 -1.207443 -2.125833 16 1 0 1.065061 -1.130773 -1.278684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895640 4.0334633 2.4711551 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 231.7447460751 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -234.554419450 A.U. after 11 cycles NFock= 11 Conv=0.92D-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=27979634. 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= 9.91D-02 1.41D-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= 4.82D-03 2.22D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.17D-05 1.13D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 6.17D-07 1.64D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.58D-09 1.56D-05. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D-11 9.74D-07. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.53D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 -- -10.18065 -10.18065 -10.18064 -10.18063 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80941 -0.75410 -0.69866 -0.63360 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 -- -0.33789 -0.25140 -0.19863 Alpha virt. eigenvalues -- 0.00319 0.05031 0.11103 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31509 0.32009 Alpha virt. eigenvalues -- 0.36218 0.36527 0.50417 0.50724 0.51350 Alpha virt. eigenvalues -- 0.52533 0.57455 0.57516 0.60772 0.63212 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67287 0.73330 0.75329 Alpha virt. eigenvalues -- 0.80028 0.81749 0.82571 0.85334 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88493 0.91306 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96016 0.97167 0.99105 1.07676 1.17188 Alpha virt. eigenvalues -- 1.18946 1.22739 1.23553 1.38009 1.39785 Alpha virt. eigenvalues -- 1.41913 1.54310 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74792 1.79717 1.81751 1.90168 Alpha virt. eigenvalues -- 1.99367 2.02580 2.04819 2.07405 2.08751 Alpha virt. eigenvalues -- 2.10229 2.24485 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30171 2.30981 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60279 2.60510 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89769 4.17396 4.27045 4.28232 4.41839 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088367 0.362203 0.377033 0.566674 -0.054912 -0.046237 2 H 0.362203 0.574612 -0.042448 -0.028258 -0.007562 0.005821 3 H 0.377033 -0.042448 0.571767 -0.033447 0.005997 -0.009258 4 C 0.566674 -0.028258 -0.033447 4.786087 0.379933 0.566698 5 H -0.054912 -0.007562 0.005997 0.379933 0.617874 -0.054913 6 C -0.046237 0.005821 -0.009258 0.566698 -0.054913 5.088371 7 H 0.005821 -0.000231 -0.000096 -0.028258 -0.007562 0.362203 8 H -0.009259 -0.000096 0.005311 -0.033449 0.005998 0.377034 9 C 0.137315 -0.008704 -0.020603 -0.038327 -0.001118 -0.023382 10 H -0.008704 -0.000769 -0.002029 0.001938 -0.000045 0.000594 11 H -0.020603 -0.002029 0.002257 -0.006972 0.001549 -0.000202 12 C -0.038327 0.001938 -0.006972 -0.052427 -0.000374 -0.038328 13 H -0.001118 -0.000045 0.001549 -0.000374 0.000027 -0.001120 14 C -0.023382 0.000594 -0.000202 -0.038328 -0.001120 0.137284 15 H 0.000594 -0.000002 -0.000044 0.001937 -0.000045 -0.008703 16 H -0.000202 -0.000044 0.000080 -0.006973 0.001550 -0.020602 7 8 9 10 11 12 1 C 0.005821 -0.009259 0.137315 -0.008704 -0.020603 -0.038327 2 H -0.000231 -0.000096 -0.008704 -0.000769 -0.002029 0.001938 3 H -0.000096 0.005311 -0.020603 -0.002029 0.002257 -0.006972 4 C -0.028258 -0.033449 -0.038327 0.001938 -0.006972 -0.052427 5 H -0.007562 0.005998 -0.001118 -0.000045 0.001549 -0.000374 6 C 0.362203 0.377034 -0.023382 0.000594 -0.000202 -0.038328 7 H 0.574608 -0.042448 0.000594 -0.000002 -0.000044 0.001937 8 H -0.042448 0.571766 -0.000202 -0.000044 0.000080 -0.006973 9 C 0.000594 -0.000202 5.088367 0.362203 0.377033 0.566674 10 H -0.000002 -0.000044 0.362203 0.574612 -0.042448 -0.028258 11 H -0.000044 0.000080 0.377033 -0.042448 0.571767 -0.033447 12 C 0.001937 -0.006973 0.566674 -0.028258 -0.033447 4.786087 13 H -0.000045 0.001550 -0.054912 -0.007562 0.005997 0.379933 14 C -0.008703 -0.020602 -0.046237 0.005821 -0.009258 0.566698 15 H -0.000770 -0.002028 0.005821 -0.000231 -0.000096 -0.028258 16 H -0.002028 0.002257 -0.009259 -0.000096 0.005311 -0.033449 13 14 15 16 1 C -0.001118 -0.023382 0.000594 -0.000202 2 H -0.000045 0.000594 -0.000002 -0.000044 3 H 0.001549 -0.000202 -0.000044 0.000080 4 C -0.000374 -0.038328 0.001937 -0.006973 5 H 0.000027 -0.001120 -0.000045 0.001550 6 C -0.001120 0.137284 -0.008703 -0.020602 7 H -0.000045 -0.008703 -0.000770 -0.002028 8 H 0.001550 -0.020602 -0.002028 0.002257 9 C -0.054912 -0.046237 0.005821 -0.009259 10 H -0.007562 0.005821 -0.000231 -0.000096 11 H 0.005997 -0.009258 -0.000096 0.005311 12 C 0.379933 0.566698 -0.028258 -0.033449 13 H 0.617874 -0.054913 -0.007562 0.005998 14 C -0.054913 5.088371 0.362203 0.377034 15 H -0.007562 0.362203 0.574608 -0.042448 16 H 0.005998 0.377034 -0.042448 0.571766 Mulliken charges: 1 1 C -0.335263 2 H 0.145020 3 H 0.151106 4 C -0.036455 5 H 0.114723 6 C -0.335259 7 H 0.145023 8 H 0.151106 9 C -0.335263 10 H 0.145020 11 H 0.151106 12 C -0.036455 13 H 0.114723 14 C -0.335259 15 H 0.145023 16 H 0.151106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039137 4 C 0.078268 6 C -0.039131 9 C -0.039137 12 C 0.078268 14 C -0.039131 APT charges: 1 1 C -0.870141 2 H 0.496840 3 H 0.367349 4 C -0.409708 5 H 0.421588 6 C -0.870089 7 H 0.496840 8 H 0.367321 9 C -0.870141 10 H 0.496840 11 H 0.367349 12 C -0.409708 13 H 0.421588 14 C -0.870089 15 H 0.496840 16 H 0.367321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005951 4 C 0.011880 6 C -0.005929 9 C -0.005951 12 C 0.011880 14 C -0.005929 Electronic spatial extent (au): = 567.6701 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= -35.6904 YY= -42.6495 ZZ= -35.4620 XY= -0.0053 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2436 YY= -4.7155 ZZ= 2.4720 XY= -0.0053 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= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.4059 YYYY= -374.0088 ZZZZ= -312.5139 XXXY= -29.2277 XXXZ= 0.0000 YYYX= -32.9224 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.5240 XXZZ= -70.1136 YYZZ= -109.9926 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.2025 N-N= 2.317447460751D+02 E-N=-1.005884377270D+03 KE= 2.325120698647D+02 Symmetry A KE= 1.167753392551D+02 Symmetry B KE= 1.157367306097D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.236 21.500 115.266 0.000 0.000 121.008 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 0.002589736 -0.006625709 0.002009531 2 1 0.003603500 0.002942179 0.008012178 3 1 -0.009116914 0.001683285 0.001055286 4 6 -0.001633978 0.009759182 0.000000359 5 1 0.010148353 -0.000000120 0.000001328 6 6 0.002592958 -0.006620664 -0.002008906 7 1 0.003602525 0.002944402 -0.008012479 8 1 -0.009120414 0.001683861 -0.001057297 9 6 -0.002589736 0.006625709 0.002009531 10 1 -0.003603500 -0.002942179 0.008012178 11 1 0.009116914 -0.001683285 0.001055286 12 6 0.001633978 -0.009759182 0.000000359 13 1 -0.010148353 0.000000120 0.000001328 14 6 -0.002592958 0.006620664 -0.002008906 15 1 -0.003602525 -0.002944402 -0.008012479 16 1 0.009120414 -0.001683861 -0.001057297 ------------------------------------------------------------------- Cartesian Forces: Max 0.010148353 RMS 0.005228218 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012544200 RMS 0.004204978 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 --- -0.03938 0.00491 0.00795 0.00990 0.01201 Eigenvalues --- 0.01533 0.02477 0.02615 0.03859 0.03979 Eigenvalues --- 0.04150 0.04302 0.05336 0.05419 0.05419 Eigenvalues --- 0.05597 0.05683 0.05837 0.06150 0.06772 Eigenvalues --- 0.06967 0.07243 0.08247 0.10865 0.11934 Eigenvalues --- 0.13729 0.14575 0.15205 0.37507 0.37918 Eigenvalues --- 0.38037 0.38157 0.38182 0.38292 0.38301 Eigenvalues --- 0.38591 0.38663 0.38726 0.38929 0.45491 Eigenvalues --- 0.49225 0.51923 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D34 1 -0.56644 0.56642 0.11273 0.11273 0.11272 D2 D41 D19 D33 D1 1 0.11272 0.10985 0.10985 0.10984 0.10984 RFO step: Lambda0=3.946856071D-10 Lambda=-4.47522336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01620757 RMS(Int)= 0.00045832 Iteration 2 RMS(Cart)= 0.00033399 RMS(Int)= 0.00027634 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027634 ClnCor: largest displacement from symmetrization is 3.64D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R2 2.03004 0.00930 0.00000 0.02477 0.02477 2.05481 R3 2.62540 0.01254 0.00000 0.02825 0.02825 2.65366 R4 3.81862 0.00288 0.00000 -0.04394 -0.04394 3.77468 R5 2.03308 0.01008 0.00000 0.02604 0.02604 2.05913 R6 2.62538 0.01254 0.00000 0.02828 0.02828 2.65365 R7 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R8 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R9 3.81868 0.00289 0.00000 -0.04401 -0.04401 3.77467 R10 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R11 2.03004 0.00930 0.00000 0.02477 0.02477 2.05481 R12 2.62540 0.01254 0.00000 0.02825 0.02825 2.65366 R13 2.03308 0.01008 0.00000 0.02604 0.02604 2.05913 R14 2.62538 0.01254 0.00000 0.02828 0.02828 2.65365 R15 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R16 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 A1 1.98644 -0.00042 0.00000 -0.01492 -0.01546 1.97098 A2 2.07706 0.00002 0.00000 -0.00680 -0.00750 2.06955 A3 1.75501 0.00088 0.00000 0.02448 0.02446 1.77947 A4 2.07503 -0.00029 0.00000 -0.01064 -0.01116 2.06386 A5 1.68316 -0.00028 0.00000 0.01151 0.01164 1.69480 A6 1.77756 0.00060 0.00000 0.02126 0.02126 1.79882 A7 2.06261 -0.00022 0.00000 -0.00603 -0.00640 2.05621 A8 2.10364 0.00012 0.00000 -0.00494 -0.00559 2.09805 A9 2.06258 -0.00022 0.00000 -0.00601 -0.00638 2.05621 A10 2.07709 0.00002 0.00000 -0.00682 -0.00753 2.06956 A11 2.07503 -0.00029 0.00000 -0.01064 -0.01117 2.06386 A12 1.77752 0.00060 0.00000 0.02129 0.02129 1.79880 A13 1.98647 -0.00042 0.00000 -0.01495 -0.01549 1.97098 A14 1.75496 0.00088 0.00000 0.02453 0.02451 1.77947 A15 1.68314 -0.00027 0.00000 0.01154 0.01167 1.69481 A16 1.75501 0.00088 0.00000 0.02448 0.02446 1.77947 A17 1.68316 -0.00028 0.00000 0.01151 0.01164 1.69480 A18 1.77756 0.00060 0.00000 0.02126 0.02126 1.79882 A19 1.98644 -0.00042 0.00000 -0.01492 -0.01546 1.97098 A20 2.07706 0.00002 0.00000 -0.00680 -0.00750 2.06955 A21 2.07503 -0.00029 0.00000 -0.01064 -0.01116 2.06386 A22 2.06261 -0.00022 0.00000 -0.00603 -0.00640 2.05621 A23 2.10364 0.00012 0.00000 -0.00494 -0.00559 2.09805 A24 2.06258 -0.00022 0.00000 -0.00601 -0.00638 2.05621 A25 1.77752 0.00060 0.00000 0.02129 0.02129 1.79880 A26 1.75496 0.00088 0.00000 0.02453 0.02451 1.77947 A27 1.68314 -0.00027 0.00000 0.01154 0.01167 1.69481 A28 2.07709 0.00002 0.00000 -0.00682 -0.00753 2.06956 A29 2.07503 -0.00029 0.00000 -0.01064 -0.01117 2.06386 A30 1.98647 -0.00042 0.00000 -0.01495 -0.01549 1.97098 D1 0.31505 0.00131 0.00000 0.05609 0.05588 0.37094 D2 3.10222 0.00024 0.00000 0.00149 0.00135 3.10357 D3 2.87084 -0.00011 0.00000 -0.00814 -0.00796 2.86288 D4 -0.62518 -0.00117 0.00000 -0.06274 -0.06249 -0.68767 D5 -1.59238 -0.00017 0.00000 0.01508 0.01505 -1.57733 D6 1.19479 -0.00123 0.00000 -0.03952 -0.03948 1.15530 D7 1.03446 -0.00051 0.00000 -0.00693 -0.00715 1.02731 D8 -0.98566 -0.00019 0.00000 0.00031 0.00023 -0.98543 D9 -3.10384 0.00005 0.00000 0.00238 0.00241 -3.10143 D10 -0.98566 -0.00019 0.00000 0.00031 0.00023 -0.98543 D11 -3.00579 0.00013 0.00000 0.00755 0.00761 -2.99818 D12 1.15923 0.00037 0.00000 0.00962 0.00979 1.16901 D13 -3.10384 0.00005 0.00000 0.00238 0.00241 -3.10143 D14 1.15923 0.00037 0.00000 0.00962 0.00979 1.16901 D15 -0.95895 0.00061 0.00000 0.01169 0.01196 -0.94698 D16 -3.10220 -0.00024 0.00000 -0.00153 -0.00140 -3.10360 D17 0.62507 0.00117 0.00000 0.06281 0.06257 0.68764 D18 -1.19485 0.00123 0.00000 0.03955 0.03951 -1.15534 D19 -0.31503 -0.00131 0.00000 -0.05614 -0.05593 -0.37096 D20 -2.87095 0.00011 0.00000 0.00821 0.00803 -2.86291 D21 1.59232 0.00017 0.00000 -0.01506 -0.01503 1.57729 D22 0.95910 -0.00061 0.00000 -0.01177 -0.01204 0.94706 D23 3.10399 -0.00005 0.00000 -0.00246 -0.00249 3.10151 D24 -1.15905 -0.00037 0.00000 -0.00971 -0.00988 -1.16893 D25 3.10399 -0.00005 0.00000 -0.00246 -0.00249 3.10151 D26 -1.03430 0.00051 0.00000 0.00685 0.00707 -1.02723 D27 0.98584 0.00019 0.00000 -0.00040 -0.00032 0.98552 D28 -1.15905 -0.00037 0.00000 -0.00971 -0.00988 -1.16893 D29 0.98584 0.00019 0.00000 -0.00040 -0.00032 0.98552 D30 3.00598 -0.00013 0.00000 -0.00765 -0.00771 2.99827 D31 -1.59238 -0.00017 0.00000 0.01508 0.01505 -1.57733 D32 1.19479 -0.00123 0.00000 -0.03952 -0.03948 1.15530 D33 0.31505 0.00131 0.00000 0.05609 0.05588 0.37094 D34 3.10222 0.00024 0.00000 0.00149 0.00135 3.10357 D35 2.87084 -0.00011 0.00000 -0.00814 -0.00796 2.86288 D36 -0.62518 -0.00117 0.00000 -0.06274 -0.06249 -0.68767 D37 -1.19485 0.00123 0.00000 0.03955 0.03951 -1.15534 D38 -3.10220 -0.00024 0.00000 -0.00153 -0.00140 -3.10360 D39 0.62507 0.00117 0.00000 0.06281 0.06257 0.68764 D40 1.59232 0.00017 0.00000 -0.01506 -0.01503 1.57729 D41 -0.31503 -0.00131 0.00000 -0.05614 -0.05593 -0.37096 D42 -2.87095 0.00011 0.00000 0.00821 0.00803 -2.86291 Item Value Threshold Converged? Maximum Force 0.012544 0.000450 NO RMS Force 0.004205 0.000300 NO Maximum Displacement 0.036498 0.001800 NO RMS Displacement 0.016069 0.001200 NO Predicted change in Energy=-2.363654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003959 0.998729 1.217403 2 1 0 0.528233 1.222209 2.145114 3 1 0 -1.071737 1.137486 1.294711 4 6 0 0.628973 1.313688 -0.000007 5 1 0 1.712343 1.430450 -0.000025 6 6 0 0.003923 0.998727 -1.217397 7 1 0 0.528151 1.222224 -2.145130 8 1 0 -1.071781 1.137453 -1.294656 9 6 0 -0.003959 -0.998729 1.217403 10 1 0 -0.528233 -1.222209 2.145114 11 1 0 1.071737 -1.137486 1.294711 12 6 0 -0.628973 -1.313688 -0.000007 13 1 0 -1.712343 -1.430450 -0.000025 14 6 0 -0.003923 -0.998727 -1.217397 15 1 0 -0.528151 -1.222224 -2.145130 16 1 0 1.071781 -1.137453 -1.294656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088786 0.000000 3 H 1.087360 1.813910 0.000000 4 C 1.404254 2.149433 2.144705 0.000000 5 H 2.141749 2.459085 3.084359 1.089644 0.000000 6 C 2.434800 3.410473 2.736236 1.404253 2.141747 7 H 3.410477 4.290244 3.794645 2.149437 2.459094 8 H 2.736220 3.794634 2.589367 2.144700 3.084357 9 C 1.997474 2.465045 2.389465 2.688859 3.213835 10 H 2.465045 2.662950 2.566465 3.517307 4.081471 11 H 2.389465 2.566465 3.125697 2.807239 2.946356 12 C 2.688859 3.517307 2.807239 2.912994 3.607223 13 H 3.213835 4.081471 2.946356 3.607223 4.462424 14 C 3.149309 4.064755 3.466168 2.688840 3.213793 15 H 4.064776 5.049494 4.206688 3.517291 4.081418 16 H 3.466115 4.206598 4.058921 2.807184 2.946272 6 7 8 9 10 6 C 0.000000 7 H 1.088786 0.000000 8 H 1.087360 1.813911 0.000000 9 C 3.149309 4.064776 3.466115 0.000000 10 H 4.064755 5.049494 4.206598 1.088786 0.000000 11 H 3.466168 4.206688 4.058921 1.087360 1.813910 12 C 2.688840 3.517291 2.807184 1.404254 2.149433 13 H 3.213793 4.081418 2.946272 2.141749 2.459085 14 C 1.997470 2.465039 2.389468 2.434800 3.410473 15 H 2.465039 2.662912 2.566499 3.410477 4.290244 16 H 2.389468 2.566499 3.125708 2.736220 3.794634 11 12 13 14 15 11 H 0.000000 12 C 2.144705 0.000000 13 H 3.084359 1.089644 0.000000 14 C 2.736236 1.404253 2.141747 0.000000 15 H 3.794645 2.149437 2.459094 1.088786 0.000000 16 H 2.589367 2.144700 3.084357 1.087360 1.813911 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 0.000018 0.998737 1.217403 2 1 0 0.523407 1.224284 2.145114 3 1 0 -1.076217 1.133248 1.294711 4 6 0 0.623785 1.316160 -0.000008 5 1 0 1.706685 1.437196 -0.000025 6 6 0 -0.000018 0.998735 -1.217397 7 1 0 0.523325 1.224299 -2.145130 8 1 0 -1.076260 1.133215 -1.294656 9 6 0 -0.000018 -0.998737 1.217403 10 1 0 -0.523407 -1.224284 2.145114 11 1 0 1.076217 -1.133248 1.294711 12 6 0 -0.623785 -1.316160 -0.000008 13 1 0 -1.706685 -1.437196 -0.000025 14 6 0 0.000018 -0.998735 -1.217397 15 1 0 -0.523325 -1.224299 -2.145130 16 1 0 1.076260 -1.133215 -1.294656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5179014 4.0166943 2.4432007 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 230.1833188766 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002055 Ang= -0.24 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.556844128 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000385689 -0.001453885 0.000205383 2 1 0.000099802 0.000258920 0.000418710 3 1 -0.000452949 0.000258477 0.000150531 4 6 -0.000415709 0.001582044 0.000000898 5 1 0.000557878 -0.000272588 0.000000062 6 6 0.000385904 -0.001454294 -0.000205654 7 1 0.000100170 0.000259013 -0.000418635 8 1 -0.000453319 0.000258774 -0.000151296 9 6 -0.000385689 0.001453885 0.000205383 10 1 -0.000099802 -0.000258920 0.000418710 11 1 0.000452949 -0.000258477 0.000150531 12 6 0.000415709 -0.001582044 0.000000898 13 1 -0.000557878 0.000272588 0.000000062 14 6 -0.000385904 0.001454294 -0.000205654 15 1 -0.000100170 -0.000259013 -0.000418635 16 1 0.000453319 -0.000258774 -0.000151296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582044 RMS 0.000604387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850863 RMS 0.000267946 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 --- -0.03937 0.00491 0.00847 0.01026 0.01201 Eigenvalues --- 0.01536 0.02476 0.02614 0.03857 0.03977 Eigenvalues --- 0.04148 0.04306 0.05334 0.05416 0.05425 Eigenvalues --- 0.05595 0.05681 0.05835 0.06152 0.06768 Eigenvalues --- 0.06964 0.07241 0.08272 0.10857 0.11914 Eigenvalues --- 0.13716 0.14575 0.15195 0.37504 0.37917 Eigenvalues --- 0.37954 0.38157 0.38182 0.38283 0.38301 Eigenvalues --- 0.38511 0.38591 0.38663 0.38928 0.45487 Eigenvalues --- 0.49225 0.51495 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D34 1 -0.56805 0.56802 0.11075 0.11075 0.11074 D2 D41 D19 D33 D1 1 0.11074 0.10757 0.10757 0.10756 0.10756 RFO step: Lambda0=6.977370071D-13 Lambda=-1.37909741D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606040 RMS(Int)= 0.00007512 Iteration 2 RMS(Cart)= 0.00005428 RMS(Int)= 0.00005370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005370 ClnCor: largest displacement from symmetrization is 9.06D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 0.00046 0.00000 0.00207 0.00207 2.05958 R2 2.05481 0.00049 0.00000 0.00225 0.00225 2.05707 R3 2.65366 0.00085 0.00000 0.00524 0.00524 2.65889 R4 3.77468 -0.00028 0.00000 -0.04818 -0.04818 3.72650 R5 2.05913 0.00053 0.00000 0.00181 0.00181 2.06094 R6 2.65365 0.00085 0.00000 0.00524 0.00524 2.65889 R7 2.05751 0.00046 0.00000 0.00207 0.00207 2.05958 R8 2.05481 0.00049 0.00000 0.00225 0.00225 2.05707 R9 3.77467 -0.00028 0.00000 -0.04818 -0.04818 3.72649 R10 2.05751 0.00046 0.00000 0.00207 0.00207 2.05958 R11 2.05481 0.00049 0.00000 0.00225 0.00225 2.05707 R12 2.65366 0.00085 0.00000 0.00524 0.00524 2.65889 R13 2.05913 0.00053 0.00000 0.00181 0.00181 2.06094 R14 2.65365 0.00085 0.00000 0.00524 0.00524 2.65889 R15 2.05751 0.00046 0.00000 0.00207 0.00207 2.05958 R16 2.05481 0.00049 0.00000 0.00225 0.00225 2.05707 A1 1.97098 -0.00009 0.00000 -0.00657 -0.00668 1.96430 A2 2.06955 0.00002 0.00000 -0.00467 -0.00476 2.06479 A3 1.77947 0.00009 0.00000 0.00663 0.00663 1.78611 A4 2.06386 -0.00007 0.00000 -0.00429 -0.00443 2.05943 A5 1.69480 0.00005 0.00000 0.00943 0.00944 1.70424 A6 1.79882 0.00009 0.00000 0.00899 0.00902 1.80784 A7 2.05621 -0.00006 0.00000 -0.00238 -0.00246 2.05375 A8 2.09805 0.00004 0.00000 -0.00422 -0.00436 2.09368 A9 2.05621 -0.00006 0.00000 -0.00238 -0.00246 2.05375 A10 2.06956 0.00002 0.00000 -0.00468 -0.00477 2.06479 A11 2.06386 -0.00007 0.00000 -0.00428 -0.00442 2.05943 A12 1.79880 0.00009 0.00000 0.00901 0.00903 1.80783 A13 1.97098 -0.00009 0.00000 -0.00658 -0.00668 1.96430 A14 1.77947 0.00009 0.00000 0.00664 0.00664 1.78611 A15 1.69481 0.00005 0.00000 0.00942 0.00943 1.70424 A16 1.77947 0.00009 0.00000 0.00663 0.00663 1.78611 A17 1.69480 0.00005 0.00000 0.00943 0.00944 1.70424 A18 1.79882 0.00009 0.00000 0.00899 0.00902 1.80784 A19 1.97098 -0.00009 0.00000 -0.00657 -0.00668 1.96430 A20 2.06955 0.00002 0.00000 -0.00467 -0.00476 2.06479 A21 2.06386 -0.00007 0.00000 -0.00429 -0.00443 2.05943 A22 2.05621 -0.00006 0.00000 -0.00238 -0.00246 2.05375 A23 2.09805 0.00004 0.00000 -0.00422 -0.00436 2.09368 A24 2.05621 -0.00006 0.00000 -0.00238 -0.00246 2.05375 A25 1.79880 0.00009 0.00000 0.00901 0.00903 1.80783 A26 1.77947 0.00009 0.00000 0.00664 0.00664 1.78611 A27 1.69481 0.00005 0.00000 0.00942 0.00943 1.70424 A28 2.06956 0.00002 0.00000 -0.00468 -0.00477 2.06479 A29 2.06386 -0.00007 0.00000 -0.00428 -0.00442 2.05943 A30 1.97098 -0.00009 0.00000 -0.00658 -0.00668 1.96430 D1 0.37094 0.00024 0.00000 0.02081 0.02077 0.39171 D2 3.10357 -0.00001 0.00000 -0.00378 -0.00380 3.09977 D3 2.86288 -0.00002 0.00000 -0.00652 -0.00649 2.85639 D4 -0.68767 -0.00027 0.00000 -0.03111 -0.03106 -0.71873 D5 -1.57733 0.00007 0.00000 0.00873 0.00872 -1.56861 D6 1.15530 -0.00019 0.00000 -0.01587 -0.01585 1.13946 D7 1.02731 -0.00006 0.00000 0.00084 0.00082 1.02813 D8 -0.98543 -0.00001 0.00000 0.00339 0.00340 -0.98203 D9 -3.10143 0.00003 0.00000 0.00211 0.00212 -3.09931 D10 -0.98543 -0.00001 0.00000 0.00339 0.00340 -0.98203 D11 -2.99818 0.00005 0.00000 0.00595 0.00598 -2.99220 D12 1.16901 0.00008 0.00000 0.00467 0.00469 1.17371 D13 -3.10143 0.00003 0.00000 0.00211 0.00212 -3.09931 D14 1.16901 0.00008 0.00000 0.00467 0.00469 1.17371 D15 -0.94698 0.00012 0.00000 0.00339 0.00341 -0.94358 D16 -3.10360 0.00001 0.00000 0.00380 0.00382 -3.09977 D17 0.68764 0.00027 0.00000 0.03114 0.03109 0.71872 D18 -1.15534 0.00019 0.00000 0.01589 0.01588 -1.13946 D19 -0.37096 -0.00024 0.00000 -0.02079 -0.02075 -0.39171 D20 -2.86291 0.00002 0.00000 0.00655 0.00651 -2.85640 D21 1.57729 -0.00007 0.00000 -0.00870 -0.00870 1.56860 D22 0.94706 -0.00012 0.00000 -0.00345 -0.00347 0.94359 D23 3.10151 -0.00003 0.00000 -0.00218 -0.00218 3.09933 D24 -1.16893 -0.00008 0.00000 -0.00474 -0.00476 -1.17369 D25 3.10151 -0.00003 0.00000 -0.00218 -0.00218 3.09933 D26 -1.02723 0.00006 0.00000 -0.00090 -0.00089 -1.02812 D27 0.98552 0.00001 0.00000 -0.00346 -0.00347 0.98205 D28 -1.16893 -0.00008 0.00000 -0.00474 -0.00476 -1.17369 D29 0.98552 0.00001 0.00000 -0.00346 -0.00347 0.98205 D30 2.99827 -0.00005 0.00000 -0.00602 -0.00605 2.99221 D31 -1.57733 0.00007 0.00000 0.00873 0.00872 -1.56861 D32 1.15530 -0.00019 0.00000 -0.01587 -0.01585 1.13946 D33 0.37094 0.00024 0.00000 0.02081 0.02077 0.39171 D34 3.10357 -0.00001 0.00000 -0.00378 -0.00380 3.09977 D35 2.86288 -0.00002 0.00000 -0.00652 -0.00649 2.85639 D36 -0.68767 -0.00027 0.00000 -0.03111 -0.03106 -0.71873 D37 -1.15534 0.00019 0.00000 0.01589 0.01588 -1.13946 D38 -3.10360 0.00001 0.00000 0.00380 0.00382 -3.09977 D39 0.68764 0.00027 0.00000 0.03114 0.03109 0.71872 D40 1.57729 -0.00007 0.00000 -0.00870 -0.00870 1.56860 D41 -0.37096 -0.00024 0.00000 -0.02079 -0.02075 -0.39171 D42 -2.86291 0.00002 0.00000 0.00655 0.00651 -2.85640 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.024089 0.001800 NO RMS Displacement 0.006053 0.001200 NO Predicted change in Energy=-6.989388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003649 0.985982 1.218272 2 1 0 0.528052 1.216896 2.145376 3 1 0 -1.071674 1.134793 1.298786 4 6 0 0.626451 1.314086 0.000000 5 1 0 1.711199 1.426948 -0.000003 6 6 0 0.003642 0.985981 -1.218268 7 1 0 0.528036 1.216899 -2.145376 8 1 0 -1.071683 1.134786 -1.298773 9 6 0 -0.003649 -0.985982 1.218272 10 1 0 -0.528052 -1.216896 2.145376 11 1 0 1.071674 -1.134793 1.298786 12 6 0 -0.626451 -1.314086 0.000000 13 1 0 -1.711199 -1.426948 -0.000003 14 6 0 -0.003642 -0.985981 -1.218268 15 1 0 -0.528036 -1.216899 -2.145376 16 1 0 1.071683 -1.134786 -1.298773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088553 1.811789 0.000000 4 C 1.407025 2.149829 2.145372 0.000000 5 H 2.143449 2.458986 3.084897 1.090603 0.000000 6 C 2.436540 3.412100 2.741169 1.407026 2.143449 7 H 3.412101 4.290753 3.798430 2.149830 2.458988 8 H 2.741167 3.798428 2.597559 2.145372 3.084897 9 C 1.971977 2.448448 2.375889 2.677970 3.201113 10 H 2.448448 2.653054 2.557866 3.513031 4.075145 11 H 2.375889 2.557866 3.121692 2.807503 2.942509 12 C 2.677970 3.513031 2.807503 2.911538 3.602482 13 H 3.201113 4.075145 2.942509 3.602482 4.456179 14 C 3.134552 4.055794 3.460337 2.677966 3.201105 15 H 4.055799 5.044724 4.205740 3.513029 4.075136 16 H 3.460327 4.205723 4.061069 2.807493 2.942493 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088553 1.811790 0.000000 9 C 3.134552 4.055799 3.460327 0.000000 10 H 4.055794 5.044724 4.205723 1.089882 0.000000 11 H 3.460337 4.205740 4.061069 1.088553 1.811789 12 C 2.677966 3.513029 2.807493 1.407025 2.149829 13 H 3.201105 4.075136 2.942493 2.143449 2.458986 14 C 1.971976 2.448447 2.375888 2.436540 3.412100 15 H 2.448447 2.653049 2.557873 3.412101 4.290753 16 H 2.375888 2.557873 3.121694 2.741167 3.798428 11 12 13 14 15 11 H 0.000000 12 C 2.145372 0.000000 13 H 3.084897 1.090603 0.000000 14 C 2.741169 1.407026 2.143449 0.000000 15 H 3.798430 2.149830 2.458988 1.089882 0.000000 16 H 2.597559 2.145372 3.084897 1.088553 1.811790 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 0.000003 0.985989 1.218270 2 1 0 0.523549 1.218840 2.145375 3 1 0 -1.075863 1.130823 1.298784 4 6 0 0.621589 1.316393 -0.000001 5 1 0 1.705911 1.433265 -0.000004 6 6 0 -0.000003 0.985988 -1.218269 7 1 0 0.523534 1.218843 -2.145378 8 1 0 -1.075871 1.130816 -1.298774 9 6 0 -0.000003 -0.985989 1.218270 10 1 0 -0.523549 -1.218840 2.145375 11 1 0 1.075863 -1.130823 1.298784 12 6 0 -0.621589 -1.316393 -0.000001 13 1 0 -1.705911 -1.433265 -0.000004 14 6 0 0.000003 -0.985988 -1.218269 15 1 0 -0.523534 -1.218843 -2.145378 16 1 0 1.075871 -1.130816 -1.298774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5162537 4.0609637 2.4564365 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 230.5462444207 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000143 Ang= -0.02 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.556923944 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000038672 -0.000203516 0.000178172 2 1 -0.000031741 0.000000785 -0.000023342 3 1 0.000029062 0.000024752 0.000027192 4 6 0.000106094 0.000181016 -0.000000085 5 1 -0.000052352 -0.000050033 0.000000011 6 6 -0.000038687 -0.000203703 -0.000178048 7 1 -0.000031689 0.000000741 0.000023406 8 1 0.000029125 0.000024872 -0.000027307 9 6 0.000038672 0.000203516 0.000178172 10 1 0.000031741 -0.000000785 -0.000023342 11 1 -0.000029062 -0.000024752 0.000027192 12 6 -0.000106094 -0.000181016 -0.000000085 13 1 0.000052352 0.000050033 0.000000011 14 6 0.000038687 0.000203703 -0.000178048 15 1 0.000031689 -0.000000741 0.000023406 16 1 -0.000029125 -0.000024872 -0.000027307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203703 RMS 0.000092676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184727 RMS 0.000047007 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 --- -0.03936 0.00491 0.00740 0.00993 0.01201 Eigenvalues --- 0.01535 0.02476 0.02614 0.03855 0.03976 Eigenvalues --- 0.04146 0.04303 0.05333 0.05413 0.05426 Eigenvalues --- 0.05591 0.05678 0.05834 0.06153 0.06764 Eigenvalues --- 0.06961 0.07239 0.08273 0.10847 0.11892 Eigenvalues --- 0.13701 0.14565 0.15183 0.37501 0.37917 Eigenvalues --- 0.37955 0.38156 0.38182 0.38283 0.38301 Eigenvalues --- 0.38516 0.38591 0.38663 0.38927 0.45484 Eigenvalues --- 0.49224 0.51364 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D34 1 -0.56841 0.56840 0.11003 0.11003 0.11002 D2 D41 D19 D33 D1 1 0.11002 0.10670 0.10670 0.10669 0.10669 RFO step: Lambda0=2.528637022D-13 Lambda=-4.80063300D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151323 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 ClnCor: largest displacement from symmetrization is 4.51D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00004 0.00000 0.00007 0.00007 2.05965 R2 2.05707 -0.00002 0.00000 0.00012 0.00012 2.05719 R3 2.65889 0.00018 0.00000 0.00117 0.00117 2.66006 R4 3.72650 -0.00011 0.00000 -0.01088 -0.01088 3.71562 R5 2.06094 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R6 2.65889 0.00018 0.00000 0.00117 0.00117 2.66006 R7 2.05958 -0.00004 0.00000 0.00007 0.00007 2.05965 R8 2.05707 -0.00002 0.00000 0.00012 0.00012 2.05719 R9 3.72649 -0.00011 0.00000 -0.01087 -0.01087 3.71562 R10 2.05958 -0.00004 0.00000 0.00007 0.00007 2.05965 R11 2.05707 -0.00002 0.00000 0.00012 0.00012 2.05719 R12 2.65889 0.00018 0.00000 0.00117 0.00117 2.66006 R13 2.06094 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R14 2.65889 0.00018 0.00000 0.00117 0.00117 2.66006 R15 2.05958 -0.00004 0.00000 0.00007 0.00007 2.05965 R16 2.05707 -0.00002 0.00000 0.00012 0.00012 2.05719 A1 1.96430 -0.00002 0.00000 -0.00134 -0.00134 1.96296 A2 2.06479 0.00002 0.00000 -0.00108 -0.00108 2.06371 A3 1.78611 0.00000 0.00000 0.00111 0.00111 1.78722 A4 2.05943 -0.00001 0.00000 -0.00071 -0.00071 2.05872 A5 1.70424 0.00002 0.00000 0.00213 0.00213 1.70637 A6 1.80784 -0.00001 0.00000 0.00161 0.00161 1.80945 A7 2.05375 -0.00002 0.00000 -0.00053 -0.00053 2.05322 A8 2.09368 0.00003 0.00000 -0.00070 -0.00071 2.09298 A9 2.05375 -0.00002 0.00000 -0.00053 -0.00053 2.05322 A10 2.06479 0.00002 0.00000 -0.00108 -0.00108 2.06371 A11 2.05943 -0.00001 0.00000 -0.00070 -0.00071 2.05872 A12 1.80783 -0.00001 0.00000 0.00162 0.00162 1.80945 A13 1.96430 -0.00002 0.00000 -0.00134 -0.00134 1.96296 A14 1.78611 0.00000 0.00000 0.00111 0.00111 1.78722 A15 1.70424 0.00002 0.00000 0.00213 0.00213 1.70637 A16 1.78611 0.00000 0.00000 0.00111 0.00111 1.78722 A17 1.70424 0.00002 0.00000 0.00213 0.00213 1.70637 A18 1.80784 -0.00001 0.00000 0.00161 0.00161 1.80945 A19 1.96430 -0.00002 0.00000 -0.00134 -0.00134 1.96296 A20 2.06479 0.00002 0.00000 -0.00108 -0.00108 2.06371 A21 2.05943 -0.00001 0.00000 -0.00071 -0.00071 2.05872 A22 2.05375 -0.00002 0.00000 -0.00053 -0.00053 2.05322 A23 2.09368 0.00003 0.00000 -0.00070 -0.00071 2.09298 A24 2.05375 -0.00002 0.00000 -0.00053 -0.00053 2.05322 A25 1.80783 -0.00001 0.00000 0.00162 0.00162 1.80945 A26 1.78611 0.00000 0.00000 0.00111 0.00111 1.78722 A27 1.70424 0.00002 0.00000 0.00213 0.00213 1.70637 A28 2.06479 0.00002 0.00000 -0.00108 -0.00108 2.06371 A29 2.05943 -0.00001 0.00000 -0.00070 -0.00071 2.05872 A30 1.96430 -0.00002 0.00000 -0.00134 -0.00134 1.96296 D1 0.39171 0.00002 0.00000 0.00361 0.00361 0.39532 D2 3.09977 0.00000 0.00000 -0.00092 -0.00093 3.09884 D3 2.85639 0.00000 0.00000 -0.00163 -0.00163 2.85476 D4 -0.71873 -0.00002 0.00000 -0.00617 -0.00617 -0.72490 D5 -1.56861 0.00002 0.00000 0.00166 0.00166 -1.56695 D6 1.13946 0.00000 0.00000 -0.00288 -0.00288 1.13658 D7 1.02813 -0.00001 0.00000 0.00079 0.00079 1.02892 D8 -0.98203 0.00001 0.00000 0.00127 0.00127 -0.98076 D9 -3.09931 0.00001 0.00000 0.00076 0.00076 -3.09856 D10 -0.98203 0.00001 0.00000 0.00127 0.00127 -0.98076 D11 -2.99220 0.00002 0.00000 0.00175 0.00175 -2.99045 D12 1.17371 0.00002 0.00000 0.00124 0.00124 1.17494 D13 -3.09931 0.00001 0.00000 0.00076 0.00076 -3.09856 D14 1.17371 0.00002 0.00000 0.00124 0.00124 1.17494 D15 -0.94358 0.00003 0.00000 0.00073 0.00073 -0.94285 D16 -3.09977 0.00000 0.00000 0.00093 0.00093 -3.09884 D17 0.71872 0.00002 0.00000 0.00618 0.00617 0.72490 D18 -1.13946 0.00000 0.00000 0.00289 0.00289 -1.13658 D19 -0.39171 -0.00002 0.00000 -0.00361 -0.00360 -0.39532 D20 -2.85640 0.00000 0.00000 0.00164 0.00164 -2.85476 D21 1.56860 -0.00002 0.00000 -0.00165 -0.00165 1.56695 D22 0.94359 -0.00003 0.00000 -0.00074 -0.00074 0.94285 D23 3.09933 -0.00001 0.00000 -0.00077 -0.00077 3.09856 D24 -1.17369 -0.00002 0.00000 -0.00125 -0.00125 -1.17494 D25 3.09933 -0.00001 0.00000 -0.00077 -0.00077 3.09856 D26 -1.02812 0.00001 0.00000 -0.00080 -0.00080 -1.02892 D27 0.98205 -0.00001 0.00000 -0.00128 -0.00128 0.98076 D28 -1.17369 -0.00002 0.00000 -0.00125 -0.00125 -1.17494 D29 0.98205 -0.00001 0.00000 -0.00128 -0.00128 0.98076 D30 2.99221 -0.00002 0.00000 -0.00176 -0.00177 2.99045 D31 -1.56861 0.00002 0.00000 0.00166 0.00166 -1.56695 D32 1.13946 0.00000 0.00000 -0.00288 -0.00288 1.13658 D33 0.39171 0.00002 0.00000 0.00361 0.00361 0.39532 D34 3.09977 0.00000 0.00000 -0.00092 -0.00093 3.09884 D35 2.85639 0.00000 0.00000 -0.00163 -0.00163 2.85476 D36 -0.71873 -0.00002 0.00000 -0.00617 -0.00617 -0.72490 D37 -1.13946 0.00000 0.00000 0.00289 0.00289 -1.13658 D38 -3.09977 0.00000 0.00000 0.00093 0.00093 -3.09884 D39 0.71872 0.00002 0.00000 0.00618 0.00617 0.72490 D40 1.56860 -0.00002 0.00000 -0.00165 -0.00165 1.56695 D41 -0.39171 -0.00002 0.00000 -0.00361 -0.00360 -0.39532 D42 -2.85640 0.00000 0.00000 0.00164 0.00164 -2.85476 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005436 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-2.400271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003436 0.983105 1.218559 2 1 0 0.528051 1.215320 2.145262 3 1 0 -1.071590 1.134002 1.299995 4 6 0 0.625767 1.313693 0.000002 5 1 0 1.710525 1.425891 0.000002 6 6 0 0.003436 0.983105 -1.218555 7 1 0 0.528050 1.215320 -2.145259 8 1 0 -1.071590 1.134002 -1.299991 9 6 0 -0.003436 -0.983105 1.218559 10 1 0 -0.528051 -1.215320 2.145262 11 1 0 1.071590 -1.134002 1.299995 12 6 0 -0.625767 -1.313693 0.000002 13 1 0 -1.710525 -1.425891 0.000002 14 6 0 -0.003436 -0.983105 -1.218555 15 1 0 -0.528050 -1.215320 -2.145259 16 1 0 1.071590 -1.134002 -1.299991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088616 1.811060 0.000000 4 C 1.407645 2.149737 2.145528 0.000000 5 H 2.143617 2.458603 3.084696 1.090545 0.000000 6 C 2.437114 3.412391 2.742544 1.407645 2.143617 7 H 3.412391 4.290521 3.799373 2.149737 2.458603 8 H 2.742544 3.799373 2.599986 2.145528 3.084696 9 C 1.966222 2.444244 2.372705 2.675081 3.197781 10 H 2.444244 2.650162 2.555235 3.511316 4.073003 11 H 2.372705 2.555235 3.120428 2.807125 2.941305 12 C 2.675081 3.511316 2.807125 2.910239 3.600497 13 H 3.197781 4.073003 2.941305 3.600497 4.453789 14 C 3.131382 4.053494 3.459219 2.675081 3.197781 15 H 4.053494 5.043008 4.205297 3.511316 4.073003 16 H 3.459218 4.205297 4.061650 2.807125 2.941304 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088616 1.811060 0.000000 9 C 3.131382 4.053494 3.459218 0.000000 10 H 4.053494 5.043008 4.205297 1.089919 0.000000 11 H 3.459219 4.205297 4.061650 1.088616 1.811060 12 C 2.675081 3.511316 2.807125 1.407645 2.149737 13 H 3.197781 4.073003 2.941304 2.143617 2.458603 14 C 1.966222 2.444244 2.372705 2.437114 3.412391 15 H 2.444244 2.650162 2.555235 3.412391 4.290521 16 H 2.372705 2.555235 3.120428 2.742544 3.799373 11 12 13 14 15 11 H 0.000000 12 C 2.145528 0.000000 13 H 3.084696 1.090545 0.000000 14 C 2.742544 1.407645 2.143617 0.000000 15 H 3.799373 2.149737 2.458603 1.089919 0.000000 16 H 2.599986 2.145528 3.084696 1.088616 1.811060 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 0.000000 0.983111 1.218557 2 1 0 0.523800 1.217158 2.145260 3 1 0 -1.075547 1.130250 1.299993 4 6 0 0.621171 1.315872 0.000000 5 1 0 1.705531 1.431860 0.000000 6 6 0 0.000000 0.983111 -1.218557 7 1 0 0.523800 1.217158 -2.145260 8 1 0 -1.075547 1.130250 -1.299993 9 6 0 0.000000 -0.983111 1.218557 10 1 0 -0.523800 -1.217158 2.145260 11 1 0 1.075547 -1.130250 1.299993 12 6 0 -0.621171 -1.315872 0.000000 13 1 0 -1.705531 -1.431860 0.000000 14 6 0 0.000000 -0.983111 -1.218557 15 1 0 -0.523800 -1.217158 -2.145260 16 1 0 1.075547 -1.130250 -1.299993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154260 4.0724648 2.4598243 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 230.6459743899 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -234.556926329 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000018721 0.000003271 0.000029671 2 1 -0.000002020 -0.000001600 -0.000006771 3 1 0.000006792 0.000000065 -0.000000494 4 6 0.000039676 0.000008861 0.000000056 5 1 -0.000012196 0.000000377 -0.000000016 6 6 -0.000018705 0.000003269 -0.000029663 7 1 -0.000002006 -0.000001590 0.000006730 8 1 0.000006774 0.000000064 0.000000487 9 6 0.000018721 -0.000003271 0.000029671 10 1 0.000002020 0.000001600 -0.000006771 11 1 -0.000006792 -0.000000065 -0.000000494 12 6 -0.000039676 -0.000008861 0.000000056 13 1 0.000012196 -0.000000377 -0.000000016 14 6 0.000018705 -0.000003269 -0.000029663 15 1 0.000002006 0.000001590 0.000006730 16 1 -0.000006774 -0.000000064 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039676 RMS 0.000013663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026512 RMS 0.000006395 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 --- -0.03935 0.00491 0.00754 0.00998 0.01201 Eigenvalues --- 0.01535 0.02475 0.02614 0.03855 0.03976 Eigenvalues --- 0.04145 0.04303 0.05333 0.05413 0.05424 Eigenvalues --- 0.05591 0.05678 0.05834 0.06149 0.06763 Eigenvalues --- 0.06960 0.07238 0.08265 0.10845 0.11887 Eigenvalues --- 0.13697 0.14563 0.15180 0.37500 0.37917 Eigenvalues --- 0.37940 0.38156 0.38182 0.38282 0.38301 Eigenvalues --- 0.38506 0.38591 0.38663 0.38927 0.45484 Eigenvalues --- 0.49224 0.51381 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D34 1 -0.56849 0.56847 0.10989 0.10989 0.10988 D2 D41 D19 D33 D1 1 0.10988 0.10653 0.10653 0.10652 0.10652 RFO step: Lambda0=9.714451465D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R2 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R3 2.66006 0.00003 0.00000 0.00004 0.00004 2.66011 R4 3.71562 0.00001 0.00000 0.00019 0.00019 3.71582 R5 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06080 R6 2.66006 0.00003 0.00000 0.00004 0.00004 2.66011 R7 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R8 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R9 3.71562 0.00001 0.00000 0.00019 0.00019 3.71582 R10 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R11 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R12 2.66006 0.00003 0.00000 0.00004 0.00004 2.66011 R13 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06080 R14 2.66006 0.00003 0.00000 0.00004 0.00004 2.66011 R15 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R16 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 A1 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 A2 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 A3 1.78722 0.00000 0.00000 -0.00001 -0.00001 1.78721 A4 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 A5 1.70637 0.00000 0.00000 -0.00001 -0.00001 1.70636 A6 1.80945 0.00000 0.00000 -0.00003 -0.00003 1.80942 A7 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 A8 2.09298 0.00000 0.00000 0.00001 0.00001 2.09298 A9 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 A10 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 A11 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 A12 1.80945 0.00000 0.00000 -0.00003 -0.00003 1.80942 A13 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 A14 1.78722 0.00000 0.00000 -0.00001 -0.00001 1.78721 A15 1.70637 0.00000 0.00000 -0.00001 -0.00001 1.70636 A16 1.78722 0.00000 0.00000 -0.00001 -0.00001 1.78721 A17 1.70637 0.00000 0.00000 -0.00001 -0.00001 1.70636 A18 1.80945 0.00000 0.00000 -0.00003 -0.00003 1.80942 A19 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 A20 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 A21 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 A22 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 A23 2.09298 0.00000 0.00000 0.00001 0.00001 2.09298 A24 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 A25 1.80945 0.00000 0.00000 -0.00003 -0.00003 1.80942 A26 1.78722 0.00000 0.00000 -0.00001 -0.00001 1.78721 A27 1.70637 0.00000 0.00000 -0.00001 -0.00001 1.70636 A28 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 A29 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 A30 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 D1 0.39532 0.00000 0.00000 -0.00008 -0.00008 0.39524 D2 3.09884 0.00000 0.00000 0.00002 0.00002 3.09886 D3 2.85476 0.00000 0.00000 -0.00001 -0.00001 2.85475 D4 -0.72490 0.00000 0.00000 0.00008 0.00008 -0.72482 D5 -1.56695 0.00000 0.00000 -0.00004 -0.00004 -1.56699 D6 1.13658 0.00000 0.00000 0.00005 0.00005 1.13663 D7 1.02892 0.00000 0.00000 0.00004 0.00004 1.02896 D8 -0.98076 0.00000 0.00000 0.00001 0.00001 -0.98075 D9 -3.09856 0.00000 0.00000 0.00001 0.00001 -3.09855 D10 -0.98076 0.00000 0.00000 0.00001 0.00001 -0.98075 D11 -2.99045 0.00000 0.00000 -0.00002 -0.00002 -2.99047 D12 1.17494 0.00000 0.00000 -0.00002 -0.00002 1.17493 D13 -3.09856 0.00000 0.00000 0.00001 0.00001 -3.09855 D14 1.17494 0.00000 0.00000 -0.00002 -0.00002 1.17493 D15 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D16 -3.09884 0.00000 0.00000 -0.00002 -0.00002 -3.09886 D17 0.72490 0.00000 0.00000 -0.00008 -0.00008 0.72482 D18 -1.13658 0.00000 0.00000 -0.00005 -0.00005 -1.13663 D19 -0.39532 0.00000 0.00000 0.00008 0.00008 -0.39524 D20 -2.85476 0.00000 0.00000 0.00001 0.00001 -2.85475 D21 1.56695 0.00000 0.00000 0.00004 0.00004 1.56699 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09856 0.00000 0.00000 -0.00001 -0.00001 3.09855 D24 -1.17494 0.00000 0.00000 0.00002 0.00002 -1.17493 D25 3.09856 0.00000 0.00000 -0.00001 -0.00001 3.09855 D26 -1.02892 0.00000 0.00000 -0.00004 -0.00004 -1.02896 D27 0.98076 0.00000 0.00000 -0.00001 -0.00001 0.98075 D28 -1.17494 0.00000 0.00000 0.00002 0.00002 -1.17493 D29 0.98076 0.00000 0.00000 -0.00001 -0.00001 0.98075 D30 2.99045 0.00000 0.00000 0.00002 0.00002 2.99047 D31 -1.56695 0.00000 0.00000 -0.00004 -0.00004 -1.56699 D32 1.13658 0.00000 0.00000 0.00005 0.00005 1.13663 D33 0.39532 0.00000 0.00000 -0.00008 -0.00008 0.39524 D34 3.09884 0.00000 0.00000 0.00002 0.00002 3.09886 D35 2.85476 0.00000 0.00000 -0.00001 -0.00001 2.85475 D36 -0.72490 0.00000 0.00000 0.00008 0.00008 -0.72482 D37 -1.13658 0.00000 0.00000 -0.00005 -0.00005 -1.13663 D38 -3.09884 0.00000 0.00000 -0.00002 -0.00002 -3.09886 D39 0.72490 0.00000 0.00000 -0.00008 -0.00008 0.72482 D40 1.56695 0.00000 0.00000 0.00004 0.00004 1.56699 D41 -0.39532 0.00000 0.00000 0.00008 0.00008 -0.39524 D42 -2.85476 0.00000 0.00000 0.00001 0.00001 -2.85475 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.910421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4076 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9662 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9662 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4076 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2421 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.4002 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.956 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.768 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6739 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6406 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9187 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6406 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2421 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.956 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6739 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4693 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.4002 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.768 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.4002 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.768 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6739 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4693 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2421 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.956 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6406 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9187 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6406 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6739 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.4002 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.768 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2421 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.956 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4693 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.65 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5506 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.5658 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.5336 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7796 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.121 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9528 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1937 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5343 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1937 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3401 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.3193 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5343 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.3193 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0213 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5506 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.5336 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.121 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.65 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.5658 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7796 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0213 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5343 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.3193 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5343 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9528 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1937 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.3193 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1937 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3401 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7796 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.121 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.65 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5506 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.5658 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.5336 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.121 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5506 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.5336 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7796 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.65 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.5658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003436 0.983105 1.218559 2 1 0 0.528051 1.215320 2.145262 3 1 0 -1.071590 1.134002 1.299995 4 6 0 0.625767 1.313693 0.000002 5 1 0 1.710525 1.425891 0.000002 6 6 0 0.003436 0.983105 -1.218555 7 1 0 0.528050 1.215320 -2.145259 8 1 0 -1.071590 1.134002 -1.299991 9 6 0 -0.003436 -0.983105 1.218559 10 1 0 -0.528051 -1.215320 2.145262 11 1 0 1.071590 -1.134002 1.299995 12 6 0 -0.625767 -1.313693 0.000002 13 1 0 -1.710525 -1.425891 0.000002 14 6 0 -0.003436 -0.983105 -1.218555 15 1 0 -0.528050 -1.215320 -2.145259 16 1 0 1.071590 -1.134002 -1.299991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088616 1.811060 0.000000 4 C 1.407645 2.149737 2.145528 0.000000 5 H 2.143617 2.458603 3.084696 1.090545 0.000000 6 C 2.437114 3.412391 2.742544 1.407645 2.143617 7 H 3.412391 4.290521 3.799373 2.149737 2.458603 8 H 2.742544 3.799373 2.599986 2.145528 3.084696 9 C 1.966222 2.444244 2.372705 2.675081 3.197781 10 H 2.444244 2.650162 2.555235 3.511316 4.073003 11 H 2.372705 2.555235 3.120428 2.807125 2.941305 12 C 2.675081 3.511316 2.807125 2.910239 3.600497 13 H 3.197781 4.073003 2.941305 3.600497 4.453789 14 C 3.131382 4.053494 3.459219 2.675081 3.197781 15 H 4.053494 5.043008 4.205297 3.511316 4.073003 16 H 3.459218 4.205297 4.061650 2.807125 2.941304 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088616 1.811060 0.000000 9 C 3.131382 4.053494 3.459218 0.000000 10 H 4.053494 5.043008 4.205297 1.089919 0.000000 11 H 3.459219 4.205297 4.061650 1.088616 1.811060 12 C 2.675081 3.511316 2.807125 1.407645 2.149737 13 H 3.197781 4.073003 2.941304 2.143617 2.458603 14 C 1.966222 2.444244 2.372705 2.437114 3.412391 15 H 2.444244 2.650162 2.555235 3.412391 4.290521 16 H 2.372705 2.555235 3.120428 2.742544 3.799373 11 12 13 14 15 11 H 0.000000 12 C 2.145528 0.000000 13 H 3.084696 1.090545 0.000000 14 C 2.742544 1.407645 2.143617 0.000000 15 H 3.799373 2.149737 2.458603 1.089919 0.000000 16 H 2.599986 2.145528 3.084696 1.088616 1.811060 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 0.000000 0.983111 1.218557 2 1 0 0.523800 1.217158 2.145260 3 1 0 -1.075547 1.130250 1.299993 4 6 0 0.621171 1.315872 0.000000 5 1 0 1.705531 1.431860 0.000000 6 6 0 0.000000 0.983111 -1.218557 7 1 0 0.523800 1.217158 -2.145260 8 1 0 -1.075547 1.130250 -1.299993 9 6 0 0.000000 -0.983111 1.218557 10 1 0 -0.523800 -1.217158 2.145260 11 1 0 1.075547 -1.130250 1.299993 12 6 0 -0.621171 -1.315872 0.000000 13 1 0 -1.705531 -1.431860 0.000000 14 6 0 0.000000 -0.983111 -1.218557 15 1 0 -0.523800 -1.217158 -2.145260 16 1 0 1.075547 -1.130250 -1.299993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154260 4.0724648 2.4598243 ********************************************************************** 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 -- -10.18657 -10.18657 -10.18656 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16937 -0.80660 -0.74811 -0.69951 -0.62951 Alpha occ. eigenvalues -- -0.55625 -0.54151 -0.46975 -0.44887 -0.43222 Alpha occ. eigenvalues -- -0.40018 -0.37175 -0.36431 -0.35743 -0.34730 Alpha occ. eigenvalues -- -0.33443 -0.26438 -0.19338 Alpha virt. eigenvalues -- -0.01144 0.06390 0.10947 0.11176 0.13035 Alpha virt. eigenvalues -- 0.14662 0.15212 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19915 0.22332 0.30409 0.31675 Alpha virt. eigenvalues -- 0.35220 0.35266 0.50260 0.51141 0.51632 Alpha virt. eigenvalues -- 0.52420 0.57508 0.57635 0.60942 0.62534 Alpha virt. eigenvalues -- 0.63418 0.64897 0.66895 0.74363 0.74760 Alpha virt. eigenvalues -- 0.79543 0.80624 0.81017 0.83896 0.85950 Alpha virt. eigenvalues -- 0.86117 0.87831 0.90602 0.93800 0.94158 Alpha virt. eigenvalues -- 0.94215 0.96050 0.97657 1.04770 1.16467 Alpha virt. eigenvalues -- 1.18003 1.22289 1.24548 1.37561 1.39596 Alpha virt. eigenvalues -- 1.40531 1.52895 1.56401 1.58509 1.71456 Alpha virt. eigenvalues -- 1.73388 1.74584 1.80057 1.80960 1.89197 Alpha virt. eigenvalues -- 1.95284 2.01558 2.04005 2.08548 2.08578 Alpha virt. eigenvalues -- 2.09196 2.24198 2.24517 2.26461 2.27466 Alpha virt. eigenvalues -- 2.28760 2.29555 2.31035 2.47258 2.51624 Alpha virt. eigenvalues -- 2.58666 2.59420 2.76201 2.79143 2.81273 Alpha virt. eigenvalues -- 2.84655 4.14440 4.25268 4.26650 4.42208 Alpha virt. eigenvalues -- 4.42295 4.50724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092139 0.359537 0.375419 0.552703 -0.053259 -0.047648 2 H 0.359537 0.577460 -0.041730 -0.028107 -0.007269 0.005481 3 H 0.375419 -0.041730 0.575665 -0.033071 0.005616 -0.008041 4 C 0.552703 -0.028107 -0.033071 4.832237 0.377867 0.552703 5 H -0.053259 -0.007269 0.005616 0.377867 0.616890 -0.053259 6 C -0.047648 0.005481 -0.008041 0.552703 -0.053259 5.092140 7 H 0.005481 -0.000204 -0.000122 -0.028107 -0.007269 0.359537 8 H -0.008041 -0.000122 0.004803 -0.033071 0.005616 0.375419 9 C 0.149049 -0.009431 -0.023487 -0.040130 -0.001121 -0.021667 10 H -0.009431 -0.000790 -0.002097 0.002180 -0.000048 0.000566 11 H -0.023487 -0.002097 0.002419 -0.007689 0.001524 -0.000151 12 C -0.040130 0.002180 -0.007689 -0.055285 -0.000548 -0.040130 13 H -0.001121 -0.000048 0.001524 -0.000548 0.000027 -0.001121 14 C -0.021667 0.000566 -0.000151 -0.040130 -0.001121 0.149049 15 H 0.000566 -0.000002 -0.000044 0.002180 -0.000048 -0.009431 16 H -0.000151 -0.000044 0.000066 -0.007689 0.001524 -0.023487 7 8 9 10 11 12 1 C 0.005481 -0.008041 0.149049 -0.009431 -0.023487 -0.040130 2 H -0.000204 -0.000122 -0.009431 -0.000790 -0.002097 0.002180 3 H -0.000122 0.004803 -0.023487 -0.002097 0.002419 -0.007689 4 C -0.028107 -0.033071 -0.040130 0.002180 -0.007689 -0.055285 5 H -0.007269 0.005616 -0.001121 -0.000048 0.001524 -0.000548 6 C 0.359537 0.375419 -0.021667 0.000566 -0.000151 -0.040130 7 H 0.577460 -0.041730 0.000566 -0.000002 -0.000044 0.002180 8 H -0.041730 0.575665 -0.000151 -0.000044 0.000066 -0.007689 9 C 0.000566 -0.000151 5.092139 0.359537 0.375419 0.552703 10 H -0.000002 -0.000044 0.359537 0.577460 -0.041730 -0.028107 11 H -0.000044 0.000066 0.375419 -0.041730 0.575665 -0.033071 12 C 0.002180 -0.007689 0.552703 -0.028107 -0.033071 4.832237 13 H -0.000048 0.001524 -0.053259 -0.007269 0.005616 0.377867 14 C -0.009431 -0.023487 -0.047648 0.005481 -0.008041 0.552703 15 H -0.000790 -0.002097 0.005481 -0.000204 -0.000122 -0.028107 16 H -0.002097 0.002419 -0.008041 -0.000122 0.004803 -0.033071 13 14 15 16 1 C -0.001121 -0.021667 0.000566 -0.000151 2 H -0.000048 0.000566 -0.000002 -0.000044 3 H 0.001524 -0.000151 -0.000044 0.000066 4 C -0.000548 -0.040130 0.002180 -0.007689 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.149049 -0.009431 -0.023487 7 H -0.000048 -0.009431 -0.000790 -0.002097 8 H 0.001524 -0.023487 -0.002097 0.002419 9 C -0.053259 -0.047648 0.005481 -0.008041 10 H -0.007269 0.005481 -0.000204 -0.000122 11 H 0.005616 -0.008041 -0.000122 0.004803 12 C 0.377867 0.552703 -0.028107 -0.033071 13 H 0.616890 -0.053259 -0.007269 0.005616 14 C -0.053259 5.092140 0.359537 0.375419 15 H -0.007269 0.359537 0.577460 -0.041730 16 H 0.005616 0.375419 -0.041730 0.575665 Mulliken charges: 1 1 C -0.329958 2 H 0.144620 3 H 0.150919 4 C -0.046042 5 H 0.114880 6 C -0.329958 7 H 0.144620 8 H 0.150920 9 C -0.329958 10 H 0.144620 11 H 0.150919 12 C -0.046042 13 H 0.114880 14 C -0.329958 15 H 0.144620 16 H 0.150920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034419 4 C 0.068838 6 C -0.034419 9 C -0.034419 12 C 0.068838 14 C -0.034419 Electronic spatial extent (au): = 570.9616 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= -35.9539 YY= -42.8317 ZZ= -35.5148 XY= -0.0527 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1462 YY= -4.7316 ZZ= 2.5853 XY= -0.0527 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= -106.5623 YYYY= -373.4092 ZZZZ= -319.8200 XXXY= -29.7813 XXXZ= 0.0000 YYYX= -33.7291 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.6929 XXZZ= -71.6963 YYZZ= -110.3286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3173 N-N= 2.306459743899D+02 E-N=-1.003426624352D+03 KE= 2.321955235795D+02 Symmetry A KE= 1.166596409785D+02 Symmetry B KE= 1.155358826010D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RB3LYP|6-31G(d)|C6H10|AL1913|22-Oct -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|C,0.0034361352,0. 9831049142,1.2185587372|H,0.5280505943,1.2153198383,2.1452620036|H,-1. 0715903495,1.1340024562,1.2999950099|C,0.6257667213,1.3136927459,0.000 0017105|H,1.7105250368,1.4258905865,0.0000017806|C,0.0034360776,0.9831 049228,-1.2185552684|H,0.5280504989,1.2153198338,-2.1452585176|H,-1.07 15904054,1.1340024338,-1.2999914558|C,-0.0034361352,-0.9831049142,1.21 85587372|H,-0.5280505943,-1.2153198383,2.1452620036|H,1.0715903495,-1. 1340024562,1.2999950099|C,-0.6257667213,-1.3136927459,0.0000017105|H,- 1.7105250368,-1.4258905865,0.0000017806|C,-0.0034360776,-0.9831049228, -1.2185552684|H,-0.5280504989,-1.2153198338,-2.1452585176|H,1.07159040 54,-1.1340024338,-1.2999914558||Version=EM64W-G09RevD.01|State=1-A|HF= -234.5569263|RMSD=7.161e-009|RMSF=1.366e-005|Dipole=0.,0.,0.0000008|Qu adrupole=1.5953339,-3.5174574,1.9221235,-0.0570176,0.,0.|PG=C02 [X(C6H 10)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 11:52:53 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=4,11=1,29=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=-5,75=-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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0034361352,0.9831049142,1.2185587372 H,0,0.5280505943,1.2153198383,2.1452620036 H,0,-1.0715903495,1.1340024562,1.2999950099 C,0,0.6257667213,1.3136927459,0.0000017105 H,0,1.7105250368,1.4258905865,0.0000017806 C,0,0.0034360776,0.9831049228,-1.2185552684 H,0,0.5280504989,1.2153198338,-2.1452585176 H,0,-1.0715904054,1.1340024338,-1.2999914558 C,0,-0.0034361352,-0.9831049142,1.2185587372 H,0,-0.5280505943,-1.2153198383,2.1452620036 H,0,1.0715903495,-1.1340024562,1.2999950099 C,0,-0.6257667213,-1.3136927459,0.0000017105 H,0,-1.7105250368,-1.4258905865,0.0000017806 C,0,-0.0034360776,-0.9831049228,-1.2185552684 H,0,-0.5280504989,-1.2153198338,-2.1452585176 H,0,1.0715904054,-1.1340024338,-1.2999914558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9662 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4076 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9662 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4693 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2421 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 102.4002 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.956 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.768 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.6739 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6406 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9187 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6406 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2421 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 117.956 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 103.6739 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4693 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.4002 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.768 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 102.4002 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 97.768 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 103.6739 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4693 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2421 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.956 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6406 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9187 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6406 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 103.6739 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.4002 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.768 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.2421 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 117.956 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4693 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 22.65 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.5506 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 163.5658 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -41.5336 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -89.7796 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 65.121 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 58.9528 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.1937 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.5343 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.1937 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -171.3401 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 67.3193 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.5343 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 67.3193 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.0213 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.5506 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 41.5336 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -65.121 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -22.65 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -163.5658 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 89.7796 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.0213 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.5343 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -67.3193 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.5343 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -58.9528 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1937 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -67.3193 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1937 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 171.3401 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -89.7796 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 65.121 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 22.65 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.5506 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 163.5658 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -41.5336 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -65.121 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.5506 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 41.5336 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 89.7796 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.65 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.5658 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 0.003436 0.983105 1.218559 2 1 0 0.528051 1.215320 2.145262 3 1 0 -1.071590 1.134002 1.299995 4 6 0 0.625767 1.313693 0.000002 5 1 0 1.710525 1.425891 0.000002 6 6 0 0.003436 0.983105 -1.218555 7 1 0 0.528050 1.215320 -2.145259 8 1 0 -1.071590 1.134002 -1.299991 9 6 0 -0.003436 -0.983105 1.218559 10 1 0 -0.528051 -1.215320 2.145262 11 1 0 1.071590 -1.134002 1.299995 12 6 0 -0.625767 -1.313693 0.000002 13 1 0 -1.710525 -1.425891 0.000002 14 6 0 -0.003436 -0.983105 -1.218555 15 1 0 -0.528050 -1.215320 -2.145259 16 1 0 1.071590 -1.134002 -1.299991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088616 1.811060 0.000000 4 C 1.407645 2.149737 2.145528 0.000000 5 H 2.143617 2.458603 3.084696 1.090545 0.000000 6 C 2.437114 3.412391 2.742544 1.407645 2.143617 7 H 3.412391 4.290521 3.799373 2.149737 2.458603 8 H 2.742544 3.799373 2.599986 2.145528 3.084696 9 C 1.966222 2.444244 2.372705 2.675081 3.197781 10 H 2.444244 2.650162 2.555235 3.511316 4.073003 11 H 2.372705 2.555235 3.120428 2.807125 2.941305 12 C 2.675081 3.511316 2.807125 2.910239 3.600497 13 H 3.197781 4.073003 2.941305 3.600497 4.453789 14 C 3.131382 4.053494 3.459219 2.675081 3.197781 15 H 4.053494 5.043008 4.205297 3.511316 4.073003 16 H 3.459218 4.205297 4.061650 2.807125 2.941304 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088616 1.811060 0.000000 9 C 3.131382 4.053494 3.459218 0.000000 10 H 4.053494 5.043008 4.205297 1.089919 0.000000 11 H 3.459219 4.205297 4.061650 1.088616 1.811060 12 C 2.675081 3.511316 2.807125 1.407645 2.149737 13 H 3.197781 4.073003 2.941304 2.143617 2.458603 14 C 1.966222 2.444244 2.372705 2.437114 3.412391 15 H 2.444244 2.650162 2.555235 3.412391 4.290521 16 H 2.372705 2.555235 3.120428 2.742544 3.799373 11 12 13 14 15 11 H 0.000000 12 C 2.145528 0.000000 13 H 3.084696 1.090545 0.000000 14 C 2.742544 1.407645 2.143617 0.000000 15 H 3.799373 2.149737 2.458603 1.089919 0.000000 16 H 2.599986 2.145528 3.084696 1.088616 1.811060 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 0.000000 0.983111 1.218557 2 1 0 0.523800 1.217158 2.145260 3 1 0 -1.075547 1.130250 1.299993 4 6 0 0.621171 1.315872 0.000000 5 1 0 1.705531 1.431860 0.000000 6 6 0 0.000000 0.983111 -1.218557 7 1 0 0.523800 1.217158 -2.145260 8 1 0 -1.075547 1.130250 -1.299993 9 6 0 0.000000 -0.983111 1.218557 10 1 0 -0.523800 -1.217158 2.145260 11 1 0 1.075547 -1.130250 1.299993 12 6 0 -0.621171 -1.315872 0.000000 13 1 0 -1.705531 -1.431860 0.000000 14 6 0 0.000000 -0.983111 -1.218557 15 1 0 -0.523800 -1.217158 -2.145260 16 1 0 1.075547 -1.130250 -1.299993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154260 4.0724648 2.4598243 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 230.6459743899 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_631Gd.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) = -234.556926329 A.U. after 1 cycles NFock= 1 Conv=0.43D-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=27979634. 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= 8.66D+01 5.43D+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= 1.70D+01 9.26D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.75D-01 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.75D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.79D-06 5.81D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 9.95D-09 2.43D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.07D-11 5.62D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.12D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -- -10.18657 -10.18657 -10.18656 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16937 -0.80660 -0.74811 -0.69951 -0.62951 Alpha occ. eigenvalues -- -0.55625 -0.54151 -0.46975 -0.44887 -0.43222 Alpha occ. eigenvalues -- -0.40018 -0.37175 -0.36431 -0.35743 -0.34730 Alpha occ. eigenvalues -- -0.33443 -0.26438 -0.19338 Alpha virt. eigenvalues -- -0.01144 0.06390 0.10947 0.11176 0.13035 Alpha virt. eigenvalues -- 0.14662 0.15212 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19915 0.22332 0.30409 0.31675 Alpha virt. eigenvalues -- 0.35220 0.35266 0.50260 0.51141 0.51632 Alpha virt. eigenvalues -- 0.52420 0.57508 0.57635 0.60942 0.62534 Alpha virt. eigenvalues -- 0.63418 0.64897 0.66895 0.74363 0.74760 Alpha virt. eigenvalues -- 0.79543 0.80624 0.81017 0.83896 0.85950 Alpha virt. eigenvalues -- 0.86117 0.87831 0.90602 0.93800 0.94158 Alpha virt. eigenvalues -- 0.94215 0.96050 0.97657 1.04770 1.16467 Alpha virt. eigenvalues -- 1.18003 1.22289 1.24548 1.37561 1.39596 Alpha virt. eigenvalues -- 1.40531 1.52895 1.56401 1.58509 1.71456 Alpha virt. eigenvalues -- 1.73388 1.74584 1.80057 1.80960 1.89197 Alpha virt. eigenvalues -- 1.95284 2.01558 2.04005 2.08548 2.08578 Alpha virt. eigenvalues -- 2.09196 2.24198 2.24517 2.26461 2.27466 Alpha virt. eigenvalues -- 2.28760 2.29555 2.31035 2.47258 2.51624 Alpha virt. eigenvalues -- 2.58666 2.59420 2.76201 2.79143 2.81273 Alpha virt. eigenvalues -- 2.84655 4.14440 4.25268 4.26650 4.42208 Alpha virt. eigenvalues -- 4.42295 4.50724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092140 0.359537 0.375419 0.552703 -0.053259 -0.047648 2 H 0.359537 0.577460 -0.041730 -0.028107 -0.007269 0.005481 3 H 0.375419 -0.041730 0.575665 -0.033071 0.005616 -0.008041 4 C 0.552703 -0.028107 -0.033071 4.832237 0.377867 0.552703 5 H -0.053259 -0.007269 0.005616 0.377867 0.616890 -0.053259 6 C -0.047648 0.005481 -0.008041 0.552703 -0.053259 5.092139 7 H 0.005481 -0.000204 -0.000122 -0.028107 -0.007269 0.359537 8 H -0.008041 -0.000122 0.004803 -0.033071 0.005616 0.375419 9 C 0.149049 -0.009431 -0.023487 -0.040130 -0.001121 -0.021667 10 H -0.009431 -0.000790 -0.002097 0.002180 -0.000048 0.000566 11 H -0.023487 -0.002097 0.002419 -0.007689 0.001524 -0.000151 12 C -0.040130 0.002180 -0.007689 -0.055285 -0.000548 -0.040130 13 H -0.001121 -0.000048 0.001524 -0.000548 0.000027 -0.001121 14 C -0.021667 0.000566 -0.000151 -0.040130 -0.001121 0.149049 15 H 0.000566 -0.000002 -0.000044 0.002180 -0.000048 -0.009431 16 H -0.000151 -0.000044 0.000066 -0.007689 0.001524 -0.023487 7 8 9 10 11 12 1 C 0.005481 -0.008041 0.149049 -0.009431 -0.023487 -0.040130 2 H -0.000204 -0.000122 -0.009431 -0.000790 -0.002097 0.002180 3 H -0.000122 0.004803 -0.023487 -0.002097 0.002419 -0.007689 4 C -0.028107 -0.033071 -0.040130 0.002180 -0.007689 -0.055285 5 H -0.007269 0.005616 -0.001121 -0.000048 0.001524 -0.000548 6 C 0.359537 0.375419 -0.021667 0.000566 -0.000151 -0.040130 7 H 0.577460 -0.041730 0.000566 -0.000002 -0.000044 0.002180 8 H -0.041730 0.575665 -0.000151 -0.000044 0.000066 -0.007689 9 C 0.000566 -0.000151 5.092140 0.359537 0.375419 0.552703 10 H -0.000002 -0.000044 0.359537 0.577460 -0.041730 -0.028107 11 H -0.000044 0.000066 0.375419 -0.041730 0.575665 -0.033071 12 C 0.002180 -0.007689 0.552703 -0.028107 -0.033071 4.832237 13 H -0.000048 0.001524 -0.053259 -0.007269 0.005616 0.377867 14 C -0.009431 -0.023487 -0.047648 0.005481 -0.008041 0.552703 15 H -0.000790 -0.002097 0.005481 -0.000204 -0.000122 -0.028107 16 H -0.002097 0.002419 -0.008041 -0.000122 0.004803 -0.033071 13 14 15 16 1 C -0.001121 -0.021667 0.000566 -0.000151 2 H -0.000048 0.000566 -0.000002 -0.000044 3 H 0.001524 -0.000151 -0.000044 0.000066 4 C -0.000548 -0.040130 0.002180 -0.007689 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.149049 -0.009431 -0.023487 7 H -0.000048 -0.009431 -0.000790 -0.002097 8 H 0.001524 -0.023487 -0.002097 0.002419 9 C -0.053259 -0.047648 0.005481 -0.008041 10 H -0.007269 0.005481 -0.000204 -0.000122 11 H 0.005616 -0.008041 -0.000122 0.004803 12 C 0.377867 0.552703 -0.028107 -0.033071 13 H 0.616890 -0.053259 -0.007269 0.005616 14 C -0.053259 5.092139 0.359537 0.375419 15 H -0.007269 0.359537 0.577460 -0.041730 16 H 0.005616 0.375419 -0.041730 0.575665 Mulliken charges: 1 1 C -0.329959 2 H 0.144620 3 H 0.150920 4 C -0.046042 5 H 0.114880 6 C -0.329958 7 H 0.144620 8 H 0.150919 9 C -0.329959 10 H 0.144620 11 H 0.150920 12 C -0.046042 13 H 0.114880 14 C -0.329958 15 H 0.144620 16 H 0.150919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034419 4 C 0.068838 6 C -0.034419 9 C -0.034419 12 C 0.068838 14 C -0.034419 APT charges: 1 1 C 0.126563 2 H -0.001804 3 H -0.029360 4 C -0.200134 5 H 0.009336 6 C 0.126564 7 H -0.001804 8 H -0.029360 9 C 0.126563 10 H -0.001804 11 H -0.029360 12 C -0.200134 13 H 0.009336 14 C 0.126564 15 H -0.001804 16 H -0.029360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095399 4 C -0.190798 6 C 0.095399 9 C 0.095399 12 C -0.190798 14 C 0.095399 Electronic spatial extent (au): = 570.9616 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= -35.9539 YY= -42.8317 ZZ= -35.5148 XY= -0.0527 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1462 YY= -4.7316 ZZ= 2.5853 XY= -0.0527 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= -106.5623 YYYY= -373.4092 ZZZZ= -319.8200 XXXY= -29.7813 XXXZ= 0.0000 YYYX= -33.7291 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.6929 XXZZ= -71.6963 YYZZ= -110.3286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3173 N-N= 2.306459743899D+02 E-N=-1.003426624724D+03 KE= 2.321955236941D+02 Symmetry A KE= 1.166596410523D+02 Symmetry B KE= 1.155358826418D+02 Exact polarizability: 57.547 10.140 68.578 0.000 0.000 75.872 Approx polarizability: 90.097 27.072 125.721 0.000 0.000 119.466 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 --- -569.8404 -13.5107 -0.0005 -0.0004 0.0007 5.8746 Low frequencies --- 7.3791 196.0565 262.0290 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9905878 8.0512109 1.9334766 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 -- -569.8404 196.0565 262.0289 Red. masses -- 10.4890 2.1492 7.9861 Frc consts -- 2.0067 0.0487 0.3231 IR Inten -- 0.0868 0.8719 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.46 -0.04 0.15 0.00 0.03 0.02 0.39 0.00 2 1 0.04 0.14 0.03 0.32 -0.07 -0.05 0.03 0.24 0.02 3 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 -0.01 0.14 -0.04 4 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.04 0.13 0.00 5 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.04 0.14 0.00 6 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 0.02 0.39 0.00 7 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 0.03 0.24 -0.02 8 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 -0.01 0.14 0.04 9 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 -0.02 -0.39 0.00 10 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 -0.03 -0.24 0.02 11 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 0.01 -0.14 -0.04 12 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.04 -0.13 0.00 13 1 0.00 0.00 0.03 0.00 0.00 -0.21 -0.04 -0.14 0.00 14 6 0.04 0.46 -0.04 0.15 0.00 0.03 -0.02 -0.39 0.00 15 1 0.04 0.14 0.03 0.32 -0.07 -0.05 -0.03 -0.24 -0.02 16 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 0.01 -0.14 0.04 4 5 6 B B A Frequencies -- 371.5069 387.3880 438.9276 Red. masses -- 1.9666 4.3073 1.7839 Frc consts -- 0.1599 0.3808 0.2025 IR Inten -- 3.5106 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.06 0.01 0.20 0.17 0.06 -0.01 0.09 2 1 0.18 -0.02 -0.02 0.09 0.12 0.14 0.28 -0.01 -0.03 3 1 0.05 -0.17 0.27 0.02 0.26 0.24 0.09 0.01 0.35 4 6 -0.12 0.11 0.00 0.00 0.00 0.12 -0.10 0.04 0.00 5 1 -0.15 0.39 0.00 0.00 0.00 0.11 -0.12 0.19 0.00 6 6 0.05 -0.05 -0.06 -0.01 -0.20 0.17 0.06 -0.01 -0.09 7 1 0.18 -0.02 0.02 -0.09 -0.12 0.14 0.28 -0.01 0.03 8 1 0.05 -0.17 -0.27 -0.02 -0.26 0.24 0.09 0.01 -0.35 9 6 0.05 -0.05 -0.06 0.01 0.20 -0.17 -0.06 0.01 0.09 10 1 0.18 -0.02 0.02 0.09 0.12 -0.14 -0.28 0.01 -0.03 11 1 0.05 -0.17 -0.27 0.02 0.26 -0.24 -0.09 -0.01 0.35 12 6 -0.12 0.11 0.00 0.00 0.00 -0.12 0.10 -0.04 0.00 13 1 -0.15 0.39 0.00 0.00 0.00 -0.11 0.12 -0.19 0.00 14 6 0.05 -0.05 0.06 -0.01 -0.20 -0.17 -0.06 0.01 -0.09 15 1 0.18 -0.02 -0.02 -0.09 -0.12 -0.14 -0.28 0.01 0.03 16 1 0.05 -0.17 0.27 -0.02 -0.26 -0.24 -0.09 -0.01 -0.35 7 8 9 B A A Frequencies -- 488.9267 515.8406 781.1557 Red. masses -- 1.5412 2.7728 1.3906 Frc consts -- 0.2171 0.4347 0.5000 IR Inten -- 1.4091 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.07 -0.05 -0.06 -0.02 0.00 -0.03 2 1 -0.22 0.06 0.03 -0.05 -0.04 0.01 0.08 -0.30 -0.02 3 1 -0.04 -0.20 -0.25 0.06 -0.08 -0.14 0.00 0.13 0.08 4 6 0.05 0.09 0.00 0.08 0.23 0.00 -0.02 0.12 0.00 5 1 0.02 0.40 0.00 0.04 0.59 0.00 0.05 -0.49 0.00 6 6 -0.01 -0.05 0.06 0.07 -0.05 0.06 -0.02 0.00 0.03 7 1 -0.22 0.06 -0.03 -0.05 -0.04 -0.01 0.08 -0.30 0.02 8 1 -0.04 -0.20 0.25 0.06 -0.08 0.14 0.00 0.13 -0.08 9 6 -0.01 -0.05 0.06 -0.07 0.05 -0.06 0.02 0.00 -0.03 10 1 -0.22 0.06 -0.03 0.05 0.04 0.01 -0.08 0.30 -0.02 11 1 -0.04 -0.20 0.25 -0.06 0.08 -0.14 0.00 -0.13 0.08 12 6 0.05 0.09 0.00 -0.08 -0.23 0.00 0.02 -0.12 0.00 13 1 0.02 0.40 0.00 -0.04 -0.59 0.00 -0.05 0.49 0.00 14 6 -0.01 -0.05 -0.06 -0.07 0.05 0.06 0.02 0.00 0.03 15 1 -0.22 0.06 0.03 0.05 0.04 -0.01 -0.08 0.30 0.02 16 1 -0.04 -0.20 -0.25 -0.06 0.08 0.14 0.00 -0.13 -0.08 10 11 12 B B A Frequencies -- 791.1006 828.7764 884.0734 Red. masses -- 1.7369 1.1713 1.1205 Frc consts -- 0.6404 0.4740 0.5160 IR Inten -- 168.8403 0.0000 30.1394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.05 -0.01 -0.03 -0.02 0.00 -0.04 2 1 -0.02 0.34 -0.03 0.21 -0.25 -0.12 0.11 -0.44 -0.01 3 1 -0.01 -0.12 -0.04 0.01 0.28 0.21 -0.02 -0.10 0.12 4 6 -0.01 -0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 5 1 -0.09 0.44 0.00 0.00 0.00 0.07 0.00 0.00 0.17 6 6 0.01 0.04 -0.03 0.05 0.01 -0.03 0.02 0.00 -0.04 7 1 -0.02 0.34 0.03 -0.21 0.25 -0.12 -0.11 0.44 -0.01 8 1 -0.01 -0.12 0.04 -0.01 -0.28 0.21 0.02 0.10 0.12 9 6 0.01 0.04 -0.03 -0.05 -0.01 0.03 0.02 0.00 -0.04 10 1 -0.02 0.34 0.03 0.21 -0.25 0.12 -0.11 0.44 -0.01 11 1 -0.01 -0.12 0.04 0.01 0.28 -0.21 0.02 0.10 0.12 12 6 -0.01 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 13 1 -0.09 0.44 0.00 0.00 0.00 -0.07 0.00 0.00 0.17 14 6 0.01 0.04 0.03 0.05 0.01 0.03 -0.02 0.00 -0.04 15 1 -0.02 0.34 -0.03 -0.21 0.25 0.12 0.11 -0.44 -0.01 16 1 -0.01 -0.12 -0.04 -0.01 -0.28 -0.21 -0.02 -0.10 0.12 13 14 15 A A B Frequencies -- 940.7893 988.7595 989.7527 Red. masses -- 1.2568 1.6935 1.1749 Frc consts -- 0.6554 0.9755 0.6781 IR Inten -- 1.0656 0.0000 18.9423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.02 0.03 -0.10 0.03 0.00 0.04 2 1 0.20 0.15 -0.19 0.20 -0.31 -0.15 -0.13 0.23 0.07 3 1 -0.03 0.22 0.29 -0.01 -0.06 0.10 -0.01 -0.25 -0.07 4 6 0.00 0.00 -0.03 -0.01 -0.09 0.00 -0.04 0.04 0.00 5 1 0.00 0.00 0.19 -0.07 0.35 0.00 0.02 -0.45 0.00 6 6 0.07 -0.01 0.00 -0.02 0.03 0.10 0.03 0.00 -0.04 7 1 -0.20 -0.15 -0.19 0.20 -0.31 0.15 -0.13 0.23 -0.07 8 1 0.03 -0.22 0.29 -0.01 -0.06 -0.10 -0.01 -0.25 0.07 9 6 0.07 -0.01 0.00 0.02 -0.03 -0.10 0.03 0.00 -0.04 10 1 -0.20 -0.15 -0.19 -0.20 0.31 -0.15 -0.13 0.23 -0.07 11 1 0.03 -0.22 0.29 0.01 0.06 0.10 -0.01 -0.25 0.07 12 6 0.00 0.00 -0.03 0.01 0.09 0.00 -0.04 0.04 0.00 13 1 0.00 0.00 0.19 0.07 -0.35 0.00 0.02 -0.45 0.00 14 6 -0.07 0.01 0.00 0.02 -0.03 0.10 0.03 0.00 0.04 15 1 0.20 0.15 -0.19 -0.20 0.31 0.15 -0.13 0.23 0.07 16 1 -0.03 0.22 0.29 0.01 0.06 -0.10 -0.01 -0.25 -0.07 16 17 18 B B A Frequencies -- 1001.3265 1036.5920 1053.7400 Red. masses -- 1.0382 1.6617 1.2765 Frc consts -- 0.6133 1.0520 0.8351 IR Inten -- 0.0000 0.2639 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 -0.03 -0.11 0.00 -0.02 -0.07 2 1 -0.14 -0.23 0.16 0.20 0.29 -0.30 0.15 0.35 -0.24 3 1 0.04 0.24 -0.23 0.03 0.07 0.04 0.03 0.19 0.01 4 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 5 1 0.00 0.00 -0.28 -0.04 -0.15 0.00 -0.02 -0.10 0.00 6 6 -0.02 0.00 0.01 0.01 -0.03 0.11 0.00 -0.02 0.07 7 1 0.14 0.23 0.16 0.20 0.29 0.30 0.15 0.35 0.24 8 1 -0.04 -0.24 -0.23 0.03 0.07 -0.04 0.03 0.19 -0.01 9 6 0.02 0.00 -0.01 0.01 -0.03 0.11 0.00 0.02 -0.07 10 1 -0.14 -0.23 -0.16 0.20 0.29 0.30 -0.15 -0.35 -0.24 11 1 0.04 0.24 0.23 0.03 0.07 -0.04 -0.03 -0.19 0.01 12 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.03 -0.01 0.00 13 1 0.00 0.00 0.28 -0.04 -0.15 0.00 0.02 0.10 0.00 14 6 -0.02 0.00 -0.01 0.01 -0.03 -0.11 0.00 0.02 0.07 15 1 0.14 0.23 -0.16 0.20 0.29 -0.30 -0.15 -0.35 0.24 16 1 -0.04 -0.24 0.23 0.03 0.07 0.04 -0.03 -0.19 -0.01 19 20 21 A B A Frequencies -- 1055.5886 1127.3670 1127.8877 Red. masses -- 1.0472 1.2300 1.2072 Frc consts -- 0.6875 0.9211 0.9048 IR Inten -- 1.5631 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 0.07 -0.02 -0.05 -0.01 0.03 2 1 0.07 0.19 -0.09 -0.01 -0.36 0.08 -0.03 -0.07 0.04 3 1 -0.02 -0.41 0.12 -0.04 -0.33 0.06 0.00 0.45 0.02 4 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 0.00 5 1 0.00 0.00 0.16 0.00 0.00 0.03 0.01 0.27 0.00 6 6 -0.02 0.02 -0.01 0.00 -0.07 -0.02 -0.05 -0.01 -0.03 7 1 -0.07 -0.19 -0.09 0.01 0.36 0.08 -0.03 -0.07 -0.04 8 1 0.02 0.41 0.12 0.04 0.33 0.06 0.00 0.45 -0.02 9 6 -0.02 0.02 -0.01 0.00 0.07 0.02 0.05 0.01 0.03 10 1 -0.07 -0.19 -0.09 -0.01 -0.36 -0.08 0.03 0.07 0.04 11 1 0.02 0.41 0.12 -0.04 -0.33 -0.06 0.00 -0.45 0.02 12 6 0.00 0.00 0.01 0.00 0.00 0.03 -0.04 0.00 0.00 13 1 0.00 0.00 0.16 0.00 0.00 -0.03 -0.01 -0.27 0.00 14 6 0.02 -0.02 -0.01 0.00 -0.07 0.02 0.05 0.01 -0.03 15 1 0.07 0.19 -0.09 0.01 0.36 -0.08 0.03 0.07 -0.04 16 1 -0.02 -0.41 0.12 0.04 0.33 -0.06 0.00 -0.45 -0.02 22 23 24 B A A Frequencies -- 1159.9421 1259.3509 1271.3605 Red. masses -- 1.3769 1.4144 1.8662 Frc consts -- 1.0915 1.3216 1.7773 IR Inten -- 0.5183 1.4969 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 0.05 -0.02 -0.04 -0.08 -0.01 0.01 2 1 -0.10 0.22 0.06 0.05 0.08 -0.08 0.06 0.11 -0.08 3 1 0.05 0.41 -0.12 0.07 0.17 -0.21 -0.08 -0.19 0.39 4 6 -0.01 0.03 0.00 0.00 0.00 0.09 0.16 0.04 0.00 5 1 -0.01 0.04 0.00 0.00 0.00 0.54 0.17 -0.01 0.00 6 6 0.01 -0.07 -0.06 -0.05 0.02 -0.04 -0.08 -0.01 -0.01 7 1 -0.10 0.22 -0.06 -0.05 -0.08 -0.08 0.06 0.11 0.08 8 1 0.05 0.41 0.12 -0.07 -0.17 -0.21 -0.08 -0.19 -0.39 9 6 0.01 -0.07 -0.06 -0.05 0.02 -0.04 0.08 0.01 0.01 10 1 -0.10 0.22 -0.06 -0.05 -0.08 -0.08 -0.06 -0.11 -0.08 11 1 0.05 0.41 0.12 -0.07 -0.17 -0.21 0.08 0.19 0.39 12 6 -0.01 0.03 0.00 0.00 0.00 0.09 -0.16 -0.04 0.00 13 1 -0.01 0.04 0.00 0.00 0.00 0.54 -0.17 0.01 0.00 14 6 0.01 -0.07 0.06 0.05 -0.02 -0.04 0.08 0.01 -0.01 15 1 -0.10 0.22 0.06 0.05 0.08 -0.08 -0.06 -0.11 0.08 16 1 0.05 0.41 -0.12 0.07 0.17 -0.21 0.08 0.19 -0.39 25 26 27 B B A Frequencies -- 1296.6376 1301.2309 1439.3935 Red. masses -- 1.2905 2.0187 1.4149 Frc consts -- 1.2784 2.0139 1.7271 IR Inten -- 0.0000 1.6750 0.5730 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 2 1 0.04 -0.06 -0.02 0.02 0.23 -0.07 0.26 0.04 -0.20 3 1 0.06 0.08 -0.20 -0.07 -0.07 0.38 -0.03 -0.02 -0.17 4 6 0.00 0.00 0.06 0.16 0.04 0.00 0.00 0.00 0.13 5 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 6 6 -0.05 -0.01 -0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 7 1 -0.04 0.06 -0.02 0.02 0.23 0.07 -0.26 -0.04 -0.20 8 1 -0.06 -0.08 -0.20 -0.07 -0.07 -0.38 0.03 0.02 -0.17 9 6 0.05 0.01 0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 10 1 0.04 -0.06 0.02 0.02 0.23 0.07 -0.26 -0.04 -0.20 11 1 0.06 0.08 0.20 -0.07 -0.07 -0.38 0.03 0.02 -0.17 12 6 0.00 0.00 -0.06 0.16 0.04 0.00 0.00 0.00 0.13 13 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 14 6 -0.05 -0.01 0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 15 1 -0.04 0.06 0.02 0.02 0.23 -0.07 0.26 0.04 -0.20 16 1 -0.06 -0.08 0.20 -0.07 -0.07 0.38 -0.03 -0.02 -0.17 28 29 30 B B A Frequencies -- 1472.9213 1549.7781 1550.6685 Red. masses -- 1.2320 1.2587 1.2357 Frc consts -- 1.5748 1.7813 1.7507 IR Inten -- 0.0000 7.3476 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 0.00 0.06 0.04 0.00 -0.06 2 1 -0.31 0.02 0.19 0.33 -0.01 -0.15 -0.33 0.04 0.15 3 1 0.04 0.10 0.26 -0.07 -0.07 -0.32 0.07 0.07 0.32 4 6 0.00 0.00 -0.09 0.03 0.02 0.00 -0.03 -0.02 0.00 5 1 0.00 0.00 0.26 0.04 0.00 0.00 -0.04 -0.01 0.00 6 6 -0.02 0.02 0.00 -0.04 0.00 -0.06 0.04 0.00 0.06 7 1 0.31 -0.02 0.19 0.33 -0.01 0.15 -0.33 0.04 -0.15 8 1 -0.04 -0.10 0.26 -0.07 -0.07 0.32 0.07 0.07 -0.32 9 6 0.02 -0.02 0.00 -0.04 0.00 -0.06 -0.04 0.00 -0.06 10 1 -0.31 0.02 -0.19 0.33 -0.01 0.15 0.33 -0.04 0.15 11 1 0.04 0.10 -0.26 -0.07 -0.07 0.32 -0.07 -0.07 0.32 12 6 0.00 0.00 0.09 0.03 0.02 0.00 0.03 0.02 0.00 13 1 0.00 0.00 -0.26 0.04 0.00 0.00 0.04 0.01 0.00 14 6 -0.02 0.02 0.00 -0.04 0.00 0.06 -0.04 0.00 0.06 15 1 0.31 -0.02 -0.19 0.33 -0.01 -0.15 0.33 -0.04 -0.15 16 1 -0.04 -0.10 -0.26 -0.07 -0.07 -0.32 -0.07 -0.07 -0.32 31 32 33 A B B Frequencies -- 1556.4888 1609.1927 3127.0574 Red. masses -- 1.6033 2.9015 1.0584 Frc consts -- 2.2885 4.4268 6.0979 IR Inten -- 0.0016 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 0.04 0.02 -0.13 -0.01 0.01 0.03 2 1 -0.27 0.08 0.07 -0.22 0.02 0.01 -0.18 -0.07 -0.30 3 1 0.07 0.09 0.34 0.08 0.02 0.31 0.34 -0.04 -0.02 4 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 5 1 0.00 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 6 6 -0.03 0.01 -0.08 -0.04 -0.02 -0.13 0.01 -0.01 0.03 7 1 0.27 -0.08 0.07 0.22 -0.02 0.01 0.18 0.07 -0.30 8 1 -0.07 -0.09 0.34 -0.08 -0.02 0.31 -0.34 0.04 -0.02 9 6 -0.03 0.01 -0.08 0.04 0.02 0.13 -0.01 0.01 -0.03 10 1 0.27 -0.08 0.07 -0.22 0.02 -0.01 -0.18 -0.07 0.30 11 1 -0.07 -0.09 0.34 0.08 0.02 -0.31 0.34 -0.04 0.02 12 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 13 1 0.00 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 14 6 0.03 -0.01 -0.08 -0.04 -0.02 0.13 0.01 -0.01 -0.03 15 1 -0.27 0.08 0.07 0.22 -0.02 -0.01 0.18 0.07 0.30 16 1 0.07 0.09 0.34 -0.08 -0.02 -0.31 -0.34 0.04 0.02 34 35 36 B A A Frequencies -- 3128.0483 3131.2799 3131.7881 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1033 6.1083 6.1278 IR Inten -- 25.3042 53.0381 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 -0.01 0.01 0.03 2 1 0.18 0.07 0.31 0.18 0.07 0.29 -0.17 -0.07 -0.29 3 1 -0.30 0.03 0.01 -0.35 0.04 0.02 0.28 -0.03 -0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 1 -0.22 -0.03 0.00 0.00 0.00 0.00 0.30 0.03 0.00 6 6 0.01 -0.01 0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.03 7 1 0.18 0.07 -0.31 -0.18 -0.07 0.29 -0.17 -0.07 0.29 8 1 -0.30 0.03 -0.01 0.35 -0.04 0.02 0.28 -0.03 0.01 9 6 0.01 -0.01 0.03 -0.02 0.01 -0.03 0.01 -0.01 0.03 10 1 0.18 0.07 -0.31 -0.18 -0.07 0.29 0.17 0.07 -0.29 11 1 -0.30 0.03 -0.01 0.35 -0.04 0.02 -0.28 0.03 -0.01 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.22 -0.03 0.00 0.00 0.00 0.00 -0.30 -0.03 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.03 15 1 0.18 0.07 0.31 0.18 0.07 0.29 0.17 0.07 0.29 16 1 -0.30 0.03 0.01 -0.35 0.04 0.02 -0.28 0.03 0.01 37 38 39 B A A Frequencies -- 3142.6990 3143.9632 3195.3263 Red. masses -- 1.0884 1.0859 1.1148 Frc consts -- 6.3337 6.3238 6.7062 IR Inten -- 21.8129 0.0000 11.2059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 2 1 0.02 0.01 0.03 0.04 0.02 0.08 -0.17 -0.07 -0.30 3 1 -0.19 0.02 0.01 -0.23 0.03 0.02 -0.34 0.04 0.03 4 6 -0.06 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 1 0.64 0.07 0.00 0.61 0.07 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 7 1 0.02 0.01 -0.03 0.04 0.02 -0.08 0.17 0.07 -0.30 8 1 -0.19 0.02 -0.01 -0.23 0.03 -0.02 0.34 -0.04 0.03 9 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 1 0.02 0.01 -0.03 -0.04 -0.02 0.08 0.17 0.07 -0.30 11 1 -0.19 0.02 -0.01 0.23 -0.03 0.02 0.34 -0.04 0.03 12 6 -0.06 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 1 0.64 0.07 0.00 -0.61 -0.07 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 15 1 0.02 0.01 0.03 -0.04 -0.02 -0.08 -0.17 -0.07 -0.30 16 1 -0.19 0.02 0.01 0.23 -0.03 -0.02 -0.34 0.04 0.03 40 41 42 A B B Frequencies -- 3198.6635 3199.4924 3201.7207 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7173 6.7180 6.7160 IR Inten -- 0.0000 0.0000 62.1612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 2 1 0.16 0.07 0.30 0.16 0.07 0.29 -0.16 -0.07 -0.28 3 1 0.34 -0.04 -0.03 0.36 -0.05 -0.03 -0.35 0.04 0.03 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.16 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 6 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 7 1 0.16 0.07 -0.30 -0.16 -0.07 0.29 -0.16 -0.07 0.28 8 1 0.34 -0.04 0.03 -0.36 0.05 -0.03 -0.35 0.04 -0.03 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 1 -0.16 -0.07 0.30 0.16 0.07 -0.29 -0.16 -0.07 0.28 11 1 -0.34 0.04 -0.03 0.36 -0.05 0.03 -0.35 0.04 -0.03 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.16 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 14 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 15 1 -0.16 -0.07 -0.30 -0.16 -0.07 -0.29 -0.16 -0.07 -0.28 16 1 -0.34 0.04 0.03 -0.36 0.05 0.03 -0.35 0.04 0.03 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 399.68349 443.15698 733.68703 X 0.24491 0.00000 0.96955 Y 0.96955 0.00000 -0.24491 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21671 0.19545 0.11805 Rotational constants (GHZ): 4.51543 4.07246 2.45982 1 imaginary frequencies ignored. Zero-point vibrational energy 372843.6 (Joules/Mol) 89.11177 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 282.08 377.00 534.51 557.36 631.52 (Kelvin) 703.46 742.18 1123.91 1138.22 1192.42 1271.98 1353.58 1422.60 1424.03 1440.68 1491.42 1516.09 1518.75 1622.03 1622.78 1668.90 1811.92 1829.20 1865.57 1872.18 2070.96 2119.20 2229.78 2231.06 2239.44 2315.27 4499.13 4500.56 4505.21 4505.94 4521.64 4523.46 4597.36 4602.16 4603.35 4606.56 Zero-point correction= 0.142009 (Hartree/Particle) Thermal correction to Energy= 0.147940 Thermal correction to Enthalpy= 0.148884 Thermal correction to Gibbs Free Energy= 0.113768 Sum of electronic and zero-point Energies= -234.414918 Sum of electronic and thermal Energies= -234.408986 Sum of electronic and thermal Enthalpies= -234.408042 Sum of electronic and thermal Free Energies= -234.443158 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.834 23.298 73.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.056 17.336 9.790 Vibration 1 0.636 1.845 2.170 Vibration 2 0.669 1.742 1.648 Vibration 3 0.743 1.531 1.074 Vibration 4 0.756 1.497 1.010 Vibration 5 0.799 1.385 0.830 Vibration 6 0.845 1.275 0.686 Vibration 7 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.468117D-52 -52.329646 -120.493462 Total V=0 0.976462D+13 12.989655 29.909786 Vib (Bot) 0.248227D-64 -64.605152 -148.758859 Vib (Bot) 1 0.101855D+01 0.007982 0.018379 Vib (Bot) 2 0.740519D+00 -0.130464 -0.300404 Vib (Bot) 3 0.489551D+00 -0.310202 -0.714267 Vib (Bot) 4 0.464305D+00 -0.333197 -0.767215 Vib (Bot) 5 0.394185D+00 -0.404300 -0.930935 Vib (Bot) 6 0.339440D+00 -0.469237 -1.080458 Vib (Bot) 7 0.314106D+00 -0.502924 -1.158025 Vib (V=0) 0.517785D+01 0.714149 1.644389 Vib (V=0) 1 0.163466D+01 0.213426 0.491432 Vib (V=0) 2 0.139351D+01 0.144111 0.331829 Vib (V=0) 3 0.119976D+01 0.079093 0.182119 Vib (V=0) 4 0.118233D+01 0.072740 0.167490 Vib (V=0) 5 0.113670D+01 0.055644 0.128126 Vib (V=0) 6 0.110433D+01 0.043100 0.099242 Vib (V=0) 7 0.109048D+01 0.037616 0.086615 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645221D+05 4.809709 11.074764 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018707 0.000003263 0.000029698 2 1 -0.000002014 -0.000001595 -0.000006752 3 1 0.000006770 0.000000065 -0.000000490 4 6 0.000039677 0.000008863 -0.000000046 5 1 -0.000012195 0.000000379 -0.000000001 6 6 -0.000018700 0.000003262 -0.000029668 7 1 -0.000002022 -0.000001597 0.000006764 8 1 0.000006786 0.000000066 0.000000495 9 6 0.000018707 -0.000003263 0.000029698 10 1 0.000002014 0.000001595 -0.000006752 11 1 -0.000006770 -0.000000065 -0.000000490 12 6 -0.000039677 -0.000008863 -0.000000046 13 1 0.000012195 -0.000000379 -0.000000001 14 6 0.000018700 -0.000003262 -0.000029668 15 1 0.000002022 0.000001597 0.000006764 16 1 -0.000006786 -0.000000066 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039677 RMS 0.000013665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026527 RMS 0.000006396 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 --- -0.04071 0.00464 0.00735 0.00933 0.01135 Eigenvalues --- 0.01540 0.02381 0.02542 0.03879 0.04041 Eigenvalues --- 0.04289 0.04574 0.05224 0.05369 0.05470 Eigenvalues --- 0.05719 0.05796 0.05826 0.06035 0.07166 Eigenvalues --- 0.07325 0.07562 0.08815 0.10549 0.11476 Eigenvalues --- 0.13860 0.15116 0.15287 0.34212 0.34784 Eigenvalues --- 0.34927 0.35035 0.35118 0.35208 0.35254 Eigenvalues --- 0.35508 0.35563 0.35665 0.35861 0.41626 Eigenvalues --- 0.44994 0.46996 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 R12 1 0.56592 -0.56592 -0.11373 -0.11373 0.11373 R3 D16 D38 D2 D34 1 0.11373 0.10802 0.10802 0.10802 0.10802 Angle between quadratic step and forces= 65.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.42D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R2 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R3 2.66006 0.00003 0.00000 0.00005 0.00005 2.66011 R4 3.71562 0.00001 0.00000 0.00020 0.00020 3.71582 R5 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R6 2.66006 0.00003 0.00000 0.00005 0.00005 2.66011 R7 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R8 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R9 3.71562 0.00001 0.00000 0.00020 0.00020 3.71582 R10 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R11 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R12 2.66006 0.00003 0.00000 0.00005 0.00005 2.66011 R13 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R14 2.66006 0.00003 0.00000 0.00005 0.00005 2.66011 R15 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R16 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 A1 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 A2 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 A3 1.78722 0.00000 0.00000 -0.00001 -0.00001 1.78721 A4 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 A5 1.70637 0.00000 0.00000 -0.00001 -0.00001 1.70636 A6 1.80945 0.00000 0.00000 -0.00003 -0.00003 1.80942 A7 2.05322 0.00000 0.00000 0.00002 0.00002 2.05323 A8 2.09298 0.00000 0.00000 0.00001 0.00001 2.09298 A9 2.05322 0.00000 0.00000 0.00002 0.00002 2.05323 A10 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 A11 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 A12 1.80945 0.00000 0.00000 -0.00003 -0.00003 1.80942 A13 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 A14 1.78722 0.00000 0.00000 -0.00001 -0.00001 1.78721 A15 1.70637 0.00000 0.00000 -0.00001 -0.00001 1.70636 A16 1.78722 0.00000 0.00000 -0.00001 -0.00001 1.78721 A17 1.70637 0.00000 0.00000 -0.00001 -0.00001 1.70636 A18 1.80945 0.00000 0.00000 -0.00003 -0.00003 1.80942 A19 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 A20 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 A21 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 A22 2.05322 0.00000 0.00000 0.00002 0.00002 2.05323 A23 2.09298 0.00000 0.00000 0.00001 0.00001 2.09298 A24 2.05322 0.00000 0.00000 0.00002 0.00002 2.05323 A25 1.80945 0.00000 0.00000 -0.00003 -0.00003 1.80942 A26 1.78722 0.00000 0.00000 -0.00001 -0.00001 1.78721 A27 1.70637 0.00000 0.00000 -0.00001 -0.00001 1.70636 A28 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 A29 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 A30 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 D1 0.39532 0.00000 0.00000 -0.00008 -0.00008 0.39523 D2 3.09884 0.00000 0.00000 0.00002 0.00002 3.09886 D3 2.85476 0.00000 0.00000 -0.00001 -0.00001 2.85475 D4 -0.72490 0.00000 0.00000 0.00009 0.00009 -0.72481 D5 -1.56695 0.00000 0.00000 -0.00004 -0.00004 -1.56699 D6 1.13658 0.00000 0.00000 0.00006 0.00006 1.13663 D7 1.02892 0.00000 0.00000 0.00003 0.00003 1.02896 D8 -0.98076 0.00000 0.00000 0.00001 0.00001 -0.98076 D9 -3.09856 0.00000 0.00000 0.00001 0.00001 -3.09855 D10 -0.98076 0.00000 0.00000 0.00001 0.00001 -0.98076 D11 -2.99045 0.00000 0.00000 -0.00002 -0.00002 -2.99047 D12 1.17494 0.00000 0.00000 -0.00002 -0.00002 1.17492 D13 -3.09856 0.00000 0.00000 0.00001 0.00001 -3.09855 D14 1.17494 0.00000 0.00000 -0.00002 -0.00002 1.17492 D15 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D16 -3.09884 0.00000 0.00000 -0.00002 -0.00002 -3.09886 D17 0.72490 0.00000 0.00000 -0.00009 -0.00009 0.72481 D18 -1.13658 0.00000 0.00000 -0.00006 -0.00006 -1.13663 D19 -0.39532 0.00000 0.00000 0.00008 0.00008 -0.39523 D20 -2.85476 0.00000 0.00000 0.00001 0.00001 -2.85475 D21 1.56695 0.00000 0.00000 0.00004 0.00004 1.56699 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09856 0.00000 0.00000 -0.00001 -0.00001 3.09855 D24 -1.17494 0.00000 0.00000 0.00002 0.00002 -1.17492 D25 3.09856 0.00000 0.00000 -0.00001 -0.00001 3.09855 D26 -1.02892 0.00000 0.00000 -0.00003 -0.00003 -1.02895 D27 0.98076 0.00000 0.00000 -0.00001 -0.00001 0.98076 D28 -1.17494 0.00000 0.00000 0.00002 0.00002 -1.17492 D29 0.98076 0.00000 0.00000 -0.00001 -0.00001 0.98076 D30 2.99045 0.00000 0.00000 0.00002 0.00002 2.99047 D31 -1.56695 0.00000 0.00000 -0.00004 -0.00004 -1.56699 D32 1.13658 0.00000 0.00000 0.00006 0.00006 1.13663 D33 0.39532 0.00000 0.00000 -0.00008 -0.00008 0.39523 D34 3.09884 0.00000 0.00000 0.00002 0.00002 3.09886 D35 2.85476 0.00000 0.00000 -0.00001 -0.00001 2.85475 D36 -0.72490 0.00000 0.00000 0.00009 0.00009 -0.72481 D37 -1.13658 0.00000 0.00000 -0.00006 -0.00006 -1.13663 D38 -3.09884 0.00000 0.00000 -0.00002 -0.00002 -3.09886 D39 0.72490 0.00000 0.00000 -0.00009 -0.00009 0.72481 D40 1.56695 0.00000 0.00000 0.00004 0.00004 1.56699 D41 -0.39532 0.00000 0.00000 0.00008 0.00008 -0.39523 D42 -2.85476 0.00000 0.00000 0.00001 0.00001 -2.85475 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.351011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4076 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9662 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9662 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4076 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2421 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.4002 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.956 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.768 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6739 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6406 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9187 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6406 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2421 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.956 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6739 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4693 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.4002 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.768 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.4002 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.768 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6739 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4693 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2421 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.956 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6406 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9187 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6406 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6739 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.4002 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.768 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2421 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.956 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4693 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.65 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5506 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.5658 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.5336 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7796 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.121 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9528 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1937 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5343 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1937 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3401 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.3193 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5343 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.3193 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0213 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5506 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.5336 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.121 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.65 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.5658 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7796 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0213 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5343 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.3193 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5343 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9528 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1937 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.3193 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1937 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3401 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7796 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.121 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.65 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5506 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.5658 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.5336 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.121 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5506 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.5336 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7796 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.65 -DE/DX = 0.0 ! ! 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 11:54:37 2015.