Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5068. 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 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair re.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=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=-5,116=1,140=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17833 -0.99941 -0.29728 H -2.08833 -1.36697 0.14379 H -1.25479 -0.80422 -1.35086 C 1.23311 -0.93167 -0.29508 H 2.16151 -1.24759 0.14766 H 1.30042 -0.73244 -1.34854 C -1.23311 0.93167 0.29508 H -2.16151 1.24759 -0.14766 H -1.30042 0.73244 1.34854 C 1.17833 0.99941 0.29728 H 2.08833 1.36697 -0.14379 H 1.25479 0.80422 1.35086 C -0.03974 1.42195 -0.22019 H -0.05098 1.85391 -1.20545 C 0.03974 -1.42195 0.22019 H 0.05098 -1.85391 1.20545 Add virtual bond connecting atoms C7 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C10 and C4 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) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.0206 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3892 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,10) 2.0206 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.3892 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.076 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8225 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 100.5658 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 119.009 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 96.4273 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 118.8812 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 101.8438 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.8225 calculate D2E/DX2 analytically ! ! A8 A(5,4,10) 100.5658 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 119.009 calculate D2E/DX2 analytically ! ! A10 A(6,4,10) 96.4273 calculate D2E/DX2 analytically ! ! A11 A(6,4,15) 118.8812 calculate D2E/DX2 analytically ! ! A12 A(10,4,15) 101.8438 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 100.5658 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 96.4273 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 101.8438 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.8225 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 119.009 calculate D2E/DX2 analytically ! ! A18 A(9,7,13) 118.8812 calculate D2E/DX2 analytically ! ! A19 A(4,10,11) 100.5658 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 96.4273 calculate D2E/DX2 analytically ! ! A21 A(4,10,13) 101.8438 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 113.8225 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 119.009 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 118.8812 calculate D2E/DX2 analytically ! ! A25 A(7,13,10) 120.5091 calculate D2E/DX2 analytically ! ! A26 A(7,13,14) 118.1896 calculate D2E/DX2 analytically ! ! A27 A(10,13,14) 118.1896 calculate D2E/DX2 analytically ! ! A28 A(1,15,4) 120.5091 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 118.1896 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 118.1896 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -59.2305 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 56.5219 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,13) 177.8707 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 56.5219 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,9) 172.2742 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,13) -66.377 calculate D2E/DX2 analytically ! ! D7 D(15,1,7,8) 177.8707 calculate D2E/DX2 analytically ! ! D8 D(15,1,7,9) -66.377 calculate D2E/DX2 analytically ! ! D9 D(15,1,7,13) 54.9719 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,4) -177.7705 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -18.0666 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,4) 35.7882 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,16) -164.5078 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,4) -68.4705 calculate D2E/DX2 analytically ! ! D15 D(7,1,15,16) 91.2335 calculate D2E/DX2 analytically ! ! D16 D(5,4,10,11) 59.2305 calculate D2E/DX2 analytically ! ! D17 D(5,4,10,12) -56.5219 calculate D2E/DX2 analytically ! ! D18 D(5,4,10,13) -177.8707 calculate D2E/DX2 analytically ! ! D19 D(6,4,10,11) -56.5219 calculate D2E/DX2 analytically ! ! D20 D(6,4,10,12) -172.2742 calculate D2E/DX2 analytically ! ! D21 D(6,4,10,13) 66.377 calculate D2E/DX2 analytically ! ! D22 D(15,4,10,11) -177.8707 calculate D2E/DX2 analytically ! ! D23 D(15,4,10,12) 66.377 calculate D2E/DX2 analytically ! ! D24 D(15,4,10,13) -54.9719 calculate D2E/DX2 analytically ! ! D25 D(5,4,15,1) 177.7705 calculate D2E/DX2 analytically ! ! D26 D(5,4,15,16) 18.0666 calculate D2E/DX2 analytically ! ! D27 D(6,4,15,1) -35.7882 calculate D2E/DX2 analytically ! ! D28 D(6,4,15,16) 164.5078 calculate D2E/DX2 analytically ! ! D29 D(10,4,15,1) 68.4705 calculate D2E/DX2 analytically ! ! D30 D(10,4,15,16) -91.2335 calculate D2E/DX2 analytically ! ! D31 D(1,7,13,10) -68.4705 calculate D2E/DX2 analytically ! ! D32 D(1,7,13,14) 91.2335 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,10) -177.7705 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,14) -18.0666 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,10) 35.7882 calculate D2E/DX2 analytically ! ! D36 D(9,7,13,14) -164.5078 calculate D2E/DX2 analytically ! ! D37 D(4,10,13,7) 68.4705 calculate D2E/DX2 analytically ! ! D38 D(4,10,13,14) -91.2335 calculate D2E/DX2 analytically ! ! D39 D(11,10,13,7) 177.7705 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,14) 18.0666 calculate D2E/DX2 analytically ! ! D41 D(12,10,13,7) -35.7882 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 164.5078 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 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931672 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931672 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.074236 1.801516 0.000000 4 C 2.412391 3.378475 2.705660 0.000000 5 H 3.378475 4.251524 3.756768 1.075990 0.000000 6 H 2.705660 3.756768 2.556223 1.074236 1.801516 7 C 2.020637 2.457248 2.392266 3.146841 4.036633 8 H 2.457247 2.631778 2.545541 4.036633 5.000171 9 H 2.392266 2.545541 3.106473 3.448122 4.165048 10 C 3.146841 4.036633 3.448122 2.020637 2.457247 11 H 4.036633 5.000171 4.165048 2.457248 2.631778 12 H 3.448122 4.165048 4.022990 2.392266 2.545541 13 C 2.676804 3.479550 2.776796 2.676804 3.479550 14 H 3.199549 4.042936 2.921638 3.199549 4.042936 15 C 1.389245 2.130157 2.127348 1.389245 2.130157 16 H 2.121215 2.437394 3.056406 2.121215 2.437394 6 7 8 9 10 6 H 0.000000 7 C 3.448122 0.000000 8 H 4.165048 1.075990 0.000000 9 H 4.022990 1.074236 1.801516 0.000000 10 C 2.392266 2.412391 3.378475 2.705660 0.000000 11 H 2.545541 3.378475 4.251524 3.756768 1.075990 12 H 3.106473 2.705660 3.756768 2.556223 1.074236 13 C 2.776796 1.389245 2.130157 2.127348 1.389245 14 H 2.921638 2.121215 2.437394 3.056407 2.121215 15 C 2.127348 2.676804 3.479550 2.776796 2.676804 16 H 3.056407 3.199549 4.042936 2.921638 3.199549 11 12 13 14 15 11 H 0.000000 12 H 1.801516 0.000000 13 C 2.130157 2.127348 0.000000 14 H 2.437394 3.056406 1.075853 0.000000 15 C 3.479550 2.776796 2.878882 3.573778 0.000000 16 H 4.042936 2.921638 3.573778 4.423882 1.075853 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178327 -0.999410 -0.297281 2 1 0 -2.088333 -1.366974 0.143786 3 1 0 -1.254795 -0.804220 -1.350864 4 6 0 1.233112 -0.931672 -0.295085 5 1 0 2.161513 -1.247593 0.147657 6 1 0 1.300419 -0.732442 -1.348537 7 6 0 -1.233112 0.931672 0.295085 8 1 0 -2.161513 1.247593 -0.147657 9 1 0 -1.300419 0.732442 1.348537 10 6 0 1.178327 0.999410 0.297281 11 1 0 2.088333 1.366974 -0.143786 12 1 0 1.254795 0.804220 1.350864 13 6 0 -0.039743 1.421945 -0.220186 14 1 0 -0.050979 1.853910 -1.205447 15 6 0 0.039743 -1.421945 0.220186 16 1 0 0.050979 -1.853910 1.205447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905297 4.0336244 2.4715853 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7577955774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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) = -234.554461650 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.07D-01 1.30D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.08D-02 6.82D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.60D-04 3.58D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 5.72D-06 5.02D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.60D-08 3.47D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.17D-11 9.47D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.55D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 150 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80946 -0.75412 -0.69866 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45427 -0.43563 Alpha occ. eigenvalues -- -0.40539 -0.37429 -0.36274 -0.35922 -0.35147 Alpha occ. eigenvalues -- -0.33796 -0.25140 -0.19864 Alpha virt. eigenvalues -- 0.00319 0.05035 0.11104 0.11487 0.13348 Alpha virt. eigenvalues -- 0.14412 0.15287 0.15851 0.19326 0.19531 Alpha virt. eigenvalues -- 0.20366 0.20556 0.22949 0.31508 0.32010 Alpha virt. eigenvalues -- 0.36215 0.36531 0.50415 0.50719 0.51346 Alpha virt. eigenvalues -- 0.52541 0.57457 0.57524 0.60768 0.63215 Alpha virt. eigenvalues -- 0.63414 0.65707 0.67287 0.73330 0.75327 Alpha virt. eigenvalues -- 0.80034 0.81750 0.82569 0.85341 0.87112 Alpha virt. eigenvalues -- 0.87621 0.88489 0.91304 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96035 0.97170 0.99106 1.07677 1.17179 Alpha virt. eigenvalues -- 1.18938 1.22745 1.23577 1.37999 1.39785 Alpha virt. eigenvalues -- 1.41922 1.54308 1.56235 1.56316 1.73327 Alpha virt. eigenvalues -- 1.74428 1.74784 1.79713 1.81790 1.90163 Alpha virt. eigenvalues -- 1.99394 2.02589 2.04829 2.07405 2.08747 Alpha virt. eigenvalues -- 2.10246 2.24490 2.27060 2.27320 2.27755 Alpha virt. eigenvalues -- 2.30201 2.30992 2.33065 2.50901 2.54266 Alpha virt. eigenvalues -- 2.60296 2.60511 2.77898 2.81352 2.86811 Alpha virt. eigenvalues -- 2.89767 4.17405 4.27043 4.28237 4.41847 Alpha virt. eigenvalues -- 4.42268 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088381 0.362208 0.377040 -0.046231 0.005824 -0.009274 2 H 0.362208 0.574593 -0.042437 0.005824 -0.000231 -0.000096 3 H 0.377040 -0.042437 0.571771 -0.009274 -0.000096 0.005321 4 C -0.046231 0.005824 -0.009274 5.088326 0.362202 0.377047 5 H 0.005824 -0.000231 -0.000096 0.362202 0.574613 -0.042440 6 H -0.009274 -0.000096 0.005321 0.377047 -0.042440 0.571770 7 C 0.137302 -0.008692 -0.020626 -0.023388 0.000595 -0.000205 8 H -0.008700 -0.000772 -0.002027 0.000595 -0.000002 -0.000044 9 H -0.020621 -0.002028 0.002259 -0.000205 -0.000044 0.000080 10 C -0.023400 0.000595 -0.000204 0.137302 -0.008700 -0.020621 11 H 0.000595 -0.000002 -0.000044 -0.008692 -0.000772 -0.002028 12 H -0.000204 -0.000044 0.000080 -0.020626 -0.002027 0.002259 13 C -0.038310 0.001937 -0.006979 -0.038332 0.001937 -0.006977 14 H -0.001122 -0.000045 0.001551 -0.001123 -0.000045 0.001551 15 C 0.566705 -0.028265 -0.033453 0.566711 -0.028267 -0.033451 16 H -0.054912 -0.007557 0.005998 -0.054908 -0.007558 0.005998 7 8 9 10 11 12 1 C 0.137302 -0.008700 -0.020621 -0.023400 0.000595 -0.000204 2 H -0.008692 -0.000772 -0.002028 0.000595 -0.000002 -0.000044 3 H -0.020626 -0.002027 0.002259 -0.000204 -0.000044 0.000080 4 C -0.023388 0.000595 -0.000205 0.137302 -0.008692 -0.020626 5 H 0.000595 -0.000002 -0.000044 -0.008700 -0.000772 -0.002027 6 H -0.000205 -0.000044 0.000080 -0.020621 -0.002028 0.002259 7 C 5.088326 0.362202 0.377047 -0.046231 0.005824 -0.009274 8 H 0.362202 0.574613 -0.042440 0.005824 -0.000231 -0.000096 9 H 0.377047 -0.042440 0.571770 -0.009274 -0.000096 0.005321 10 C -0.046231 0.005824 -0.009274 5.088381 0.362208 0.377040 11 H 0.005824 -0.000231 -0.000096 0.362208 0.574593 -0.042437 12 H -0.009274 -0.000096 0.005321 0.377040 -0.042437 0.571771 13 C 0.566711 -0.028267 -0.033451 0.566705 -0.028265 -0.033453 14 H -0.054908 -0.007558 0.005998 -0.054912 -0.007557 0.005998 15 C -0.038332 0.001937 -0.006977 -0.038310 0.001937 -0.006979 16 H -0.001123 -0.000045 0.001551 -0.001122 -0.000045 0.001551 13 14 15 16 1 C -0.038310 -0.001122 0.566705 -0.054912 2 H 0.001937 -0.000045 -0.028265 -0.007557 3 H -0.006979 0.001551 -0.033453 0.005998 4 C -0.038332 -0.001123 0.566711 -0.054908 5 H 0.001937 -0.000045 -0.028267 -0.007558 6 H -0.006977 0.001551 -0.033451 0.005998 7 C 0.566711 -0.054908 -0.038332 -0.001123 8 H -0.028267 -0.007558 0.001937 -0.000045 9 H -0.033451 0.005998 -0.006977 0.001551 10 C 0.566705 -0.054912 -0.038310 -0.001122 11 H -0.028265 -0.007557 0.001937 -0.000045 12 H -0.033453 0.005998 -0.006979 0.001551 13 C 4.786113 0.379936 -0.052442 -0.000374 14 H 0.379936 0.617844 -0.000374 0.000027 15 C -0.052442 -0.000374 4.786113 0.379936 16 H -0.000374 0.000027 0.379936 0.617844 Mulliken charges: 1 1 C -0.335279 2 H 0.145015 3 H 0.151122 4 C -0.335228 5 H 0.145012 6 H 0.151111 7 C -0.335228 8 H 0.145012 9 H 0.151111 10 C -0.335279 11 H 0.145015 12 H 0.151122 13 C -0.036490 14 H 0.114737 15 C -0.036490 16 H 0.114737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039142 4 C -0.039105 7 C -0.039105 10 C -0.039142 13 C 0.078247 15 C 0.078247 APT charges: 1 1 C -0.870059 2 H 0.496897 3 H 0.367161 4 C -0.870043 5 H 0.496871 6 H 0.367174 7 C -0.870043 8 H 0.496871 9 H 0.367174 10 C -0.870059 11 H 0.496897 12 H 0.367161 13 C -0.409625 14 H 0.421624 15 C -0.409625 16 H 0.421624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006001 4 C -0.005997 7 C -0.005997 10 C -0.006001 13 C 0.011998 15 C 0.011998 Electronic spatial extent (au): = 567.5992 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= -35.4689 YY= -42.0475 ZZ= -36.2855 XY= 0.1867 XZ= 0.0553 YZ= -1.9461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4651 YY= -4.1136 ZZ= 1.6485 XY= 0.1867 XZ= 0.0553 YZ= -1.9461 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= -312.4643 YYYY= -383.4102 ZZZZ= -91.4247 XXXY= 0.5574 XXXZ= 0.3439 YYYX= 1.4672 YYYZ= -17.0379 ZZZX= 0.0828 ZZZY= -6.7524 XXYY= -110.6043 XXZZ= -69.5024 YYZZ= -73.7511 XXYZ= -5.2091 YYXZ= 0.1523 ZZXY= 0.1160 N-N= 2.317577955774D+02 E-N=-1.005911019581D+03 KE= 2.325128384172D+02 Symmetry AG KE= 1.147206893331D+02 Symmetry AU KE= 1.177921490841D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.986 -0.099 124.814 0.312 -9.679 76.678 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 -0.002345771 0.005595460 0.004434434 2 1 -0.007912967 -0.004080819 0.002577079 3 1 -0.001082197 0.001007365 -0.009218330 4 6 0.001854980 0.005580387 0.004401657 5 1 0.008117085 -0.003626846 0.002594098 6 1 0.001036477 0.001091395 -0.009209619 7 6 -0.001854980 -0.005580387 -0.004401657 8 1 -0.008117085 0.003626846 -0.002594098 9 1 -0.001036477 -0.001091395 0.009209619 10 6 0.002345771 -0.005595460 -0.004434434 11 1 0.007912967 0.004080819 -0.002577079 12 1 0.001082197 -0.001007365 0.009218330 13 6 -0.000274038 0.008808680 0.004481329 14 1 -0.000082192 0.002968870 -0.009705641 15 6 0.000274038 -0.008808680 -0.004481329 16 1 0.000082192 -0.002968870 0.009705641 ------------------------------------------------------------------- Cartesian Forces: Max 0.009705641 RMS 0.005232625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012642406 RMS 0.004213892 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 --- -0.03863 0.00495 0.00825 0.01000 0.01199 Eigenvalues --- 0.01535 0.02522 0.02621 0.03859 0.03979 Eigenvalues --- 0.04157 0.04306 0.05335 0.05423 0.05427 Eigenvalues --- 0.05605 0.05687 0.05847 0.06166 0.06837 Eigenvalues --- 0.06982 0.07288 0.08293 0.10892 0.11933 Eigenvalues --- 0.13766 0.14614 0.15290 0.37527 0.37939 Eigenvalues --- 0.38060 0.38172 0.38194 0.38306 0.38313 Eigenvalues --- 0.38605 0.38678 0.38739 0.38944 0.45585 Eigenvalues --- 0.49290 0.51988 Eigenvectors required to have negative eigenvalues: R7 R3 D33 D25 D39 1 -0.56455 0.56455 0.11360 0.11360 0.11298 D10 D40 D11 D34 D26 1 0.11298 0.11061 0.11061 0.11017 0.11017 RFO step: Lambda0=0.000000000D+00 Lambda=-4.47630922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01626558 RMS(Int)= 0.00044754 Iteration 2 RMS(Cart)= 0.00032662 RMS(Int)= 0.00026936 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00026936 ClnCor: largest displacement from symmetrization is 2.98D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00914 0.00000 0.02414 0.02414 2.05746 R2 2.03001 0.00930 0.00000 0.02483 0.02483 2.05485 R3 3.81845 0.00285 0.00000 -0.04257 -0.04257 3.77588 R4 2.62529 0.01264 0.00000 0.02828 0.02828 2.65357 R5 2.03333 0.00914 0.00000 0.02414 0.02414 2.05747 R6 2.03001 0.00929 0.00000 0.02477 0.02477 2.05479 R7 3.81845 0.00285 0.00000 -0.04257 -0.04257 3.77588 R8 2.62529 0.01258 0.00000 0.02809 0.02809 2.65338 R9 2.03333 0.00914 0.00000 0.02414 0.02414 2.05747 R10 2.03001 0.00929 0.00000 0.02477 0.02477 2.05479 R11 2.62529 0.01258 0.00000 0.02809 0.02809 2.65338 R12 2.03333 0.00914 0.00000 0.02414 0.02414 2.05746 R13 2.03001 0.00930 0.00000 0.02483 0.02483 2.05485 R14 2.62529 0.01264 0.00000 0.02828 0.02828 2.65357 R15 2.03307 0.01008 0.00000 0.02603 0.02603 2.05910 R16 2.03307 0.01008 0.00000 0.02603 0.02603 2.05910 A1 1.98658 -0.00043 0.00000 -0.01488 -0.01543 1.97115 A2 1.75520 0.00089 0.00000 0.02457 0.02455 1.77975 A3 2.07710 0.00005 0.00000 -0.00676 -0.00746 2.06964 A4 1.68297 -0.00023 0.00000 0.01198 0.01211 1.69509 A5 2.07487 -0.00033 0.00000 -0.01077 -0.01129 2.06358 A6 1.77751 0.00056 0.00000 0.02082 0.02081 1.79832 A7 1.98658 -0.00043 0.00000 -0.01484 -0.01536 1.97122 A8 1.75520 0.00084 0.00000 0.02390 0.02389 1.77909 A9 2.07710 0.00005 0.00000 -0.00664 -0.00732 2.06978 A10 1.68297 -0.00026 0.00000 0.01140 0.01152 1.69449 A11 2.07487 -0.00030 0.00000 -0.01020 -0.01070 2.06417 A12 1.77751 0.00060 0.00000 0.02076 0.02075 1.79826 A13 1.75520 0.00084 0.00000 0.02390 0.02389 1.77909 A14 1.68297 -0.00026 0.00000 0.01140 0.01152 1.69449 A15 1.77751 0.00060 0.00000 0.02076 0.02075 1.79826 A16 1.98658 -0.00043 0.00000 -0.01484 -0.01536 1.97122 A17 2.07710 0.00005 0.00000 -0.00664 -0.00732 2.06978 A18 2.07487 -0.00030 0.00000 -0.01020 -0.01070 2.06417 A19 1.75520 0.00089 0.00000 0.02457 0.02455 1.77975 A20 1.68297 -0.00023 0.00000 0.01198 0.01211 1.69509 A21 1.77751 0.00056 0.00000 0.02082 0.02081 1.79832 A22 1.98658 -0.00043 0.00000 -0.01488 -0.01543 1.97115 A23 2.07710 0.00005 0.00000 -0.00676 -0.00746 2.06964 A24 2.07487 -0.00033 0.00000 -0.01077 -0.01129 2.06358 A25 2.10328 0.00017 0.00000 -0.00425 -0.00487 2.09841 A26 2.06280 -0.00027 0.00000 -0.00643 -0.00679 2.05601 A27 2.06280 -0.00023 0.00000 -0.00614 -0.00651 2.05629 A28 2.10328 0.00017 0.00000 -0.00425 -0.00487 2.09841 A29 2.06280 -0.00023 0.00000 -0.00614 -0.00651 2.05629 A30 2.06280 -0.00027 0.00000 -0.00643 -0.00679 2.05601 D1 -1.03377 0.00050 0.00000 0.00623 0.00644 -1.02733 D2 0.98649 0.00017 0.00000 -0.00108 -0.00101 0.98549 D3 3.10443 -0.00007 0.00000 -0.00286 -0.00288 3.10155 D4 0.98649 0.00019 0.00000 -0.00083 -0.00075 0.98574 D5 3.00675 -0.00014 0.00000 -0.00814 -0.00819 2.99856 D6 -1.15850 -0.00039 0.00000 -0.00992 -0.01007 -1.16857 D7 3.10443 -0.00008 0.00000 -0.00301 -0.00303 3.10140 D8 -1.15850 -0.00041 0.00000 -0.01032 -0.01048 -1.16897 D9 0.95944 -0.00066 0.00000 -0.01210 -0.01235 0.94709 D10 -3.10268 -0.00025 0.00000 -0.00198 -0.00183 -3.10451 D11 -0.31532 -0.00131 0.00000 -0.05614 -0.05593 -0.37126 D12 0.62462 0.00118 0.00000 0.06233 0.06208 0.68671 D13 -2.87120 0.00012 0.00000 0.00816 0.00798 -2.86322 D14 -1.19504 0.00123 0.00000 0.03887 0.03884 -1.15620 D15 1.59232 0.00016 0.00000 -0.01530 -0.01526 1.57706 D16 1.03377 -0.00050 0.00000 -0.00623 -0.00644 1.02733 D17 -0.98649 -0.00019 0.00000 0.00083 0.00075 -0.98574 D18 -3.10443 0.00008 0.00000 0.00301 0.00303 -3.10140 D19 -0.98649 -0.00017 0.00000 0.00108 0.00101 -0.98549 D20 -3.00675 0.00014 0.00000 0.00814 0.00819 -2.99856 D21 1.15850 0.00041 0.00000 0.01032 0.01048 1.16897 D22 -3.10443 0.00007 0.00000 0.00286 0.00288 -3.10155 D23 1.15850 0.00039 0.00000 0.00992 0.01007 1.16857 D24 -0.95944 0.00066 0.00000 0.01210 0.01235 -0.94709 D25 3.10268 0.00023 0.00000 0.00114 0.00101 3.10369 D26 0.31532 0.00129 0.00000 0.05525 0.05505 0.37037 D27 -0.62462 -0.00115 0.00000 -0.06183 -0.06160 -0.68622 D28 2.87120 -0.00010 0.00000 -0.00772 -0.00756 2.86365 D29 1.19504 -0.00121 0.00000 -0.03890 -0.03887 1.15617 D30 -1.59232 -0.00015 0.00000 0.01520 0.01517 -1.57716 D31 -1.19504 0.00121 0.00000 0.03890 0.03887 -1.15617 D32 1.59232 0.00015 0.00000 -0.01520 -0.01517 1.57716 D33 -3.10268 -0.00023 0.00000 -0.00114 -0.00101 -3.10369 D34 -0.31532 -0.00129 0.00000 -0.05525 -0.05505 -0.37037 D35 0.62462 0.00115 0.00000 0.06183 0.06160 0.68622 D36 -2.87120 0.00010 0.00000 0.00772 0.00756 -2.86365 D37 1.19504 -0.00123 0.00000 -0.03887 -0.03884 1.15620 D38 -1.59232 -0.00016 0.00000 0.01530 0.01526 -1.57706 D39 3.10268 0.00025 0.00000 0.00198 0.00183 3.10451 D40 0.31532 0.00131 0.00000 0.05614 0.05593 0.37126 D41 -0.62462 -0.00118 0.00000 -0.06233 -0.06208 -0.68671 D42 2.87120 -0.00012 0.00000 -0.00816 -0.00798 2.86322 Item Value Threshold Converged? Maximum Force 0.012642 0.000450 NO RMS Force 0.004214 0.000300 NO Maximum Displacement 0.037294 0.001800 NO RMS Displacement 0.016133 0.001200 NO Predicted change in Energy=-2.361833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189960 -0.989897 -0.290303 2 1 0 -2.107338 -1.383424 0.144388 3 1 0 -1.271024 -0.809496 -1.359543 4 6 0 1.243979 -0.921855 -0.288255 5 1 0 2.181248 -1.262834 0.148400 6 1 0 1.317039 -0.736515 -1.357195 7 6 0 -1.243979 0.921855 0.288255 8 1 0 -2.181248 1.262834 -0.148400 9 1 0 -1.317039 0.736515 1.357195 10 6 0 1.189960 0.989897 0.290303 11 1 0 2.107338 1.383424 -0.144388 12 1 0 1.271024 0.809496 1.359543 13 6 0 -0.040162 1.439459 -0.216155 14 1 0 -0.051487 1.868286 -1.217787 15 6 0 0.040162 -1.439459 0.216155 16 1 0 0.051487 -1.868286 1.217787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088762 0.000000 3 H 1.087377 1.814007 0.000000 4 C 2.434890 3.410506 2.735968 0.000000 5 H 3.410571 4.290283 3.794416 1.088764 0.000000 6 H 2.736330 3.794680 2.589093 1.087346 1.814024 7 C 1.998110 2.465846 2.390303 3.149852 4.065046 8 H 2.465276 2.663432 2.567085 4.065046 5.049600 9 H 2.389748 2.567024 3.126169 3.466483 4.206731 10 C 3.149715 4.065233 3.466447 1.998110 2.465276 11 H 4.065233 5.049984 4.206998 2.465846 2.663432 12 H 3.466447 4.206998 4.059135 2.390303 2.567085 13 C 2.688737 3.517368 2.807162 2.688870 3.517094 14 H 3.213340 4.081135 2.945825 3.213588 4.081113 15 C 1.404210 2.149430 2.144501 1.404108 2.149427 16 H 2.141750 2.459228 3.084267 2.141479 2.458870 6 7 8 9 10 6 H 0.000000 7 C 3.466483 0.000000 8 H 4.206731 1.088764 0.000000 9 H 4.059075 1.087346 1.814024 0.000000 10 C 2.389748 2.434890 3.410571 2.736330 0.000000 11 H 2.567024 3.410506 4.290283 3.794680 1.088762 12 H 3.126169 2.735968 3.794416 2.589093 1.087377 13 C 2.806925 1.404108 2.149427 2.144755 1.404210 14 H 2.945723 2.141479 2.458870 3.084324 2.141750 15 C 2.144755 2.688870 3.517094 2.806925 2.688737 16 H 3.084324 3.213588 4.081113 2.945723 3.213340 11 12 13 14 15 11 H 0.000000 12 H 1.814007 0.000000 13 C 2.149430 2.144501 0.000000 14 H 2.459228 3.084267 1.089627 0.000000 15 C 3.517368 2.807162 2.912304 3.606351 0.000000 16 H 4.081135 2.945825 3.606351 4.461456 1.089627 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189960 -0.989897 -0.290303 2 1 0 -2.107338 -1.383424 0.144388 3 1 0 -1.271024 -0.809496 -1.359543 4 6 0 1.243979 -0.921855 -0.288255 5 1 0 2.181248 -1.262834 0.148400 6 1 0 1.317039 -0.736515 -1.357195 7 6 0 -1.243979 0.921855 0.288255 8 1 0 -2.181248 1.262834 -0.148400 9 1 0 -1.317039 0.736515 1.357195 10 6 0 1.189960 0.989897 0.290303 11 1 0 2.107338 1.383424 -0.144388 12 1 0 1.271024 0.809496 1.359543 13 6 0 -0.040162 1.439459 -0.216155 14 1 0 -0.051487 1.868286 -1.217787 15 6 0 0.040162 -1.439459 0.216155 16 1 0 0.051487 -1.868286 1.217787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5174618 4.0164471 2.4431388 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1795919528 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 -0.000020 0.000028 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556884751 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000240489 0.001263548 0.000795048 2 1 -0.000419087 -0.000271781 0.000036507 3 1 -0.000162826 -0.000109498 -0.000497574 4 6 0.000164575 0.001267242 0.000786913 5 1 0.000415023 -0.000284880 0.000017949 6 1 0.000145604 -0.000124439 -0.000509921 7 6 -0.000164575 -0.001267242 -0.000786913 8 1 -0.000415023 0.000284880 -0.000017949 9 1 -0.000145604 0.000124439 0.000509921 10 6 0.000240489 -0.001263548 -0.000795048 11 1 0.000419087 0.000271781 -0.000036507 12 1 0.000162826 0.000109498 0.000497574 13 6 -0.000025875 0.001393969 0.000855432 14 1 0.000011838 -0.000099851 -0.000618265 15 6 0.000025875 -0.001393969 -0.000855432 16 1 -0.000011838 0.000099851 0.000618265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393969 RMS 0.000601872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851575 RMS 0.000267348 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 --- -0.03862 0.00495 0.00874 0.01041 0.01199 Eigenvalues --- 0.01539 0.02521 0.02621 0.03857 0.03977 Eigenvalues --- 0.04155 0.04310 0.05334 0.05420 0.05432 Eigenvalues --- 0.05603 0.05685 0.05845 0.06168 0.06833 Eigenvalues --- 0.06979 0.07286 0.08318 0.10884 0.11914 Eigenvalues --- 0.13753 0.14613 0.15280 0.37524 0.37939 Eigenvalues --- 0.37974 0.38172 0.38194 0.38295 0.38313 Eigenvalues --- 0.38524 0.38605 0.38678 0.38943 0.45582 Eigenvalues --- 0.49289 0.51551 Eigenvectors required to have negative eigenvalues: R7 R3 D33 D25 D39 1 -0.56615 0.56615 0.11165 0.11165 0.11099 D10 D40 D11 D26 D34 1 0.11099 0.10832 0.10832 0.10793 0.10793 RFO step: Lambda0=0.000000000D+00 Lambda=-1.31479614D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572618 RMS(Int)= 0.00006895 Iteration 2 RMS(Cart)= 0.00004975 RMS(Int)= 0.00004944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004944 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00046 0.00000 0.00204 0.00204 2.05950 R2 2.05485 0.00049 0.00000 0.00222 0.00222 2.05707 R3 3.77588 -0.00027 0.00000 -0.04558 -0.04558 3.73030 R4 2.65357 0.00085 0.00000 0.00502 0.00502 2.65859 R5 2.05747 0.00046 0.00000 0.00203 0.00203 2.05950 R6 2.05479 0.00049 0.00000 0.00222 0.00222 2.05700 R7 3.77588 -0.00027 0.00000 -0.04558 -0.04558 3.73030 R8 2.65338 0.00085 0.00000 0.00503 0.00503 2.65841 R9 2.05747 0.00046 0.00000 0.00203 0.00203 2.05950 R10 2.05479 0.00049 0.00000 0.00222 0.00222 2.05700 R11 2.65338 0.00085 0.00000 0.00503 0.00503 2.65841 R12 2.05746 0.00046 0.00000 0.00204 0.00204 2.05950 R13 2.05485 0.00049 0.00000 0.00222 0.00222 2.05707 R14 2.65357 0.00085 0.00000 0.00502 0.00502 2.65859 R15 2.05910 0.00053 0.00000 0.00178 0.00178 2.06088 R16 2.05910 0.00053 0.00000 0.00178 0.00178 2.06088 A1 1.97115 -0.00009 0.00000 -0.00637 -0.00646 1.96468 A2 1.77975 0.00009 0.00000 0.00637 0.00637 1.78612 A3 2.06964 0.00001 0.00000 -0.00449 -0.00457 2.06507 A4 1.69509 0.00004 0.00000 0.00901 0.00902 1.70411 A5 2.06358 -0.00007 0.00000 -0.00405 -0.00418 2.05940 A6 1.79832 0.00009 0.00000 0.00868 0.00870 1.80702 A7 1.97122 -0.00009 0.00000 -0.00634 -0.00644 1.96478 A8 1.77909 0.00009 0.00000 0.00652 0.00652 1.78561 A9 2.06978 0.00001 0.00000 -0.00450 -0.00458 2.06520 A10 1.69449 0.00005 0.00000 0.00909 0.00910 1.70360 A11 2.06417 -0.00007 0.00000 -0.00407 -0.00420 2.05997 A12 1.79826 0.00009 0.00000 0.00850 0.00852 1.80678 A13 1.77909 0.00009 0.00000 0.00652 0.00652 1.78561 A14 1.69449 0.00005 0.00000 0.00909 0.00910 1.70360 A15 1.79826 0.00009 0.00000 0.00850 0.00852 1.80678 A16 1.97122 -0.00009 0.00000 -0.00634 -0.00644 1.96478 A17 2.06978 0.00001 0.00000 -0.00450 -0.00458 2.06520 A18 2.06417 -0.00007 0.00000 -0.00407 -0.00420 2.05997 A19 1.77975 0.00009 0.00000 0.00637 0.00637 1.78612 A20 1.69509 0.00004 0.00000 0.00901 0.00902 1.70411 A21 1.79832 0.00009 0.00000 0.00868 0.00870 1.80702 A22 1.97115 -0.00009 0.00000 -0.00637 -0.00646 1.96468 A23 2.06964 0.00001 0.00000 -0.00449 -0.00457 2.06507 A24 2.06358 -0.00007 0.00000 -0.00405 -0.00418 2.05940 A25 2.09841 0.00003 0.00000 -0.00394 -0.00408 2.09433 A26 2.05601 -0.00006 0.00000 -0.00235 -0.00242 2.05359 A27 2.05629 -0.00006 0.00000 -0.00236 -0.00243 2.05386 A28 2.09841 0.00003 0.00000 -0.00394 -0.00408 2.09433 A29 2.05629 -0.00006 0.00000 -0.00236 -0.00243 2.05386 A30 2.05601 -0.00006 0.00000 -0.00235 -0.00242 2.05359 D1 -1.02733 0.00006 0.00000 -0.00090 -0.00089 -1.02822 D2 0.98549 0.00001 0.00000 -0.00334 -0.00335 0.98214 D3 3.10155 -0.00003 0.00000 -0.00211 -0.00211 3.09944 D4 0.98574 0.00001 0.00000 -0.00342 -0.00343 0.98232 D5 2.99856 -0.00005 0.00000 -0.00586 -0.00589 2.99267 D6 -1.16857 -0.00008 0.00000 -0.00463 -0.00465 -1.17321 D7 3.10140 -0.00003 0.00000 -0.00213 -0.00213 3.09926 D8 -1.16897 -0.00008 0.00000 -0.00458 -0.00460 -1.17357 D9 0.94709 -0.00012 0.00000 -0.00334 -0.00335 0.94373 D10 -3.10451 0.00002 0.00000 0.00353 0.00354 -3.10097 D11 -0.37126 -0.00024 0.00000 -0.02021 -0.02018 -0.39143 D12 0.68671 0.00027 0.00000 0.02978 0.02973 0.71644 D13 -2.86322 0.00001 0.00000 0.00604 0.00601 -2.85721 D14 -1.15620 0.00019 0.00000 0.01515 0.01514 -1.14106 D15 1.57706 -0.00007 0.00000 -0.00859 -0.00858 1.56848 D16 1.02733 -0.00006 0.00000 0.00090 0.00089 1.02822 D17 -0.98574 -0.00001 0.00000 0.00342 0.00343 -0.98232 D18 -3.10140 0.00003 0.00000 0.00213 0.00213 -3.09926 D19 -0.98549 -0.00001 0.00000 0.00334 0.00335 -0.98214 D20 -2.99856 0.00005 0.00000 0.00586 0.00589 -2.99267 D21 1.16897 0.00008 0.00000 0.00458 0.00460 1.17357 D22 -3.10155 0.00003 0.00000 0.00211 0.00211 -3.09944 D23 1.16857 0.00008 0.00000 0.00463 0.00465 1.17321 D24 -0.94709 0.00012 0.00000 0.00334 0.00335 -0.94373 D25 3.10369 -0.00001 0.00000 -0.00356 -0.00357 3.10011 D26 0.37037 0.00024 0.00000 0.02018 0.02014 0.39051 D27 -0.68622 -0.00027 0.00000 -0.02986 -0.02981 -0.71603 D28 2.86365 -0.00002 0.00000 -0.00613 -0.00610 2.85755 D29 1.15617 -0.00019 0.00000 -0.01524 -0.01523 1.14094 D30 -1.57716 0.00007 0.00000 0.00849 0.00849 -1.56867 D31 -1.15617 0.00019 0.00000 0.01524 0.01523 -1.14094 D32 1.57716 -0.00007 0.00000 -0.00849 -0.00849 1.56867 D33 -3.10369 0.00001 0.00000 0.00356 0.00357 -3.10011 D34 -0.37037 -0.00024 0.00000 -0.02018 -0.02014 -0.39051 D35 0.68622 0.00027 0.00000 0.02986 0.02981 0.71603 D36 -2.86365 0.00002 0.00000 0.00613 0.00610 -2.85755 D37 1.15620 -0.00019 0.00000 -0.01515 -0.01514 1.14106 D38 -1.57706 0.00007 0.00000 0.00859 0.00858 -1.56848 D39 3.10451 -0.00002 0.00000 -0.00353 -0.00354 3.10097 D40 0.37126 0.00024 0.00000 0.02021 0.02018 0.39143 D41 -0.68671 -0.00027 0.00000 -0.02978 -0.02973 -0.71644 D42 2.86322 -0.00001 0.00000 -0.00604 -0.00601 2.85721 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.021968 0.001800 NO RMS Displacement 0.005719 0.001200 NO Predicted change in Energy=-6.655904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191094 -0.978272 -0.287036 2 1 0 -2.107686 -1.378712 0.145694 3 1 0 -1.275065 -0.807245 -1.358787 4 6 0 1.244591 -0.910255 -0.285015 5 1 0 2.181446 -1.258222 0.149694 6 1 0 1.321070 -0.734186 -1.356474 7 6 0 -1.244591 0.910255 0.285015 8 1 0 -2.181446 1.258222 -0.149694 9 1 0 -1.321070 0.734186 1.356474 10 6 0 1.191094 0.978272 0.287036 11 1 0 2.107686 1.378712 -0.145694 12 1 0 1.275065 0.807245 1.358787 13 6 0 -0.040210 1.439210 -0.213657 14 1 0 -0.051430 1.864680 -1.217745 15 6 0 0.040210 -1.439210 0.213657 16 1 0 0.051430 -1.864680 1.217745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089839 0.000000 3 H 1.088554 1.811987 0.000000 4 C 2.436636 3.412144 2.740851 0.000000 5 H 3.412203 4.290826 3.798205 1.089839 0.000000 6 H 2.741212 3.798459 2.597164 1.088519 1.812016 7 C 1.973990 2.450247 2.377565 3.136115 4.056887 8 H 2.449810 2.654452 2.559216 4.056887 5.045488 9 H 2.377085 2.559119 3.122621 3.461399 4.206379 10 C 3.135673 4.056760 3.461032 1.973990 2.449810 11 H 4.056760 5.045559 4.206306 2.450247 2.654452 12 H 3.461032 4.206306 4.061397 2.377565 2.559216 13 C 2.678458 3.513442 2.807623 2.678767 3.513392 14 H 3.201161 4.075138 2.942169 3.201550 4.075309 15 C 1.406865 2.149823 2.145206 1.406770 2.149823 16 H 2.143351 2.459114 3.084846 2.143093 2.458758 6 7 8 9 10 6 H 0.000000 7 C 3.461399 0.000000 8 H 4.206379 1.089839 0.000000 9 H 4.061662 1.088519 1.812016 0.000000 10 C 2.377085 2.436636 3.412203 2.741212 0.000000 11 H 2.559119 3.412144 4.290826 3.798459 1.089839 12 H 3.122621 2.740851 3.798205 2.597164 1.088554 13 C 2.807626 1.406770 2.149823 2.145453 1.406865 14 H 2.942296 2.143093 2.458758 3.084899 2.143351 15 C 2.145453 2.678767 3.513392 2.807626 2.678458 16 H 3.084899 3.201550 4.075309 2.942296 3.201161 11 12 13 14 15 11 H 0.000000 12 H 1.811987 0.000000 13 C 2.149823 2.145206 0.000000 14 H 2.459114 3.084846 1.090570 0.000000 15 C 3.513442 2.807623 2.911077 3.601805 0.000000 16 H 4.075138 2.942169 3.601805 4.455370 1.090570 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191094 -0.978272 -0.287036 2 1 0 -2.107686 -1.378712 0.145694 3 1 0 -1.275065 -0.807245 -1.358787 4 6 0 1.244591 -0.910255 -0.285015 5 1 0 2.181446 -1.258222 0.149694 6 1 0 1.321070 -0.734186 -1.356474 7 6 0 -1.244591 0.910255 0.285015 8 1 0 -2.181446 1.258222 -0.149694 9 1 0 -1.321070 0.734186 1.356474 10 6 0 1.191094 0.978272 0.287036 11 1 0 2.107686 1.378712 -0.145694 12 1 0 1.275065 0.807245 1.358787 13 6 0 -0.040210 1.439210 -0.213657 14 1 0 -0.051430 1.864680 -1.217745 15 6 0 0.040210 -1.439210 0.213657 16 1 0 0.051430 -1.864680 1.217745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155886 4.0580626 2.4554718 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5149403404 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 -0.000008 -0.000005 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556960733 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000164143 0.000196290 0.000034222 2 1 0.000011438 0.000024069 -0.000012679 3 1 -0.000036624 -0.000026606 0.000029750 4 6 0.000162718 0.000208326 0.000032283 5 1 -0.000028857 -0.000008645 -0.000030503 6 1 0.000018090 -0.000046825 0.000016905 7 6 -0.000162718 -0.000208326 -0.000032283 8 1 0.000028857 0.000008645 0.000030503 9 1 -0.000018090 0.000046825 -0.000016905 10 6 0.000164143 -0.000196290 -0.000034222 11 1 -0.000011438 -0.000024069 0.000012679 12 1 0.000036624 0.000026606 -0.000029750 13 6 0.000013448 0.000198235 -0.000047949 14 1 0.000010430 -0.000066205 0.000021272 15 6 -0.000013448 -0.000198235 0.000047949 16 1 -0.000010430 0.000066205 -0.000021272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208326 RMS 0.000089613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180030 RMS 0.000044494 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 --- -0.03861 0.00495 0.00767 0.01001 0.01198 Eigenvalues --- 0.01537 0.02521 0.02620 0.03855 0.03976 Eigenvalues --- 0.04152 0.04308 0.05333 0.05418 0.05432 Eigenvalues --- 0.05600 0.05683 0.05844 0.06169 0.06828 Eigenvalues --- 0.06976 0.07284 0.08319 0.10875 0.11893 Eigenvalues --- 0.13739 0.14604 0.15268 0.37521 0.37939 Eigenvalues --- 0.37975 0.38172 0.38194 0.38296 0.38313 Eigenvalues --- 0.38528 0.38605 0.38677 0.38943 0.45579 Eigenvalues --- 0.49288 0.51419 Eigenvectors required to have negative eigenvalues: R7 R3 D33 D25 D10 1 0.56651 -0.56651 -0.11095 -0.11095 -0.11029 D39 D40 D11 D26 D34 1 -0.11029 -0.10747 -0.10747 -0.10708 -0.10708 RFO step: Lambda0=0.000000000D+00 Lambda=-4.54899067D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144628 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 ClnCor: largest displacement from symmetrization is 1.43D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 -0.00003 0.00000 0.00008 0.00008 2.05957 R2 2.05707 -0.00002 0.00000 0.00011 0.00011 2.05718 R3 3.73030 -0.00011 0.00000 -0.01044 -0.01044 3.71986 R4 2.65859 0.00017 0.00000 0.00108 0.00108 2.65967 R5 2.05950 -0.00003 0.00000 0.00007 0.00007 2.05957 R6 2.05700 -0.00002 0.00000 0.00012 0.00012 2.05713 R7 3.73030 -0.00011 0.00000 -0.01044 -0.01044 3.71986 R8 2.65841 0.00018 0.00000 0.00113 0.00113 2.65954 R9 2.05950 -0.00003 0.00000 0.00007 0.00007 2.05957 R10 2.05700 -0.00002 0.00000 0.00012 0.00012 2.05713 R11 2.65841 0.00018 0.00000 0.00113 0.00113 2.65954 R12 2.05950 -0.00003 0.00000 0.00008 0.00008 2.05957 R13 2.05707 -0.00002 0.00000 0.00011 0.00011 2.05718 R14 2.65859 0.00017 0.00000 0.00108 0.00108 2.65967 R15 2.06088 -0.00005 0.00000 -0.00010 -0.00010 2.06078 R16 2.06088 -0.00005 0.00000 -0.00010 -0.00010 2.06078 A1 1.96468 -0.00002 0.00000 -0.00129 -0.00129 1.96339 A2 1.78612 0.00000 0.00000 0.00101 0.00101 1.78713 A3 2.06507 0.00002 0.00000 -0.00101 -0.00102 2.06405 A4 1.70411 0.00002 0.00000 0.00197 0.00197 1.70608 A5 2.05940 -0.00001 0.00000 -0.00063 -0.00063 2.05876 A6 1.80702 0.00000 0.00000 0.00158 0.00158 1.80860 A7 1.96478 -0.00002 0.00000 -0.00130 -0.00130 1.96348 A8 1.78561 0.00000 0.00000 0.00116 0.00116 1.78677 A9 2.06520 0.00002 0.00000 -0.00103 -0.00104 2.06417 A10 1.70360 0.00002 0.00000 0.00208 0.00208 1.70567 A11 2.05997 -0.00001 0.00000 -0.00071 -0.00072 2.05925 A12 1.80678 -0.00001 0.00000 0.00153 0.00153 1.80831 A13 1.78561 0.00000 0.00000 0.00116 0.00116 1.78677 A14 1.70360 0.00002 0.00000 0.00208 0.00208 1.70567 A15 1.80678 -0.00001 0.00000 0.00153 0.00153 1.80831 A16 1.96478 -0.00002 0.00000 -0.00130 -0.00130 1.96348 A17 2.06520 0.00002 0.00000 -0.00103 -0.00104 2.06417 A18 2.05997 -0.00001 0.00000 -0.00071 -0.00072 2.05925 A19 1.78612 0.00000 0.00000 0.00101 0.00101 1.78713 A20 1.70411 0.00002 0.00000 0.00197 0.00197 1.70608 A21 1.80702 0.00000 0.00000 0.00158 0.00158 1.80860 A22 1.96468 -0.00002 0.00000 -0.00129 -0.00129 1.96339 A23 2.06507 0.00002 0.00000 -0.00101 -0.00102 2.06405 A24 2.05940 -0.00001 0.00000 -0.00063 -0.00063 2.05876 A25 2.09433 0.00003 0.00000 -0.00069 -0.00070 2.09364 A26 2.05359 -0.00002 0.00000 -0.00048 -0.00049 2.05311 A27 2.05386 -0.00002 0.00000 -0.00051 -0.00051 2.05335 A28 2.09433 0.00003 0.00000 -0.00069 -0.00070 2.09364 A29 2.05386 -0.00002 0.00000 -0.00051 -0.00051 2.05335 A30 2.05359 -0.00002 0.00000 -0.00048 -0.00049 2.05311 D1 -1.02822 0.00001 0.00000 -0.00071 -0.00071 -1.02892 D2 0.98214 0.00000 0.00000 -0.00116 -0.00116 0.98098 D3 3.09944 -0.00001 0.00000 -0.00071 -0.00071 3.09873 D4 0.98232 -0.00001 0.00000 -0.00121 -0.00121 0.98111 D5 2.99267 -0.00002 0.00000 -0.00166 -0.00166 2.99101 D6 -1.17321 -0.00002 0.00000 -0.00121 -0.00121 -1.17442 D7 3.09926 -0.00001 0.00000 -0.00069 -0.00069 3.09858 D8 -1.17357 -0.00002 0.00000 -0.00114 -0.00114 -1.17471 D9 0.94373 -0.00003 0.00000 -0.00069 -0.00069 0.94305 D10 -3.10097 0.00000 0.00000 0.00092 0.00092 -3.10005 D11 -0.39143 -0.00002 0.00000 -0.00343 -0.00343 -0.39486 D12 0.71644 0.00002 0.00000 0.00586 0.00586 0.72230 D13 -2.85721 0.00000 0.00000 0.00151 0.00151 -2.85569 D14 -1.14106 0.00000 0.00000 0.00276 0.00276 -1.13830 D15 1.56848 -0.00002 0.00000 -0.00159 -0.00159 1.56689 D16 1.02822 -0.00001 0.00000 0.00071 0.00071 1.02892 D17 -0.98232 0.00001 0.00000 0.00121 0.00121 -0.98111 D18 -3.09926 0.00001 0.00000 0.00069 0.00069 -3.09858 D19 -0.98214 0.00000 0.00000 0.00116 0.00116 -0.98098 D20 -2.99267 0.00002 0.00000 0.00166 0.00166 -2.99101 D21 1.17357 0.00002 0.00000 0.00114 0.00114 1.17471 D22 -3.09944 0.00001 0.00000 0.00071 0.00071 -3.09873 D23 1.17321 0.00002 0.00000 0.00121 0.00121 1.17442 D24 -0.94373 0.00003 0.00000 0.00069 0.00069 -0.94305 D25 3.10011 0.00000 0.00000 -0.00081 -0.00081 3.09930 D26 0.39051 0.00002 0.00000 0.00354 0.00354 0.39405 D27 -0.71603 -0.00002 0.00000 -0.00595 -0.00595 -0.72198 D28 2.85755 0.00000 0.00000 -0.00160 -0.00160 2.85595 D29 1.14094 -0.00001 0.00000 -0.00279 -0.00279 1.13815 D30 -1.56867 0.00002 0.00000 0.00157 0.00157 -1.56710 D31 -1.14094 0.00001 0.00000 0.00279 0.00279 -1.13815 D32 1.56867 -0.00002 0.00000 -0.00157 -0.00157 1.56710 D33 -3.10011 0.00000 0.00000 0.00081 0.00081 -3.09930 D34 -0.39051 -0.00002 0.00000 -0.00354 -0.00354 -0.39405 D35 0.71603 0.00002 0.00000 0.00595 0.00595 0.72198 D36 -2.85755 0.00000 0.00000 0.00160 0.00160 -2.85595 D37 1.14106 0.00000 0.00000 -0.00276 -0.00276 1.13830 D38 -1.56848 0.00002 0.00000 0.00159 0.00159 -1.56689 D39 3.10097 0.00000 0.00000 -0.00092 -0.00092 3.10005 D40 0.39143 0.00002 0.00000 0.00343 0.00343 0.39486 D41 -0.71644 -0.00002 0.00000 -0.00586 -0.00586 -0.72230 D42 2.85721 0.00000 0.00000 -0.00151 -0.00151 2.85569 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005129 0.001800 NO RMS Displacement 0.001446 0.001200 NO Predicted change in Energy=-2.274454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191395 -0.975594 -0.286418 2 1 0 -2.107589 -1.377240 0.146140 3 1 0 -1.276208 -0.806525 -1.358473 4 6 0 1.244812 -0.907540 -0.284380 5 1 0 2.181324 -1.256814 0.150116 6 1 0 1.322201 -0.733486 -1.356169 7 6 0 -1.244812 0.907540 0.284380 8 1 0 -2.181324 1.256814 -0.150116 9 1 0 -1.322201 0.733486 1.356169 10 6 0 1.191395 0.975594 0.286418 11 1 0 2.107589 1.377240 -0.146140 12 1 0 1.276208 0.806525 1.358473 13 6 0 -0.040220 1.438663 -0.213159 14 1 0 -0.051400 1.863530 -1.217444 15 6 0 0.040220 -1.438663 0.213159 16 1 0 0.051400 -1.863530 1.217444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089879 0.000000 3 H 1.088614 1.811290 0.000000 4 C 2.437159 3.412413 2.742156 0.000000 5 H 3.412459 4.290605 3.799095 1.089877 0.000000 6 H 2.742472 3.799317 2.599436 1.088584 1.811314 7 C 1.968466 2.446163 2.374441 3.133088 4.054733 8 H 2.445850 2.651687 2.556702 4.054733 5.043922 9 H 2.374059 2.556593 3.121383 3.460337 4.206013 10 C 3.132565 4.054479 3.459866 1.968466 2.445850 11 H 4.054479 5.043839 4.205788 2.446163 2.651687 12 H 3.459866 4.205788 4.061840 2.374441 2.556702 13 C 2.675670 3.511754 2.807183 2.676013 3.511811 14 H 3.197972 4.073066 2.940958 3.198375 4.073305 15 C 1.407439 2.149732 2.145368 1.407366 2.149737 16 H 2.143494 2.458740 3.084664 2.143275 2.458429 6 7 8 9 10 6 H 0.000000 7 C 3.460337 0.000000 8 H 4.206013 1.089877 0.000000 9 H 4.062223 1.088584 1.811314 0.000000 10 C 2.374059 2.437159 3.412459 2.742472 0.000000 11 H 2.556593 3.412413 4.290605 3.799317 1.089879 12 H 3.121383 2.742156 3.799095 2.599436 1.088614 13 C 2.807293 1.407366 2.149737 2.145587 1.407439 14 H 2.941176 2.143275 2.458429 3.084708 2.143494 15 C 2.145587 2.676013 3.511811 2.807293 2.675670 16 H 3.084708 3.198375 4.073305 2.941176 3.197972 11 12 13 14 15 11 H 0.000000 12 H 1.811290 0.000000 13 C 2.149732 2.145368 0.000000 14 H 2.458740 3.084664 1.090517 0.000000 15 C 3.511754 2.807183 2.909848 3.599930 0.000000 16 H 4.073066 2.940958 3.599930 4.453114 1.090517 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191395 -0.975594 -0.286418 2 1 0 -2.107589 -1.377240 0.146140 3 1 0 -1.276208 -0.806525 -1.358473 4 6 0 1.244812 -0.907540 -0.284380 5 1 0 2.181324 -1.256814 0.150116 6 1 0 1.322201 -0.733486 -1.356169 7 6 0 -1.244812 0.907540 0.284380 8 1 0 -2.181324 1.256814 -0.150116 9 1 0 -1.322201 0.733486 1.356169 10 6 0 1.191395 0.975594 0.286418 11 1 0 2.107589 1.377240 -0.146140 12 1 0 1.276208 0.806525 1.358473 13 6 0 -0.040220 1.438663 -0.213159 14 1 0 -0.051400 1.863530 -1.217444 15 6 0 0.040220 -1.438663 0.213159 16 1 0 0.051400 -1.863530 1.217444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148702 4.0690721 2.4587403 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6111818467 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000000 -0.000005 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.556963002 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 -0.000032496 0.000007217 -0.000008499 2 1 -0.000001127 0.000015012 0.000012575 3 1 -0.000007891 -0.000002753 0.000014935 4 6 0.000022477 -0.000004362 -0.000015517 5 1 -0.000013217 -0.000009671 -0.000000278 6 1 -0.000008466 -0.000017333 0.000006546 7 6 -0.000022477 0.000004362 0.000015517 8 1 0.000013217 0.000009671 0.000000278 9 1 0.000008466 0.000017333 -0.000006546 10 6 0.000032496 -0.000007217 0.000008499 11 1 0.000001127 -0.000015012 -0.000012575 12 1 0.000007891 0.000002753 -0.000014935 13 6 0.000009359 0.000017948 -0.000040961 14 1 0.000007539 -0.000009883 0.000000437 15 6 -0.000009359 -0.000017948 0.000040961 16 1 -0.000007539 0.000009883 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040961 RMS 0.000015205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025645 RMS 0.000005890 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 --- -0.03861 0.00495 0.00777 0.01005 0.01198 Eigenvalues --- 0.01537 0.02520 0.02620 0.03855 0.03976 Eigenvalues --- 0.04152 0.04307 0.05333 0.05417 0.05430 Eigenvalues --- 0.05599 0.05682 0.05844 0.06165 0.06828 Eigenvalues --- 0.06976 0.07283 0.08309 0.10872 0.11888 Eigenvalues --- 0.13736 0.14602 0.15265 0.37520 0.37939 Eigenvalues --- 0.37960 0.38172 0.38194 0.38295 0.38313 Eigenvalues --- 0.38519 0.38605 0.38677 0.38943 0.45578 Eigenvalues --- 0.49288 0.51433 Eigenvectors required to have negative eigenvalues: R3 R7 D25 D33 D39 1 -0.56658 0.56658 -0.11082 -0.11082 -0.11016 D10 D11 D40 D34 D26 1 -0.11016 -0.10731 -0.10731 -0.10692 -0.10692 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.76D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R2 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R3 3.71986 0.00001 0.00000 0.00012 0.00012 3.71998 R4 2.65967 0.00002 0.00000 0.00004 0.00004 2.65971 R5 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R6 2.05713 -0.00001 0.00000 -0.00002 -0.00002 2.05711 R7 3.71986 0.00001 0.00000 0.00012 0.00012 3.71998 R8 2.65954 0.00003 0.00000 0.00005 0.00005 2.65958 R9 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R10 2.05713 -0.00001 0.00000 -0.00002 -0.00002 2.05711 R11 2.65954 0.00003 0.00000 0.00005 0.00005 2.65958 R12 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R13 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R14 2.65967 0.00002 0.00000 0.00004 0.00004 2.65971 R15 2.06078 -0.00001 0.00000 -0.00003 -0.00003 2.06074 R16 2.06078 -0.00001 0.00000 -0.00003 -0.00003 2.06074 A1 1.96339 0.00000 0.00000 0.00002 0.00002 1.96342 A2 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A3 2.06405 0.00000 0.00000 -0.00002 -0.00002 2.06404 A4 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A5 2.05876 0.00000 0.00000 0.00001 0.00001 2.05877 A6 1.80860 0.00000 0.00000 -0.00002 -0.00002 1.80859 A7 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 A8 1.78677 0.00000 0.00000 0.00000 0.00000 1.78676 A9 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06415 A10 1.70567 0.00000 0.00000 0.00000 0.00000 1.70567 A11 2.05925 0.00000 0.00000 0.00001 0.00001 2.05925 A12 1.80831 0.00000 0.00000 -0.00002 -0.00002 1.80830 A13 1.78677 0.00000 0.00000 0.00000 0.00000 1.78676 A14 1.70567 0.00000 0.00000 0.00000 0.00000 1.70567 A15 1.80831 0.00000 0.00000 -0.00002 -0.00002 1.80830 A16 1.96348 0.00000 0.00000 0.00002 0.00002 1.96350 A17 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06415 A18 2.05925 0.00000 0.00000 0.00001 0.00001 2.05925 A19 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A20 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A21 1.80860 0.00000 0.00000 -0.00002 -0.00002 1.80859 A22 1.96339 0.00000 0.00000 0.00002 0.00002 1.96342 A23 2.06405 0.00000 0.00000 -0.00002 -0.00002 2.06404 A24 2.05876 0.00000 0.00000 0.00001 0.00001 2.05877 A25 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A26 2.05311 0.00000 0.00000 0.00001 0.00001 2.05312 A27 2.05335 0.00000 0.00000 0.00001 0.00001 2.05336 A28 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A29 2.05335 0.00000 0.00000 0.00001 0.00001 2.05336 A30 2.05311 0.00000 0.00000 0.00001 0.00001 2.05312 D1 -1.02892 0.00000 0.00000 -0.00003 -0.00003 -1.02896 D2 0.98098 0.00000 0.00000 -0.00001 -0.00001 0.98097 D3 3.09873 0.00000 0.00000 -0.00001 -0.00001 3.09872 D4 0.98111 0.00000 0.00000 -0.00001 -0.00001 0.98110 D5 2.99101 0.00000 0.00000 0.00001 0.00001 2.99102 D6 -1.17442 0.00000 0.00000 0.00001 0.00001 -1.17441 D7 3.09858 0.00000 0.00000 -0.00001 -0.00001 3.09857 D8 -1.17471 0.00000 0.00000 0.00002 0.00002 -1.17469 D9 0.94305 0.00000 0.00000 0.00002 0.00002 0.94306 D10 -3.10005 0.00000 0.00000 -0.00001 -0.00001 -3.10005 D11 -0.39486 0.00000 0.00000 0.00006 0.00006 -0.39480 D12 0.72230 0.00000 0.00000 -0.00004 -0.00004 0.72226 D13 -2.85569 0.00000 0.00000 0.00003 0.00003 -2.85567 D14 -1.13830 0.00000 0.00000 -0.00003 -0.00003 -1.13834 D15 1.56689 0.00000 0.00000 0.00003 0.00003 1.56692 D16 1.02892 0.00000 0.00000 0.00003 0.00003 1.02896 D17 -0.98111 0.00000 0.00000 0.00001 0.00001 -0.98110 D18 -3.09858 0.00000 0.00000 0.00001 0.00001 -3.09857 D19 -0.98098 0.00000 0.00000 0.00001 0.00001 -0.98097 D20 -2.99101 0.00000 0.00000 -0.00001 -0.00001 -2.99102 D21 1.17471 0.00000 0.00000 -0.00002 -0.00002 1.17469 D22 -3.09873 0.00000 0.00000 0.00001 0.00001 -3.09872 D23 1.17442 0.00000 0.00000 -0.00001 -0.00001 1.17441 D24 -0.94305 0.00000 0.00000 -0.00002 -0.00002 -0.94306 D25 3.09930 0.00000 0.00000 0.00001 0.00001 3.09931 D26 0.39405 0.00000 0.00000 -0.00005 -0.00005 0.39400 D27 -0.72198 0.00000 0.00000 0.00005 0.00005 -0.72194 D28 2.85595 0.00000 0.00000 -0.00002 -0.00002 2.85593 D29 1.13815 0.00000 0.00000 0.00003 0.00003 1.13819 D30 -1.56710 0.00000 0.00000 -0.00003 -0.00003 -1.56713 D31 -1.13815 0.00000 0.00000 -0.00003 -0.00003 -1.13819 D32 1.56710 0.00000 0.00000 0.00003 0.00003 1.56713 D33 -3.09930 0.00000 0.00000 -0.00001 -0.00001 -3.09931 D34 -0.39405 0.00000 0.00000 0.00005 0.00005 -0.39400 D35 0.72198 0.00000 0.00000 -0.00005 -0.00005 0.72194 D36 -2.85595 0.00000 0.00000 0.00002 0.00002 -2.85593 D37 1.13830 0.00000 0.00000 0.00003 0.00003 1.13834 D38 -1.56689 0.00000 0.00000 -0.00003 -0.00003 -1.56692 D39 3.10005 0.00000 0.00000 0.00001 0.00001 3.10005 D40 0.39486 0.00000 0.00000 -0.00006 -0.00006 0.39480 D41 -0.72230 0.00000 0.00000 0.00004 0.00004 -0.72226 D42 2.85569 0.00000 0.00000 -0.00003 -0.00003 2.85567 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.914372D-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(1,7) 1.9685 -DE/DX = 0.0 ! ! R4 R(1,15) 1.4074 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,10) 1.9685 -DE/DX = 0.0 ! ! R8 R(4,15) 1.4074 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0886 -DE/DX = 0.0 ! ! R11 R(7,13) 1.4074 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(10,13) 1.4074 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.395 -DE/DX = 0.0 ! ! A3 A(2,1,15) 118.2614 -DE/DX = 0.0 ! ! A4 A(3,1,7) 97.7512 -DE/DX = 0.0 ! ! A5 A(3,1,15) 117.9583 -DE/DX = 0.0 ! ! A6 A(7,1,15) 103.6254 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.499 -DE/DX = 0.0 ! ! A8 A(5,4,10) 102.3742 -DE/DX = 0.0 ! ! A9 A(5,4,15) 118.268 -DE/DX = 0.0 ! ! A10 A(6,4,10) 97.7278 -DE/DX = 0.0 ! ! A11 A(6,4,15) 117.9863 -DE/DX = 0.0 ! ! A12 A(10,4,15) 103.6087 -DE/DX = 0.0 ! ! A13 A(1,7,8) 102.3742 -DE/DX = 0.0 ! ! A14 A(1,7,9) 97.7278 -DE/DX = 0.0 ! ! A15 A(1,7,13) 103.6087 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.499 -DE/DX = 0.0 ! ! A17 A(8,7,13) 118.268 -DE/DX = 0.0 ! ! A18 A(9,7,13) 117.9863 -DE/DX = 0.0 ! ! A19 A(4,10,11) 102.395 -DE/DX = 0.0 ! ! A20 A(4,10,12) 97.7512 -DE/DX = 0.0 ! ! A21 A(4,10,13) 103.6254 -DE/DX = 0.0 ! ! A22 A(11,10,12) 112.4942 -DE/DX = 0.0 ! ! A23 A(11,10,13) 118.2614 -DE/DX = 0.0 ! ! A24 A(12,10,13) 117.9583 -DE/DX = 0.0 ! ! A25 A(7,13,10) 119.9566 -DE/DX = 0.0 ! ! A26 A(7,13,14) 117.6343 -DE/DX = 0.0 ! ! A27 A(10,13,14) 117.6483 -DE/DX = 0.0 ! ! A28 A(1,15,4) 119.9566 -DE/DX = 0.0 ! ! A29 A(1,15,16) 117.6483 -DE/DX = 0.0 ! ! A30 A(4,15,16) 117.6343 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -58.953 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 56.2059 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) 177.5442 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 56.2133 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 171.3723 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -67.2894 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) 177.5354 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -67.3057 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 54.0326 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -177.6196 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -22.6236 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 41.3849 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -163.6191 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -65.22 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 89.7759 -DE/DX = 0.0 ! ! D16 D(5,4,10,11) 58.953 -DE/DX = 0.0 ! ! D17 D(5,4,10,12) -56.2133 -DE/DX = 0.0 ! ! D18 D(5,4,10,13) -177.5354 -DE/DX = 0.0 ! ! D19 D(6,4,10,11) -56.2059 -DE/DX = 0.0 ! ! D20 D(6,4,10,12) -171.3723 -DE/DX = 0.0 ! ! D21 D(6,4,10,13) 67.3057 -DE/DX = 0.0 ! ! D22 D(15,4,10,11) -177.5442 -DE/DX = 0.0 ! ! D23 D(15,4,10,12) 67.2894 -DE/DX = 0.0 ! ! D24 D(15,4,10,13) -54.0326 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 177.5768 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) 22.5775 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -41.3666 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) 163.6341 -DE/DX = 0.0 ! ! D29 D(10,4,15,1) 65.2112 -DE/DX = 0.0 ! ! D30 D(10,4,15,16) -89.7881 -DE/DX = 0.0 ! ! D31 D(1,7,13,10) -65.2112 -DE/DX = 0.0 ! ! D32 D(1,7,13,14) 89.7881 -DE/DX = 0.0 ! ! D33 D(8,7,13,10) -177.5768 -DE/DX = 0.0 ! ! D34 D(8,7,13,14) -22.5775 -DE/DX = 0.0 ! ! D35 D(9,7,13,10) 41.3666 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -163.6341 -DE/DX = 0.0 ! ! D37 D(4,10,13,7) 65.22 -DE/DX = 0.0 ! ! D38 D(4,10,13,14) -89.7759 -DE/DX = 0.0 ! ! D39 D(11,10,13,7) 177.6196 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 22.6236 -DE/DX = 0.0 ! ! D41 D(12,10,13,7) -41.3849 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 163.6191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191395 -0.975594 -0.286418 2 1 0 -2.107589 -1.377240 0.146140 3 1 0 -1.276208 -0.806525 -1.358473 4 6 0 1.244812 -0.907540 -0.284380 5 1 0 2.181324 -1.256814 0.150116 6 1 0 1.322201 -0.733486 -1.356169 7 6 0 -1.244812 0.907540 0.284380 8 1 0 -2.181324 1.256814 -0.150116 9 1 0 -1.322201 0.733486 1.356169 10 6 0 1.191395 0.975594 0.286418 11 1 0 2.107589 1.377240 -0.146140 12 1 0 1.276208 0.806525 1.358473 13 6 0 -0.040220 1.438663 -0.213159 14 1 0 -0.051400 1.863530 -1.217444 15 6 0 0.040220 -1.438663 0.213159 16 1 0 0.051400 -1.863530 1.217444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089879 0.000000 3 H 1.088614 1.811290 0.000000 4 C 2.437159 3.412413 2.742156 0.000000 5 H 3.412459 4.290605 3.799095 1.089877 0.000000 6 H 2.742472 3.799317 2.599436 1.088584 1.811314 7 C 1.968466 2.446163 2.374441 3.133088 4.054733 8 H 2.445850 2.651687 2.556702 4.054733 5.043922 9 H 2.374059 2.556593 3.121383 3.460337 4.206013 10 C 3.132565 4.054479 3.459866 1.968466 2.445850 11 H 4.054479 5.043839 4.205788 2.446163 2.651687 12 H 3.459866 4.205788 4.061840 2.374441 2.556702 13 C 2.675670 3.511754 2.807183 2.676013 3.511811 14 H 3.197972 4.073066 2.940958 3.198375 4.073305 15 C 1.407439 2.149732 2.145368 1.407366 2.149737 16 H 2.143494 2.458740 3.084664 2.143275 2.458429 6 7 8 9 10 6 H 0.000000 7 C 3.460337 0.000000 8 H 4.206013 1.089877 0.000000 9 H 4.062223 1.088584 1.811314 0.000000 10 C 2.374059 2.437159 3.412459 2.742472 0.000000 11 H 2.556593 3.412413 4.290605 3.799317 1.089879 12 H 3.121383 2.742156 3.799095 2.599436 1.088614 13 C 2.807293 1.407366 2.149737 2.145587 1.407439 14 H 2.941176 2.143275 2.458429 3.084708 2.143494 15 C 2.145587 2.676013 3.511811 2.807293 2.675670 16 H 3.084708 3.198375 4.073305 2.941176 3.197972 11 12 13 14 15 11 H 0.000000 12 H 1.811290 0.000000 13 C 2.149732 2.145368 0.000000 14 H 2.458740 3.084664 1.090517 0.000000 15 C 3.511754 2.807183 2.909848 3.599930 0.000000 16 H 4.073066 2.940958 3.599930 4.453114 1.090517 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191395 -0.975594 -0.286418 2 1 0 -2.107589 -1.377240 0.146140 3 1 0 -1.276208 -0.806525 -1.358473 4 6 0 1.244812 -0.907540 -0.284380 5 1 0 2.181324 -1.256814 0.150116 6 1 0 1.322201 -0.733486 -1.356169 7 6 0 -1.244812 0.907540 0.284380 8 1 0 -2.181324 1.256814 -0.150116 9 1 0 -1.322201 0.733486 1.356169 10 6 0 1.191395 0.975594 0.286418 11 1 0 2.107589 1.377240 -0.146140 12 1 0 1.276208 0.806525 1.358473 13 6 0 -0.040220 1.438663 -0.213159 14 1 0 -0.051400 1.863530 -1.217444 15 6 0 0.040220 -1.438663 0.213159 16 1 0 0.051400 -1.863530 1.217444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148702 4.0690721 2.4587403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18655 -10.18655 -10.18653 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74820 -0.69934 -0.62961 Alpha occ. eigenvalues -- -0.55614 -0.54154 -0.46974 -0.44896 -0.43219 Alpha occ. eigenvalues -- -0.40027 -0.37179 -0.36417 -0.35735 -0.34745 Alpha occ. eigenvalues -- -0.33450 -0.26399 -0.19357 Alpha virt. eigenvalues -- -0.01110 0.06330 0.10946 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15193 0.15428 0.18921 0.19153 Alpha virt. eigenvalues -- 0.19792 0.19917 0.22332 0.30426 0.31676 Alpha virt. eigenvalues -- 0.35241 0.35287 0.50254 0.51125 0.51634 Alpha virt. eigenvalues -- 0.52404 0.57503 0.57618 0.60943 0.62543 Alpha virt. eigenvalues -- 0.63441 0.64916 0.66888 0.74317 0.74738 Alpha virt. eigenvalues -- 0.79555 0.80645 0.81034 0.83907 0.85957 Alpha virt. eigenvalues -- 0.86131 0.87828 0.90598 0.93793 0.94174 Alpha virt. eigenvalues -- 0.94253 0.96058 0.97653 1.04828 1.16475 Alpha virt. eigenvalues -- 1.17974 1.22306 1.24443 1.37518 1.39598 Alpha virt. eigenvalues -- 1.40533 1.52927 1.56342 1.58504 1.71512 Alpha virt. eigenvalues -- 1.73403 1.74579 1.80019 1.80915 1.89199 Alpha virt. eigenvalues -- 1.95357 2.01550 2.04003 2.08488 2.08588 Alpha virt. eigenvalues -- 2.09152 2.24257 2.24533 2.26381 2.27477 Alpha virt. eigenvalues -- 2.28675 2.29601 2.30980 2.47313 2.51674 Alpha virt. eigenvalues -- 2.58623 2.59385 2.76195 2.79173 2.81344 Alpha virt. eigenvalues -- 2.84740 4.14476 4.25315 4.26651 4.42160 Alpha virt. eigenvalues -- 4.42260 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092190 0.359572 0.375386 -0.047591 0.005477 -0.008060 2 H 0.359572 0.577345 -0.041727 0.005477 -0.000204 -0.000121 3 H 0.375386 -0.041727 0.575608 -0.008059 -0.000121 0.004812 4 C -0.047591 0.005477 -0.008059 5.092065 0.359573 0.375390 5 H 0.005477 -0.000204 -0.000121 0.359573 0.577337 -0.041731 6 H -0.008060 -0.000121 0.004812 0.375390 -0.041731 0.575579 7 C 0.148629 -0.009374 -0.023355 -0.021648 0.000564 -0.000149 8 H -0.009372 -0.000785 -0.002085 0.000564 -0.000002 -0.000044 9 H -0.023373 -0.002085 0.002406 -0.000149 -0.000044 0.000066 10 C -0.021661 0.000564 -0.000150 0.148629 -0.009372 -0.023373 11 H 0.000564 -0.000002 -0.000044 -0.009374 -0.000785 -0.002085 12 H -0.000150 -0.000044 0.000066 -0.023355 -0.002085 0.002406 13 C -0.040041 0.002166 -0.007644 -0.039981 0.002166 -0.007646 14 H -0.001122 -0.000048 0.001523 -0.001119 -0.000048 0.001522 15 C 0.552938 -0.028092 -0.033110 0.552918 -0.028089 -0.033084 16 H -0.053272 -0.007262 0.005619 -0.053266 -0.007269 0.005619 7 8 9 10 11 12 1 C 0.148629 -0.009372 -0.023373 -0.021661 0.000564 -0.000150 2 H -0.009374 -0.000785 -0.002085 0.000564 -0.000002 -0.000044 3 H -0.023355 -0.002085 0.002406 -0.000150 -0.000044 0.000066 4 C -0.021648 0.000564 -0.000149 0.148629 -0.009374 -0.023355 5 H 0.000564 -0.000002 -0.000044 -0.009372 -0.000785 -0.002085 6 H -0.000149 -0.000044 0.000066 -0.023373 -0.002085 0.002406 7 C 5.092065 0.359573 0.375390 -0.047591 0.005477 -0.008059 8 H 0.359573 0.577337 -0.041731 0.005477 -0.000204 -0.000121 9 H 0.375390 -0.041731 0.575579 -0.008060 -0.000121 0.004812 10 C -0.047591 0.005477 -0.008060 5.092190 0.359572 0.375386 11 H 0.005477 -0.000204 -0.000121 0.359572 0.577345 -0.041727 12 H -0.008059 -0.000121 0.004812 0.375386 -0.041727 0.575608 13 C 0.552918 -0.028089 -0.033084 0.552938 -0.028092 -0.033110 14 H -0.053266 -0.007269 0.005619 -0.053272 -0.007262 0.005619 15 C -0.039981 0.002166 -0.007646 -0.040041 0.002166 -0.007644 16 H -0.001119 -0.000048 0.001522 -0.001122 -0.000048 0.001523 13 14 15 16 1 C -0.040041 -0.001122 0.552938 -0.053272 2 H 0.002166 -0.000048 -0.028092 -0.007262 3 H -0.007644 0.001523 -0.033110 0.005619 4 C -0.039981 -0.001119 0.552918 -0.053266 5 H 0.002166 -0.000048 -0.028089 -0.007269 6 H -0.007646 0.001522 -0.033084 0.005619 7 C 0.552918 -0.053266 -0.039981 -0.001119 8 H -0.028089 -0.007269 0.002166 -0.000048 9 H -0.033084 0.005619 -0.007646 0.001522 10 C 0.552938 -0.053272 -0.040041 -0.001122 11 H -0.028092 -0.007262 0.002166 -0.000048 12 H -0.033110 0.005619 -0.007644 0.001523 13 C 4.831080 0.377848 -0.055169 -0.000544 14 H 0.377848 0.616924 -0.000544 0.000027 15 C -0.055169 -0.000544 4.831080 0.377848 16 H -0.000544 0.000027 0.377848 0.616924 Mulliken charges: 1 1 C -0.330113 2 H 0.144620 3 H 0.150875 4 C -0.330072 5 H 0.144635 6 H 0.150899 7 C -0.330072 8 H 0.144635 9 H 0.150899 10 C -0.330113 11 H 0.144620 12 H 0.150875 13 C -0.045715 14 H 0.114870 15 C -0.045715 16 H 0.114870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034617 4 C -0.034538 7 C -0.034538 10 C -0.034617 13 C 0.069155 15 C 0.069155 Electronic spatial extent (au): = 571.1558 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= -35.5187 YY= -42.2722 ZZ= -36.4999 XY= 0.1909 XZ= 0.0530 YZ= -1.8635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5782 YY= -4.1753 ZZ= 1.5971 XY= 0.1909 XZ= 0.0530 YZ= -1.8635 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= -319.8152 YYYY= -384.3576 ZZZZ= -91.7728 XXXY= 0.4143 XXXZ= 0.3001 YYYX= 1.4606 YYYZ= -15.6403 ZZZX= 0.0543 ZZZY= -5.6594 XXYY= -111.1869 XXZZ= -70.8929 YYZZ= -73.7509 XXYZ= -4.6501 YYXZ= 0.1496 ZZXY= 0.0818 N-N= 2.306111818467D+02 E-N=-1.003357822963D+03 KE= 2.321956213699D+02 Symmetry AG KE= 1.145628618460D+02 Symmetry AU KE= 1.176327595239D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C6H10|YC8512|28-Jan -2016|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectiv ity||Title Card Required||0,1|C,-1.1913950922,-0.9755943578,-0.2864175 145|H,-2.1075887874,-1.3772402255,0.1461400593|H,-1.2762075241,-0.8065 245284,-1.358472822|C,1.2448124369,-0.9075403232,-0.284380184|H,2.1813 236442,-1.2568135858,0.15011589|H,1.3222012874,-0.7334859262,-1.356169 3684|C,-1.2448124369,0.9075403232,0.284380184|H,-2.1813236442,1.256813 5858,-0.15011589|H,-1.3222012874,0.7334859262,1.3561693684|C,1.1913950 922,0.9755943578,0.2864175145|H,2.1075887874,1.3772402255,-0.146140059 3|H,1.2762075241,0.8065245284,1.358472822|C,-0.0402197382,1.4386625264 ,-0.2131587969|H,-0.0513995269,1.8635297169,-1.2174444738|C,0.04021973 82,-1.4386625264,0.2131587969|H,0.0513995269,-1.8635297169,1.217444473 8||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.556963|RMSD=6.491e-009| RMSF=1.520e-005|Dipole=0.,0.,0.|Quadrupole=1.9168374,-3.1042253,1.1873 879,0.1419533,0.0394217,-1.3854626|PG=CI [X(C6H10)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 07:33:36 2016. 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=-5,116=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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair re.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1913950922,-0.9755943578,-0.2864175145 H,0,-2.1075887874,-1.3772402255,0.1461400593 H,0,-1.2762075241,-0.8065245284,-1.358472822 C,0,1.2448124369,-0.9075403232,-0.284380184 H,0,2.1813236442,-1.2568135858,0.15011589 H,0,1.3222012874,-0.7334859262,-1.3561693684 C,0,-1.2448124369,0.9075403232,0.284380184 H,0,-2.1813236442,1.2568135858,-0.15011589 H,0,-1.3222012874,0.7334859262,1.3561693684 C,0,1.1913950922,0.9755943578,0.2864175145 H,0,2.1075887874,1.3772402255,-0.1461400593 H,0,1.2762075241,0.8065245284,1.358472822 C,0,-0.0402197382,1.4386625264,-0.2131587969 H,0,-0.0513995269,1.8635297169,-1.2174444738 C,0,0.0402197382,-1.4386625264,0.2131587969 H,0,0.0513995269,-1.8635297169,1.2174444738 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(1,7) 1.9685 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.4074 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.9685 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.4074 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.4074 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.4074 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 102.395 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 118.2614 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 97.7512 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 117.9583 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 103.6254 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 112.499 calculate D2E/DX2 analytically ! ! A8 A(5,4,10) 102.3742 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 118.268 calculate D2E/DX2 analytically ! ! A10 A(6,4,10) 97.7278 calculate D2E/DX2 analytically ! ! A11 A(6,4,15) 117.9863 calculate D2E/DX2 analytically ! ! A12 A(10,4,15) 103.6087 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 102.3742 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 97.7278 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 103.6087 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.499 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 118.268 calculate D2E/DX2 analytically ! ! A18 A(9,7,13) 117.9863 calculate D2E/DX2 analytically ! ! A19 A(4,10,11) 102.395 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 97.7512 calculate D2E/DX2 analytically ! ! A21 A(4,10,13) 103.6254 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 112.4942 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 118.2614 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 117.9583 calculate D2E/DX2 analytically ! ! A25 A(7,13,10) 119.9566 calculate D2E/DX2 analytically ! ! A26 A(7,13,14) 117.6343 calculate D2E/DX2 analytically ! ! A27 A(10,13,14) 117.6483 calculate D2E/DX2 analytically ! ! A28 A(1,15,4) 119.9566 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 117.6483 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 117.6343 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -58.953 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 56.2059 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,13) 177.5442 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 56.2133 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,9) 171.3723 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,13) -67.2894 calculate D2E/DX2 analytically ! ! D7 D(15,1,7,8) 177.5354 calculate D2E/DX2 analytically ! ! D8 D(15,1,7,9) -67.3057 calculate D2E/DX2 analytically ! ! D9 D(15,1,7,13) 54.0326 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,4) -177.6196 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -22.6236 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,4) 41.3849 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,16) -163.6191 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,4) -65.22 calculate D2E/DX2 analytically ! ! D15 D(7,1,15,16) 89.7759 calculate D2E/DX2 analytically ! ! D16 D(5,4,10,11) 58.953 calculate D2E/DX2 analytically ! ! D17 D(5,4,10,12) -56.2133 calculate D2E/DX2 analytically ! ! D18 D(5,4,10,13) -177.5354 calculate D2E/DX2 analytically ! ! D19 D(6,4,10,11) -56.2059 calculate D2E/DX2 analytically ! ! D20 D(6,4,10,12) -171.3723 calculate D2E/DX2 analytically ! ! D21 D(6,4,10,13) 67.3057 calculate D2E/DX2 analytically ! ! D22 D(15,4,10,11) -177.5442 calculate D2E/DX2 analytically ! ! D23 D(15,4,10,12) 67.2894 calculate D2E/DX2 analytically ! ! D24 D(15,4,10,13) -54.0326 calculate D2E/DX2 analytically ! ! D25 D(5,4,15,1) 177.5768 calculate D2E/DX2 analytically ! ! D26 D(5,4,15,16) 22.5775 calculate D2E/DX2 analytically ! ! D27 D(6,4,15,1) -41.3666 calculate D2E/DX2 analytically ! ! D28 D(6,4,15,16) 163.6341 calculate D2E/DX2 analytically ! ! D29 D(10,4,15,1) 65.2112 calculate D2E/DX2 analytically ! ! D30 D(10,4,15,16) -89.7881 calculate D2E/DX2 analytically ! ! D31 D(1,7,13,10) -65.2112 calculate D2E/DX2 analytically ! ! D32 D(1,7,13,14) 89.7881 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,10) -177.5768 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,14) -22.5775 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,10) 41.3666 calculate D2E/DX2 analytically ! ! D36 D(9,7,13,14) -163.6341 calculate D2E/DX2 analytically ! ! D37 D(4,10,13,7) 65.22 calculate D2E/DX2 analytically ! ! D38 D(4,10,13,14) -89.7759 calculate D2E/DX2 analytically ! ! D39 D(11,10,13,7) 177.6196 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,14) 22.6236 calculate D2E/DX2 analytically ! ! D41 D(12,10,13,7) -41.3849 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 163.6191 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191395 -0.975594 -0.286418 2 1 0 -2.107589 -1.377240 0.146140 3 1 0 -1.276208 -0.806525 -1.358473 4 6 0 1.244812 -0.907540 -0.284380 5 1 0 2.181324 -1.256814 0.150116 6 1 0 1.322201 -0.733486 -1.356169 7 6 0 -1.244812 0.907540 0.284380 8 1 0 -2.181324 1.256814 -0.150116 9 1 0 -1.322201 0.733486 1.356169 10 6 0 1.191395 0.975594 0.286418 11 1 0 2.107589 1.377240 -0.146140 12 1 0 1.276208 0.806525 1.358473 13 6 0 -0.040220 1.438663 -0.213159 14 1 0 -0.051400 1.863530 -1.217444 15 6 0 0.040220 -1.438663 0.213159 16 1 0 0.051400 -1.863530 1.217444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089879 0.000000 3 H 1.088614 1.811290 0.000000 4 C 2.437159 3.412413 2.742156 0.000000 5 H 3.412459 4.290605 3.799095 1.089877 0.000000 6 H 2.742472 3.799317 2.599436 1.088584 1.811314 7 C 1.968466 2.446163 2.374441 3.133088 4.054733 8 H 2.445850 2.651687 2.556702 4.054733 5.043922 9 H 2.374059 2.556593 3.121383 3.460337 4.206013 10 C 3.132565 4.054479 3.459866 1.968466 2.445850 11 H 4.054479 5.043839 4.205788 2.446163 2.651687 12 H 3.459866 4.205788 4.061840 2.374441 2.556702 13 C 2.675670 3.511754 2.807183 2.676013 3.511811 14 H 3.197972 4.073066 2.940958 3.198375 4.073305 15 C 1.407439 2.149732 2.145368 1.407366 2.149737 16 H 2.143494 2.458740 3.084664 2.143275 2.458429 6 7 8 9 10 6 H 0.000000 7 C 3.460337 0.000000 8 H 4.206013 1.089877 0.000000 9 H 4.062223 1.088584 1.811314 0.000000 10 C 2.374059 2.437159 3.412459 2.742472 0.000000 11 H 2.556593 3.412413 4.290605 3.799317 1.089879 12 H 3.121383 2.742156 3.799095 2.599436 1.088614 13 C 2.807293 1.407366 2.149737 2.145587 1.407439 14 H 2.941176 2.143275 2.458429 3.084708 2.143494 15 C 2.145587 2.676013 3.511811 2.807293 2.675670 16 H 3.084708 3.198375 4.073305 2.941176 3.197972 11 12 13 14 15 11 H 0.000000 12 H 1.811290 0.000000 13 C 2.149732 2.145368 0.000000 14 H 2.458740 3.084664 1.090517 0.000000 15 C 3.511754 2.807183 2.909848 3.599930 0.000000 16 H 4.073066 2.940958 3.599930 4.453114 1.090517 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191395 -0.975594 -0.286418 2 1 0 -2.107589 -1.377240 0.146140 3 1 0 -1.276208 -0.806525 -1.358473 4 6 0 1.244812 -0.907540 -0.284380 5 1 0 2.181324 -1.256814 0.150116 6 1 0 1.322201 -0.733486 -1.356169 7 6 0 -1.244812 0.907540 0.284380 8 1 0 -2.181324 1.256814 -0.150116 9 1 0 -1.322201 0.733486 1.356169 10 6 0 1.191395 0.975594 0.286418 11 1 0 2.107589 1.377240 -0.146140 12 1 0 1.276208 0.806525 1.358473 13 6 0 -0.040220 1.438663 -0.213159 14 1 0 -0.051400 1.863530 -1.217444 15 6 0 0.040220 -1.438663 0.213159 16 1 0 0.051400 -1.863530 1.217444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148702 4.0690721 2.4587403 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6111818467 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair re.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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -234.556963002 A.U. after 1 cycles NFock= 1 Conv=0.98D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.25D+02 8.88D+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= 3.25D+01 1.31D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.08D-01 1.39D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.68D-03 1.25D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.10D-05 6.60D-04. 26 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.88D-08 2.98D-05. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.56D-11 5.11D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.30D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-15 Solved reduced A of dimension 169 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18655 -10.18655 -10.18653 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74820 -0.69934 -0.62961 Alpha occ. eigenvalues -- -0.55614 -0.54154 -0.46974 -0.44896 -0.43219 Alpha occ. eigenvalues -- -0.40027 -0.37179 -0.36417 -0.35735 -0.34745 Alpha occ. eigenvalues -- -0.33450 -0.26399 -0.19357 Alpha virt. eigenvalues -- -0.01110 0.06330 0.10946 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15193 0.15428 0.18921 0.19153 Alpha virt. eigenvalues -- 0.19792 0.19917 0.22332 0.30426 0.31676 Alpha virt. eigenvalues -- 0.35241 0.35287 0.50254 0.51125 0.51634 Alpha virt. eigenvalues -- 0.52404 0.57503 0.57618 0.60943 0.62543 Alpha virt. eigenvalues -- 0.63441 0.64916 0.66888 0.74317 0.74738 Alpha virt. eigenvalues -- 0.79555 0.80645 0.81034 0.83907 0.85957 Alpha virt. eigenvalues -- 0.86131 0.87828 0.90598 0.93793 0.94174 Alpha virt. eigenvalues -- 0.94253 0.96058 0.97653 1.04828 1.16475 Alpha virt. eigenvalues -- 1.17974 1.22306 1.24443 1.37518 1.39598 Alpha virt. eigenvalues -- 1.40533 1.52927 1.56342 1.58504 1.71512 Alpha virt. eigenvalues -- 1.73403 1.74579 1.80019 1.80915 1.89199 Alpha virt. eigenvalues -- 1.95357 2.01550 2.04003 2.08488 2.08588 Alpha virt. eigenvalues -- 2.09152 2.24257 2.24533 2.26381 2.27477 Alpha virt. eigenvalues -- 2.28675 2.29601 2.30980 2.47313 2.51674 Alpha virt. eigenvalues -- 2.58623 2.59385 2.76195 2.79173 2.81344 Alpha virt. eigenvalues -- 2.84740 4.14476 4.25315 4.26651 4.42160 Alpha virt. eigenvalues -- 4.42260 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092190 0.359572 0.375386 -0.047591 0.005477 -0.008060 2 H 0.359572 0.577345 -0.041727 0.005477 -0.000204 -0.000121 3 H 0.375386 -0.041727 0.575608 -0.008059 -0.000121 0.004812 4 C -0.047591 0.005477 -0.008059 5.092065 0.359573 0.375390 5 H 0.005477 -0.000204 -0.000121 0.359573 0.577337 -0.041731 6 H -0.008060 -0.000121 0.004812 0.375390 -0.041731 0.575579 7 C 0.148629 -0.009374 -0.023355 -0.021648 0.000564 -0.000149 8 H -0.009372 -0.000785 -0.002085 0.000564 -0.000002 -0.000044 9 H -0.023373 -0.002085 0.002406 -0.000149 -0.000044 0.000066 10 C -0.021661 0.000564 -0.000150 0.148629 -0.009372 -0.023373 11 H 0.000564 -0.000002 -0.000044 -0.009374 -0.000785 -0.002085 12 H -0.000150 -0.000044 0.000066 -0.023355 -0.002085 0.002406 13 C -0.040041 0.002166 -0.007644 -0.039981 0.002166 -0.007646 14 H -0.001122 -0.000048 0.001523 -0.001119 -0.000048 0.001522 15 C 0.552938 -0.028092 -0.033110 0.552918 -0.028089 -0.033084 16 H -0.053272 -0.007262 0.005619 -0.053266 -0.007269 0.005619 7 8 9 10 11 12 1 C 0.148629 -0.009372 -0.023373 -0.021661 0.000564 -0.000150 2 H -0.009374 -0.000785 -0.002085 0.000564 -0.000002 -0.000044 3 H -0.023355 -0.002085 0.002406 -0.000150 -0.000044 0.000066 4 C -0.021648 0.000564 -0.000149 0.148629 -0.009374 -0.023355 5 H 0.000564 -0.000002 -0.000044 -0.009372 -0.000785 -0.002085 6 H -0.000149 -0.000044 0.000066 -0.023373 -0.002085 0.002406 7 C 5.092065 0.359573 0.375390 -0.047591 0.005477 -0.008059 8 H 0.359573 0.577337 -0.041731 0.005477 -0.000204 -0.000121 9 H 0.375390 -0.041731 0.575579 -0.008060 -0.000121 0.004812 10 C -0.047591 0.005477 -0.008060 5.092190 0.359572 0.375386 11 H 0.005477 -0.000204 -0.000121 0.359572 0.577345 -0.041727 12 H -0.008059 -0.000121 0.004812 0.375386 -0.041727 0.575608 13 C 0.552918 -0.028089 -0.033084 0.552938 -0.028092 -0.033110 14 H -0.053266 -0.007269 0.005619 -0.053272 -0.007262 0.005619 15 C -0.039981 0.002166 -0.007646 -0.040041 0.002166 -0.007644 16 H -0.001119 -0.000048 0.001522 -0.001122 -0.000048 0.001523 13 14 15 16 1 C -0.040041 -0.001122 0.552938 -0.053272 2 H 0.002166 -0.000048 -0.028092 -0.007262 3 H -0.007644 0.001523 -0.033110 0.005619 4 C -0.039981 -0.001119 0.552918 -0.053266 5 H 0.002166 -0.000048 -0.028089 -0.007269 6 H -0.007646 0.001522 -0.033084 0.005619 7 C 0.552918 -0.053266 -0.039981 -0.001119 8 H -0.028089 -0.007269 0.002166 -0.000048 9 H -0.033084 0.005619 -0.007646 0.001522 10 C 0.552938 -0.053272 -0.040041 -0.001122 11 H -0.028092 -0.007262 0.002166 -0.000048 12 H -0.033110 0.005619 -0.007644 0.001523 13 C 4.831080 0.377848 -0.055169 -0.000544 14 H 0.377848 0.616924 -0.000544 0.000027 15 C -0.055169 -0.000544 4.831080 0.377848 16 H -0.000544 0.000027 0.377848 0.616924 Mulliken charges: 1 1 C -0.330113 2 H 0.144620 3 H 0.150875 4 C -0.330072 5 H 0.144635 6 H 0.150899 7 C -0.330072 8 H 0.144635 9 H 0.150899 10 C -0.330113 11 H 0.144620 12 H 0.150875 13 C -0.045715 14 H 0.114870 15 C -0.045715 16 H 0.114870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034617 4 C -0.034538 7 C -0.034538 10 C -0.034617 13 C 0.069155 15 C 0.069155 APT charges: 1 1 C 0.126127 2 H -0.001777 3 H -0.029300 4 C 0.126227 5 H -0.001759 6 H -0.029263 7 C 0.126227 8 H -0.001759 9 H -0.029263 10 C 0.126127 11 H -0.001777 12 H -0.029300 13 C -0.199479 14 H 0.009224 15 C -0.199479 16 H 0.009224 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095050 4 C 0.095205 7 C 0.095205 10 C 0.095050 13 C -0.190255 15 C -0.190255 Electronic spatial extent (au): = 571.1558 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= -35.5187 YY= -42.2722 ZZ= -36.4999 XY= 0.1909 XZ= 0.0530 YZ= -1.8635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5782 YY= -4.1753 ZZ= 1.5971 XY= 0.1909 XZ= 0.0530 YZ= -1.8635 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= -319.8152 YYYY= -384.3576 ZZZZ= -91.7728 XXXY= 0.4143 XXXZ= 0.3001 YYYX= 1.4606 YYYZ= -15.6403 ZZZX= 0.0543 ZZZY= -5.6594 XXYY= -111.1869 XXZZ= -70.8929 YYZZ= -73.7509 XXYZ= -4.6501 YYXZ= 0.1496 ZZXY= 0.0818 N-N= 2.306111818467D+02 E-N=-1.003357823274D+03 KE= 2.321956214677D+02 Symmetry AG KE= 1.145628619000D+02 Symmetry AU KE= 1.176327595677D+02 Exact polarizability: 75.914 0.077 73.223 0.169 -5.349 52.863 Approx polarizability: 119.641 -0.497 137.357 0.386 -12.563 78.095 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 --- -567.7779 -0.0009 -0.0003 -0.0002 11.7288 20.2275 Low frequencies --- 35.6108 195.4170 265.3669 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.9455314 8.5187770 0.4034733 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 AU AU AG Frequencies -- -567.7779 195.4170 265.3207 Red. masses -- 10.4850 2.1459 7.9774 Frc consts -- 1.9915 0.0483 0.3309 IR Inten -- 0.0795 0.8697 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.45 0.10 -0.02 -0.04 0.15 -0.01 0.38 0.09 2 1 0.02 0.14 0.00 0.05 -0.02 0.33 0.02 0.24 0.04 3 1 -0.03 -0.11 -0.01 -0.19 -0.18 0.14 -0.04 0.14 0.05 4 6 -0.02 -0.45 -0.10 -0.03 0.04 -0.15 -0.01 0.37 0.09 5 1 0.03 -0.14 0.00 0.05 0.03 -0.33 -0.03 0.23 0.04 6 1 -0.04 0.11 0.01 -0.20 0.17 -0.14 0.04 0.13 0.05 7 6 -0.02 -0.45 -0.10 -0.03 0.04 -0.15 0.01 -0.37 -0.09 8 1 0.03 -0.14 0.00 0.05 0.03 -0.33 0.03 -0.23 -0.04 9 1 -0.04 0.11 0.01 -0.20 0.17 -0.14 -0.04 -0.13 -0.05 10 6 -0.05 0.45 0.10 -0.02 -0.04 0.15 0.01 -0.38 -0.09 11 1 0.02 0.14 0.00 0.05 -0.02 0.33 -0.02 -0.24 -0.04 12 1 -0.03 -0.11 -0.01 -0.19 -0.18 0.14 0.04 -0.14 -0.05 13 6 0.07 0.00 0.00 0.06 0.00 0.00 0.00 -0.14 0.00 14 1 0.03 0.00 0.00 0.21 0.00 0.00 0.00 -0.15 -0.01 15 6 0.07 0.00 0.00 0.06 0.00 0.00 0.00 0.14 0.00 16 1 0.03 0.00 0.00 0.21 0.00 0.00 0.00 0.15 0.01 4 5 6 AU AG AG Frequencies -- 375.4260 387.5357 440.9151 Red. masses -- 1.9589 4.3038 1.7856 Frc consts -- 0.1627 0.3808 0.2045 IR Inten -- 3.3658 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.06 0.16 0.19 0.05 0.09 0.01 -0.06 2 1 0.02 -0.03 0.18 0.14 0.15 -0.05 -0.04 0.07 -0.27 3 1 -0.27 0.15 0.10 0.23 0.26 0.05 0.34 0.05 -0.08 4 6 0.06 0.04 0.06 0.18 -0.19 -0.05 -0.09 0.01 -0.06 5 1 -0.02 -0.03 0.18 0.15 -0.14 0.06 0.03 0.08 -0.27 6 1 0.26 0.16 0.10 0.25 -0.25 -0.05 -0.34 0.03 -0.08 7 6 0.06 0.04 0.06 -0.18 0.19 0.05 0.09 -0.01 0.06 8 1 -0.02 -0.03 0.18 -0.15 0.14 -0.06 -0.03 -0.08 0.27 9 1 0.26 0.16 0.10 -0.25 0.25 0.05 0.34 -0.03 0.08 10 6 -0.06 0.04 0.06 -0.16 -0.19 -0.05 -0.09 -0.01 0.06 11 1 0.02 -0.03 0.18 -0.14 -0.15 0.05 0.04 -0.07 0.27 12 1 -0.27 0.15 0.10 -0.23 -0.26 -0.05 -0.34 -0.05 0.08 13 6 0.00 -0.07 -0.15 -0.12 0.00 0.00 0.00 -0.01 -0.11 14 1 0.01 -0.34 -0.26 -0.11 0.00 0.00 0.00 -0.15 -0.17 15 6 0.00 -0.07 -0.15 0.12 0.00 0.00 0.00 0.01 0.11 16 1 0.01 -0.34 -0.26 0.11 0.00 0.00 0.00 0.15 0.17 7 8 9 AU AG AG Frequencies -- 488.3182 517.1327 780.4025 Red. masses -- 1.5403 2.7585 1.3922 Frc consts -- 0.2164 0.4346 0.4995 IR Inten -- 1.2997 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.01 0.06 0.03 0.08 0.03 0.01 -0.02 2 1 -0.03 0.01 -0.23 -0.01 0.05 -0.04 0.01 0.26 0.16 3 1 0.25 0.21 0.02 0.14 0.07 0.08 -0.07 -0.12 -0.03 4 6 -0.07 0.05 0.01 -0.06 0.03 0.08 -0.03 0.00 -0.02 5 1 0.03 0.01 -0.23 0.00 0.06 -0.04 -0.02 0.27 0.17 6 1 -0.26 0.19 0.02 -0.14 0.06 0.08 0.08 -0.12 -0.04 7 6 -0.07 0.05 0.01 0.06 -0.03 -0.08 0.03 0.00 0.02 8 1 0.03 0.01 -0.23 0.00 -0.06 0.04 0.02 -0.27 -0.17 9 1 -0.26 0.19 0.02 0.14 -0.06 -0.08 -0.08 0.12 0.04 10 6 0.06 0.05 0.01 -0.06 -0.03 -0.08 -0.03 -0.01 0.02 11 1 -0.03 0.01 -0.23 0.01 -0.05 0.04 -0.01 -0.26 -0.16 12 1 0.25 0.21 0.02 -0.14 -0.07 -0.08 0.07 0.12 0.03 13 6 0.00 -0.10 0.03 -0.01 0.24 -0.01 0.00 0.11 0.06 14 1 0.01 -0.38 -0.10 -0.02 0.58 0.13 0.01 -0.46 -0.19 15 6 0.00 -0.10 0.03 0.01 -0.24 0.01 0.00 -0.11 -0.06 16 1 0.01 -0.38 -0.10 0.02 -0.58 -0.13 -0.01 0.46 0.19 10 11 12 AU AG AU Frequencies -- 791.3992 828.3551 882.7982 Red. masses -- 1.7416 1.1715 1.1204 Frc consts -- 0.6427 0.4736 0.5145 IR Inten -- 167.5047 0.0000 30.2422 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.03 0.03 -0.05 0.04 0.00 -0.02 2 1 -0.03 0.32 0.12 0.11 0.18 0.27 0.00 0.39 0.24 3 1 -0.03 -0.12 -0.02 -0.20 -0.28 -0.08 -0.13 0.10 0.01 4 6 -0.03 0.05 0.00 0.03 -0.02 0.05 0.04 0.00 0.02 5 1 0.02 0.33 0.12 0.12 -0.17 -0.27 0.02 -0.39 -0.24 6 1 0.04 -0.11 -0.02 -0.22 0.26 0.08 -0.12 -0.11 -0.01 7 6 -0.03 0.05 0.00 -0.03 0.02 -0.05 0.04 0.00 0.02 8 1 0.02 0.33 0.12 -0.12 0.17 0.27 0.02 -0.39 -0.24 9 1 0.04 -0.11 -0.02 0.22 -0.26 -0.08 -0.12 -0.11 -0.01 10 6 0.03 0.05 0.00 -0.03 -0.03 0.05 0.04 0.00 -0.02 11 1 -0.03 0.32 0.12 -0.11 -0.18 -0.27 0.00 0.39 0.24 12 1 -0.03 -0.12 -0.02 0.20 0.28 0.08 -0.13 0.10 0.01 13 6 0.00 -0.16 -0.03 -0.02 0.00 0.00 -0.04 0.00 0.00 14 1 -0.01 0.39 0.21 0.07 0.00 0.00 -0.17 0.00 0.00 15 6 0.00 -0.16 -0.03 0.02 0.00 0.00 -0.04 0.00 0.00 16 1 -0.01 0.39 0.21 -0.07 0.00 0.00 -0.17 0.00 0.00 13 14 15 AU AG AU Frequencies -- 940.3724 988.8281 989.9727 Red. masses -- 1.2573 1.6826 1.1760 Frc consts -- 0.6551 0.9693 0.6791 IR Inten -- 1.1057 0.0000 19.0567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 -0.10 0.02 0.03 -0.04 -0.01 0.03 2 1 -0.19 0.19 -0.15 -0.14 -0.24 -0.28 -0.06 -0.19 -0.19 3 1 0.28 0.21 0.09 0.10 -0.06 -0.01 0.06 0.24 0.06 4 6 0.00 0.01 -0.07 0.10 0.03 0.03 0.04 -0.01 0.03 5 1 -0.18 -0.21 0.15 0.15 -0.24 -0.28 0.08 -0.19 -0.19 6 1 0.29 -0.19 -0.09 -0.10 -0.07 -0.01 -0.08 0.25 0.06 7 6 0.00 0.01 -0.07 -0.10 -0.03 -0.03 0.04 -0.01 0.03 8 1 -0.18 -0.21 0.15 -0.15 0.24 0.28 0.08 -0.19 -0.19 9 1 0.29 -0.19 -0.09 0.10 0.07 0.01 -0.08 0.25 0.06 10 6 0.00 -0.01 0.07 0.10 -0.02 -0.03 -0.04 -0.01 0.03 11 1 -0.19 0.19 -0.15 0.14 0.24 0.28 -0.06 -0.19 -0.19 12 1 0.28 0.21 0.09 -0.10 0.06 0.01 0.06 0.24 0.06 13 6 -0.03 0.00 0.00 0.00 0.09 0.02 0.00 -0.03 -0.05 14 1 0.19 0.01 0.00 0.01 -0.32 -0.17 -0.01 0.42 0.15 15 6 -0.03 0.00 0.00 0.00 -0.09 -0.02 0.00 -0.03 -0.05 16 1 0.19 0.01 0.00 -0.01 0.32 0.17 -0.01 0.42 0.15 16 17 18 AG AU AG Frequencies -- 1001.6537 1036.7375 1053.4912 Red. masses -- 1.0379 1.6536 1.2814 Frc consts -- 0.6136 1.0471 0.8379 IR Inten -- 0.0000 0.2521 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.11 -0.03 -0.01 -0.07 -0.02 -0.01 2 1 0.16 -0.26 0.07 -0.31 0.33 -0.11 -0.26 0.37 -0.04 3 1 -0.24 0.23 0.03 0.03 0.08 -0.01 0.01 0.18 0.02 4 6 0.01 -0.01 0.02 0.11 -0.02 -0.02 0.07 -0.02 -0.01 5 1 0.15 0.27 -0.07 0.29 0.34 -0.11 0.24 0.38 -0.04 6 1 -0.23 -0.24 -0.03 -0.04 0.07 -0.01 -0.02 0.19 0.02 7 6 -0.01 0.01 -0.02 0.11 -0.02 -0.02 -0.07 0.02 0.01 8 1 -0.15 -0.27 0.07 0.29 0.34 -0.11 -0.24 -0.38 0.04 9 1 0.23 0.24 0.03 -0.04 0.07 -0.01 0.02 -0.19 -0.02 10 6 -0.01 -0.01 0.02 -0.11 -0.03 -0.01 0.07 0.02 0.01 11 1 -0.16 0.26 -0.07 -0.31 0.33 -0.11 0.26 -0.37 0.04 12 1 0.24 -0.23 -0.03 0.03 0.08 -0.01 -0.01 -0.18 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 14 1 0.27 0.01 0.00 0.00 -0.16 -0.01 0.00 0.10 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 16 1 -0.27 -0.01 0.00 0.00 -0.16 -0.01 0.00 -0.10 -0.01 19 20 21 AU AG AG Frequencies -- 1054.9977 1126.1124 1127.1318 Red. masses -- 1.0476 1.2300 1.2073 Frc consts -- 0.6870 0.9190 0.9037 IR Inten -- 1.5024 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.02 0.06 0.02 0.03 -0.02 0.04 2 1 -0.10 0.20 -0.02 0.09 -0.34 -0.10 0.05 -0.08 0.01 3 1 0.14 -0.40 -0.11 0.07 -0.33 -0.06 0.01 0.42 0.13 4 6 -0.01 0.01 0.02 -0.01 -0.06 -0.02 -0.03 -0.03 0.04 5 1 -0.09 -0.20 0.02 0.07 0.34 0.09 -0.04 -0.07 0.01 6 1 0.11 0.40 0.11 0.05 0.32 0.05 -0.03 0.43 0.13 7 6 -0.01 0.01 0.02 0.01 0.06 0.02 0.03 0.03 -0.04 8 1 -0.09 -0.20 0.02 -0.07 -0.34 -0.09 0.04 0.07 -0.01 9 1 0.11 0.40 0.11 -0.05 -0.32 -0.05 0.03 -0.43 -0.13 10 6 -0.01 -0.01 -0.03 0.02 -0.06 -0.02 -0.03 0.02 -0.04 11 1 -0.10 0.20 -0.02 -0.09 0.34 0.10 -0.05 0.08 -0.01 12 1 0.14 -0.40 -0.11 -0.07 0.33 0.06 -0.01 -0.42 -0.13 13 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.04 14 1 0.16 0.00 0.00 -0.03 0.00 0.00 0.01 -0.26 -0.07 15 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 -0.04 16 1 0.16 0.00 0.00 0.03 0.00 0.00 -0.01 0.26 0.07 22 23 24 AU AU AG Frequencies -- 1159.4750 1259.9439 1271.8946 Red. masses -- 1.3809 1.4109 1.8688 Frc consts -- 1.0938 1.3197 1.7812 IR Inten -- 0.5133 1.5021 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.04 0.00 0.05 -0.01 0.03 -0.08 2 1 0.06 0.18 0.16 0.08 -0.09 0.03 0.09 -0.12 0.03 3 1 -0.13 0.40 0.07 0.22 -0.17 0.02 -0.40 0.19 -0.02 4 6 -0.05 -0.06 -0.03 0.04 0.00 -0.05 0.01 0.03 -0.08 5 1 -0.06 0.17 0.16 0.07 0.09 -0.03 -0.08 -0.13 0.03 6 1 0.10 0.41 0.07 0.21 0.18 -0.02 0.38 0.21 -0.02 7 6 -0.05 -0.06 -0.03 0.04 0.00 -0.05 -0.01 -0.03 0.08 8 1 -0.06 0.17 0.16 0.07 0.09 -0.03 0.08 0.13 -0.03 9 1 0.10 0.41 0.07 0.21 0.18 -0.02 -0.38 -0.21 0.02 10 6 0.06 -0.06 -0.03 0.04 0.00 0.05 0.01 -0.03 0.08 11 1 0.06 0.18 0.16 0.08 -0.09 0.03 -0.09 0.12 -0.03 12 1 -0.13 0.40 0.07 0.22 -0.17 0.02 0.40 -0.19 0.02 13 6 0.00 0.02 0.02 -0.09 0.00 0.00 0.00 0.08 -0.14 14 1 0.00 0.04 0.02 -0.54 -0.02 0.00 0.00 0.04 -0.16 15 6 0.00 0.02 0.02 -0.09 0.00 0.00 0.00 -0.08 0.14 16 1 0.00 0.04 0.02 -0.54 -0.02 0.00 0.00 -0.04 0.16 25 26 27 AG AU AU Frequencies -- 1296.9727 1301.9029 1439.4022 Red. masses -- 1.2886 2.0207 1.4100 Frc consts -- 1.2771 2.0179 1.7212 IR Inten -- 0.0000 1.6892 0.5917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.05 0.04 -0.05 0.07 -0.01 -0.02 0.02 2 1 -0.01 -0.05 -0.05 -0.07 0.22 0.05 -0.20 0.11 -0.24 3 1 -0.20 0.08 -0.03 0.39 -0.08 0.04 -0.17 -0.03 0.02 4 6 -0.04 -0.03 0.05 -0.04 -0.06 0.07 -0.01 0.02 -0.02 5 1 -0.02 0.05 0.05 0.06 0.22 0.05 -0.19 -0.12 0.23 6 1 -0.20 -0.09 0.03 -0.38 -0.10 0.05 -0.17 0.02 -0.02 7 6 0.04 0.03 -0.05 -0.04 -0.06 0.07 -0.01 0.02 -0.02 8 1 0.02 -0.05 -0.05 0.06 0.22 0.05 -0.19 -0.12 0.23 9 1 0.20 0.09 -0.03 -0.38 -0.10 0.05 -0.17 0.02 -0.02 10 6 0.04 -0.03 0.05 0.04 -0.05 0.07 -0.01 -0.02 0.02 11 1 0.01 0.05 0.05 -0.07 0.22 0.05 -0.20 0.11 -0.24 12 1 0.20 -0.08 0.03 0.39 -0.08 0.04 -0.17 -0.03 0.02 13 6 -0.06 0.00 0.00 0.00 0.08 -0.14 0.13 0.00 0.00 14 1 -0.62 -0.02 0.00 0.00 0.05 -0.17 -0.46 -0.01 0.00 15 6 0.06 0.00 0.00 0.00 0.08 -0.14 0.13 0.00 0.00 16 1 0.62 0.02 0.00 0.00 0.05 -0.17 -0.46 -0.01 0.00 28 29 30 AG AU AG Frequencies -- 1472.5111 1550.0467 1551.1227 Red. masses -- 1.2282 1.2603 1.2366 Frc consts -- 1.5690 1.7841 1.7530 IR Inten -- 0.0000 7.2947 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.07 0.01 -0.04 0.06 -0.01 0.03 2 1 -0.19 0.06 -0.30 0.15 -0.08 0.33 -0.15 0.06 -0.33 3 1 -0.26 -0.11 0.01 0.33 0.10 -0.05 -0.31 -0.10 0.04 4 6 0.00 -0.01 -0.02 0.06 0.02 -0.03 -0.06 -0.01 0.03 5 1 -0.18 -0.07 0.30 -0.14 -0.09 0.30 0.15 0.07 -0.33 6 1 -0.27 0.10 -0.01 -0.30 0.08 -0.04 0.32 -0.08 0.04 7 6 0.00 0.01 0.02 0.06 0.02 -0.03 0.06 0.01 -0.03 8 1 0.18 0.07 -0.30 -0.14 -0.09 0.30 -0.15 -0.07 0.33 9 1 0.27 -0.10 0.01 -0.30 0.08 -0.04 -0.32 0.08 -0.04 10 6 0.00 -0.01 -0.02 -0.07 0.01 -0.04 -0.06 0.01 -0.03 11 1 0.19 -0.06 0.30 0.15 -0.08 0.33 0.15 -0.06 0.33 12 1 0.26 0.11 -0.01 0.33 0.10 -0.05 0.31 0.10 -0.04 13 6 -0.09 0.00 0.00 0.01 -0.03 0.02 0.00 -0.02 0.02 14 1 0.26 0.01 0.00 -0.01 -0.01 0.04 0.00 -0.02 0.03 15 6 0.09 0.00 0.00 0.01 -0.03 0.02 0.00 0.02 -0.02 16 1 -0.26 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.02 -0.03 31 32 33 AU AG AG Frequencies -- 1556.3358 1609.6569 3128.0140 Red. masses -- 1.6126 2.9350 1.0584 Frc consts -- 2.3013 4.4805 6.1013 IR Inten -- 0.0300 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.03 0.13 -0.03 0.03 -0.03 0.00 -0.02 2 1 -0.06 -0.01 -0.26 -0.01 0.04 -0.21 0.30 0.13 -0.15 3 1 -0.31 -0.11 0.03 -0.31 -0.05 0.07 0.02 -0.06 0.34 4 6 0.09 0.00 -0.03 0.13 0.04 -0.03 -0.03 0.00 0.02 5 1 -0.08 -0.01 0.31 -0.01 -0.04 0.22 0.30 -0.11 0.15 6 1 -0.36 0.11 -0.04 -0.32 0.03 -0.07 0.02 0.06 -0.34 7 6 0.09 0.00 -0.03 -0.13 -0.04 0.03 0.03 0.00 -0.02 8 1 -0.08 -0.01 0.31 0.01 0.04 -0.22 -0.30 0.11 -0.15 9 1 -0.36 0.11 -0.04 0.32 -0.03 0.07 -0.02 -0.06 0.34 10 6 0.08 0.01 0.03 -0.13 0.03 -0.03 0.03 0.00 0.02 11 1 -0.06 -0.01 -0.26 0.01 -0.04 0.21 -0.30 -0.13 0.15 12 1 -0.31 -0.11 0.03 0.31 0.05 -0.07 -0.02 0.06 -0.34 13 6 -0.11 -0.01 0.00 0.22 0.01 0.00 0.00 0.00 0.00 14 1 0.22 0.01 0.00 -0.33 -0.01 0.00 0.00 0.00 0.00 15 6 -0.11 -0.01 0.00 -0.22 -0.01 0.00 0.00 0.00 0.00 16 1 0.22 0.01 0.00 0.33 0.01 0.00 0.00 0.00 0.00 34 35 36 AU AU AG Frequencies -- 3128.9974 3132.2523 3132.7333 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1064 6.1117 6.1304 IR Inten -- 25.1972 52.7643 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.03 0.00 0.02 -0.03 -0.01 -0.01 2 1 0.31 0.13 -0.16 -0.29 -0.12 0.15 0.29 0.13 -0.14 3 1 0.02 -0.06 0.30 -0.02 0.06 -0.35 0.02 -0.05 0.28 4 6 0.03 0.00 -0.01 0.03 0.00 -0.02 0.03 0.00 -0.01 5 1 -0.31 0.11 -0.15 -0.30 0.11 -0.15 -0.30 0.11 -0.15 6 1 -0.01 -0.05 0.29 -0.02 -0.07 0.35 -0.01 -0.06 0.28 7 6 0.03 0.00 -0.01 0.03 0.00 -0.02 -0.03 0.00 0.01 8 1 -0.31 0.11 -0.15 -0.30 0.11 -0.15 0.30 -0.11 0.15 9 1 -0.01 -0.05 0.29 -0.02 -0.07 0.35 0.01 0.06 -0.28 10 6 -0.03 -0.01 -0.01 0.03 0.00 0.02 0.03 0.01 0.01 11 1 0.31 0.13 -0.16 -0.29 -0.12 0.15 -0.29 -0.13 0.14 12 1 0.02 -0.06 0.30 -0.02 0.06 -0.35 -0.02 0.05 -0.28 13 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 14 1 0.00 -0.09 0.20 0.00 0.00 0.00 0.00 0.12 -0.28 15 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 16 1 0.00 -0.09 0.20 0.00 0.00 0.00 0.00 -0.12 0.28 37 38 39 AU AG AU Frequencies -- 3143.8229 3145.1141 3196.5187 Red. masses -- 1.0885 1.0860 1.1148 Frc consts -- 6.3388 6.3295 6.7114 IR Inten -- 21.7946 0.0000 11.1255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.02 -0.04 2 1 -0.03 -0.01 0.02 -0.07 -0.03 0.04 -0.30 -0.13 0.14 3 1 -0.01 0.03 -0.19 -0.02 0.04 -0.22 0.03 -0.06 0.35 4 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.02 -0.01 0.04 5 1 0.03 -0.01 0.02 0.07 -0.03 0.04 -0.30 0.11 -0.14 6 1 0.01 0.04 -0.19 0.01 0.04 -0.22 0.03 0.06 -0.34 7 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.02 -0.01 0.04 8 1 0.03 -0.01 0.02 -0.07 0.03 -0.04 -0.30 0.11 -0.14 9 1 0.01 0.04 -0.19 -0.01 -0.04 0.22 0.03 0.06 -0.34 10 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 0.02 -0.04 11 1 -0.03 -0.01 0.02 0.07 0.03 -0.04 -0.30 -0.13 0.14 12 1 -0.01 0.03 -0.19 0.02 -0.04 0.22 0.03 -0.06 0.35 13 6 0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 0.00 0.00 14 1 0.01 -0.26 0.60 -0.01 0.25 -0.56 0.00 0.00 0.00 15 6 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 0.00 0.00 16 1 0.01 -0.26 0.60 0.01 -0.25 0.56 0.00 0.00 0.00 40 41 42 AG AG AU Frequencies -- 3199.8056 3200.6755 3202.8808 Red. masses -- 1.1144 1.1139 1.1120 Frc consts -- 6.7224 6.7234 6.7212 IR Inten -- 0.0000 0.0000 62.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 -0.02 -0.01 0.04 0.02 0.01 -0.04 2 1 -0.32 -0.13 0.15 0.27 0.11 -0.12 -0.28 -0.12 0.13 3 1 0.03 -0.06 0.36 -0.02 0.05 -0.32 0.03 -0.06 0.34 4 6 -0.02 0.01 -0.04 -0.02 0.02 -0.04 -0.02 0.01 -0.04 5 1 0.27 -0.10 0.13 0.32 -0.12 0.15 0.29 -0.10 0.13 6 1 -0.02 -0.06 0.30 -0.03 -0.06 0.38 -0.03 -0.06 0.35 7 6 0.02 -0.01 0.04 0.02 -0.02 0.04 -0.02 0.01 -0.04 8 1 -0.27 0.10 -0.13 -0.32 0.12 -0.15 0.29 -0.10 0.13 9 1 0.02 0.06 -0.30 0.03 0.06 -0.38 -0.03 -0.06 0.35 10 6 -0.02 -0.02 0.04 0.02 0.01 -0.04 0.02 0.01 -0.04 11 1 0.32 0.13 -0.15 -0.27 -0.11 0.12 -0.28 -0.12 0.13 12 1 -0.03 0.06 -0.36 0.02 -0.05 0.32 0.03 -0.06 0.34 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 0.00 0.06 -0.14 0.00 0.00 -0.01 0.00 -0.07 0.16 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.00 -0.06 0.14 0.00 0.00 0.01 0.00 -0.07 0.16 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 399.73269 443.52648 734.01050 X -0.02911 0.99958 0.00047 Y 0.99847 0.02910 -0.04701 Z 0.04700 0.00090 0.99889 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19528 0.11800 Rotational constants (GHZ): 4.51487 4.06907 2.45874 1 imaginary frequencies ignored. Zero-point vibrational energy 372950.2 (Joules/Mol) 89.13723 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.16 381.74 540.15 557.58 634.38 (Kelvin) 702.58 744.04 1122.82 1138.65 1191.82 1270.15 1352.98 1422.70 1424.35 1441.15 1491.63 1515.74 1517.90 1620.22 1621.69 1668.22 1812.78 1829.97 1866.05 1873.15 2070.98 2118.61 2230.17 2231.72 2239.22 2315.93 4500.51 4501.92 4506.61 4507.30 4523.25 4525.11 4599.07 4603.80 4605.05 4608.23 Zero-point correction= 0.142049 (Hartree/Particle) Thermal correction to Energy= 0.147971 Thermal correction to Enthalpy= 0.148915 Thermal correction to Gibbs Free Energy= 0.113163 Sum of electronic and zero-point Energies= -234.414914 Sum of electronic and thermal Energies= -234.408992 Sum of electronic and thermal Enthalpies= -234.408048 Sum of electronic and thermal Free Energies= -234.443800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.853 23.283 75.248 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.321 9.752 Vibration 1 0.636 1.846 2.176 Vibration 2 0.671 1.737 1.627 Vibration 3 0.746 1.522 1.058 Vibration 4 0.756 1.497 1.010 Vibration 5 0.801 1.381 0.824 Vibration 6 0.844 1.276 0.688 Vibration 7 0.872 1.212 0.617 Q Log10(Q) Ln(Q) Total Bot 0.889070D-52 -52.051064 -119.852005 Total V=0 0.193597D+14 13.286898 30.594214 Vib (Bot) 0.235557D-64 -64.627904 -148.811248 Vib (Bot) 1 0.102213D+01 0.009505 0.021886 Vib (Bot) 2 0.730132D+00 -0.136598 -0.314529 Vib (Bot) 3 0.483135D+00 -0.315931 -0.727458 Vib (Bot) 4 0.464079D+00 -0.333408 -0.767701 Vib (Bot) 5 0.391788D+00 -0.406949 -0.937035 Vib (Bot) 6 0.340043D+00 -0.468466 -1.078683 Vib (Bot) 7 0.312952D+00 -0.504522 -1.161705 Vib (V=0) 0.512931D+01 0.710059 1.634971 Vib (V=0) 1 0.163787D+01 0.214279 0.493395 Vib (V=0) 2 0.138493D+01 0.141426 0.325646 Vib (V=0) 3 0.119528D+01 0.077471 0.178384 Vib (V=0) 4 0.118218D+01 0.072683 0.167360 Vib (V=0) 5 0.113521D+01 0.055078 0.126822 Vib (V=0) 6 0.110467D+01 0.043234 0.099549 Vib (V=0) 7 0.108986D+01 0.037372 0.086053 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129134D+06 5.111042 11.768609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032513 0.000007222 -0.000008488 2 1 -0.000001120 0.000015014 0.000012571 3 1 -0.000007889 -0.000002752 0.000014930 4 6 0.000022492 -0.000004357 -0.000015506 5 1 -0.000013225 -0.000009668 -0.000000283 6 1 -0.000008467 -0.000017332 0.000006541 7 6 -0.000022492 0.000004357 0.000015506 8 1 0.000013225 0.000009668 0.000000283 9 1 0.000008467 0.000017332 -0.000006541 10 6 0.000032513 -0.000007222 0.000008488 11 1 0.000001120 -0.000015014 -0.000012571 12 1 0.000007889 0.000002752 -0.000014930 13 6 0.000009357 0.000017951 -0.000040962 14 1 0.000007539 -0.000009881 0.000000437 15 6 -0.000009357 -0.000017951 0.000040962 16 1 -0.000007539 0.000009881 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040962 RMS 0.000015206 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025651 RMS 0.000005891 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 --- -0.04026 0.00459 0.00756 0.00939 0.01138 Eigenvalues --- 0.01540 0.02422 0.02545 0.03867 0.04037 Eigenvalues --- 0.04286 0.04568 0.05227 0.05363 0.05469 Eigenvalues --- 0.05721 0.05788 0.05829 0.06041 0.07172 Eigenvalues --- 0.07347 0.07581 0.08813 0.10560 0.11484 Eigenvalues --- 0.13859 0.15107 0.15291 0.34249 0.34811 Eigenvalues --- 0.34955 0.35060 0.35139 0.35233 0.35278 Eigenvalues --- 0.35532 0.35586 0.35689 0.35887 0.41727 Eigenvalues --- 0.45076 0.47083 Eigenvectors required to have negative eigenvalues: R7 R3 R8 R11 R14 1 0.56494 -0.56494 -0.11378 0.11378 -0.11301 R4 D10 D39 D25 D33 1 0.11301 -0.10915 -0.10915 -0.10784 -0.10784 Angle between quadratic step and forces= 59.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.25D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R2 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R3 3.71986 0.00001 0.00000 0.00012 0.00012 3.71998 R4 2.65967 0.00002 0.00000 0.00004 0.00004 2.65972 R5 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R6 2.05713 -0.00001 0.00000 -0.00002 -0.00002 2.05711 R7 3.71986 0.00001 0.00000 0.00012 0.00012 3.71998 R8 2.65954 0.00003 0.00000 0.00005 0.00005 2.65959 R9 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R10 2.05713 -0.00001 0.00000 -0.00002 -0.00002 2.05711 R11 2.65954 0.00003 0.00000 0.00005 0.00005 2.65959 R12 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 R13 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R14 2.65967 0.00002 0.00000 0.00004 0.00004 2.65972 R15 2.06078 -0.00001 0.00000 -0.00004 -0.00004 2.06074 R16 2.06078 -0.00001 0.00000 -0.00004 -0.00004 2.06074 A1 1.96339 0.00000 0.00000 0.00003 0.00003 1.96342 A2 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A3 2.06405 0.00000 0.00000 -0.00002 -0.00002 2.06404 A4 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A5 2.05876 0.00000 0.00000 0.00001 0.00001 2.05877 A6 1.80860 0.00000 0.00000 -0.00002 -0.00002 1.80858 A7 1.96348 0.00000 0.00000 0.00003 0.00003 1.96350 A8 1.78677 0.00000 0.00000 -0.00001 -0.00001 1.78676 A9 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06415 A10 1.70567 0.00000 0.00000 0.00000 0.00000 1.70567 A11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 A12 1.80831 0.00000 0.00000 -0.00002 -0.00002 1.80830 A13 1.78677 0.00000 0.00000 -0.00001 -0.00001 1.78676 A14 1.70567 0.00000 0.00000 0.00000 0.00000 1.70567 A15 1.80831 0.00000 0.00000 -0.00002 -0.00002 1.80830 A16 1.96348 0.00000 0.00000 0.00003 0.00003 1.96350 A17 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06415 A18 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 A19 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A20 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A21 1.80860 0.00000 0.00000 -0.00002 -0.00002 1.80858 A22 1.96339 0.00000 0.00000 0.00003 0.00003 1.96342 A23 2.06405 0.00000 0.00000 -0.00002 -0.00002 2.06404 A24 2.05876 0.00000 0.00000 0.00001 0.00001 2.05877 A25 2.09364 0.00000 0.00000 0.00000 0.00000 2.09363 A26 2.05311 0.00000 0.00000 0.00002 0.00002 2.05312 A27 2.05335 0.00000 0.00000 0.00001 0.00001 2.05336 A28 2.09364 0.00000 0.00000 0.00000 0.00000 2.09363 A29 2.05335 0.00000 0.00000 0.00001 0.00001 2.05336 A30 2.05311 0.00000 0.00000 0.00002 0.00002 2.05312 D1 -1.02892 0.00000 0.00000 -0.00003 -0.00003 -1.02896 D2 0.98098 0.00000 0.00000 -0.00001 -0.00001 0.98097 D3 3.09873 0.00000 0.00000 -0.00001 -0.00001 3.09872 D4 0.98111 0.00000 0.00000 -0.00001 -0.00001 0.98110 D5 2.99101 0.00000 0.00000 0.00002 0.00002 2.99103 D6 -1.17442 0.00000 0.00000 0.00002 0.00002 -1.17441 D7 3.09858 0.00000 0.00000 0.00000 0.00000 3.09857 D8 -1.17471 0.00000 0.00000 0.00002 0.00002 -1.17469 D9 0.94305 0.00000 0.00000 0.00002 0.00002 0.94307 D10 -3.10005 0.00000 0.00000 -0.00001 -0.00001 -3.10005 D11 -0.39486 0.00000 0.00000 0.00006 0.00006 -0.39479 D12 0.72230 0.00000 0.00000 -0.00005 -0.00005 0.72226 D13 -2.85569 0.00000 0.00000 0.00003 0.00003 -2.85567 D14 -1.13830 0.00000 0.00000 -0.00004 -0.00004 -1.13834 D15 1.56689 0.00000 0.00000 0.00004 0.00004 1.56692 D16 1.02892 0.00000 0.00000 0.00003 0.00003 1.02896 D17 -0.98111 0.00000 0.00000 0.00001 0.00001 -0.98110 D18 -3.09858 0.00000 0.00000 0.00000 0.00000 -3.09857 D19 -0.98098 0.00000 0.00000 0.00001 0.00001 -0.98097 D20 -2.99101 0.00000 0.00000 -0.00002 -0.00002 -2.99103 D21 1.17471 0.00000 0.00000 -0.00002 -0.00002 1.17469 D22 -3.09873 0.00000 0.00000 0.00001 0.00001 -3.09872 D23 1.17442 0.00000 0.00000 -0.00002 -0.00002 1.17441 D24 -0.94305 0.00000 0.00000 -0.00002 -0.00002 -0.94307 D25 3.09930 0.00000 0.00000 0.00001 0.00001 3.09931 D26 0.39405 0.00000 0.00000 -0.00006 -0.00006 0.39399 D27 -0.72198 0.00000 0.00000 0.00005 0.00005 -0.72193 D28 2.85595 0.00000 0.00000 -0.00002 -0.00002 2.85593 D29 1.13815 0.00000 0.00000 0.00004 0.00004 1.13819 D30 -1.56710 0.00000 0.00000 -0.00003 -0.00003 -1.56713 D31 -1.13815 0.00000 0.00000 -0.00004 -0.00004 -1.13819 D32 1.56710 0.00000 0.00000 0.00003 0.00003 1.56713 D33 -3.09930 0.00000 0.00000 -0.00001 -0.00001 -3.09931 D34 -0.39405 0.00000 0.00000 0.00006 0.00006 -0.39399 D35 0.72198 0.00000 0.00000 -0.00005 -0.00005 0.72193 D36 -2.85595 0.00000 0.00000 0.00002 0.00002 -2.85593 D37 1.13830 0.00000 0.00000 0.00004 0.00004 1.13834 D38 -1.56689 0.00000 0.00000 -0.00004 -0.00004 -1.56692 D39 3.10005 0.00000 0.00000 0.00001 0.00001 3.10005 D40 0.39486 0.00000 0.00000 -0.00006 -0.00006 0.39479 D41 -0.72230 0.00000 0.00000 0.00005 0.00005 -0.72226 D42 2.85569 0.00000 0.00000 -0.00003 -0.00003 2.85567 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-4.286567D-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(1,7) 1.9685 -DE/DX = 0.0 ! ! R4 R(1,15) 1.4074 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,10) 1.9685 -DE/DX = 0.0 ! ! R8 R(4,15) 1.4074 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0886 -DE/DX = 0.0 ! ! R11 R(7,13) 1.4074 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(10,13) 1.4074 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.395 -DE/DX = 0.0 ! ! A3 A(2,1,15) 118.2614 -DE/DX = 0.0 ! ! A4 A(3,1,7) 97.7512 -DE/DX = 0.0 ! ! A5 A(3,1,15) 117.9583 -DE/DX = 0.0 ! ! A6 A(7,1,15) 103.6254 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.499 -DE/DX = 0.0 ! ! A8 A(5,4,10) 102.3742 -DE/DX = 0.0 ! ! A9 A(5,4,15) 118.268 -DE/DX = 0.0 ! ! A10 A(6,4,10) 97.7278 -DE/DX = 0.0 ! ! A11 A(6,4,15) 117.9863 -DE/DX = 0.0 ! ! A12 A(10,4,15) 103.6087 -DE/DX = 0.0 ! ! A13 A(1,7,8) 102.3742 -DE/DX = 0.0 ! ! A14 A(1,7,9) 97.7278 -DE/DX = 0.0 ! ! A15 A(1,7,13) 103.6087 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.499 -DE/DX = 0.0 ! ! A17 A(8,7,13) 118.268 -DE/DX = 0.0 ! ! A18 A(9,7,13) 117.9863 -DE/DX = 0.0 ! ! A19 A(4,10,11) 102.395 -DE/DX = 0.0 ! ! A20 A(4,10,12) 97.7512 -DE/DX = 0.0 ! ! A21 A(4,10,13) 103.6254 -DE/DX = 0.0 ! ! A22 A(11,10,12) 112.4942 -DE/DX = 0.0 ! ! A23 A(11,10,13) 118.2614 -DE/DX = 0.0 ! ! A24 A(12,10,13) 117.9583 -DE/DX = 0.0 ! ! A25 A(7,13,10) 119.9566 -DE/DX = 0.0 ! ! A26 A(7,13,14) 117.6343 -DE/DX = 0.0 ! ! A27 A(10,13,14) 117.6483 -DE/DX = 0.0 ! ! A28 A(1,15,4) 119.9566 -DE/DX = 0.0 ! ! A29 A(1,15,16) 117.6483 -DE/DX = 0.0 ! ! A30 A(4,15,16) 117.6343 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -58.953 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 56.2059 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) 177.5442 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 56.2133 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 171.3723 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -67.2894 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) 177.5354 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -67.3057 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 54.0326 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -177.6196 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -22.6236 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 41.3849 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -163.6191 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -65.22 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 89.7759 -DE/DX = 0.0 ! ! D16 D(5,4,10,11) 58.953 -DE/DX = 0.0 ! ! D17 D(5,4,10,12) -56.2133 -DE/DX = 0.0 ! ! D18 D(5,4,10,13) -177.5354 -DE/DX = 0.0 ! ! D19 D(6,4,10,11) -56.2059 -DE/DX = 0.0 ! ! D20 D(6,4,10,12) -171.3723 -DE/DX = 0.0 ! ! D21 D(6,4,10,13) 67.3057 -DE/DX = 0.0 ! ! D22 D(15,4,10,11) -177.5442 -DE/DX = 0.0 ! ! D23 D(15,4,10,12) 67.2894 -DE/DX = 0.0 ! ! D24 D(15,4,10,13) -54.0326 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 177.5768 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) 22.5775 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -41.3666 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) 163.6341 -DE/DX = 0.0 ! ! D29 D(10,4,15,1) 65.2112 -DE/DX = 0.0 ! ! D30 D(10,4,15,16) -89.7881 -DE/DX = 0.0 ! ! D31 D(1,7,13,10) -65.2112 -DE/DX = 0.0 ! ! D32 D(1,7,13,14) 89.7881 -DE/DX = 0.0 ! ! D33 D(8,7,13,10) -177.5768 -DE/DX = 0.0 ! ! D34 D(8,7,13,14) -22.5775 -DE/DX = 0.0 ! ! D35 D(9,7,13,10) 41.3666 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -163.6341 -DE/DX = 0.0 ! ! D37 D(4,10,13,7) 65.22 -DE/DX = 0.0 ! ! D38 D(4,10,13,14) -89.7759 -DE/DX = 0.0 ! ! D39 D(11,10,13,7) 177.6196 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 22.6236 -DE/DX = 0.0 ! ! D41 D(12,10,13,7) -41.3849 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 07:34:22 2016.