Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3276. 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 27-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair reoptimize.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31+g(d) geom=connectivity genchk ---------------------------------------------------------------- 1/5=1,10=4,14=-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=11,11=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=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=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=1,14=-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: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 67 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. 134 basis functions, 232 primitive gaussians, 134 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= 134 RedAO= T EigKep= 3.60D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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) = -234.564872328 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 134 NOA= 23 NOB= 23 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.39333913D+02 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=61393616. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 9.46D-15 3.70D-09 XBig12= 1.11D-01 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.46D-15 3.70D-09 XBig12= 2.05D-02 5.78D-02. 24 vectors produced by pass 2 Test12= 9.46D-15 3.70D-09 XBig12= 5.90D-04 4.44D-03. 24 vectors produced by pass 3 Test12= 9.46D-15 3.70D-09 XBig12= 8.09D-06 5.06D-04. 24 vectors produced by pass 4 Test12= 9.46D-15 3.70D-09 XBig12= 4.35D-08 3.96D-05. 24 vectors produced by pass 5 Test12= 9.46D-15 3.70D-09 XBig12= 6.77D-11 1.50D-06. 11 vectors produced by pass 6 Test12= 9.46D-15 3.70D-09 XBig12= 1.81D-13 1.28D-07. 2 vectors produced by pass 7 Test12= 9.46D-15 3.70D-09 XBig12= 5.45D-15 1.98D-08. 1 vectors produced by pass 8 Test12= 9.46D-15 3.70D-09 XBig12= 2.56D-16 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 158 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) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19023 -10.19022 -10.19021 -10.19021 -10.17563 Alpha occ. eigenvalues -- -10.17563 -0.82036 -0.76472 -0.70840 -0.64296 Alpha occ. eigenvalues -- -0.56598 -0.55465 -0.48402 -0.46340 -0.44500 Alpha occ. eigenvalues -- -0.41553 -0.38308 -0.37263 -0.36838 -0.36094 Alpha occ. eigenvalues -- -0.34716 -0.26173 -0.21026 Alpha virt. eigenvalues -- -0.01817 0.01736 0.01939 0.02042 0.02162 Alpha virt. eigenvalues -- 0.03393 0.04854 0.06512 0.06811 0.07560 Alpha virt. eigenvalues -- 0.08065 0.08501 0.09663 0.10062 0.10507 Alpha virt. eigenvalues -- 0.10522 0.11248 0.11650 0.15208 0.15327 Alpha virt. eigenvalues -- 0.16293 0.16378 0.16599 0.19044 0.19485 Alpha virt. eigenvalues -- 0.19755 0.20691 0.21998 0.25765 0.28340 Alpha virt. eigenvalues -- 0.28662 0.30715 0.32707 0.32835 0.32897 Alpha virt. eigenvalues -- 0.33538 0.34410 0.38945 0.39205 0.39259 Alpha virt. eigenvalues -- 0.42086 0.60315 0.61272 0.61822 0.62157 Alpha virt. eigenvalues -- 0.68594 0.71441 0.72142 0.72394 0.74291 Alpha virt. eigenvalues -- 0.77848 0.80577 0.82773 0.84493 0.85051 Alpha virt. eigenvalues -- 0.87959 0.89122 0.92964 0.94329 0.97471 Alpha virt. eigenvalues -- 0.99465 1.01500 1.02306 1.09958 1.10106 Alpha virt. eigenvalues -- 1.10805 1.12951 1.13667 1.20575 1.22901 Alpha virt. eigenvalues -- 1.24603 1.25163 1.38785 1.39054 1.47234 Alpha virt. eigenvalues -- 1.53640 1.55641 1.58169 1.73952 1.74337 Alpha virt. eigenvalues -- 1.74700 1.79173 1.83625 1.90871 2.02041 Alpha virt. eigenvalues -- 2.05124 2.08626 2.08994 2.11090 2.12216 Alpha virt. eigenvalues -- 2.27274 2.28240 2.30226 2.30480 2.32397 Alpha virt. eigenvalues -- 2.32924 2.33341 2.50281 2.57436 2.60234 Alpha virt. eigenvalues -- 2.60910 2.78680 2.82935 2.88120 2.90004 Alpha virt. eigenvalues -- 4.23583 4.29949 4.34373 4.46365 4.46539 Alpha virt. eigenvalues -- 4.55096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.984497 0.382133 0.389463 -0.303738 0.021479 0.024389 2 H 0.382133 0.510818 -0.034620 0.021485 -0.000201 -0.000084 3 H 0.389463 -0.034620 0.517420 0.024387 -0.000084 0.003207 4 C -0.303738 0.021485 0.024387 5.984466 0.382091 0.389489 5 H 0.021479 -0.000201 -0.000084 0.382091 0.510842 -0.034622 6 H 0.024389 -0.000084 0.003207 0.389489 -0.034622 0.517417 7 C 0.446046 -0.036935 -0.046463 -0.286338 0.012810 0.008264 8 H -0.036952 -0.000330 -0.001775 0.012810 -0.000001 -0.000044 9 H -0.046452 -0.001776 0.001778 0.008264 -0.000044 -0.000048 10 C -0.286479 0.012814 0.008263 0.446046 -0.036952 -0.046452 11 H 0.012814 -0.000001 -0.000044 -0.036935 -0.000330 -0.001776 12 H 0.008263 -0.000044 -0.000048 -0.046463 -0.001775 0.001778 13 C -0.142683 -0.001122 -0.004961 -0.143007 -0.001097 -0.004953 14 H 0.000832 -0.000037 0.000400 0.000834 -0.000037 0.000400 15 C 0.221651 -0.050254 -0.074325 0.221826 -0.050230 -0.074351 16 H -0.046410 -0.006302 0.004957 -0.046424 -0.006303 0.004957 7 8 9 10 11 12 1 C 0.446046 -0.036952 -0.046452 -0.286479 0.012814 0.008263 2 H -0.036935 -0.000330 -0.001776 0.012814 -0.000001 -0.000044 3 H -0.046463 -0.001775 0.001778 0.008263 -0.000044 -0.000048 4 C -0.286338 0.012810 0.008264 0.446046 -0.036935 -0.046463 5 H 0.012810 -0.000001 -0.000044 -0.036952 -0.000330 -0.001775 6 H 0.008264 -0.000044 -0.000048 -0.046452 -0.001776 0.001778 7 C 5.984466 0.382091 0.389489 -0.303738 0.021485 0.024387 8 H 0.382091 0.510842 -0.034622 0.021479 -0.000201 -0.000084 9 H 0.389489 -0.034622 0.517417 0.024389 -0.000084 0.003207 10 C -0.303738 0.021479 0.024389 5.984497 0.382133 0.389463 11 H 0.021485 -0.000201 -0.000084 0.382133 0.510818 -0.034620 12 H 0.024387 -0.000084 0.003207 0.389463 -0.034620 0.517420 13 C 0.221826 -0.050230 -0.074351 0.221651 -0.050254 -0.074325 14 H -0.046424 -0.006303 0.004957 -0.046410 -0.006302 0.004957 15 C -0.143007 -0.001097 -0.004953 -0.142683 -0.001122 -0.004961 16 H 0.000834 -0.000037 0.000400 0.000832 -0.000037 0.000400 13 14 15 16 1 C -0.142683 0.000832 0.221651 -0.046410 2 H -0.001122 -0.000037 -0.050254 -0.006302 3 H -0.004961 0.000400 -0.074325 0.004957 4 C -0.143007 0.000834 0.221826 -0.046424 5 H -0.001097 -0.000037 -0.050230 -0.006303 6 H -0.004953 0.000400 -0.074351 0.004957 7 C 0.221826 -0.046424 -0.143007 0.000834 8 H -0.050230 -0.006303 -0.001097 -0.000037 9 H -0.074351 0.004957 -0.004953 0.000400 10 C 0.221651 -0.046410 -0.142683 0.000832 11 H -0.050254 -0.006302 -0.001122 -0.000037 12 H -0.074325 0.004957 -0.004961 0.000400 13 C 5.346221 0.373402 0.129764 0.000403 14 H 0.373402 0.549187 0.000403 -0.000003 15 C 0.129764 0.000403 5.346221 0.373402 16 H 0.000403 -0.000003 0.373402 0.549187 Mulliken charges: 1 1 C -0.628852 2 H 0.204455 3 H 0.212445 4 C -0.628791 5 H 0.204453 6 H 0.212429 7 C -0.628791 8 H 0.204453 9 H 0.212429 10 C -0.628852 11 H 0.204455 12 H 0.212445 13 C 0.253717 14 H 0.170144 15 C 0.253717 16 H 0.170144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211952 4 C -0.211909 7 C -0.211909 10 C -0.211952 13 C 0.423862 15 C 0.423862 APT charges: 1 1 C -1.063489 2 H 0.525650 3 H 0.400695 4 C -1.063420 5 H 0.525622 6 H 0.400708 7 C -1.063420 8 H 0.525622 9 H 0.400708 10 C -1.063489 11 H 0.525650 12 H 0.400695 13 C -0.181462 14 H 0.455696 15 C -0.181462 16 H 0.455696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.137144 4 C -0.137090 7 C -0.137090 10 C -0.137144 13 C 0.274234 15 C 0.274234 Electronic spatial extent (au): = 571.0056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2415 YY= -44.9917 ZZ= -37.1505 XY= 0.2485 XZ= 0.0710 YZ= -2.4995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2197 YY= -5.5305 ZZ= 2.3107 XY= 0.2485 XZ= 0.0710 YZ= -2.4995 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= -324.3966 YYYY= -428.1417 ZZZZ= -98.8310 XXXY= 0.9075 XXXZ= 0.4626 YYYX= 2.0515 YYYZ= -22.0412 ZZZX= 0.1331 ZZZY= -8.6370 XXYY= -118.6775 XXZZ= -73.0193 YYZZ= -79.6117 XXYZ= -6.6298 YYXZ= 0.2114 ZZXY= 0.1814 N-N= 2.317577955774D+02 E-N=-1.005481382789D+03 KE= 2.324985612023D+02 Symmetry AG KE= 1.147481139052D+02 Symmetry AU KE= 1.177504472972D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.297 -0.628 151.694 0.145 -3.760 85.727 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 -0.004100078 0.005442784 0.002914133 2 1 -0.008140920 -0.004018610 0.002903907 3 1 -0.001143974 0.001038262 -0.009447664 4 6 0.003617858 0.005527167 0.002886028 5 1 0.008340357 -0.003545584 0.002923876 6 1 0.001097080 0.001127043 -0.009438905 7 6 -0.003617858 -0.005527167 -0.002886028 8 1 -0.008340357 0.003545584 -0.002923876 9 1 -0.001097080 -0.001127043 0.009438905 10 6 0.004100078 -0.005442784 -0.002914133 11 1 0.008140920 0.004018610 -0.002903907 12 1 0.001143974 -0.001038262 0.009447664 13 6 -0.000282499 0.009094130 0.002987759 14 1 -0.000084217 0.003055694 -0.009956780 15 6 0.000282499 -0.009094130 -0.002987759 16 1 0.000084217 -0.003055694 0.009956780 ------------------------------------------------------------------- Cartesian Forces: Max 0.009956780 RMS 0.005290856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014804518 RMS 0.004581831 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 --- -0.03787 0.00492 0.00785 0.00989 0.01181 Eigenvalues --- 0.01530 0.02523 0.02606 0.03837 0.03943 Eigenvalues --- 0.04148 0.04260 0.05311 0.05356 0.05416 Eigenvalues --- 0.05592 0.05662 0.05824 0.06099 0.06837 Eigenvalues --- 0.06953 0.07250 0.08268 0.10815 0.11894 Eigenvalues --- 0.13633 0.14484 0.15306 0.37675 0.37917 Eigenvalues --- 0.38053 0.38177 0.38193 0.38296 0.38305 Eigenvalues --- 0.38596 0.38653 0.38716 0.38954 0.45485 Eigenvalues --- 0.49023 0.51854 Eigenvectors required to have negative eigenvalues: R3 R7 D33 D25 D39 1 0.56518 -0.56518 0.11402 0.11402 0.11331 D10 D11 D40 D34 D26 1 0.11331 0.11119 0.11119 0.11076 0.11076 RFO step: Lambda0=0.000000000D+00 Lambda=-4.79181887D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01756141 RMS(Int)= 0.00033466 Iteration 2 RMS(Cart)= 0.00023966 RMS(Int)= 0.00017629 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017629 ClnCor: largest displacement from symmetrization is 3.19D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00944 0.00000 0.02456 0.02456 2.05788 R2 2.03001 0.00954 0.00000 0.02505 0.02505 2.05507 R3 3.81845 0.00318 0.00000 -0.02216 -0.02216 3.79629 R4 2.62529 0.01480 0.00000 0.03103 0.03103 2.65632 R5 2.03333 0.00945 0.00000 0.02456 0.02456 2.05788 R6 2.03001 0.00953 0.00000 0.02500 0.02500 2.05501 R7 3.81845 0.00318 0.00000 -0.02216 -0.02216 3.79629 R8 2.62529 0.01475 0.00000 0.03083 0.03083 2.65612 R9 2.03333 0.00945 0.00000 0.02456 0.02456 2.05788 R10 2.03001 0.00953 0.00000 0.02500 0.02500 2.05501 R11 2.62529 0.01475 0.00000 0.03083 0.03083 2.65612 R12 2.03333 0.00944 0.00000 0.02456 0.02456 2.05788 R13 2.03001 0.00954 0.00000 0.02505 0.02505 2.05507 R14 2.62529 0.01480 0.00000 0.03103 0.03103 2.65632 R15 2.03307 0.01035 0.00000 0.02656 0.02656 2.05962 R16 2.03307 0.01035 0.00000 0.02656 0.02656 2.05962 A1 1.98658 -0.00041 0.00000 -0.01144 -0.01183 1.97475 A2 1.75520 0.00069 0.00000 0.01951 0.01954 1.77474 A3 2.07710 0.00019 0.00000 -0.00646 -0.00689 2.07020 A4 1.68297 0.00002 0.00000 0.01151 0.01159 1.69457 A5 2.07487 -0.00037 0.00000 -0.00828 -0.00861 2.06626 A6 1.77751 0.00033 0.00000 0.01550 0.01546 1.79297 A7 1.98658 -0.00041 0.00000 -0.01139 -0.01175 1.97482 A8 1.75520 0.00063 0.00000 0.01880 0.01883 1.77404 A9 2.07710 0.00019 0.00000 -0.00634 -0.00675 2.07035 A10 1.68297 -0.00002 0.00000 0.01093 0.01100 1.69397 A11 2.07487 -0.00035 0.00000 -0.00774 -0.00806 2.06681 A12 1.77751 0.00037 0.00000 0.01551 0.01547 1.79298 A13 1.75520 0.00063 0.00000 0.01880 0.01883 1.77404 A14 1.68297 -0.00002 0.00000 0.01093 0.01100 1.69397 A15 1.77751 0.00037 0.00000 0.01551 0.01547 1.79298 A16 1.98658 -0.00041 0.00000 -0.01139 -0.01175 1.97482 A17 2.07710 0.00019 0.00000 -0.00634 -0.00675 2.07035 A18 2.07487 -0.00035 0.00000 -0.00774 -0.00806 2.06681 A19 1.75520 0.00069 0.00000 0.01951 0.01954 1.77474 A20 1.68297 0.00002 0.00000 0.01151 0.01159 1.69457 A21 1.77751 0.00033 0.00000 0.01550 0.01546 1.79297 A22 1.98658 -0.00041 0.00000 -0.01144 -0.01183 1.97475 A23 2.07710 0.00019 0.00000 -0.00646 -0.00689 2.07020 A24 2.07487 -0.00037 0.00000 -0.00828 -0.00861 2.06626 A25 2.10328 0.00044 0.00000 -0.00051 -0.00090 2.10238 A26 2.06280 -0.00037 0.00000 -0.00714 -0.00744 2.05536 A27 2.06280 -0.00033 0.00000 -0.00686 -0.00716 2.05564 A28 2.10328 0.00044 0.00000 -0.00051 -0.00090 2.10238 A29 2.06280 -0.00033 0.00000 -0.00686 -0.00716 2.05564 A30 2.06280 -0.00037 0.00000 -0.00714 -0.00744 2.05536 D1 -1.03377 0.00038 0.00000 -0.00051 -0.00041 -1.03418 D2 0.98649 0.00009 0.00000 -0.00546 -0.00542 0.98107 D3 3.10443 -0.00019 0.00000 -0.00617 -0.00617 3.09826 D4 0.98649 0.00010 0.00000 -0.00521 -0.00516 0.98133 D5 3.00675 -0.00019 0.00000 -0.01015 -0.01017 2.99658 D6 -1.15850 -0.00047 0.00000 -0.01086 -0.01092 -1.16942 D7 3.10443 -0.00019 0.00000 -0.00629 -0.00630 3.09813 D8 -1.15850 -0.00049 0.00000 -0.01124 -0.01131 -1.16980 D9 0.95944 -0.00077 0.00000 -0.01195 -0.01205 0.94739 D10 -3.10268 -0.00024 0.00000 -0.00107 -0.00095 -3.10363 D11 -0.31532 -0.00113 0.00000 -0.04813 -0.04798 -0.36331 D12 0.62462 0.00099 0.00000 0.05070 0.05055 0.67517 D13 -2.87120 0.00010 0.00000 0.00364 0.00352 -2.86769 D14 -1.19504 0.00090 0.00000 0.03023 0.03022 -1.16481 D15 1.59232 0.00000 0.00000 -0.01684 -0.01681 1.57551 D16 1.03377 -0.00038 0.00000 0.00051 0.00041 1.03418 D17 -0.98649 -0.00010 0.00000 0.00521 0.00516 -0.98133 D18 -3.10443 0.00019 0.00000 0.00629 0.00630 -3.09813 D19 -0.98649 -0.00009 0.00000 0.00546 0.00542 -0.98107 D20 -3.00675 0.00019 0.00000 0.01015 0.01017 -2.99658 D21 1.15850 0.00049 0.00000 0.01124 0.01131 1.16980 D22 -3.10443 0.00019 0.00000 0.00617 0.00617 -3.09826 D23 1.15850 0.00047 0.00000 0.01086 0.01092 1.16942 D24 -0.95944 0.00077 0.00000 0.01195 0.01205 -0.94739 D25 3.10268 0.00022 0.00000 0.00026 0.00015 3.10283 D26 0.31532 0.00111 0.00000 0.04727 0.04713 0.36245 D27 -0.62462 -0.00096 0.00000 -0.05019 -0.05005 -0.67467 D28 2.87120 -0.00007 0.00000 -0.00318 -0.00307 2.86813 D29 1.19504 -0.00088 0.00000 -0.03022 -0.03022 1.16482 D30 -1.59232 0.00001 0.00000 0.01678 0.01676 -1.57557 D31 -1.19504 0.00088 0.00000 0.03022 0.03022 -1.16482 D32 1.59232 -0.00001 0.00000 -0.01678 -0.01676 1.57557 D33 -3.10268 -0.00022 0.00000 -0.00026 -0.00015 -3.10283 D34 -0.31532 -0.00111 0.00000 -0.04727 -0.04713 -0.36245 D35 0.62462 0.00096 0.00000 0.05019 0.05005 0.67467 D36 -2.87120 0.00007 0.00000 0.00318 0.00307 -2.86813 D37 1.19504 -0.00090 0.00000 -0.03023 -0.03022 1.16481 D38 -1.59232 0.00000 0.00000 0.01684 0.01681 -1.57551 D39 3.10268 0.00024 0.00000 0.00107 0.00095 3.10363 D40 0.31532 0.00113 0.00000 0.04813 0.04798 0.36331 D41 -0.62462 -0.00099 0.00000 -0.05070 -0.05055 -0.67517 D42 2.87120 -0.00010 0.00000 -0.00364 -0.00352 2.86769 Item Value Threshold Converged? Maximum Force 0.014805 0.000450 NO RMS Force 0.004582 0.000300 NO Maximum Displacement 0.041136 0.001800 NO RMS Displacement 0.017489 0.001200 NO Predicted change in Energy=-2.493090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192496 -0.994564 -0.293835 2 1 0 -2.109327 -1.385000 0.145333 3 1 0 -1.274730 -0.811464 -1.362645 4 6 0 1.246735 -0.926334 -0.291761 5 1 0 2.183281 -1.264242 0.149359 6 1 0 1.320783 -0.738233 -1.360271 7 6 0 -1.246735 0.926334 0.291761 8 1 0 -2.183281 1.264242 -0.149359 9 1 0 -1.320783 0.738233 1.360271 10 6 0 1.192496 0.994564 0.293835 11 1 0 2.109327 1.385000 -0.145333 12 1 0 1.274730 0.811464 1.362645 13 6 0 -0.040129 1.438873 -0.215198 14 1 0 -0.051397 1.865928 -1.217890 15 6 0 0.040129 -1.438873 0.215198 16 1 0 0.051397 -1.865928 1.217890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088985 0.000000 3 H 1.087494 1.816451 0.000000 4 C 2.440185 3.415344 2.741856 0.000000 5 H 3.415408 4.294307 3.801185 1.088984 0.000000 6 H 2.742182 3.801422 2.596548 1.087465 1.816472 7 C 2.008909 2.471390 2.399539 3.160738 4.072334 8 H 2.470776 2.666607 2.570230 4.072334 5.054634 9 H 2.398981 2.570213 3.133362 3.477376 4.213630 10 C 3.160723 4.072641 3.477480 2.008909 2.470776 11 H 4.072641 5.055138 4.214041 2.471390 2.666607 12 H 3.477480 4.214041 4.069503 2.399539 2.570230 13 C 2.693650 3.519349 2.811564 2.693712 3.518989 14 H 3.215338 4.081910 2.947190 3.215523 4.081803 15 C 1.405663 2.151265 2.147577 1.405561 2.151263 16 H 2.142862 2.459755 3.087017 2.142596 2.459414 6 7 8 9 10 6 H 0.000000 7 C 3.477376 0.000000 8 H 4.213630 1.088984 0.000000 9 H 4.069297 1.087465 1.816472 0.000000 10 C 2.398981 2.440185 3.415408 2.742182 0.000000 11 H 2.570213 3.415344 4.294307 3.801422 1.088985 12 H 3.133362 2.741856 3.801185 2.596548 1.087494 13 C 2.811239 1.405561 2.151263 2.147807 1.405663 14 H 2.946999 2.142596 2.459414 3.087063 2.142862 15 C 2.147807 2.693712 3.518989 2.811239 2.693650 16 H 3.087063 3.215523 4.081803 2.946999 3.215338 11 12 13 14 15 11 H 0.000000 12 H 1.816451 0.000000 13 C 2.151265 2.147577 0.000000 14 H 2.459755 3.087017 1.089905 0.000000 15 C 3.519349 2.811564 2.910860 3.603308 0.000000 16 H 4.081910 2.947190 3.603308 4.457616 1.089905 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 -1.192496 -0.994564 -0.293835 2 1 0 -2.109327 -1.385000 0.145333 3 1 0 -1.274730 -0.811464 -1.362645 4 6 0 1.246735 -0.926334 -0.291761 5 1 0 2.183281 -1.264242 0.149359 6 1 0 1.320783 -0.738233 -1.360271 7 6 0 -1.246735 0.926334 0.291761 8 1 0 -2.183281 1.264242 -0.149359 9 1 0 -1.320783 0.738233 1.360271 10 6 0 1.192496 0.994564 0.293835 11 1 0 2.109327 1.385000 -0.145333 12 1 0 1.274730 0.811464 1.362645 13 6 0 -0.040129 1.438873 -0.215198 14 1 0 -0.051397 1.865928 -1.217890 15 6 0 0.040129 -1.438873 0.215198 16 1 0 0.051397 -1.865928 1.217890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4981739 4.0001081 2.4337108 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 67 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7920170238 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= 134 RedAO= T EigKep= 3.82D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair reoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000479 -0.000029 0.000029 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (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) (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) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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) = -234.567433213 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0103 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 -0.000321166 0.001154900 0.000594817 2 1 -0.000405087 -0.000285797 0.000092020 3 1 -0.000169708 -0.000085884 -0.000495727 4 6 0.000240075 0.001152501 0.000584308 5 1 0.000402198 -0.000296019 0.000075886 6 1 0.000152232 -0.000096593 -0.000505881 7 6 -0.000240075 -0.001152501 -0.000584308 8 1 -0.000402198 0.000296019 -0.000075886 9 1 -0.000152232 0.000096593 0.000505881 10 6 0.000321166 -0.001154900 -0.000594817 11 1 0.000405087 0.000285797 -0.000092020 12 1 0.000169708 0.000085884 0.000495727 13 6 -0.000031055 0.001417410 0.000738151 14 1 0.000011812 -0.000106011 -0.000639846 15 6 0.000031055 -0.001417410 -0.000738151 16 1 -0.000011812 0.000106011 0.000639846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417410 RMS 0.000561748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938931 RMS 0.000277865 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 --- -0.03786 0.00492 0.00859 0.01020 0.01181 Eigenvalues --- 0.01550 0.02523 0.02606 0.03836 0.03942 Eigenvalues --- 0.04146 0.04265 0.05310 0.05368 0.05414 Eigenvalues --- 0.05590 0.05660 0.05823 0.06102 0.06834 Eigenvalues --- 0.06951 0.07248 0.08302 0.10810 0.11880 Eigenvalues --- 0.13623 0.14482 0.15299 0.37674 0.37917 Eigenvalues --- 0.37928 0.38177 0.38193 0.38283 0.38305 Eigenvalues --- 0.38471 0.38596 0.38653 0.38953 0.45482 Eigenvalues --- 0.49022 0.51182 Eigenvectors required to have negative eigenvalues: R3 R7 D33 D25 D39 1 0.56674 -0.56674 0.11233 0.11233 0.11157 D10 D40 D11 D34 D26 1 0.11157 0.10924 0.10924 0.10885 0.10885 RFO step: Lambda0=0.000000000D+00 Lambda=-1.06749294D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512590 RMS(Int)= 0.00005411 Iteration 2 RMS(Cart)= 0.00003906 RMS(Int)= 0.00003877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003877 ClnCor: largest displacement from symmetrization is 2.99D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 0.00047 0.00000 0.00195 0.00195 2.05984 R2 2.05507 0.00049 0.00000 0.00204 0.00204 2.05710 R3 3.79629 -0.00015 0.00000 -0.03970 -0.03970 3.75658 R4 2.65632 0.00094 0.00000 0.00481 0.00481 2.66113 R5 2.05788 0.00047 0.00000 0.00195 0.00195 2.05983 R6 2.05501 0.00049 0.00000 0.00203 0.00203 2.05704 R7 3.79629 -0.00015 0.00000 -0.03970 -0.03970 3.75658 R8 2.65612 0.00094 0.00000 0.00480 0.00480 2.66093 R9 2.05788 0.00047 0.00000 0.00195 0.00195 2.05983 R10 2.05501 0.00049 0.00000 0.00203 0.00203 2.05704 R11 2.65612 0.00094 0.00000 0.00480 0.00480 2.66093 R12 2.05788 0.00047 0.00000 0.00195 0.00195 2.05984 R13 2.05507 0.00049 0.00000 0.00204 0.00204 2.05710 R14 2.65632 0.00094 0.00000 0.00481 0.00481 2.66113 R15 2.05962 0.00055 0.00000 0.00177 0.00177 2.06140 R16 2.05962 0.00055 0.00000 0.00177 0.00177 2.06140 A1 1.97475 -0.00007 0.00000 -0.00528 -0.00536 1.96939 A2 1.77474 0.00008 0.00000 0.00568 0.00568 1.78043 A3 2.07020 0.00000 0.00000 -0.00446 -0.00453 2.06568 A4 1.69457 0.00005 0.00000 0.00818 0.00818 1.70275 A5 2.06626 -0.00006 0.00000 -0.00322 -0.00332 2.06293 A6 1.79297 0.00008 0.00000 0.00749 0.00750 1.80048 A7 1.97482 -0.00007 0.00000 -0.00524 -0.00532 1.96951 A8 1.77404 0.00009 0.00000 0.00574 0.00575 1.77978 A9 2.07035 0.00000 0.00000 -0.00444 -0.00451 2.06584 A10 1.69397 0.00005 0.00000 0.00818 0.00818 1.70215 A11 2.06681 -0.00006 0.00000 -0.00320 -0.00330 2.06351 A12 1.79298 0.00008 0.00000 0.00735 0.00736 1.80034 A13 1.77404 0.00009 0.00000 0.00574 0.00575 1.77978 A14 1.69397 0.00005 0.00000 0.00818 0.00818 1.70215 A15 1.79298 0.00008 0.00000 0.00735 0.00736 1.80034 A16 1.97482 -0.00007 0.00000 -0.00524 -0.00532 1.96951 A17 2.07035 0.00000 0.00000 -0.00444 -0.00451 2.06584 A18 2.06681 -0.00006 0.00000 -0.00320 -0.00330 2.06351 A19 1.77474 0.00008 0.00000 0.00568 0.00568 1.78043 A20 1.69457 0.00005 0.00000 0.00818 0.00818 1.70275 A21 1.79297 0.00008 0.00000 0.00749 0.00750 1.80048 A22 1.97475 -0.00007 0.00000 -0.00528 -0.00536 1.96939 A23 2.07020 0.00000 0.00000 -0.00446 -0.00453 2.06568 A24 2.06626 -0.00006 0.00000 -0.00322 -0.00332 2.06293 A25 2.10238 0.00003 0.00000 -0.00300 -0.00311 2.09928 A26 2.05536 -0.00006 0.00000 -0.00235 -0.00240 2.05296 A27 2.05564 -0.00006 0.00000 -0.00234 -0.00240 2.05324 A28 2.10238 0.00003 0.00000 -0.00300 -0.00311 2.09928 A29 2.05564 -0.00006 0.00000 -0.00234 -0.00240 2.05324 A30 2.05536 -0.00006 0.00000 -0.00235 -0.00240 2.05296 D1 -1.03418 0.00002 0.00000 -0.00249 -0.00248 -1.03666 D2 0.98107 -0.00002 0.00000 -0.00428 -0.00429 0.97678 D3 3.09826 -0.00004 0.00000 -0.00283 -0.00283 3.09543 D4 0.98133 -0.00002 0.00000 -0.00432 -0.00433 0.97700 D5 2.99658 -0.00006 0.00000 -0.00611 -0.00614 2.99044 D6 -1.16942 -0.00008 0.00000 -0.00466 -0.00468 -1.17409 D7 3.09813 -0.00004 0.00000 -0.00285 -0.00285 3.09528 D8 -1.16980 -0.00008 0.00000 -0.00464 -0.00466 -1.17446 D9 0.94739 -0.00010 0.00000 -0.00319 -0.00320 0.94419 D10 -3.10363 0.00002 0.00000 0.00333 0.00335 -3.10028 D11 -0.36331 -0.00023 0.00000 -0.01829 -0.01826 -0.38156 D12 0.67517 0.00025 0.00000 0.02654 0.02651 0.70168 D13 -2.86769 0.00000 0.00000 0.00493 0.00491 -2.86278 D14 -1.16481 0.00017 0.00000 0.01330 0.01329 -1.15152 D15 1.57551 -0.00008 0.00000 -0.00831 -0.00831 1.56720 D16 1.03418 -0.00002 0.00000 0.00249 0.00248 1.03666 D17 -0.98133 0.00002 0.00000 0.00432 0.00433 -0.97700 D18 -3.09813 0.00004 0.00000 0.00285 0.00285 -3.09528 D19 -0.98107 0.00002 0.00000 0.00428 0.00429 -0.97678 D20 -2.99658 0.00006 0.00000 0.00611 0.00614 -2.99044 D21 1.16980 0.00008 0.00000 0.00464 0.00466 1.17446 D22 -3.09826 0.00004 0.00000 0.00283 0.00283 -3.09543 D23 1.16942 0.00008 0.00000 0.00466 0.00468 1.17409 D24 -0.94739 0.00010 0.00000 0.00319 0.00320 -0.94419 D25 3.10283 -0.00002 0.00000 -0.00342 -0.00344 3.09940 D26 0.36245 0.00023 0.00000 0.01819 0.01816 0.38061 D27 -0.67467 -0.00025 0.00000 -0.02655 -0.02651 -0.70118 D28 2.86813 0.00000 0.00000 -0.00493 -0.00491 2.86322 D29 1.16482 -0.00017 0.00000 -0.01338 -0.01337 1.15145 D30 -1.57557 0.00008 0.00000 0.00823 0.00823 -1.56734 D31 -1.16482 0.00017 0.00000 0.01338 0.01337 -1.15145 D32 1.57557 -0.00008 0.00000 -0.00823 -0.00823 1.56734 D33 -3.10283 0.00002 0.00000 0.00342 0.00344 -3.09940 D34 -0.36245 -0.00023 0.00000 -0.01819 -0.01816 -0.38061 D35 0.67467 0.00025 0.00000 0.02655 0.02651 0.70118 D36 -2.86813 0.00000 0.00000 0.00493 0.00491 -2.86322 D37 1.16481 -0.00017 0.00000 -0.01330 -0.01329 1.15152 D38 -1.57551 0.00008 0.00000 0.00831 0.00831 -1.56720 D39 3.10363 -0.00002 0.00000 -0.00333 -0.00335 3.10028 D40 0.36331 0.00023 0.00000 0.01829 0.01826 0.38156 D41 -0.67517 -0.00025 0.00000 -0.02654 -0.02651 -0.70168 D42 2.86769 0.00000 0.00000 -0.00493 -0.00491 2.86278 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.019267 0.001800 NO RMS Displacement 0.005119 0.001200 NO Predicted change in Energy=-5.390144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193861 -0.984368 -0.291208 2 1 0 -2.109627 -1.381318 0.146904 3 1 0 -1.279159 -0.809522 -1.362256 4 6 0 1.247614 -0.916164 -0.289165 5 1 0 2.183454 -1.260626 0.150928 6 1 0 1.325189 -0.736125 -1.359903 7 6 0 -1.247614 0.916164 0.289165 8 1 0 -2.183454 1.260626 -0.150928 9 1 0 -1.325189 0.736125 1.359903 10 6 0 1.193861 0.984368 0.291208 11 1 0 2.109627 1.381318 -0.146904 12 1 0 1.279159 0.809522 1.362256 13 6 0 -0.040162 1.438667 -0.212634 14 1 0 -0.051332 1.862279 -1.217805 15 6 0 0.040162 -1.438667 0.212634 16 1 0 0.051332 -1.862279 1.217805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090018 0.000000 3 H 1.088573 1.814991 0.000000 4 C 2.442428 3.417249 2.747267 0.000000 5 H 3.417318 4.294779 3.805642 1.090016 0.000000 6 H 2.747608 3.805878 2.605383 1.088537 1.815029 7 C 1.987899 2.457992 2.388761 3.149293 4.065680 8 H 2.457432 2.659704 2.563315 4.065680 5.051507 9 H 2.388203 2.563255 3.130702 3.474018 4.214169 10 C 3.149023 4.065750 3.473876 1.987899 2.457432 11 H 4.065750 5.051790 4.214348 2.457992 2.659704 12 H 3.473876 4.214348 4.072992 2.388761 2.563315 13 C 2.684826 3.516285 2.812667 2.685041 3.516082 14 H 3.204271 4.076755 2.943968 3.204586 4.076792 15 C 1.408211 2.151558 2.148653 1.408102 2.151559 16 H 2.144377 2.459247 3.087915 2.144104 2.458894 6 7 8 9 10 6 H 0.000000 7 C 3.474018 0.000000 8 H 4.214169 1.090016 0.000000 9 H 4.073006 1.088537 1.815029 0.000000 10 C 2.388203 2.442428 3.417318 2.747608 0.000000 11 H 2.563255 3.417249 4.294779 3.805878 1.090018 12 H 3.130702 2.747267 3.805642 2.605383 1.088573 13 C 2.812496 1.408102 2.151559 2.148891 1.408211 14 H 2.943927 2.144104 2.458894 3.087963 2.144377 15 C 2.148891 2.685041 3.516082 2.812496 2.684826 16 H 3.087963 3.204586 4.076792 2.943927 3.204271 11 12 13 14 15 11 H 0.000000 12 H 1.814991 0.000000 13 C 2.151558 2.148653 0.000000 14 H 2.459247 3.087915 1.090844 0.000000 15 C 3.516285 2.812667 2.909699 3.598717 0.000000 16 H 4.076755 2.943968 3.598717 4.451411 1.090844 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 -1.193861 -0.984368 -0.291208 2 1 0 -2.109627 -1.381318 0.146904 3 1 0 -1.279159 -0.809522 -1.362256 4 6 0 1.247614 -0.916164 -0.289165 5 1 0 2.183454 -1.260626 0.150928 6 1 0 1.325189 -0.736125 -1.359903 7 6 0 -1.247614 0.916164 0.289165 8 1 0 -2.183454 1.260626 -0.150928 9 1 0 -1.325189 0.736125 1.359903 10 6 0 1.193861 0.984368 0.291208 11 1 0 2.109627 1.381318 -0.146904 12 1 0 1.279159 0.809522 1.362256 13 6 0 -0.040162 1.438667 -0.212634 14 1 0 -0.051332 1.862279 -1.217805 15 6 0 0.040162 -1.438667 0.212634 16 1 0 0.051332 -1.862279 1.217805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4943367 4.0362045 2.4438577 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 67 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0539933589 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= 134 RedAO= T EigKep= 3.81D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair reoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 -0.000010 -0.000002 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) (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) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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) = -234.567497333 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0104 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 -0.000113861 0.000230598 0.000070565 2 1 0.000006434 0.000012975 -0.000009075 3 1 -0.000040838 -0.000024749 0.000022345 4 6 0.000103833 0.000234321 0.000066203 5 1 -0.000024345 -0.000020888 -0.000027146 6 1 0.000021193 -0.000045242 0.000010161 7 6 -0.000103833 -0.000234321 -0.000066203 8 1 0.000024345 0.000020888 0.000027146 9 1 -0.000021193 0.000045242 -0.000010161 10 6 0.000113861 -0.000230598 -0.000070565 11 1 -0.000006434 -0.000012975 0.000009075 12 1 0.000040838 0.000024749 -0.000022345 13 6 0.000010239 0.000223335 0.000027457 14 1 0.000011023 -0.000074278 0.000004709 15 6 -0.000010239 -0.000223335 -0.000027457 16 1 -0.000011023 0.000074278 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234321 RMS 0.000092427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130932 RMS 0.000037192 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 --- -0.03785 0.00492 0.00696 0.00982 0.01181 Eigenvalues --- 0.01543 0.02522 0.02606 0.03834 0.03941 Eigenvalues --- 0.04145 0.04263 0.05309 0.05369 0.05413 Eigenvalues --- 0.05588 0.05659 0.05822 0.06102 0.06831 Eigenvalues --- 0.06949 0.07247 0.08303 0.10803 0.11864 Eigenvalues --- 0.13612 0.14474 0.15291 0.37672 0.37917 Eigenvalues --- 0.37927 0.38176 0.38193 0.38283 0.38305 Eigenvalues --- 0.38474 0.38596 0.38653 0.38953 0.45480 Eigenvalues --- 0.49022 0.51053 Eigenvectors required to have negative eigenvalues: R3 R7 D33 D25 D39 1 0.56707 -0.56707 0.11170 0.11170 0.11094 D10 D40 D11 D34 D26 1 0.11094 0.10849 0.10849 0.10810 0.10810 RFO step: Lambda0=0.000000000D+00 Lambda=-6.78991571D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188307 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 ClnCor: largest displacement from symmetrization is 4.02D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 -0.00002 0.00000 0.00015 0.00015 2.05998 R2 2.05710 -0.00002 0.00000 0.00016 0.00016 2.05727 R3 3.75658 -0.00013 0.00000 -0.01381 -0.01381 3.74278 R4 2.66113 0.00012 0.00000 0.00124 0.00124 2.66237 R5 2.05983 -0.00002 0.00000 0.00014 0.00014 2.05998 R6 2.05704 -0.00001 0.00000 0.00017 0.00017 2.05721 R7 3.75658 -0.00013 0.00000 -0.01381 -0.01381 3.74278 R8 2.66093 0.00013 0.00000 0.00127 0.00127 2.66220 R9 2.05983 -0.00002 0.00000 0.00014 0.00014 2.05998 R10 2.05704 -0.00001 0.00000 0.00017 0.00017 2.05721 R11 2.66093 0.00013 0.00000 0.00127 0.00127 2.66220 R12 2.05984 -0.00002 0.00000 0.00015 0.00015 2.05998 R13 2.05710 -0.00002 0.00000 0.00016 0.00016 2.05727 R14 2.66113 0.00012 0.00000 0.00124 0.00124 2.66237 R15 2.06140 -0.00004 0.00000 -0.00005 -0.00005 2.06135 R16 2.06140 -0.00004 0.00000 -0.00005 -0.00005 2.06135 A1 1.96939 -0.00002 0.00000 -0.00160 -0.00161 1.96778 A2 1.78043 0.00000 0.00000 0.00141 0.00141 1.78184 A3 2.06568 0.00001 0.00000 -0.00137 -0.00138 2.06430 A4 1.70275 0.00001 0.00000 0.00255 0.00255 1.70531 A5 2.06293 -0.00001 0.00000 -0.00085 -0.00086 2.06208 A6 1.80048 0.00000 0.00000 0.00212 0.00213 1.80260 A7 1.96951 -0.00002 0.00000 -0.00161 -0.00162 1.96789 A8 1.77978 0.00001 0.00000 0.00154 0.00154 1.78132 A9 2.06584 0.00001 0.00000 -0.00139 -0.00139 2.06445 A10 1.70215 0.00002 0.00000 0.00264 0.00264 1.70480 A11 2.06351 -0.00001 0.00000 -0.00091 -0.00092 2.06259 A12 1.80034 0.00000 0.00000 0.00206 0.00206 1.80240 A13 1.77978 0.00001 0.00000 0.00154 0.00154 1.78132 A14 1.70215 0.00002 0.00000 0.00264 0.00264 1.70480 A15 1.80034 0.00000 0.00000 0.00206 0.00206 1.80240 A16 1.96951 -0.00002 0.00000 -0.00161 -0.00162 1.96789 A17 2.06584 0.00001 0.00000 -0.00139 -0.00139 2.06445 A18 2.06351 -0.00001 0.00000 -0.00091 -0.00092 2.06259 A19 1.78043 0.00000 0.00000 0.00141 0.00141 1.78184 A20 1.70275 0.00001 0.00000 0.00255 0.00255 1.70531 A21 1.80048 0.00000 0.00000 0.00212 0.00213 1.80260 A22 1.96939 -0.00002 0.00000 -0.00160 -0.00161 1.96778 A23 2.06568 0.00001 0.00000 -0.00137 -0.00138 2.06430 A24 2.06293 -0.00001 0.00000 -0.00085 -0.00086 2.06208 A25 2.09928 0.00002 0.00000 -0.00096 -0.00097 2.09831 A26 2.05296 -0.00001 0.00000 -0.00061 -0.00061 2.05234 A27 2.05324 -0.00002 0.00000 -0.00063 -0.00064 2.05260 A28 2.09928 0.00002 0.00000 -0.00096 -0.00097 2.09831 A29 2.05324 -0.00002 0.00000 -0.00063 -0.00064 2.05260 A30 2.05296 -0.00001 0.00000 -0.00061 -0.00061 2.05234 D1 -1.03666 0.00000 0.00000 -0.00094 -0.00094 -1.03760 D2 0.97678 -0.00001 0.00000 -0.00147 -0.00147 0.97531 D3 3.09543 -0.00001 0.00000 -0.00089 -0.00089 3.09454 D4 0.97700 -0.00001 0.00000 -0.00152 -0.00152 0.97548 D5 2.99044 -0.00002 0.00000 -0.00204 -0.00204 2.98840 D6 -1.17409 -0.00002 0.00000 -0.00147 -0.00147 -1.17556 D7 3.09528 -0.00001 0.00000 -0.00088 -0.00088 3.09440 D8 -1.17446 -0.00002 0.00000 -0.00141 -0.00141 -1.17587 D9 0.94419 -0.00002 0.00000 -0.00084 -0.00084 0.94335 D10 -3.10028 0.00001 0.00000 0.00117 0.00117 -3.09911 D11 -0.38156 -0.00003 0.00000 -0.00466 -0.00466 -0.38622 D12 0.70168 0.00003 0.00000 0.00776 0.00776 0.70944 D13 -2.86278 0.00000 0.00000 0.00193 0.00193 -2.86085 D14 -1.15152 0.00002 0.00000 0.00370 0.00370 -1.14783 D15 1.56720 -0.00002 0.00000 -0.00213 -0.00213 1.56507 D16 1.03666 0.00000 0.00000 0.00094 0.00094 1.03760 D17 -0.97700 0.00001 0.00000 0.00152 0.00152 -0.97548 D18 -3.09528 0.00001 0.00000 0.00088 0.00088 -3.09440 D19 -0.97678 0.00001 0.00000 0.00147 0.00147 -0.97531 D20 -2.99044 0.00002 0.00000 0.00204 0.00204 -2.98840 D21 1.17446 0.00002 0.00000 0.00141 0.00141 1.17587 D22 -3.09543 0.00001 0.00000 0.00089 0.00089 -3.09454 D23 1.17409 0.00002 0.00000 0.00147 0.00147 1.17556 D24 -0.94419 0.00002 0.00000 0.00084 0.00084 -0.94335 D25 3.09940 0.00000 0.00000 -0.00109 -0.00109 3.09830 D26 0.38061 0.00003 0.00000 0.00474 0.00474 0.38535 D27 -0.70118 -0.00004 0.00000 -0.00784 -0.00783 -0.70901 D28 2.86322 0.00000 0.00000 -0.00200 -0.00200 2.86122 D29 1.15145 -0.00002 0.00000 -0.00373 -0.00373 1.14772 D30 -1.56734 0.00002 0.00000 0.00210 0.00210 -1.56523 D31 -1.15145 0.00002 0.00000 0.00373 0.00373 -1.14772 D32 1.56734 -0.00002 0.00000 -0.00210 -0.00210 1.56523 D33 -3.09940 0.00000 0.00000 0.00109 0.00109 -3.09830 D34 -0.38061 -0.00003 0.00000 -0.00474 -0.00474 -0.38535 D35 0.70118 0.00004 0.00000 0.00784 0.00783 0.70901 D36 -2.86322 0.00000 0.00000 0.00200 0.00200 -2.86122 D37 1.15152 -0.00002 0.00000 -0.00370 -0.00370 1.14783 D38 -1.56720 0.00002 0.00000 0.00213 0.00213 -1.56507 D39 3.10028 -0.00001 0.00000 -0.00117 -0.00117 3.09911 D40 0.38156 0.00003 0.00000 0.00466 0.00466 0.38622 D41 -0.70168 -0.00003 0.00000 -0.00776 -0.00776 -0.70944 D42 2.86278 0.00000 0.00000 -0.00193 -0.00193 2.86085 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006745 0.001800 NO RMS Displacement 0.001883 0.001200 NO Predicted change in Energy=-3.394906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194161 -0.980817 -0.290363 2 1 0 -2.109412 -1.379435 0.147507 3 1 0 -1.280482 -0.808513 -1.361828 4 6 0 1.247785 -0.912594 -0.288312 5 1 0 2.183193 -1.258815 0.151510 6 1 0 1.326494 -0.735123 -1.359487 7 6 0 -1.247785 0.912594 0.288312 8 1 0 -2.183193 1.258815 -0.151510 9 1 0 -1.326494 0.735123 1.359487 10 6 0 1.194161 0.980817 0.290363 11 1 0 2.109412 1.379435 -0.147507 12 1 0 1.280482 0.808513 1.361828 13 6 0 -0.040168 1.437959 -0.211987 14 1 0 -0.051298 1.860777 -1.217467 15 6 0 0.040168 -1.437959 0.211987 16 1 0 0.051298 -1.860777 1.217467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090096 0.000000 3 H 1.088659 1.814158 0.000000 4 C 2.442900 3.417404 2.748709 0.000000 5 H 3.417463 4.294301 3.806574 1.090092 0.000000 6 H 2.749017 3.806786 2.608010 1.088626 1.814193 7 C 1.980593 2.452677 2.384584 3.145103 4.062676 8 H 2.452227 2.656166 2.560001 4.062676 5.049317 9 H 2.384107 2.559924 3.128975 3.472337 4.213419 10 C 3.144732 4.062610 3.472074 1.980593 2.452227 11 H 4.062610 5.049443 4.213440 2.452677 2.656166 12 H 3.472074 4.213440 4.073280 2.384584 2.560001 13 C 2.681105 3.514074 2.811965 2.681371 3.513980 14 H 3.200049 4.074059 2.942251 3.200395 4.074175 15 C 1.408866 2.151344 2.148770 1.408774 2.151349 16 H 2.144539 2.458694 3.087663 2.144295 2.458373 6 7 8 9 10 6 H 0.000000 7 C 3.472337 0.000000 8 H 4.213419 1.090092 0.000000 9 H 4.073425 1.088626 1.814193 0.000000 10 C 2.384107 2.442900 3.417463 2.749017 0.000000 11 H 2.559924 3.417404 4.294301 3.806786 1.090096 12 H 3.128975 2.748709 3.806574 2.608010 1.088659 13 C 2.811905 1.408774 2.151349 2.148986 1.408866 14 H 2.942308 2.144295 2.458373 3.087704 2.144539 15 C 2.148986 2.681371 3.513980 2.811905 2.681105 16 H 3.087704 3.200395 4.074175 2.942308 3.200049 11 12 13 14 15 11 H 0.000000 12 H 1.814158 0.000000 13 C 2.151344 2.148770 0.000000 14 H 2.458694 3.087663 1.090820 0.000000 15 C 3.514074 2.811965 2.908112 3.596299 0.000000 16 H 4.074059 2.942251 3.596299 4.448527 1.090820 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 -1.194161 -0.980817 -0.290363 2 1 0 -2.109412 -1.379435 0.147507 3 1 0 -1.280482 -0.808513 -1.361828 4 6 0 1.247785 -0.912594 -0.288312 5 1 0 2.183193 -1.258815 0.151510 6 1 0 1.326494 -0.735123 -1.359487 7 6 0 -1.247785 0.912594 0.288312 8 1 0 -2.183193 1.258815 -0.151510 9 1 0 -1.326494 0.735123 1.359487 10 6 0 1.194161 0.980817 0.290363 11 1 0 2.109412 1.379435 -0.147507 12 1 0 1.280482 0.808513 1.361828 13 6 0 -0.040168 1.437959 -0.211987 14 1 0 -0.051298 1.860777 -1.217467 15 6 0 0.040168 -1.437959 0.211987 16 1 0 0.051298 -1.860777 1.217467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940482 4.0506370 2.4483417 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 67 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1879980920 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= 134 RedAO= T EigKep= 3.80D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair reoptimize.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000001 -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) (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) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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) = -234.567500718 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0104 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 -0.000028403 0.000007046 -0.000006962 2 1 -0.000001550 0.000016113 0.000009858 3 1 -0.000009262 0.000000424 0.000014463 4 6 0.000017902 -0.000005186 -0.000014453 5 1 -0.000014271 -0.000011338 -0.000004297 6 1 -0.000008925 -0.000016076 0.000005301 7 6 -0.000017902 0.000005186 0.000014453 8 1 0.000014271 0.000011338 0.000004297 9 1 0.000008925 0.000016076 -0.000005301 10 6 0.000028403 -0.000007046 0.000006962 11 1 0.000001550 -0.000016113 -0.000009858 12 1 0.000009262 -0.000000424 -0.000014463 13 6 0.000010368 0.000012522 -0.000035084 14 1 0.000008181 -0.000008459 0.000004870 15 6 -0.000010368 -0.000012522 0.000035084 16 1 -0.000008181 0.000008459 -0.000004870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035084 RMS 0.000013677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020093 RMS 0.000004993 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 --- -0.03785 0.00492 0.00701 0.00984 0.01181 Eigenvalues --- 0.01543 0.02522 0.02605 0.03834 0.03941 Eigenvalues --- 0.04144 0.04263 0.05309 0.05367 0.05412 Eigenvalues --- 0.05587 0.05658 0.05822 0.06100 0.06830 Eigenvalues --- 0.06948 0.07246 0.08292 0.10801 0.11858 Eigenvalues --- 0.13608 0.14472 0.15288 0.37671 0.37914 Eigenvalues --- 0.37917 0.38176 0.38193 0.38282 0.38305 Eigenvalues --- 0.38468 0.38596 0.38653 0.38952 0.45479 Eigenvalues --- 0.49021 0.51062 Eigenvectors required to have negative eigenvalues: R7 R3 D33 D25 D10 1 -0.56716 0.56716 0.11152 0.11152 0.11077 D39 D40 D11 D26 D34 1 0.11077 0.10828 0.10828 0.10789 0.10789 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05996 R2 2.05727 -0.00001 0.00000 -0.00002 -0.00002 2.05725 R3 3.74278 0.00000 0.00000 0.00009 0.00009 3.74287 R4 2.66237 0.00002 0.00000 0.00003 0.00003 2.66240 R5 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05995 R6 2.05721 -0.00001 0.00000 -0.00002 -0.00002 2.05719 R7 3.74278 0.00000 0.00000 0.00009 0.00009 3.74287 R8 2.66220 0.00002 0.00000 0.00004 0.00004 2.66223 R9 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05995 R10 2.05721 -0.00001 0.00000 -0.00002 -0.00002 2.05719 R11 2.66220 0.00002 0.00000 0.00004 0.00004 2.66223 R12 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05996 R13 2.05727 -0.00001 0.00000 -0.00002 -0.00002 2.05725 R14 2.66237 0.00002 0.00000 0.00003 0.00003 2.66240 R15 2.06135 -0.00001 0.00000 -0.00004 -0.00004 2.06132 R16 2.06135 -0.00001 0.00000 -0.00004 -0.00004 2.06132 A1 1.96778 0.00000 0.00000 0.00001 0.00001 1.96779 A2 1.78184 0.00000 0.00000 0.00000 0.00000 1.78184 A3 2.06430 0.00000 0.00000 -0.00001 -0.00001 2.06429 A4 1.70531 0.00000 0.00000 0.00000 0.00000 1.70531 A5 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A6 1.80260 0.00000 0.00000 -0.00002 -0.00002 1.80258 A7 1.96789 0.00000 0.00000 0.00001 0.00001 1.96790 A8 1.78132 0.00000 0.00000 0.00001 0.00001 1.78133 A9 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 A10 1.70480 0.00000 0.00000 0.00000 0.00000 1.70480 A11 2.06259 0.00000 0.00000 0.00001 0.00001 2.06260 A12 1.80240 0.00000 0.00000 -0.00002 -0.00002 1.80238 A13 1.78132 0.00000 0.00000 0.00001 0.00001 1.78133 A14 1.70480 0.00000 0.00000 0.00000 0.00000 1.70480 A15 1.80240 0.00000 0.00000 -0.00002 -0.00002 1.80238 A16 1.96789 0.00000 0.00000 0.00001 0.00001 1.96790 A17 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 A18 2.06259 0.00000 0.00000 0.00001 0.00001 2.06260 A19 1.78184 0.00000 0.00000 0.00000 0.00000 1.78184 A20 1.70531 0.00000 0.00000 0.00000 0.00000 1.70531 A21 1.80260 0.00000 0.00000 -0.00002 -0.00002 1.80258 A22 1.96778 0.00000 0.00000 0.00001 0.00001 1.96779 A23 2.06430 0.00000 0.00000 -0.00001 -0.00001 2.06429 A24 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A25 2.09831 0.00000 0.00000 0.00001 0.00001 2.09832 A26 2.05234 0.00000 0.00000 0.00001 0.00001 2.05235 A27 2.05260 0.00000 0.00000 0.00001 0.00001 2.05261 A28 2.09831 0.00000 0.00000 0.00001 0.00001 2.09832 A29 2.05260 0.00000 0.00000 0.00001 0.00001 2.05261 A30 2.05234 0.00000 0.00000 0.00001 0.00001 2.05235 D1 -1.03760 0.00000 0.00000 -0.00003 -0.00003 -1.03763 D2 0.97531 0.00000 0.00000 -0.00001 -0.00001 0.97530 D3 3.09454 0.00000 0.00000 -0.00001 -0.00001 3.09453 D4 0.97548 0.00000 0.00000 -0.00002 -0.00002 0.97547 D5 2.98840 0.00000 0.00000 0.00000 0.00000 2.98840 D6 -1.17556 0.00000 0.00000 0.00000 0.00000 -1.17556 D7 3.09440 0.00000 0.00000 -0.00001 -0.00001 3.09439 D8 -1.17587 0.00000 0.00000 0.00001 0.00001 -1.17586 D9 0.94335 0.00000 0.00000 0.00001 0.00001 0.94336 D10 -3.09911 0.00000 0.00000 -0.00002 -0.00002 -3.09913 D11 -0.38622 0.00000 0.00000 0.00005 0.00005 -0.38617 D12 0.70944 0.00000 0.00000 -0.00005 -0.00005 0.70939 D13 -2.86085 0.00000 0.00000 0.00002 0.00002 -2.86083 D14 -1.14783 0.00000 0.00000 -0.00004 -0.00004 -1.14787 D15 1.56507 0.00000 0.00000 0.00003 0.00003 1.56510 D16 1.03760 0.00000 0.00000 0.00003 0.00003 1.03763 D17 -0.97548 0.00000 0.00000 0.00002 0.00002 -0.97547 D18 -3.09440 0.00000 0.00000 0.00001 0.00001 -3.09439 D19 -0.97531 0.00000 0.00000 0.00001 0.00001 -0.97530 D20 -2.98840 0.00000 0.00000 0.00000 0.00000 -2.98840 D21 1.17587 0.00000 0.00000 -0.00001 -0.00001 1.17586 D22 -3.09454 0.00000 0.00000 0.00001 0.00001 -3.09453 D23 1.17556 0.00000 0.00000 0.00000 0.00000 1.17556 D24 -0.94335 0.00000 0.00000 -0.00001 -0.00001 -0.94336 D25 3.09830 0.00000 0.00000 0.00003 0.00003 3.09833 D26 0.38535 0.00000 0.00000 -0.00004 -0.00004 0.38531 D27 -0.70901 0.00000 0.00000 0.00004 0.00004 -0.70897 D28 2.86122 0.00000 0.00000 -0.00002 -0.00002 2.86119 D29 1.14772 0.00000 0.00000 0.00004 0.00004 1.14776 D30 -1.56523 0.00000 0.00000 -0.00003 -0.00003 -1.56526 D31 -1.14772 0.00000 0.00000 -0.00004 -0.00004 -1.14776 D32 1.56523 0.00000 0.00000 0.00003 0.00003 1.56526 D33 -3.09830 0.00000 0.00000 -0.00003 -0.00003 -3.09833 D34 -0.38535 0.00000 0.00000 0.00004 0.00004 -0.38531 D35 0.70901 0.00000 0.00000 -0.00004 -0.00004 0.70897 D36 -2.86122 0.00000 0.00000 0.00002 0.00002 -2.86119 D37 1.14783 0.00000 0.00000 0.00004 0.00004 1.14787 D38 -1.56507 0.00000 0.00000 -0.00003 -0.00003 -1.56510 D39 3.09911 0.00000 0.00000 0.00002 0.00002 3.09913 D40 0.38622 0.00000 0.00000 -0.00005 -0.00005 0.38617 D41 -0.70944 0.00000 0.00000 0.00005 0.00005 -0.70939 D42 2.86085 0.00000 0.00000 -0.00002 -0.00002 2.86083 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-2.922262D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,7) 1.9806 -DE/DX = 0.0 ! ! R4 R(1,15) 1.4089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0901 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,10) 1.9806 -DE/DX = 0.0 ! ! R8 R(4,15) 1.4088 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0886 -DE/DX = 0.0 ! ! R11 R(7,13) 1.4088 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0887 -DE/DX = 0.0 ! ! R14 R(10,13) 1.4089 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0908 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.7455 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.0921 -DE/DX = 0.0 ! ! A3 A(2,1,15) 118.2758 -DE/DX = 0.0 ! ! A4 A(3,1,7) 97.7069 -DE/DX = 0.0 ! ! A5 A(3,1,15) 118.1483 -DE/DX = 0.0 ! ! A6 A(7,1,15) 103.2815 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.7517 -DE/DX = 0.0 ! ! A8 A(5,4,10) 102.0623 -DE/DX = 0.0 ! ! A9 A(5,4,15) 118.2841 -DE/DX = 0.0 ! ! A10 A(6,4,10) 97.6776 -DE/DX = 0.0 ! ! A11 A(6,4,15) 118.1779 -DE/DX = 0.0 ! ! A12 A(10,4,15) 103.27 -DE/DX = 0.0 ! ! A13 A(1,7,8) 102.0623 -DE/DX = 0.0 ! ! A14 A(1,7,9) 97.6776 -DE/DX = 0.0 ! ! A15 A(1,7,13) 103.27 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.7517 -DE/DX = 0.0 ! ! A17 A(8,7,13) 118.2841 -DE/DX = 0.0 ! ! A18 A(9,7,13) 118.1779 -DE/DX = 0.0 ! ! A19 A(4,10,11) 102.0921 -DE/DX = 0.0 ! ! A20 A(4,10,12) 97.7069 -DE/DX = 0.0 ! ! A21 A(4,10,13) 103.2815 -DE/DX = 0.0 ! ! A22 A(11,10,12) 112.7455 -DE/DX = 0.0 ! ! A23 A(11,10,13) 118.2758 -DE/DX = 0.0 ! ! A24 A(12,10,13) 118.1483 -DE/DX = 0.0 ! ! A25 A(7,13,10) 120.2242 -DE/DX = 0.0 ! ! A26 A(7,13,14) 117.5906 -DE/DX = 0.0 ! ! A27 A(10,13,14) 117.6053 -DE/DX = 0.0 ! ! A28 A(1,15,4) 120.2242 -DE/DX = 0.0 ! ! A29 A(1,15,16) 117.6053 -DE/DX = 0.0 ! ! A30 A(4,15,16) 117.5906 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -59.4501 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 55.8814 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) 177.304 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 55.8911 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 171.2227 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -67.3547 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) 177.296 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -67.3725 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 54.0501 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -177.566 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -22.1286 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 40.6479 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -163.9147 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -65.7656 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 89.6718 -DE/DX = 0.0 ! ! D16 D(5,4,10,11) 59.4501 -DE/DX = 0.0 ! ! D17 D(5,4,10,12) -55.8911 -DE/DX = 0.0 ! ! D18 D(5,4,10,13) -177.296 -DE/DX = 0.0 ! ! D19 D(6,4,10,11) -55.8814 -DE/DX = 0.0 ! ! D20 D(6,4,10,12) -171.2227 -DE/DX = 0.0 ! ! D21 D(6,4,10,13) 67.3725 -DE/DX = 0.0 ! ! D22 D(15,4,10,11) -177.304 -DE/DX = 0.0 ! ! D23 D(15,4,10,12) 67.3547 -DE/DX = 0.0 ! ! D24 D(15,4,10,13) -54.0501 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 177.5197 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) 22.0787 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -40.6234 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) 163.9357 -DE/DX = 0.0 ! ! D29 D(10,4,15,1) 65.7596 -DE/DX = 0.0 ! ! D30 D(10,4,15,16) -89.6813 -DE/DX = 0.0 ! ! D31 D(1,7,13,10) -65.7596 -DE/DX = 0.0 ! ! D32 D(1,7,13,14) 89.6813 -DE/DX = 0.0 ! ! D33 D(8,7,13,10) -177.5197 -DE/DX = 0.0 ! ! D34 D(8,7,13,14) -22.0787 -DE/DX = 0.0 ! ! D35 D(9,7,13,10) 40.6234 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -163.9357 -DE/DX = 0.0 ! ! D37 D(4,10,13,7) 65.7656 -DE/DX = 0.0 ! ! D38 D(4,10,13,14) -89.6718 -DE/DX = 0.0 ! ! D39 D(11,10,13,7) 177.566 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 22.1286 -DE/DX = 0.0 ! ! D41 D(12,10,13,7) -40.6479 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 163.9147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194161 -0.980817 -0.290363 2 1 0 -2.109412 -1.379435 0.147507 3 1 0 -1.280482 -0.808513 -1.361828 4 6 0 1.247785 -0.912594 -0.288312 5 1 0 2.183193 -1.258815 0.151510 6 1 0 1.326494 -0.735123 -1.359487 7 6 0 -1.247785 0.912594 0.288312 8 1 0 -2.183193 1.258815 -0.151510 9 1 0 -1.326494 0.735123 1.359487 10 6 0 1.194161 0.980817 0.290363 11 1 0 2.109412 1.379435 -0.147507 12 1 0 1.280482 0.808513 1.361828 13 6 0 -0.040168 1.437959 -0.211987 14 1 0 -0.051298 1.860777 -1.217467 15 6 0 0.040168 -1.437959 0.211987 16 1 0 0.051298 -1.860777 1.217467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090096 0.000000 3 H 1.088659 1.814158 0.000000 4 C 2.442900 3.417404 2.748709 0.000000 5 H 3.417463 4.294301 3.806574 1.090092 0.000000 6 H 2.749017 3.806786 2.608010 1.088626 1.814193 7 C 1.980593 2.452677 2.384584 3.145103 4.062676 8 H 2.452227 2.656166 2.560001 4.062676 5.049317 9 H 2.384107 2.559924 3.128975 3.472337 4.213419 10 C 3.144732 4.062610 3.472074 1.980593 2.452227 11 H 4.062610 5.049443 4.213440 2.452677 2.656166 12 H 3.472074 4.213440 4.073280 2.384584 2.560001 13 C 2.681105 3.514074 2.811965 2.681371 3.513980 14 H 3.200049 4.074059 2.942251 3.200395 4.074175 15 C 1.408866 2.151344 2.148770 1.408774 2.151349 16 H 2.144539 2.458694 3.087663 2.144295 2.458373 6 7 8 9 10 6 H 0.000000 7 C 3.472337 0.000000 8 H 4.213419 1.090092 0.000000 9 H 4.073425 1.088626 1.814193 0.000000 10 C 2.384107 2.442900 3.417463 2.749017 0.000000 11 H 2.559924 3.417404 4.294301 3.806786 1.090096 12 H 3.128975 2.748709 3.806574 2.608010 1.088659 13 C 2.811905 1.408774 2.151349 2.148986 1.408866 14 H 2.942308 2.144295 2.458373 3.087704 2.144539 15 C 2.148986 2.681371 3.513980 2.811905 2.681105 16 H 3.087704 3.200395 4.074175 2.942308 3.200049 11 12 13 14 15 11 H 0.000000 12 H 1.814158 0.000000 13 C 2.151344 2.148770 0.000000 14 H 2.458694 3.087663 1.090820 0.000000 15 C 3.514074 2.811965 2.908112 3.596299 0.000000 16 H 4.074059 2.942251 3.596299 4.448527 1.090820 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 -1.194161 -0.980817 -0.290363 2 1 0 -2.109412 -1.379435 0.147507 3 1 0 -1.280482 -0.808513 -1.361828 4 6 0 1.247785 -0.912594 -0.288312 5 1 0 2.183193 -1.258815 0.151510 6 1 0 1.326494 -0.735123 -1.359487 7 6 0 -1.247785 0.912594 0.288312 8 1 0 -2.183193 1.258815 -0.151510 9 1 0 -1.326494 0.735123 1.359487 10 6 0 1.194161 0.980817 0.290363 11 1 0 2.109412 1.379435 -0.147507 12 1 0 1.280482 0.808513 1.361828 13 6 0 -0.040168 1.437959 -0.211987 14 1 0 -0.051298 1.860777 -1.217467 15 6 0 0.040168 -1.437959 0.211987 16 1 0 0.051298 -1.860777 1.217467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940482 4.0506370 2.4483417 ********************************************************************** 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) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19643 -10.19643 -10.19641 -10.19641 -10.18146 Alpha occ. eigenvalues -- -10.18146 -0.81611 -0.75840 -0.70818 -0.63924 Alpha occ. eigenvalues -- -0.56498 -0.55062 -0.47863 -0.45822 -0.44158 Alpha occ. eigenvalues -- -0.41076 -0.38090 -0.37303 -0.36629 -0.35755 Alpha occ. eigenvalues -- -0.34400 -0.27224 -0.20585 Alpha virt. eigenvalues -- -0.02859 0.01506 0.02020 0.02154 0.02438 Alpha virt. eigenvalues -- 0.03374 0.04778 0.06483 0.06685 0.07964 Alpha virt. eigenvalues -- 0.08098 0.08690 0.09527 0.09932 0.10445 Alpha virt. eigenvalues -- 0.10453 0.11167 0.11608 0.15121 0.15161 Alpha virt. eigenvalues -- 0.16023 0.16307 0.16682 0.18697 0.19340 Alpha virt. eigenvalues -- 0.19354 0.20658 0.21823 0.25042 0.27716 Alpha virt. eigenvalues -- 0.27903 0.30315 0.31937 0.32510 0.32527 Alpha virt. eigenvalues -- 0.32873 0.34124 0.37974 0.38128 0.38610 Alpha virt. eigenvalues -- 0.41542 0.61025 0.61670 0.61697 0.61845 Alpha virt. eigenvalues -- 0.67851 0.71230 0.71650 0.71696 0.74288 Alpha virt. eigenvalues -- 0.76963 0.79842 0.81871 0.83267 0.84549 Alpha virt. eigenvalues -- 0.86325 0.87662 0.93361 0.93659 0.96822 Alpha virt. eigenvalues -- 0.99193 1.01018 1.01208 1.09265 1.09702 Alpha virt. eigenvalues -- 1.10157 1.11216 1.12805 1.20053 1.21067 Alpha virt. eigenvalues -- 1.24941 1.25084 1.38052 1.38954 1.45859 Alpha virt. eigenvalues -- 1.52420 1.55585 1.59692 1.71867 1.74198 Alpha virt. eigenvalues -- 1.74796 1.79286 1.81536 1.89786 1.97544 Alpha virt. eigenvalues -- 2.03639 2.07472 2.09562 2.10001 2.10414 Alpha virt. eigenvalues -- 2.24035 2.24526 2.28623 2.29683 2.31104 Alpha virt. eigenvalues -- 2.31632 2.35199 2.46788 2.55219 2.58112 Alpha virt. eigenvalues -- 2.58804 2.76870 2.80733 2.82878 2.85142 Alpha virt. eigenvalues -- 4.20388 4.28300 4.32434 4.46114 4.46287 Alpha virt. eigenvalues -- 4.54869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.915141 0.376620 0.388311 -0.262025 0.020552 0.022547 2 H 0.376620 0.513012 -0.034156 0.020567 -0.000173 -0.000104 3 H 0.388311 -0.034156 0.519481 0.022562 -0.000104 0.002889 4 C -0.262025 0.020567 0.022562 5.914716 0.376625 0.388311 5 H 0.020552 -0.000173 -0.000104 0.376625 0.513012 -0.034157 6 H 0.022547 -0.000104 0.002889 0.388311 -0.034157 0.519461 7 C 0.380243 -0.036474 -0.046287 -0.224048 0.010796 0.007885 8 H -0.036513 -0.000309 -0.001782 0.010796 -0.000001 -0.000038 9 H -0.046350 -0.001782 0.001805 0.007885 -0.000038 -0.000050 10 C -0.224476 0.010803 0.007887 0.380243 -0.036513 -0.046350 11 H 0.010803 -0.000001 -0.000038 -0.036474 -0.000309 -0.001782 12 H 0.007887 -0.000038 -0.000050 -0.046287 -0.001782 0.001805 13 C -0.134074 0.000917 -0.007093 -0.134265 0.000938 -0.007074 14 H 0.001843 -0.000039 0.000382 0.001850 -0.000039 0.000382 15 C 0.239751 -0.046394 -0.070447 0.239707 -0.046368 -0.070379 16 H -0.045366 -0.006073 0.004608 -0.045388 -0.006078 0.004608 7 8 9 10 11 12 1 C 0.380243 -0.036513 -0.046350 -0.224476 0.010803 0.007887 2 H -0.036474 -0.000309 -0.001782 0.010803 -0.000001 -0.000038 3 H -0.046287 -0.001782 0.001805 0.007887 -0.000038 -0.000050 4 C -0.224048 0.010796 0.007885 0.380243 -0.036474 -0.046287 5 H 0.010796 -0.000001 -0.000038 -0.036513 -0.000309 -0.001782 6 H 0.007885 -0.000038 -0.000050 -0.046350 -0.001782 0.001805 7 C 5.914716 0.376625 0.388311 -0.262025 0.020567 0.022562 8 H 0.376625 0.513012 -0.034157 0.020552 -0.000173 -0.000104 9 H 0.388311 -0.034157 0.519461 0.022547 -0.000104 0.002889 10 C -0.262025 0.020552 0.022547 5.915141 0.376620 0.388311 11 H 0.020567 -0.000173 -0.000104 0.376620 0.513012 -0.034156 12 H 0.022562 -0.000104 0.002889 0.388311 -0.034156 0.519481 13 C 0.239707 -0.046368 -0.070379 0.239751 -0.046394 -0.070447 14 H -0.045388 -0.006078 0.004608 -0.045366 -0.006073 0.004608 15 C -0.134265 0.000938 -0.007074 -0.134074 0.000917 -0.007093 16 H 0.001850 -0.000039 0.000382 0.001843 -0.000039 0.000382 13 14 15 16 1 C -0.134074 0.001843 0.239751 -0.045366 2 H 0.000917 -0.000039 -0.046394 -0.006073 3 H -0.007093 0.000382 -0.070447 0.004608 4 C -0.134265 0.001850 0.239707 -0.045388 5 H 0.000938 -0.000039 -0.046368 -0.006078 6 H -0.007074 0.000382 -0.070379 0.004608 7 C 0.239707 -0.045388 -0.134265 0.001850 8 H -0.046368 -0.006078 0.000938 -0.000039 9 H -0.070379 0.004608 -0.007074 0.000382 10 C 0.239751 -0.045366 -0.134074 0.001843 11 H -0.046394 -0.006073 0.000917 -0.000039 12 H -0.070447 0.004608 -0.007093 0.000382 13 C 5.332543 0.372065 0.102665 -0.000926 14 H 0.372065 0.548279 -0.000926 -0.000002 15 C 0.102665 -0.000926 5.332543 0.372065 16 H -0.000926 -0.000002 0.372065 0.548279 Mulliken charges: 1 1 C -0.614893 2 H 0.203623 3 H 0.212033 4 C -0.614776 5 H 0.203638 6 H 0.212047 7 C -0.614776 8 H 0.203638 9 H 0.212047 10 C -0.614893 11 H 0.203623 12 H 0.212033 13 C 0.228433 14 H 0.169894 15 C 0.228433 16 H 0.169894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.199237 4 C -0.199090 7 C -0.199090 10 C -0.199237 13 C 0.398327 15 C 0.398327 Electronic spatial extent (au): = 576.5813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2581 YY= -45.3191 ZZ= -37.3583 XY= 0.2569 XZ= 0.0696 YZ= -2.4437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3871 YY= -5.6739 ZZ= 2.2869 XY= 0.2569 XZ= 0.0696 YZ= -2.4437 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= -333.0119 YYYY= -432.2548 ZZZZ= -99.6861 XXXY= 0.7540 XXXZ= 0.4284 YYYX= 2.0984 YYYZ= -21.2743 ZZZX= 0.1137 ZZZY= -7.9271 XXYY= -119.6078 XXZZ= -74.6367 YYZZ= -80.0629 XXYZ= -6.2045 YYXZ= 0.2192 ZZXY= 0.1518 N-N= 2.301879980920D+02 E-N=-1.002058920973D+03 KE= 2.321505160085D+02 Symmetry AG KE= 1.145786164547D+02 Symmetry AU KE= 1.175718995537D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31+G(d)|C6H10|YC8512|27-Ja n-2016|0||# opt=(calcfc,ts) freq rb3lyp/6-31+g(d) geom=connectivity ge nchk||Title Card Required||0,1|C,-1.1941614285,-0.9808173506,-0.290362 8039|H,-2.1094122982,-1.3794346183,0.1475066118|H,-1.2804819712,-0.808 5127931,-1.3618280437|C,1.2477845487,-0.9125943208,-0.2883117704|H,2.1 831926784,-1.2588153879,0.1515097234|H,1.3264943964,-0.7351234213,-1.3 594866632|C,-1.2477845487,0.9125943208,0.2883117704|H,-2.1831926784,1. 2588153879,-0.1515097234|H,-1.3264943964,0.7351234213,1.3594866632|C,1 .1941614285,0.9808173506,0.2903628039|H,2.1094122982,1.3794346183,-0.1 475066118|H,1.2804819712,0.8085127931,1.3618280437|C,-0.0401682811,1.4 379593603,-0.2119868659|H,-0.051297778,1.860776619,-1.2174673023|C,0.0 401682811,-1.4379593603,0.2119868659|H,0.051297778,-1.860776619,1.2174 673023||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5675007|RMSD=3.182 e-009|RMSF=1.368e-005|Dipole=0.,0.,0.|Quadrupole=2.5181951,-4.218431,1 .7002359,0.1909836,0.051754,-1.8168603|PG=CI [X(C6H10)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 18:07:26 2016. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d) Freq --------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=11,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair reoptimize.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1941614285,-0.9808173506,-0.2903628039 H,0,-2.1094122982,-1.3794346183,0.1475066118 H,0,-1.2804819712,-0.8085127931,-1.3618280437 C,0,1.2477845487,-0.9125943208,-0.2883117704 H,0,2.1831926784,-1.2588153879,0.1515097234 H,0,1.3264943964,-0.7351234213,-1.3594866632 C,0,-1.2477845487,0.9125943208,0.2883117704 H,0,-2.1831926784,1.2588153879,-0.1515097234 H,0,-1.3264943964,0.7351234213,1.3594866632 C,0,1.1941614285,0.9808173506,0.2903628039 H,0,2.1094122982,1.3794346183,-0.1475066118 H,0,1.2804819712,0.8085127931,1.3618280437 C,0,-0.0401682811,1.4379593603,-0.2119868659 H,0,-0.051297778,1.860776619,-1.2174673023 C,0,0.0401682811,-1.4379593603,0.2119868659 H,0,0.051297778,-1.860776619,1.2174673023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.9806 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.9806 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.4088 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.4089 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0908 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.7455 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 102.0921 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 118.2758 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 97.7069 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 118.1483 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 103.2815 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 112.7517 calculate D2E/DX2 analytically ! ! A8 A(5,4,10) 102.0623 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 118.2841 calculate D2E/DX2 analytically ! ! A10 A(6,4,10) 97.6776 calculate D2E/DX2 analytically ! ! A11 A(6,4,15) 118.1779 calculate D2E/DX2 analytically ! ! A12 A(10,4,15) 103.27 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 102.0623 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 97.6776 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 103.27 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 112.7517 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 118.2841 calculate D2E/DX2 analytically ! ! A18 A(9,7,13) 118.1779 calculate D2E/DX2 analytically ! ! A19 A(4,10,11) 102.0921 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 97.7069 calculate D2E/DX2 analytically ! ! A21 A(4,10,13) 103.2815 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 112.7455 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 118.2758 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 118.1483 calculate D2E/DX2 analytically ! ! A25 A(7,13,10) 120.2242 calculate D2E/DX2 analytically ! ! A26 A(7,13,14) 117.5906 calculate D2E/DX2 analytically ! ! A27 A(10,13,14) 117.6053 calculate D2E/DX2 analytically ! ! A28 A(1,15,4) 120.2242 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 117.6053 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 117.5906 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -59.4501 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 55.8814 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,13) 177.304 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 55.8911 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,9) 171.2227 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,13) -67.3547 calculate D2E/DX2 analytically ! ! D7 D(15,1,7,8) 177.296 calculate D2E/DX2 analytically ! ! D8 D(15,1,7,9) -67.3725 calculate D2E/DX2 analytically ! ! D9 D(15,1,7,13) 54.0501 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,4) -177.566 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -22.1286 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,4) 40.6479 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,16) -163.9147 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,4) -65.7656 calculate D2E/DX2 analytically ! ! D15 D(7,1,15,16) 89.6718 calculate D2E/DX2 analytically ! ! D16 D(5,4,10,11) 59.4501 calculate D2E/DX2 analytically ! ! D17 D(5,4,10,12) -55.8911 calculate D2E/DX2 analytically ! ! D18 D(5,4,10,13) -177.296 calculate D2E/DX2 analytically ! ! D19 D(6,4,10,11) -55.8814 calculate D2E/DX2 analytically ! ! D20 D(6,4,10,12) -171.2227 calculate D2E/DX2 analytically ! ! D21 D(6,4,10,13) 67.3725 calculate D2E/DX2 analytically ! ! D22 D(15,4,10,11) -177.304 calculate D2E/DX2 analytically ! ! D23 D(15,4,10,12) 67.3547 calculate D2E/DX2 analytically ! ! D24 D(15,4,10,13) -54.0501 calculate D2E/DX2 analytically ! ! D25 D(5,4,15,1) 177.5197 calculate D2E/DX2 analytically ! ! D26 D(5,4,15,16) 22.0787 calculate D2E/DX2 analytically ! ! D27 D(6,4,15,1) -40.6234 calculate D2E/DX2 analytically ! ! D28 D(6,4,15,16) 163.9357 calculate D2E/DX2 analytically ! ! D29 D(10,4,15,1) 65.7596 calculate D2E/DX2 analytically ! ! D30 D(10,4,15,16) -89.6813 calculate D2E/DX2 analytically ! ! D31 D(1,7,13,10) -65.7596 calculate D2E/DX2 analytically ! ! D32 D(1,7,13,14) 89.6813 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,10) -177.5197 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,14) -22.0787 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,10) 40.6234 calculate D2E/DX2 analytically ! ! D36 D(9,7,13,14) -163.9357 calculate D2E/DX2 analytically ! ! D37 D(4,10,13,7) 65.7656 calculate D2E/DX2 analytically ! ! D38 D(4,10,13,14) -89.6718 calculate D2E/DX2 analytically ! ! D39 D(11,10,13,7) 177.566 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,14) 22.1286 calculate D2E/DX2 analytically ! ! D41 D(12,10,13,7) -40.6479 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 163.9147 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 -1.194161 -0.980817 -0.290363 2 1 0 -2.109412 -1.379435 0.147507 3 1 0 -1.280482 -0.808513 -1.361828 4 6 0 1.247785 -0.912594 -0.288312 5 1 0 2.183193 -1.258815 0.151510 6 1 0 1.326494 -0.735123 -1.359487 7 6 0 -1.247785 0.912594 0.288312 8 1 0 -2.183193 1.258815 -0.151510 9 1 0 -1.326494 0.735123 1.359487 10 6 0 1.194161 0.980817 0.290363 11 1 0 2.109412 1.379435 -0.147507 12 1 0 1.280482 0.808513 1.361828 13 6 0 -0.040168 1.437959 -0.211987 14 1 0 -0.051298 1.860777 -1.217467 15 6 0 0.040168 -1.437959 0.211987 16 1 0 0.051298 -1.860777 1.217467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090096 0.000000 3 H 1.088659 1.814158 0.000000 4 C 2.442900 3.417404 2.748709 0.000000 5 H 3.417463 4.294301 3.806574 1.090092 0.000000 6 H 2.749017 3.806786 2.608010 1.088626 1.814193 7 C 1.980593 2.452677 2.384584 3.145103 4.062676 8 H 2.452227 2.656166 2.560001 4.062676 5.049317 9 H 2.384107 2.559924 3.128975 3.472337 4.213419 10 C 3.144732 4.062610 3.472074 1.980593 2.452227 11 H 4.062610 5.049443 4.213440 2.452677 2.656166 12 H 3.472074 4.213440 4.073280 2.384584 2.560001 13 C 2.681105 3.514074 2.811965 2.681371 3.513980 14 H 3.200049 4.074059 2.942251 3.200395 4.074175 15 C 1.408866 2.151344 2.148770 1.408774 2.151349 16 H 2.144539 2.458694 3.087663 2.144295 2.458373 6 7 8 9 10 6 H 0.000000 7 C 3.472337 0.000000 8 H 4.213419 1.090092 0.000000 9 H 4.073425 1.088626 1.814193 0.000000 10 C 2.384107 2.442900 3.417463 2.749017 0.000000 11 H 2.559924 3.417404 4.294301 3.806786 1.090096 12 H 3.128975 2.748709 3.806574 2.608010 1.088659 13 C 2.811905 1.408774 2.151349 2.148986 1.408866 14 H 2.942308 2.144295 2.458373 3.087704 2.144539 15 C 2.148986 2.681371 3.513980 2.811905 2.681105 16 H 3.087704 3.200395 4.074175 2.942308 3.200049 11 12 13 14 15 11 H 0.000000 12 H 1.814158 0.000000 13 C 2.151344 2.148770 0.000000 14 H 2.458694 3.087663 1.090820 0.000000 15 C 3.514074 2.811965 2.908112 3.596299 0.000000 16 H 4.074059 2.942251 3.596299 4.448527 1.090820 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 -1.194161 -0.980817 -0.290363 2 1 0 -2.109412 -1.379435 0.147507 3 1 0 -1.280482 -0.808513 -1.361828 4 6 0 1.247785 -0.912594 -0.288312 5 1 0 2.183193 -1.258815 0.151510 6 1 0 1.326494 -0.735123 -1.359487 7 6 0 -1.247785 0.912594 0.288312 8 1 0 -2.183193 1.258815 -0.151510 9 1 0 -1.326494 0.735123 1.359487 10 6 0 1.194161 0.980817 0.290363 11 1 0 2.109412 1.379435 -0.147507 12 1 0 1.280482 0.808513 1.361828 13 6 0 -0.040168 1.437959 -0.211987 14 1 0 -0.051298 1.860777 -1.217467 15 6 0 0.040168 -1.437959 0.211987 16 1 0 0.051298 -1.860777 1.217467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940482 4.0506370 2.4483417 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 67 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1879980920 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= 134 RedAO= T EigKep= 3.80D-05 NBF= 67 67 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 67 67 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Chair reoptimize.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) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=61462778. 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) = -234.567500718 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 134 NOA= 23 NOB= 23 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.35512299D+02 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=61393616. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.46D-15 3.70D-09 XBig12= 1.55D+02 8.52D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.46D-15 3.70D-09 XBig12= 5.10D+01 3.15D+00. 27 vectors produced by pass 2 Test12= 9.46D-15 3.70D-09 XBig12= 5.57D-01 1.30D-01. 27 vectors produced by pass 3 Test12= 9.46D-15 3.70D-09 XBig12= 4.77D-03 1.34D-02. 27 vectors produced by pass 4 Test12= 9.46D-15 3.70D-09 XBig12= 1.14D-05 5.83D-04. 27 vectors produced by pass 5 Test12= 9.46D-15 3.70D-09 XBig12= 2.04D-08 3.12D-05. 6 vectors produced by pass 6 Test12= 9.46D-15 3.70D-09 XBig12= 2.26D-11 8.67D-07. 3 vectors produced by pass 7 Test12= 9.46D-15 3.70D-09 XBig12= 1.07D-13 1.88D-07. 2 vectors produced by pass 8 Test12= 9.46D-15 3.70D-09 XBig12= 5.80D-16 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 173 with 27 vectors. Isotropic polarizability for W= 0.000000 80.32 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) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19643 -10.19643 -10.19641 -10.19641 -10.18146 Alpha occ. eigenvalues -- -10.18146 -0.81611 -0.75840 -0.70818 -0.63924 Alpha occ. eigenvalues -- -0.56498 -0.55062 -0.47863 -0.45822 -0.44158 Alpha occ. eigenvalues -- -0.41076 -0.38090 -0.37303 -0.36629 -0.35755 Alpha occ. eigenvalues -- -0.34400 -0.27224 -0.20585 Alpha virt. eigenvalues -- -0.02859 0.01506 0.02020 0.02154 0.02438 Alpha virt. eigenvalues -- 0.03374 0.04778 0.06483 0.06685 0.07964 Alpha virt. eigenvalues -- 0.08098 0.08690 0.09527 0.09932 0.10445 Alpha virt. eigenvalues -- 0.10453 0.11167 0.11608 0.15121 0.15161 Alpha virt. eigenvalues -- 0.16023 0.16307 0.16682 0.18697 0.19340 Alpha virt. eigenvalues -- 0.19354 0.20658 0.21823 0.25042 0.27716 Alpha virt. eigenvalues -- 0.27903 0.30315 0.31937 0.32510 0.32527 Alpha virt. eigenvalues -- 0.32873 0.34124 0.37974 0.38128 0.38610 Alpha virt. eigenvalues -- 0.41542 0.61025 0.61670 0.61697 0.61845 Alpha virt. eigenvalues -- 0.67851 0.71230 0.71650 0.71696 0.74288 Alpha virt. eigenvalues -- 0.76963 0.79842 0.81871 0.83267 0.84549 Alpha virt. eigenvalues -- 0.86325 0.87662 0.93361 0.93659 0.96822 Alpha virt. eigenvalues -- 0.99193 1.01018 1.01208 1.09265 1.09702 Alpha virt. eigenvalues -- 1.10157 1.11216 1.12805 1.20053 1.21067 Alpha virt. eigenvalues -- 1.24941 1.25084 1.38052 1.38954 1.45859 Alpha virt. eigenvalues -- 1.52420 1.55585 1.59692 1.71867 1.74198 Alpha virt. eigenvalues -- 1.74796 1.79286 1.81536 1.89786 1.97544 Alpha virt. eigenvalues -- 2.03639 2.07472 2.09562 2.10001 2.10414 Alpha virt. eigenvalues -- 2.24035 2.24526 2.28623 2.29683 2.31104 Alpha virt. eigenvalues -- 2.31632 2.35199 2.46788 2.55219 2.58112 Alpha virt. eigenvalues -- 2.58804 2.76870 2.80733 2.82878 2.85142 Alpha virt. eigenvalues -- 4.20388 4.28300 4.32434 4.46114 4.46287 Alpha virt. eigenvalues -- 4.54869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.915141 0.376620 0.388311 -0.262025 0.020552 0.022547 2 H 0.376620 0.513012 -0.034156 0.020567 -0.000173 -0.000104 3 H 0.388311 -0.034156 0.519481 0.022562 -0.000104 0.002889 4 C -0.262025 0.020567 0.022562 5.914716 0.376625 0.388311 5 H 0.020552 -0.000173 -0.000104 0.376625 0.513012 -0.034157 6 H 0.022547 -0.000104 0.002889 0.388311 -0.034157 0.519461 7 C 0.380243 -0.036474 -0.046287 -0.224048 0.010796 0.007885 8 H -0.036513 -0.000309 -0.001782 0.010796 -0.000001 -0.000038 9 H -0.046350 -0.001782 0.001805 0.007885 -0.000038 -0.000050 10 C -0.224476 0.010803 0.007887 0.380243 -0.036513 -0.046350 11 H 0.010803 -0.000001 -0.000038 -0.036474 -0.000309 -0.001782 12 H 0.007887 -0.000038 -0.000050 -0.046287 -0.001782 0.001805 13 C -0.134074 0.000917 -0.007093 -0.134265 0.000938 -0.007074 14 H 0.001843 -0.000039 0.000382 0.001850 -0.000039 0.000382 15 C 0.239751 -0.046394 -0.070447 0.239707 -0.046368 -0.070379 16 H -0.045366 -0.006073 0.004608 -0.045388 -0.006078 0.004608 7 8 9 10 11 12 1 C 0.380243 -0.036513 -0.046350 -0.224476 0.010803 0.007887 2 H -0.036474 -0.000309 -0.001782 0.010803 -0.000001 -0.000038 3 H -0.046287 -0.001782 0.001805 0.007887 -0.000038 -0.000050 4 C -0.224048 0.010796 0.007885 0.380243 -0.036474 -0.046287 5 H 0.010796 -0.000001 -0.000038 -0.036513 -0.000309 -0.001782 6 H 0.007885 -0.000038 -0.000050 -0.046350 -0.001782 0.001805 7 C 5.914716 0.376625 0.388311 -0.262025 0.020567 0.022562 8 H 0.376625 0.513012 -0.034157 0.020552 -0.000173 -0.000104 9 H 0.388311 -0.034157 0.519461 0.022547 -0.000104 0.002889 10 C -0.262025 0.020552 0.022547 5.915141 0.376620 0.388311 11 H 0.020567 -0.000173 -0.000104 0.376620 0.513012 -0.034156 12 H 0.022562 -0.000104 0.002889 0.388311 -0.034156 0.519481 13 C 0.239707 -0.046368 -0.070379 0.239751 -0.046394 -0.070447 14 H -0.045388 -0.006078 0.004608 -0.045366 -0.006073 0.004608 15 C -0.134265 0.000938 -0.007074 -0.134074 0.000917 -0.007093 16 H 0.001850 -0.000039 0.000382 0.001843 -0.000039 0.000382 13 14 15 16 1 C -0.134074 0.001843 0.239751 -0.045366 2 H 0.000917 -0.000039 -0.046394 -0.006073 3 H -0.007093 0.000382 -0.070447 0.004608 4 C -0.134265 0.001850 0.239707 -0.045388 5 H 0.000938 -0.000039 -0.046368 -0.006078 6 H -0.007074 0.000382 -0.070379 0.004608 7 C 0.239707 -0.045388 -0.134265 0.001850 8 H -0.046368 -0.006078 0.000938 -0.000039 9 H -0.070379 0.004608 -0.007074 0.000382 10 C 0.239751 -0.045366 -0.134074 0.001843 11 H -0.046394 -0.006073 0.000917 -0.000039 12 H -0.070447 0.004608 -0.007093 0.000382 13 C 5.332543 0.372065 0.102665 -0.000926 14 H 0.372065 0.548279 -0.000926 -0.000002 15 C 0.102665 -0.000926 5.332543 0.372065 16 H -0.000926 -0.000002 0.372065 0.548279 Mulliken charges: 1 1 C -0.614893 2 H 0.203623 3 H 0.212033 4 C -0.614776 5 H 0.203638 6 H 0.212047 7 C -0.614776 8 H 0.203638 9 H 0.212047 10 C -0.614893 11 H 0.203623 12 H 0.212033 13 C 0.228433 14 H 0.169894 15 C 0.228433 16 H 0.169894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.199237 4 C -0.199090 7 C -0.199090 10 C -0.199237 13 C 0.398327 15 C 0.398327 APT charges: 1 1 C 0.120799 2 H 0.004783 3 H -0.023147 4 C 0.120969 5 H 0.004931 6 H -0.023113 7 C 0.120969 8 H 0.004931 9 H -0.023113 10 C 0.120799 11 H 0.004783 12 H -0.023147 13 C -0.227031 14 H 0.021809 15 C -0.227031 16 H 0.021809 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102435 4 C 0.102787 7 C 0.102787 10 C 0.102435 13 C -0.205222 15 C -0.205222 Electronic spatial extent (au): = 576.5813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2581 YY= -45.3191 ZZ= -37.3583 XY= 0.2569 XZ= 0.0696 YZ= -2.4437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3871 YY= -5.6739 ZZ= 2.2869 XY= 0.2569 XZ= 0.0696 YZ= -2.4437 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= -333.0119 YYYY= -432.2548 ZZZZ= -99.6861 XXXY= 0.7540 XXXZ= 0.4284 YYYX= 2.0984 YYYZ= -21.2743 ZZZX= 0.1137 ZZZY= -7.9271 XXYY= -119.6078 XXZZ= -74.6367 YYZZ= -80.0629 XXYZ= -6.2045 YYXZ= 0.2192 ZZXY= 0.1518 N-N= 2.301879980920D+02 E-N=-1.002058920918D+03 KE= 2.321505159862D+02 Symmetry AG KE= 1.145786164475D+02 Symmetry AU KE= 1.175718995388D+02 Exact polarizability: 84.366 -0.345 96.779 0.043 -0.726 59.817 Approx polarizability: 129.220 -0.983 164.108 0.209 -6.247 87.688 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 --- -564.8149 -0.0006 0.0005 0.0005 14.0368 21.1858 Low frequencies --- 35.3344 194.3569 247.9354 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0118672 10.2252965 0.5246054 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 -- -564.8149 194.3569 247.8841 Red. masses -- 10.5474 2.1560 8.0822 Frc consts -- 1.9825 0.0480 0.2926 IR Inten -- 0.0737 1.1350 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 0.38 0.09 5 1 0.03 -0.14 0.00 0.05 0.03 -0.33 -0.03 0.23 0.04 6 1 -0.03 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 -0.38 -0.09 8 1 0.03 -0.14 0.00 0.05 0.03 -0.33 0.03 -0.23 -0.04 9 1 -0.03 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 -0.01 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 0.01 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 -- 372.4757 381.9926 439.9724 Red. masses -- 1.9557 4.3378 1.7902 Frc consts -- 0.1599 0.3729 0.2042 IR Inten -- 3.5098 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.06 0.17 0.19 0.05 0.09 0.01 -0.06 2 1 0.02 -0.03 0.17 0.14 0.15 -0.05 -0.04 0.07 -0.27 3 1 -0.26 0.15 0.10 0.23 0.26 0.05 0.34 0.04 -0.08 4 6 0.05 0.04 0.06 0.18 -0.19 -0.05 -0.09 0.01 -0.06 5 1 -0.02 -0.03 0.17 0.15 -0.14 0.05 0.03 0.08 -0.27 6 1 0.25 0.17 0.10 0.24 -0.25 -0.05 -0.34 0.02 -0.08 7 6 0.05 0.04 0.06 -0.18 0.19 0.05 0.09 -0.01 0.06 8 1 -0.02 -0.03 0.17 -0.15 0.14 -0.05 -0.03 -0.08 0.27 9 1 0.25 0.17 0.10 -0.24 0.25 0.05 0.34 -0.02 0.08 10 6 -0.06 0.04 0.06 -0.17 -0.19 -0.05 -0.09 -0.01 0.06 11 1 0.02 -0.03 0.17 -0.14 -0.15 0.05 0.04 -0.07 0.27 12 1 -0.26 0.15 0.10 -0.23 -0.26 -0.05 -0.34 -0.04 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 -0.35 -0.27 -0.11 0.00 0.00 0.00 -0.16 -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 -0.35 -0.27 0.11 0.00 0.00 0.00 0.16 0.17 7 8 9 AU AG AG Frequencies -- 482.7023 510.0178 777.2726 Red. masses -- 1.5488 2.7284 1.3897 Frc consts -- 0.2126 0.4182 0.4947 IR Inten -- 0.4559 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 0.27 0.17 3 1 0.26 0.20 0.02 0.14 0.07 0.08 -0.07 -0.13 -0.04 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 0.01 0.05 -0.04 -0.02 0.27 0.17 6 1 -0.27 0.19 0.01 -0.15 0.06 0.08 0.08 -0.13 -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 -0.01 -0.05 0.04 0.02 -0.27 -0.17 9 1 -0.27 0.19 0.01 0.15 -0.06 -0.08 -0.08 0.13 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 -0.27 -0.17 12 1 0.26 0.20 0.02 -0.14 -0.07 -0.08 0.07 0.13 0.04 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 -0.09 -0.02 0.58 0.13 0.01 -0.45 -0.18 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 -0.09 0.02 -0.58 -0.13 -0.01 0.45 0.18 10 11 12 AU AG AU Frequencies -- 790.1126 824.0172 876.8289 Red. masses -- 1.7248 1.1636 1.1179 Frc consts -- 0.6344 0.4655 0.5064 IR Inten -- 204.7638 0.0000 26.5468 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 -0.03 -0.02 0.05 0.04 0.00 -0.02 2 1 -0.04 0.33 0.12 -0.11 -0.19 -0.27 -0.01 0.39 0.24 3 1 -0.03 -0.12 -0.03 0.20 0.28 0.08 -0.12 0.09 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 0.18 0.27 0.02 -0.40 -0.24 6 1 0.04 -0.12 -0.02 0.21 -0.27 -0.08 -0.12 -0.10 -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 -0.18 -0.27 0.02 -0.40 -0.24 9 1 0.04 -0.12 -0.02 -0.21 0.27 0.08 -0.12 -0.10 -0.01 10 6 0.03 0.05 0.00 0.03 0.02 -0.05 0.04 0.00 -0.02 11 1 -0.04 0.33 0.12 0.11 0.19 0.27 -0.01 0.39 0.24 12 1 -0.03 -0.12 -0.03 -0.20 -0.28 -0.08 -0.12 0.09 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 0.38 0.20 -0.07 0.00 0.00 -0.16 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 0.38 0.20 0.07 0.00 0.00 -0.16 0.00 0.00 13 14 15 AU AU AG Frequencies -- 937.3809 983.3312 983.7420 Red. masses -- 1.2595 1.1679 1.6629 Frc consts -- 0.6521 0.6654 0.9482 IR Inten -- 0.9110 27.2826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 -0.04 -0.01 0.03 -0.10 0.02 0.03 2 1 -0.19 0.19 -0.15 -0.06 -0.19 -0.18 -0.13 -0.25 -0.27 3 1 0.28 0.22 0.09 0.06 0.24 0.06 0.10 -0.06 -0.01 4 6 0.00 0.01 -0.07 0.04 -0.01 0.03 0.09 0.03 0.03 5 1 -0.18 -0.20 0.15 0.07 -0.19 -0.19 0.14 -0.25 -0.27 6 1 0.29 -0.20 -0.09 -0.08 0.25 0.06 -0.09 -0.07 -0.01 7 6 0.00 0.01 -0.07 0.04 -0.01 0.03 -0.09 -0.03 -0.03 8 1 -0.18 -0.20 0.15 0.07 -0.19 -0.19 -0.14 0.25 0.27 9 1 0.29 -0.20 -0.09 -0.08 0.25 0.06 0.09 0.07 0.01 10 6 0.00 -0.01 0.07 -0.04 -0.01 0.03 0.10 -0.02 -0.03 11 1 -0.19 0.19 -0.15 -0.06 -0.19 -0.18 0.13 0.25 0.27 12 1 0.28 0.22 0.09 0.06 0.24 0.06 -0.10 0.06 0.01 13 6 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.00 0.09 0.02 14 1 0.18 0.01 0.00 -0.01 0.43 0.15 0.01 -0.33 -0.17 15 6 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.09 -0.02 16 1 0.18 0.01 0.00 -0.01 0.43 0.15 -0.01 0.33 0.17 16 17 18 AG AU AU Frequencies -- 995.7316 1031.9837 1044.3329 Red. masses -- 1.0422 1.6716 1.0407 Frc consts -- 0.6088 1.0489 0.6687 IR Inten -- 0.0000 0.2846 1.0009 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 -0.01 -0.01 -0.02 2 1 0.17 -0.25 0.07 -0.31 0.32 -0.12 -0.10 0.19 -0.03 3 1 -0.25 0.23 0.03 0.04 0.09 -0.01 0.15 -0.40 -0.10 4 6 0.01 -0.01 0.02 0.11 -0.02 -0.01 -0.01 0.01 0.02 5 1 0.16 0.26 -0.07 0.30 0.34 -0.12 -0.09 -0.19 0.03 6 1 -0.23 -0.24 -0.03 -0.04 0.07 -0.01 0.13 0.40 0.10 7 6 -0.01 0.01 -0.02 0.11 -0.02 -0.01 -0.01 0.01 0.02 8 1 -0.16 -0.26 0.07 0.30 0.34 -0.12 -0.09 -0.19 0.03 9 1 0.23 0.24 0.03 -0.04 0.07 -0.01 0.13 0.40 0.10 10 6 -0.01 -0.01 0.02 -0.11 -0.03 -0.01 -0.01 -0.01 -0.02 11 1 -0.17 0.25 -0.07 -0.31 0.32 -0.12 -0.10 0.19 -0.03 12 1 0.25 -0.23 -0.03 0.04 0.09 -0.01 0.15 -0.40 -0.10 13 6 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.00 14 1 0.27 0.01 0.00 0.00 -0.15 -0.01 0.16 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.00 16 1 -0.27 -0.01 0.00 0.00 -0.15 -0.01 0.16 0.00 0.00 19 20 21 AG AG AG Frequencies -- 1047.7724 1117.0482 1117.9180 Red. masses -- 1.3005 1.1990 1.2302 Frc consts -- 0.8412 0.8814 0.9058 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 0.03 -0.03 0.04 0.02 -0.06 -0.02 2 1 -0.26 0.36 -0.05 0.04 -0.07 0.01 -0.09 0.34 0.10 3 1 0.01 0.19 0.02 0.00 0.43 0.13 -0.06 0.32 0.05 4 6 0.08 -0.02 -0.01 -0.03 -0.03 0.04 0.01 0.06 0.02 5 1 0.24 0.38 -0.05 -0.04 -0.08 0.01 -0.07 -0.34 -0.10 6 1 -0.02 0.19 0.02 -0.03 0.42 0.13 -0.05 -0.33 -0.06 7 6 -0.08 0.02 0.01 0.03 0.03 -0.04 -0.01 -0.06 -0.02 8 1 -0.24 -0.38 0.05 0.04 0.08 -0.01 0.07 0.34 0.10 9 1 0.02 -0.19 -0.02 0.03 -0.42 -0.13 0.05 0.33 0.06 10 6 0.07 0.02 0.01 -0.03 0.03 -0.04 -0.02 0.06 0.02 11 1 0.26 -0.36 0.05 -0.04 0.07 -0.01 0.09 -0.34 -0.10 12 1 -0.01 -0.19 -0.02 0.00 -0.43 -0.13 0.06 -0.32 -0.05 13 6 0.00 0.00 -0.03 0.00 -0.01 0.04 -0.03 0.00 0.00 14 1 0.00 0.09 0.00 0.01 -0.27 -0.07 0.03 0.01 0.00 15 6 0.00 0.00 0.03 0.00 0.01 -0.04 0.03 0.00 0.00 16 1 0.00 -0.09 0.00 -0.01 0.27 0.07 -0.03 -0.01 0.00 22 23 24 AU AU AG Frequencies -- 1149.7325 1256.6047 1265.8087 Red. masses -- 1.3836 1.4137 1.8875 Frc consts -- 1.0776 1.3152 1.7818 IR Inten -- 1.2111 0.5557 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 -0.12 0.40 0.07 0.22 -0.16 0.02 -0.40 0.18 -0.02 4 6 -0.06 -0.06 -0.03 0.04 0.00 -0.05 0.01 0.03 -0.08 5 1 -0.07 0.18 0.16 0.07 0.10 -0.03 -0.08 -0.12 0.03 6 1 0.10 0.40 0.07 0.21 0.17 -0.02 0.39 0.20 -0.02 7 6 -0.06 -0.06 -0.03 0.04 0.00 -0.05 -0.01 -0.03 0.08 8 1 -0.07 0.18 0.16 0.07 0.10 -0.03 0.08 0.12 -0.03 9 1 0.10 0.40 0.07 0.21 0.17 -0.02 -0.39 -0.20 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 -0.12 0.40 0.07 0.22 -0.16 0.02 0.40 -0.18 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 -0.55 -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 -0.55 -0.02 0.00 0.00 -0.04 0.16 25 26 27 AG AU AU Frequencies -- 1292.6825 1294.5359 1433.7725 Red. masses -- 1.2920 2.0392 1.4014 Frc consts -- 1.2721 2.0134 1.6974 IR Inten -- 0.0000 3.3836 1.1338 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 -0.02 -0.05 -0.05 -0.07 0.22 0.04 -0.20 0.11 -0.24 3 1 -0.20 0.08 -0.03 0.39 -0.08 0.05 -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 0.04 -0.20 -0.12 0.24 6 1 -0.19 -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 0.04 -0.20 -0.12 0.24 9 1 0.19 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 0.02 0.05 0.05 -0.07 0.22 0.04 -0.20 0.11 -0.24 12 1 0.20 -0.08 0.03 0.39 -0.08 0.05 -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 -0.45 -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 -0.45 -0.01 0.00 28 29 30 AG AU AG Frequencies -- 1464.9998 1542.0494 1542.1499 Red. masses -- 1.2312 1.2548 1.2338 Frc consts -- 1.5569 1.7580 1.7288 IR Inten -- 0.0000 8.4871 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.06 0.01 -0.04 0.06 -0.01 0.03 2 1 -0.19 0.06 -0.30 0.16 -0.08 0.33 -0.15 0.06 -0.33 3 1 -0.26 -0.11 0.01 0.34 0.10 -0.05 -0.32 -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 -0.19 -0.07 0.30 -0.14 -0.09 0.30 0.15 0.07 -0.33 6 1 -0.27 0.09 -0.01 -0.31 0.07 -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 0.19 0.07 -0.30 -0.14 -0.09 0.30 -0.15 -0.07 0.33 9 1 0.27 -0.09 0.01 -0.31 0.07 -0.04 -0.32 0.08 -0.04 10 6 0.00 -0.01 -0.02 -0.06 0.01 -0.04 -0.06 0.01 -0.03 11 1 0.19 -0.06 0.30 0.16 -0.08 0.33 0.15 -0.06 0.33 12 1 0.26 0.11 -0.01 0.34 0.10 -0.05 0.32 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 -- 1549.2037 1600.1320 3127.0180 Red. masses -- 1.6321 2.8938 1.0582 Frc consts -- 2.3079 4.3655 6.0967 IR Inten -- 0.2304 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 -0.01 -0.02 2 1 -0.06 -0.01 -0.26 -0.01 0.04 -0.22 0.31 0.13 -0.16 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 0.03 -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 -0.33 7 6 0.09 0.00 -0.03 -0.13 -0.03 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 0.33 10 6 0.08 0.01 0.03 -0.13 0.03 -0.03 0.03 0.01 0.02 11 1 -0.06 -0.01 -0.26 0.01 -0.04 0.22 -0.31 -0.13 0.16 12 1 -0.31 -0.11 0.03 0.31 0.05 -0.07 -0.02 0.06 -0.34 13 6 -0.12 0.00 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 -0.12 0.00 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 AG AU Frequencies -- 3127.5507 3130.9707 3131.2223 Red. masses -- 1.0586 1.0605 1.0571 Frc consts -- 6.1007 6.1250 6.1065 IR Inten -- 22.6543 0.0000 57.0869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.00 0.02 2 1 0.32 0.13 -0.16 0.29 0.12 -0.14 -0.29 -0.12 0.15 3 1 0.02 -0.06 0.30 0.01 -0.05 0.27 -0.02 0.06 -0.34 4 6 0.03 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 5 1 -0.31 0.11 -0.15 -0.30 0.11 -0.15 -0.31 0.11 -0.15 6 1 -0.01 -0.05 0.28 -0.01 -0.06 0.28 -0.02 -0.07 0.35 7 6 0.03 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 8 1 -0.31 0.11 -0.15 0.30 -0.11 0.15 -0.31 0.11 -0.15 9 1 -0.01 -0.05 0.28 0.01 0.06 -0.28 -0.02 -0.07 0.35 10 6 -0.03 -0.01 -0.01 0.03 0.01 0.01 0.03 0.00 0.02 11 1 0.32 0.13 -0.16 -0.29 -0.12 0.14 -0.29 -0.12 0.15 12 1 0.02 -0.06 0.30 -0.01 0.05 -0.27 -0.02 0.06 -0.34 13 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 14 1 0.00 -0.09 0.20 0.00 0.12 -0.29 0.00 0.00 0.01 15 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 16 1 0.00 -0.09 0.20 0.00 -0.12 0.29 0.00 0.00 0.01 37 38 39 AU AG AU Frequencies -- 3140.7699 3142.4703 3196.2587 Red. masses -- 1.0883 1.0852 1.1149 Frc consts -- 6.3250 6.3138 6.7107 IR Inten -- 16.4809 0.0000 9.9495 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 -0.08 -0.03 0.04 -0.30 -0.13 0.14 3 1 -0.01 0.04 -0.19 -0.02 0.04 -0.23 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 0.04 -0.01 0.02 0.09 -0.03 0.04 -0.30 0.11 -0.14 6 1 0.01 0.04 -0.19 0.01 0.04 -0.23 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 0.04 -0.01 0.02 -0.09 0.03 -0.04 -0.30 0.11 -0.14 9 1 0.01 0.04 -0.19 -0.01 -0.04 0.23 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 0.08 0.03 -0.04 -0.30 -0.13 0.14 12 1 -0.01 0.04 -0.19 0.02 -0.04 0.23 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 0.59 -0.01 0.24 -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 0.59 0.01 -0.24 0.56 0.00 0.00 0.00 40 41 42 AG AG AU Frequencies -- 3199.1942 3200.6230 3202.2676 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7201 6.7232 6.7188 IR Inten -- 0.0000 0.0000 55.6981 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 -0.31 -0.13 0.14 0.27 0.11 -0.13 -0.27 -0.11 0.13 3 1 0.03 -0.07 0.36 -0.03 0.05 -0.33 0.03 -0.06 0.34 4 6 -0.02 0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.01 -0.04 5 1 0.27 -0.10 0.13 0.31 -0.11 0.14 0.29 -0.10 0.13 6 1 -0.03 -0.06 0.32 -0.03 -0.07 0.38 -0.03 -0.06 0.35 7 6 0.02 -0.01 0.04 0.02 -0.01 0.04 -0.02 0.01 -0.04 8 1 -0.27 0.10 -0.13 -0.31 0.11 -0.14 0.29 -0.10 0.13 9 1 0.03 0.06 -0.32 0.03 0.07 -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 0.31 0.13 -0.14 -0.27 -0.11 0.13 -0.27 -0.11 0.13 12 1 -0.03 0.07 -0.36 0.03 -0.05 0.33 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 -- 401.58474 445.54503 737.12800 X -0.02874 0.99959 0.00055 Y 0.99833 0.02873 -0.05016 Z 0.05015 0.00089 0.99874 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21568 0.19440 0.11750 Rotational constants (GHZ): 4.49405 4.05064 2.44834 1 imaginary frequencies ignored. Zero-point vibrational energy 371721.0 (Joules/Mol) 88.84344 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.64 356.65 535.91 549.60 633.02 (Kelvin) 694.50 733.80 1118.32 1136.79 1185.58 1261.56 1348.68 1414.79 1415.38 1432.63 1484.79 1502.56 1507.51 1607.18 1608.43 1654.21 1807.97 1821.21 1859.88 1862.55 2062.88 2107.81 2218.66 2218.81 2228.96 2302.23 4499.08 4499.84 4504.76 4505.12 4518.86 4521.31 4598.70 4602.92 4604.98 4607.34 Zero-point correction= 0.141581 (Hartree/Particle) Thermal correction to Energy= 0.147562 Thermal correction to Enthalpy= 0.148506 Thermal correction to Gibbs Free Energy= 0.112635 Sum of electronic and zero-point Energies= -234.425920 Sum of electronic and thermal Energies= -234.419939 Sum of electronic and thermal Enthalpies= -234.418995 Sum of electronic and thermal Free Energies= -234.454865 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.596 23.473 75.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.381 Vibrational 90.819 17.512 9.986 Vibration 1 0.635 1.848 2.186 Vibration 2 0.662 1.766 1.746 Vibration 3 0.744 1.529 1.070 Vibration 4 0.751 1.509 1.031 Vibration 5 0.800 1.383 0.827 Vibration 6 0.839 1.288 0.703 Vibration 7 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.155395D-51 -51.808563 -119.293626 Total V=0 0.206088D+14 13.314053 30.656740 Vib (Bot) 0.408966D-64 -64.388313 -148.259570 Vib (Bot) 1 0.102811D+01 0.012039 0.027721 Vib (Bot) 2 0.788137D+00 -0.103398 -0.238083 Vib (Bot) 3 0.487953D+00 -0.311622 -0.717535 Vib (Bot) 4 0.472662D+00 -0.325450 -0.749375 Vib (Bot) 5 0.392922D+00 -0.405693 -0.934143 Vib (Bot) 6 0.345676D+00 -0.461331 -1.062254 Vib (Bot) 7 0.319374D+00 -0.495701 -1.141394 Vib (V=0) 0.542380D+01 0.734304 1.690796 Vib (V=0) 1 0.164324D+01 0.215702 0.496672 Vib (V=0) 2 0.143336D+01 0.156355 0.360021 Vib (V=0) 3 0.119864D+01 0.078689 0.181188 Vib (V=0) 4 0.118805D+01 0.074834 0.172311 Vib (V=0) 5 0.113592D+01 0.055346 0.127439 Vib (V=0) 6 0.110786D+01 0.044484 0.102429 Vib (V=0) 7 0.109330D+01 0.038738 0.089196 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.130003D+06 5.113952 11.775310 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028400 0.000007044 -0.000006960 2 1 -0.000001550 0.000016113 0.000009858 3 1 -0.000009262 0.000000425 0.000014462 4 6 0.000017900 -0.000005189 -0.000014451 5 1 -0.000014272 -0.000011338 -0.000004297 6 1 -0.000008925 -0.000016076 0.000005300 7 6 -0.000017900 0.000005189 0.000014451 8 1 0.000014272 0.000011338 0.000004297 9 1 0.000008925 0.000016076 -0.000005300 10 6 0.000028400 -0.000007044 0.000006960 11 1 0.000001550 -0.000016113 -0.000009858 12 1 0.000009262 -0.000000425 -0.000014462 13 6 0.000010367 0.000012521 -0.000035087 14 1 0.000008181 -0.000008459 0.000004872 15 6 -0.000010367 -0.000012521 0.000035087 16 1 -0.000008181 0.000008459 -0.000004872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035087 RMS 0.000013677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020090 RMS 0.000004993 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 --- -0.03997 0.00459 0.00697 0.00909 0.01126 Eigenvalues --- 0.01522 0.02404 0.02534 0.03827 0.03990 Eigenvalues --- 0.04221 0.04449 0.05161 0.05298 0.05390 Eigenvalues --- 0.05654 0.05716 0.05769 0.05972 0.07073 Eigenvalues --- 0.07181 0.07446 0.08571 0.10487 0.11469 Eigenvalues --- 0.13661 0.14790 0.15118 0.34080 0.34724 Eigenvalues --- 0.34889 0.35055 0.35129 0.35213 0.35252 Eigenvalues --- 0.35521 0.35562 0.35657 0.35835 0.41310 Eigenvalues --- 0.44394 0.46579 Eigenvectors required to have negative eigenvalues: R7 R3 R11 R8 R14 1 -0.56660 0.56660 -0.11090 0.11090 0.11027 R4 D39 D10 D33 D25 1 -0.11027 0.10982 0.10982 0.10888 0.10888 Angle between quadratic step and forces= 58.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05996 R2 2.05727 -0.00001 0.00000 -0.00002 -0.00002 2.05724 R3 3.74278 0.00000 0.00000 0.00009 0.00009 3.74287 R4 2.66237 0.00002 0.00000 0.00003 0.00003 2.66240 R5 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05995 R6 2.05721 -0.00001 0.00000 -0.00002 -0.00002 2.05718 R7 3.74278 0.00000 0.00000 0.00009 0.00009 3.74287 R8 2.66220 0.00002 0.00000 0.00004 0.00004 2.66224 R9 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05995 R10 2.05721 -0.00001 0.00000 -0.00002 -0.00002 2.05718 R11 2.66220 0.00002 0.00000 0.00004 0.00004 2.66224 R12 2.05998 -0.00001 0.00000 -0.00002 -0.00002 2.05996 R13 2.05727 -0.00001 0.00000 -0.00002 -0.00002 2.05724 R14 2.66237 0.00002 0.00000 0.00003 0.00003 2.66240 R15 2.06135 -0.00001 0.00000 -0.00004 -0.00004 2.06131 R16 2.06135 -0.00001 0.00000 -0.00004 -0.00004 2.06131 A1 1.96778 0.00000 0.00000 0.00002 0.00002 1.96780 A2 1.78184 0.00000 0.00000 0.00000 0.00000 1.78184 A3 2.06430 0.00000 0.00000 -0.00001 -0.00001 2.06429 A4 1.70531 0.00000 0.00000 0.00000 0.00000 1.70531 A5 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A6 1.80260 0.00000 0.00000 -0.00002 -0.00002 1.80258 A7 1.96789 0.00000 0.00000 0.00002 0.00002 1.96790 A8 1.78132 0.00000 0.00000 0.00000 0.00000 1.78133 A9 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 A10 1.70480 0.00000 0.00000 0.00000 0.00000 1.70480 A11 2.06259 0.00000 0.00000 0.00001 0.00001 2.06260 A12 1.80240 0.00000 0.00000 -0.00002 -0.00002 1.80238 A13 1.78132 0.00000 0.00000 0.00000 0.00000 1.78133 A14 1.70480 0.00000 0.00000 0.00000 0.00000 1.70480 A15 1.80240 0.00000 0.00000 -0.00002 -0.00002 1.80238 A16 1.96789 0.00000 0.00000 0.00002 0.00002 1.96790 A17 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 A18 2.06259 0.00000 0.00000 0.00001 0.00001 2.06260 A19 1.78184 0.00000 0.00000 0.00000 0.00000 1.78184 A20 1.70531 0.00000 0.00000 0.00000 0.00000 1.70531 A21 1.80260 0.00000 0.00000 -0.00002 -0.00002 1.80258 A22 1.96778 0.00000 0.00000 0.00002 0.00002 1.96780 A23 2.06430 0.00000 0.00000 -0.00001 -0.00001 2.06429 A24 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 A25 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A26 2.05234 0.00000 0.00000 0.00001 0.00001 2.05236 A27 2.05260 0.00000 0.00000 0.00001 0.00001 2.05261 A28 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A29 2.05260 0.00000 0.00000 0.00001 0.00001 2.05261 A30 2.05234 0.00000 0.00000 0.00001 0.00001 2.05236 D1 -1.03760 0.00000 0.00000 -0.00003 -0.00003 -1.03763 D2 0.97531 0.00000 0.00000 -0.00001 -0.00001 0.97530 D3 3.09454 0.00000 0.00000 -0.00001 -0.00001 3.09453 D4 0.97548 0.00000 0.00000 -0.00001 -0.00001 0.97547 D5 2.98840 0.00000 0.00000 0.00001 0.00001 2.98841 D6 -1.17556 0.00000 0.00000 0.00001 0.00001 -1.17555 D7 3.09440 0.00000 0.00000 -0.00001 -0.00001 3.09439 D8 -1.17587 0.00000 0.00000 0.00001 0.00001 -1.17586 D9 0.94335 0.00000 0.00000 0.00001 0.00001 0.94337 D10 -3.09911 0.00000 0.00000 -0.00002 -0.00002 -3.09913 D11 -0.38622 0.00000 0.00000 0.00005 0.00005 -0.38616 D12 0.70944 0.00000 0.00000 -0.00005 -0.00005 0.70939 D13 -2.86085 0.00000 0.00000 0.00002 0.00002 -2.86083 D14 -1.14783 0.00000 0.00000 -0.00004 -0.00004 -1.14787 D15 1.56507 0.00000 0.00000 0.00003 0.00003 1.56510 D16 1.03760 0.00000 0.00000 0.00003 0.00003 1.03763 D17 -0.97548 0.00000 0.00000 0.00001 0.00001 -0.97547 D18 -3.09440 0.00000 0.00000 0.00001 0.00001 -3.09439 D19 -0.97531 0.00000 0.00000 0.00001 0.00001 -0.97530 D20 -2.98840 0.00000 0.00000 -0.00001 -0.00001 -2.98841 D21 1.17587 0.00000 0.00000 -0.00001 -0.00001 1.17586 D22 -3.09454 0.00000 0.00000 0.00001 0.00001 -3.09453 D23 1.17556 0.00000 0.00000 -0.00001 -0.00001 1.17555 D24 -0.94335 0.00000 0.00000 -0.00001 -0.00001 -0.94337 D25 3.09830 0.00000 0.00000 0.00003 0.00003 3.09833 D26 0.38535 0.00000 0.00000 -0.00004 -0.00004 0.38530 D27 -0.70901 0.00000 0.00000 0.00005 0.00005 -0.70897 D28 2.86122 0.00000 0.00000 -0.00002 -0.00002 2.86119 D29 1.14772 0.00000 0.00000 0.00004 0.00004 1.14776 D30 -1.56523 0.00000 0.00000 -0.00003 -0.00003 -1.56526 D31 -1.14772 0.00000 0.00000 -0.00004 -0.00004 -1.14776 D32 1.56523 0.00000 0.00000 0.00003 0.00003 1.56526 D33 -3.09830 0.00000 0.00000 -0.00003 -0.00003 -3.09833 D34 -0.38535 0.00000 0.00000 0.00004 0.00004 -0.38530 D35 0.70901 0.00000 0.00000 -0.00005 -0.00005 0.70897 D36 -2.86122 0.00000 0.00000 0.00002 0.00002 -2.86119 D37 1.14783 0.00000 0.00000 0.00004 0.00004 1.14787 D38 -1.56507 0.00000 0.00000 -0.00003 -0.00003 -1.56510 D39 3.09911 0.00000 0.00000 0.00002 0.00002 3.09913 D40 0.38622 0.00000 0.00000 -0.00005 -0.00005 0.38616 D41 -0.70944 0.00000 0.00000 0.00005 0.00005 -0.70939 D42 2.86085 0.00000 0.00000 -0.00002 -0.00002 2.86083 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.196551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,7) 1.9806 -DE/DX = 0.0 ! ! R4 R(1,15) 1.4089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0901 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,10) 1.9806 -DE/DX = 0.0 ! ! R8 R(4,15) 1.4088 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0886 -DE/DX = 0.0 ! ! R11 R(7,13) 1.4088 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0887 -DE/DX = 0.0 ! ! R14 R(10,13) 1.4089 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0908 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.7455 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.0921 -DE/DX = 0.0 ! ! A3 A(2,1,15) 118.2758 -DE/DX = 0.0 ! ! A4 A(3,1,7) 97.7069 -DE/DX = 0.0 ! ! A5 A(3,1,15) 118.1483 -DE/DX = 0.0 ! ! A6 A(7,1,15) 103.2815 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.7517 -DE/DX = 0.0 ! ! A8 A(5,4,10) 102.0623 -DE/DX = 0.0 ! ! A9 A(5,4,15) 118.2841 -DE/DX = 0.0 ! ! A10 A(6,4,10) 97.6776 -DE/DX = 0.0 ! ! A11 A(6,4,15) 118.1779 -DE/DX = 0.0 ! ! A12 A(10,4,15) 103.27 -DE/DX = 0.0 ! ! A13 A(1,7,8) 102.0623 -DE/DX = 0.0 ! ! A14 A(1,7,9) 97.6776 -DE/DX = 0.0 ! ! A15 A(1,7,13) 103.27 -DE/DX = 0.0 ! ! A16 A(8,7,9) 112.7517 -DE/DX = 0.0 ! ! A17 A(8,7,13) 118.2841 -DE/DX = 0.0 ! ! A18 A(9,7,13) 118.1779 -DE/DX = 0.0 ! ! A19 A(4,10,11) 102.0921 -DE/DX = 0.0 ! ! A20 A(4,10,12) 97.7069 -DE/DX = 0.0 ! ! A21 A(4,10,13) 103.2815 -DE/DX = 0.0 ! ! A22 A(11,10,12) 112.7455 -DE/DX = 0.0 ! ! A23 A(11,10,13) 118.2758 -DE/DX = 0.0 ! ! A24 A(12,10,13) 118.1483 -DE/DX = 0.0 ! ! A25 A(7,13,10) 120.2242 -DE/DX = 0.0 ! ! A26 A(7,13,14) 117.5906 -DE/DX = 0.0 ! ! A27 A(10,13,14) 117.6053 -DE/DX = 0.0 ! ! A28 A(1,15,4) 120.2242 -DE/DX = 0.0 ! ! A29 A(1,15,16) 117.6053 -DE/DX = 0.0 ! ! A30 A(4,15,16) 117.5906 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -59.4501 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 55.8814 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) 177.304 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 55.8911 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 171.2227 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -67.3547 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) 177.296 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -67.3725 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 54.0501 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -177.566 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -22.1286 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 40.6479 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -163.9147 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -65.7656 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 89.6718 -DE/DX = 0.0 ! ! D16 D(5,4,10,11) 59.4501 -DE/DX = 0.0 ! ! D17 D(5,4,10,12) -55.8911 -DE/DX = 0.0 ! ! D18 D(5,4,10,13) -177.296 -DE/DX = 0.0 ! ! D19 D(6,4,10,11) -55.8814 -DE/DX = 0.0 ! ! D20 D(6,4,10,12) -171.2227 -DE/DX = 0.0 ! ! D21 D(6,4,10,13) 67.3725 -DE/DX = 0.0 ! ! D22 D(15,4,10,11) -177.304 -DE/DX = 0.0 ! ! D23 D(15,4,10,12) 67.3547 -DE/DX = 0.0 ! ! D24 D(15,4,10,13) -54.0501 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 177.5197 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) 22.0787 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -40.6234 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) 163.9357 -DE/DX = 0.0 ! ! D29 D(10,4,15,1) 65.7596 -DE/DX = 0.0 ! ! D30 D(10,4,15,16) -89.6813 -DE/DX = 0.0 ! ! D31 D(1,7,13,10) -65.7596 -DE/DX = 0.0 ! ! D32 D(1,7,13,14) 89.6813 -DE/DX = 0.0 ! ! D33 D(8,7,13,10) -177.5197 -DE/DX = 0.0 ! ! D34 D(8,7,13,14) -22.0787 -DE/DX = 0.0 ! ! D35 D(9,7,13,10) 40.6234 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -163.9357 -DE/DX = 0.0 ! ! D37 D(4,10,13,7) 65.7656 -DE/DX = 0.0 ! ! D38 D(4,10,13,14) -89.6718 -DE/DX = 0.0 ! ! D39 D(11,10,13,7) 177.566 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 22.1286 -DE/DX = 0.0 ! ! D41 D(12,10,13,7) -40.6479 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 18:08:38 2016.