Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7952. 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 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- chair_part1 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35985 1.08793 0.63544 H 1.38775 1.35959 0.7986 C -0.24248 0.24412 1.55915 H 0.29427 -0.12795 2.40953 H -1.26624 -0.06067 1.44759 C -0.27747 1.6041 -0.48504 H -1.30299 1.36726 -0.69872 H 0.233 2.25295 -1.1692 C -0.35985 -1.08793 -0.63544 H -1.38775 -1.35959 -0.7986 C 0.27747 -1.6041 0.48504 H -0.233 -2.25295 1.1692 H 1.30299 -1.36726 0.69872 C 0.24248 -0.24412 -1.55915 H 1.26624 0.06067 -1.44759 H -0.29427 0.12795 -2.40953 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.42D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and H7 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.341 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.341 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 94.7731 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 88.7041 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 86.3399 calculate D2E/DX2 analytically ! ! A10 A(3,4,13) 79.6194 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 88.4643 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 86.7478 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 94.8374 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 81.414 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.8482 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.8465 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 88.4643 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 94.8374 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 86.7478 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 121.4215 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 121.1209 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 117.4576 calculate D2E/DX2 analytically ! ! A27 A(4,13,11) 81.414 calculate D2E/DX2 analytically ! ! A28 A(6,14,9) 94.7731 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 86.3399 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 88.7041 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 121.122 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 121.42 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4581 calculate D2E/DX2 analytically ! ! A34 A(7,16,14) 79.6194 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.399 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 88.601 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 94.731 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -85.269 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -72.1407 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,13) 107.8593 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,13) 22.6614 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) -55.6998 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -177.1067 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,13) 65.5915 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) -177.1237 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) 61.4693 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) -55.8325 calculate D2E/DX2 analytically ! ! D22 D(5,3,11,9) 65.2561 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,12) -56.1508 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,13) -173.4526 calculate D2E/DX2 analytically ! ! D25 D(3,4,13,11) -52.937 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,16) -108.7651 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) 71.2349 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,16) -22.5299 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,9) 55.6998 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,15) -65.2561 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,16) 177.1237 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) -65.5915 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 173.4526 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 55.8325 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,9) 177.1067 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 56.1508 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -61.4693 calculate D2E/DX2 analytically ! ! D38 D(6,7,16,14) 52.937 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -94.731 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,3) 85.269 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,6) 91.399 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -88.601 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D51 D(3,11,13,4) 22.5299 calculate D2E/DX2 analytically ! ! D52 D(9,11,13,4) 108.7651 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,4) -71.2349 calculate D2E/DX2 analytically ! ! D54 D(6,14,16,7) -22.6614 calculate D2E/DX2 analytically ! ! D55 D(9,14,16,7) 72.1407 calculate D2E/DX2 analytically ! ! D56 D(15,14,16,7) -107.8593 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359851 1.087928 0.635441 2 1 0 1.387750 1.359591 0.798604 3 6 0 -0.242484 0.244118 1.559150 4 1 0 0.294274 -0.127946 2.409526 5 1 0 -1.266245 -0.060668 1.447590 6 6 0 -0.277472 1.604104 -0.485036 7 1 0 -1.302991 1.367260 -0.698725 8 1 0 0.232996 2.252953 -1.169201 9 6 0 -0.359851 -1.087928 -0.635441 10 1 0 -1.387750 -1.359591 -0.798604 11 6 0 0.277472 -1.604104 0.485036 12 1 0 -0.232996 -2.252953 1.169201 13 1 0 1.302991 -1.367260 0.698725 14 6 0 0.242484 -0.244118 -1.559150 15 1 0 1.266245 0.060668 -1.447590 16 1 0 -0.294274 0.127946 -2.409526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.620584 3.331807 2.569893 3.259029 2.493156 10 H 3.331807 4.201002 3.072868 3.825997 2.597566 11 C 2.697489 3.180334 2.200000 2.425487 2.385742 12 H 3.434800 3.976761 2.527353 2.516361 2.439511 13 H 2.630868 2.729995 2.392773 2.340993 2.978078 14 C 2.569893 3.072868 3.193331 3.970714 3.369035 15 H 2.493156 2.597566 3.369035 3.982166 3.848413 16 H 3.259029 3.825997 3.970714 4.861598 3.982166 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.697489 2.630868 3.434800 0.000000 10 H 3.180334 2.729995 3.976761 1.075639 0.000000 11 C 3.397293 3.567654 4.197066 1.388555 2.116715 12 H 4.197066 4.211885 5.097887 2.151768 2.450267 13 H 3.567654 4.027605 4.211885 2.150131 3.079308 14 C 2.200000 2.392773 2.527353 1.388547 2.116689 15 H 2.385742 2.978078 2.439511 2.150127 3.079286 16 H 2.425487 2.340993 2.516361 2.151751 2.450210 11 12 13 14 15 11 C 0.000000 12 H 1.072224 0.000000 13 H 1.073986 1.834409 0.000000 14 C 2.455500 3.421315 2.735712 0.000000 15 H 2.735723 3.801073 2.578176 1.073977 0.000000 16 H 3.421313 4.298805 3.801069 1.072232 1.834412 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 0.359851 1.087928 0.635441 2 1 0 1.387750 1.359591 0.798604 3 6 0 -0.242484 0.244118 1.559150 4 1 0 0.294274 -0.127946 2.409526 5 1 0 -1.266245 -0.060668 1.447590 6 6 0 -0.277472 1.604104 -0.485036 7 1 0 -1.302991 1.367260 -0.698725 8 1 0 0.232996 2.252953 -1.169201 9 6 0 -0.359851 -1.087928 -0.635441 10 1 0 -1.387750 -1.359591 -0.798604 11 6 0 0.277472 -1.604104 0.485036 12 1 0 -0.232996 -2.252953 1.169201 13 1 0 1.302991 -1.367260 0.698725 14 6 0 0.242484 -0.244118 -1.559150 15 1 0 1.266245 0.060668 -1.447590 16 1 0 -0.294274 0.127946 -2.409526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5243690 3.9910120 2.4771124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2371092222 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.573960985 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.88D-02 9.10D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.12D-03 1.83D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.25D-05 1.33D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.54D-07 1.42D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.25D-09 1.30D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.43D-11 1.14D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.17D-13 1.01D-07. 5 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.87D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 173 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17529 -11.17501 -11.16647 -11.16625 -11.15479 Alpha occ. eigenvalues -- -11.15441 -1.09883 -1.02738 -0.95288 -0.87195 Alpha occ. eigenvalues -- -0.76276 -0.75497 -0.65469 -0.63901 -0.61574 Alpha occ. eigenvalues -- -0.58137 -0.54070 -0.51865 -0.50254 -0.49932 Alpha occ. eigenvalues -- -0.48213 -0.29519 -0.27768 Alpha virt. eigenvalues -- 0.13434 0.19062 0.26898 0.27717 0.28203 Alpha virt. eigenvalues -- 0.29444 0.33283 0.34303 0.36852 0.37352 Alpha virt. eigenvalues -- 0.38525 0.39103 0.42395 0.52851 0.55677 Alpha virt. eigenvalues -- 0.57683 0.60780 0.88979 0.89157 0.91794 Alpha virt. eigenvalues -- 0.94305 0.96660 1.00466 1.03827 1.05295 Alpha virt. eigenvalues -- 1.06044 1.08802 1.12597 1.15174 1.18629 Alpha virt. eigenvalues -- 1.22321 1.29307 1.30948 1.32183 1.34715 Alpha virt. eigenvalues -- 1.35931 1.37144 1.41873 1.42336 1.42919 Alpha virt. eigenvalues -- 1.48774 1.55879 1.61264 1.64146 1.72327 Alpha virt. eigenvalues -- 1.78233 1.83419 2.15663 2.15897 2.26855 Alpha virt. eigenvalues -- 2.75629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338715 0.404738 0.459544 -0.046539 -0.050799 0.453722 2 H 0.404738 0.454321 -0.038157 -0.001322 0.001849 -0.039196 3 C 0.459544 -0.038157 5.369602 0.392892 0.401381 -0.093802 4 H -0.046539 -0.001322 0.392892 0.456167 -0.020435 0.002368 5 H -0.050799 0.001849 0.401381 -0.020435 0.460378 0.001704 6 C 0.453722 -0.039196 -0.093802 0.002368 0.001704 5.342247 7 H -0.049875 0.001829 0.001784 0.000004 0.001364 0.398370 8 H -0.046560 -0.001276 0.002352 -0.000045 0.000008 0.391115 9 C -0.090425 0.000736 -0.065187 0.000774 -0.006387 -0.045370 10 H 0.000736 0.000004 0.000353 -0.000008 0.000571 0.000339 11 C -0.045370 0.000339 0.046855 -0.006862 -0.015658 -0.010724 12 H 0.000924 -0.000005 -0.004767 -0.000593 -0.000437 0.000031 13 H -0.003637 0.000589 -0.014065 -0.000938 0.001060 0.000309 14 C -0.065187 0.000353 -0.020835 0.000171 0.000652 0.046855 15 H -0.006387 0.000571 0.000652 -0.000005 0.000019 -0.015658 16 H 0.000774 -0.000008 0.000171 0.000000 -0.000005 -0.006862 7 8 9 10 11 12 1 C -0.049875 -0.046560 -0.090425 0.000736 -0.045370 0.000924 2 H 0.001829 -0.001276 0.000736 0.000004 0.000339 -0.000005 3 C 0.001784 0.002352 -0.065187 0.000353 0.046855 -0.004767 4 H 0.000004 -0.000045 0.000774 -0.000008 -0.006862 -0.000593 5 H 0.001364 0.000008 -0.006387 0.000571 -0.015658 -0.000437 6 C 0.398370 0.391115 -0.045370 0.000339 -0.010724 0.000031 7 H 0.454731 -0.020611 -0.003637 0.000589 0.000309 0.000000 8 H -0.020611 0.454086 0.000924 -0.000005 0.000031 0.000000 9 C -0.003637 0.000924 5.338715 0.404738 0.453722 -0.046560 10 H 0.000589 -0.000005 0.404738 0.454321 -0.039196 -0.001276 11 C 0.000309 0.000031 0.453722 -0.039196 5.342247 0.391115 12 H 0.000000 0.000000 -0.046560 -0.001276 0.391115 0.454086 13 H 0.000013 0.000000 -0.049875 0.001829 0.398370 -0.020611 14 C -0.014065 -0.004767 0.459544 -0.038157 -0.093802 0.002352 15 H 0.001060 -0.000437 -0.050799 0.001849 0.001704 0.000008 16 H -0.000938 -0.000593 -0.046539 -0.001322 0.002368 -0.000045 13 14 15 16 1 C -0.003637 -0.065187 -0.006387 0.000774 2 H 0.000589 0.000353 0.000571 -0.000008 3 C -0.014065 -0.020835 0.000652 0.000171 4 H -0.000938 0.000171 -0.000005 0.000000 5 H 0.001060 0.000652 0.000019 -0.000005 6 C 0.000309 0.046855 -0.015658 -0.006862 7 H 0.000013 -0.014065 0.001060 -0.000938 8 H 0.000000 -0.004767 -0.000437 -0.000593 9 C -0.049875 0.459544 -0.050799 -0.046539 10 H 0.001829 -0.038157 0.001849 -0.001322 11 C 0.398370 -0.093802 0.001704 0.002368 12 H -0.020611 0.002352 0.000008 -0.000045 13 H 0.454731 0.001784 0.001364 0.000004 14 C 0.001784 5.369602 0.401381 0.392892 15 H 0.001364 0.401381 0.460378 -0.020435 16 H 0.000004 0.392892 -0.020435 0.456167 Mulliken charges: 1 1 C -0.254372 2 H 0.214635 3 C -0.438772 4 H 0.224371 5 H 0.224734 6 C -0.425447 7 H 0.229073 8 H 0.225778 9 C -0.254372 10 H 0.214635 11 C -0.425447 12 H 0.225778 13 H 0.229073 14 C -0.438772 15 H 0.224734 16 H 0.224371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039737 3 C 0.010334 6 C 0.029403 9 C -0.039737 11 C 0.029403 14 C 0.010334 APT charges: 1 1 C -0.506224 2 H 0.465222 3 C -0.839934 4 H 0.500380 5 H 0.337053 6 C -0.827219 7 H 0.343811 8 H 0.526912 9 C -0.506224 10 H 0.465222 11 C -0.827219 12 H 0.526912 13 H 0.343811 14 C -0.839934 15 H 0.337053 16 H 0.500380 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041002 3 C -0.002502 6 C 0.043504 9 C -0.041002 11 C 0.043504 14 C -0.002502 Electronic spatial extent (au): = 569.9110 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= -36.5051 YY= -42.6980 ZZ= -39.0523 XY= 2.0468 XZ= 1.5852 YZ= -5.7031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9133 YY= -3.2796 ZZ= 0.3662 XY= 2.0468 XZ= 1.5852 YZ= -5.7031 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= -90.8305 YYYY= -384.8871 ZZZZ= -323.5511 XXXY= 4.3460 XXXZ= 0.6630 YYYX= 11.8882 YYYZ= -19.7722 ZZZX= 6.8947 ZZZY= -16.3826 XXYY= -75.6602 XXZZ= -69.0611 YYZZ= -118.4116 XXYZ= -0.8781 YYXZ= -0.0458 ZZXY= 3.3274 N-N= 2.312371092222D+02 E-N=-1.000664609458D+03 KE= 2.311784906828D+02 Symmetry AG KE= 1.141745316488D+02 Symmetry AU KE= 1.170039590341D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.370 -0.940 72.611 0.764 -7.629 72.563 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 -0.022844148 0.051568939 0.038784370 2 1 0.000480682 -0.000530741 -0.000591733 3 6 0.017175853 -0.015837707 -0.027981003 4 1 -0.003679568 0.009411390 0.005995797 5 1 -0.001882271 0.014471659 0.011043671 6 6 0.017068632 -0.041941108 0.000677232 7 1 -0.002163244 0.014618328 0.008837074 8 1 -0.002238492 0.005415501 0.003898671 9 6 0.022844148 -0.051568939 -0.038784370 10 1 -0.000480682 0.000530741 0.000591733 11 6 -0.017068632 0.041941108 -0.000677232 12 1 0.002238492 -0.005415501 -0.003898671 13 1 0.002163244 -0.014618328 -0.008837074 14 6 -0.017175853 0.015837707 0.027981003 15 1 0.001882271 -0.014471659 -0.011043671 16 1 0.003679568 -0.009411390 -0.005995797 ------------------------------------------------------------------- Cartesian Forces: Max 0.051568939 RMS 0.019240732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019019625 RMS 0.006656788 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05301 0.00708 0.00738 0.01234 0.01292 Eigenvalues --- 0.01526 0.01600 0.01630 0.02147 0.02600 Eigenvalues --- 0.02953 0.02985 0.03247 0.04642 0.04731 Eigenvalues --- 0.05315 0.05385 0.06049 0.06256 0.06337 Eigenvalues --- 0.06815 0.06889 0.08430 0.09424 0.13702 Eigenvalues --- 0.14745 0.14959 0.15969 0.31618 0.34530 Eigenvalues --- 0.34971 0.35658 0.37371 0.38947 0.39002 Eigenvalues --- 0.39758 0.39800 0.40383 0.40387 0.42691 Eigenvalues --- 0.48683 0.53530 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D50 D26 1 0.46538 -0.46538 -0.17482 -0.17482 -0.17019 D52 D1 D47 R2 R14 1 -0.17019 -0.15500 -0.15500 -0.13798 0.13798 RFO step: Lambda0=0.000000000D+00 Lambda=-3.77267057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.04859424 RMS(Int)= 0.00389704 Iteration 2 RMS(Cart)= 0.00291085 RMS(Int)= 0.00191007 Iteration 3 RMS(Cart)= 0.00000981 RMS(Int)= 0.00191004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191004 ClnCor: largest displacement from symmetrization is 5.77D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00024 0.00000 -0.00061 -0.00061 2.03206 R2 2.62397 -0.01902 0.00000 -0.02747 -0.02747 2.59650 R3 2.62399 -0.01484 0.00000 -0.02207 -0.02207 2.60191 R4 2.02622 -0.00374 0.00000 -0.00429 -0.00428 2.02194 R5 2.02952 -0.00346 0.00000 -0.00631 -0.00631 2.02321 R6 4.15740 0.01500 0.00000 -0.00098 0.00030 4.15770 R7 4.42384 0.01095 0.00000 0.13682 0.13562 4.55946 R8 2.02954 -0.00227 0.00000 -0.00817 -0.00811 2.02143 R9 2.02621 -0.00028 0.00000 0.00102 0.00102 2.02723 R10 4.15740 0.01500 0.00000 -0.00098 0.00030 4.15770 R11 4.42384 0.01095 0.00000 0.13682 0.13562 4.55946 R12 2.03266 0.00024 0.00000 -0.00061 -0.00061 2.03206 R13 2.62399 -0.01484 0.00000 -0.02207 -0.02207 2.60191 R14 2.62397 -0.01902 0.00000 -0.02747 -0.02747 2.59650 R15 2.02621 -0.00028 0.00000 0.00102 0.00102 2.02723 R16 2.02954 -0.00227 0.00000 -0.00817 -0.00811 2.02143 R17 2.02952 -0.00346 0.00000 -0.00631 -0.00631 2.02321 R18 2.02622 -0.00374 0.00000 -0.00429 -0.00428 2.02194 A1 2.05681 0.00258 0.00000 0.01782 0.01710 2.07391 A2 2.05684 0.00219 0.00000 0.00654 0.00605 2.06289 A3 2.16954 -0.00478 0.00000 -0.02436 -0.03026 2.13927 A4 2.11918 -0.00277 0.00000 -0.00812 -0.01141 2.10777 A5 2.11398 0.00245 0.00000 0.00486 -0.00036 2.11361 A6 1.65410 0.00230 0.00000 0.03763 0.03903 1.69313 A7 2.05003 0.00033 0.00000 0.00325 -0.00171 2.04832 A8 1.54818 0.00343 0.00000 0.05716 0.05715 1.60533 A9 1.50692 0.00259 0.00000 0.05747 0.05725 1.56416 A10 1.38962 -0.00155 0.00000 -0.04790 -0.04732 1.34230 A11 2.11396 0.00365 0.00000 0.01911 0.01333 2.12729 A12 2.11920 -0.00256 0.00000 -0.00937 -0.01398 2.10523 A13 1.54399 0.01067 0.00000 0.09831 0.09927 1.64327 A14 2.05002 -0.00108 0.00000 -0.00974 -0.01221 2.03782 A15 1.51403 -0.00360 0.00000 0.01737 0.01676 1.53080 A16 1.65523 0.00172 0.00000 0.03228 0.03200 1.68722 A17 1.42094 0.00466 0.00000 -0.00941 -0.00921 1.41174 A18 2.05684 0.00219 0.00000 0.00654 0.00605 2.06289 A19 2.05681 0.00258 0.00000 0.01782 0.01710 2.07391 A20 2.16954 -0.00478 0.00000 -0.02436 -0.03026 2.13927 A21 1.54399 0.01067 0.00000 0.09831 0.09927 1.64327 A22 1.65523 0.00172 0.00000 0.03228 0.03200 1.68722 A23 1.51403 -0.00360 0.00000 0.01737 0.01676 1.53080 A24 2.11920 -0.00256 0.00000 -0.00937 -0.01398 2.10523 A25 2.11396 0.00365 0.00000 0.01911 0.01333 2.12729 A26 2.05002 -0.00108 0.00000 -0.00974 -0.01221 2.03782 A27 1.42094 0.00466 0.00000 -0.00941 -0.00921 1.41174 A28 1.65410 0.00230 0.00000 0.03763 0.03903 1.69313 A29 1.50692 0.00259 0.00000 0.05747 0.05725 1.56416 A30 1.54818 0.00343 0.00000 0.05716 0.05715 1.60533 A31 2.11398 0.00245 0.00000 0.00486 -0.00036 2.11361 A32 2.11918 -0.00277 0.00000 -0.00812 -0.01141 2.10777 A33 2.05003 0.00033 0.00000 0.00325 -0.00171 2.04832 A34 1.38962 -0.00155 0.00000 -0.04790 -0.04732 1.34230 D1 0.00000 0.00220 0.00000 0.07765 0.07838 0.07838 D2 3.14159 -0.00756 0.00000 -0.10207 -0.10196 3.03963 D3 -1.59521 -0.00298 0.00000 -0.01184 -0.01113 -1.60634 D4 3.14159 -0.00889 0.00000 -0.05324 -0.05194 3.08965 D5 0.00000 -0.01865 0.00000 -0.23296 -0.23228 -0.23228 D6 1.54638 -0.01407 0.00000 -0.14274 -0.14145 1.40493 D7 3.14159 0.00085 0.00000 0.05968 0.06115 -3.08044 D8 0.00000 -0.00962 0.00000 -0.11662 -0.11606 -0.11606 D9 1.65337 -0.00115 0.00000 -0.01896 -0.01936 1.63401 D10 0.00000 0.01193 0.00000 0.19057 0.19070 0.19070 D11 3.14159 0.00146 0.00000 0.01428 0.01349 -3.12811 D12 -1.48822 0.00993 0.00000 0.11193 0.11018 -1.37804 D13 -1.25909 -0.00664 0.00000 -0.08846 -0.08866 -1.34776 D14 1.88250 0.00277 0.00000 0.08493 0.08514 1.96763 D15 0.39552 -0.00192 0.00000 -0.00965 -0.00908 0.38643 D16 -0.97215 -0.00385 0.00000 -0.01539 -0.01298 -0.98513 D17 -3.09110 -0.00220 0.00000 -0.01478 -0.01480 -3.10590 D18 1.14479 -0.00084 0.00000 -0.00550 -0.00392 1.14087 D19 -3.09139 -0.00141 0.00000 -0.01297 -0.01132 -3.10271 D20 1.07284 0.00024 0.00000 -0.01236 -0.01313 1.05971 D21 -0.97446 0.00160 0.00000 -0.00307 -0.00225 -0.97671 D22 1.13893 -0.00130 0.00000 -0.00804 -0.00684 1.13209 D23 -0.98002 0.00036 0.00000 -0.00743 -0.00866 -0.98867 D24 -3.02732 0.00172 0.00000 0.00185 0.00223 -3.02509 D25 -0.92392 0.00066 0.00000 0.02198 0.02183 -0.90210 D26 -1.89831 -0.00747 0.00000 -0.11224 -0.11408 -2.01239 D27 1.24328 0.00260 0.00000 0.05730 0.05664 1.29992 D28 -0.39322 0.00250 0.00000 0.01172 0.01211 -0.38111 D29 0.97215 0.00385 0.00000 0.01539 0.01298 0.98513 D30 -1.13893 0.00130 0.00000 0.00804 0.00684 -1.13209 D31 3.09139 0.00141 0.00000 0.01297 0.01132 3.10271 D32 -1.14479 0.00084 0.00000 0.00550 0.00392 -1.14087 D33 3.02732 -0.00172 0.00000 -0.00185 -0.00223 3.02509 D34 0.97446 -0.00160 0.00000 0.00307 0.00225 0.97671 D35 3.09110 0.00220 0.00000 0.01478 0.01480 3.10590 D36 0.98002 -0.00036 0.00000 0.00743 0.00866 0.98867 D37 -1.07284 -0.00024 0.00000 0.01236 0.01313 -1.05971 D38 0.92392 -0.00066 0.00000 -0.02198 -0.02183 0.90210 D39 -1.65337 0.00115 0.00000 0.01896 0.01936 -1.63401 D40 0.00000 0.00962 0.00000 0.11662 0.11606 0.11606 D41 3.14159 -0.00085 0.00000 -0.05968 -0.06115 3.08044 D42 1.48822 -0.00993 0.00000 -0.11193 -0.11018 1.37804 D43 3.14159 -0.00146 0.00000 -0.01428 -0.01349 3.12811 D44 0.00000 -0.01193 0.00000 -0.19057 -0.19070 -0.19070 D45 1.59521 0.00298 0.00000 0.01184 0.01113 1.60634 D46 3.14159 0.00756 0.00000 0.10207 0.10196 -3.03963 D47 0.00000 -0.00220 0.00000 -0.07765 -0.07838 -0.07838 D48 -1.54638 0.01407 0.00000 0.14274 0.14145 -1.40493 D49 0.00000 0.01865 0.00000 0.23296 0.23228 0.23228 D50 3.14159 0.00889 0.00000 0.05324 0.05194 -3.08965 D51 0.39322 -0.00250 0.00000 -0.01172 -0.01211 0.38111 D52 1.89831 0.00747 0.00000 0.11224 0.11408 2.01239 D53 -1.24328 -0.00260 0.00000 -0.05730 -0.05664 -1.29992 D54 -0.39552 0.00192 0.00000 0.00965 0.00908 -0.38643 D55 1.25909 0.00664 0.00000 0.08846 0.08866 1.34776 D56 -1.88250 -0.00277 0.00000 -0.08493 -0.08514 -1.96763 Item Value Threshold Converged? Maximum Force 0.019020 0.000450 NO RMS Force 0.006657 0.000300 NO Maximum Displacement 0.157248 0.001800 NO RMS Displacement 0.050650 0.001200 NO Predicted change in Energy=-2.774308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358641 1.149345 0.700979 2 1 0 1.381807 1.436805 0.864705 3 6 0 -0.227806 0.262690 1.571513 4 1 0 0.296756 -0.081460 2.438244 5 1 0 -1.268617 0.022544 1.498655 6 6 0 -0.258197 1.570253 -0.455796 7 1 0 -1.289435 1.365476 -0.652940 8 1 0 0.233860 2.254380 -1.119631 9 6 0 -0.358641 -1.149345 -0.700979 10 1 0 -1.381807 -1.436805 -0.864705 11 6 0 0.258197 -1.570253 0.455796 12 1 0 -0.233860 -2.254380 1.119631 13 1 0 1.289435 -1.365476 0.652940 14 6 0 0.227806 -0.262690 -1.571513 15 1 0 1.268617 -0.022544 -1.498655 16 1 0 -0.296756 0.081460 -2.438244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075318 0.000000 3 C 1.374011 2.113996 0.000000 4 H 2.129976 2.441002 1.069966 0.000000 5 H 2.133995 3.070306 1.070638 1.828671 0.000000 6 C 1.376874 2.109773 2.412598 3.378106 2.690025 7 H 2.143820 3.073088 2.700256 3.763648 2.536387 8 H 2.133376 2.433886 3.379678 4.256592 3.754191 9 C 2.786387 3.488366 2.678653 3.380037 2.653256 10 H 3.488366 4.345809 3.186716 3.945124 2.779924 11 C 2.732474 3.236063 2.200160 2.479535 2.440433 12 H 3.480182 4.037352 2.557318 2.596513 2.529578 13 H 2.681979 2.811789 2.407639 2.412762 3.030753 14 C 2.678653 3.186716 3.219041 4.014443 3.427328 15 H 2.653256 2.779924 3.427328 4.055510 3.927271 16 H 3.380037 3.945124 4.014443 4.915175 4.055510 6 7 8 9 10 6 C 0.000000 7 H 1.069697 0.000000 8 H 1.072766 1.824384 0.000000 9 C 2.732474 2.681979 3.480182 0.000000 10 H 3.236063 2.811789 4.037352 1.075318 0.000000 11 C 3.310655 3.498995 4.136469 1.376874 2.109773 12 H 4.136469 4.166486 5.055885 2.133376 2.433886 13 H 3.498995 3.976681 4.166486 2.143820 3.073088 14 C 2.200160 2.407639 2.557318 1.374011 2.113996 15 H 2.440433 3.030753 2.529578 2.133995 3.070306 16 H 2.479535 2.412762 2.596513 2.129976 2.441002 11 12 13 14 15 11 C 0.000000 12 H 1.072766 0.000000 13 H 1.069697 1.824384 0.000000 14 C 2.412598 3.379678 2.700256 0.000000 15 H 2.690025 3.754191 2.536387 1.070638 0.000000 16 H 3.378106 4.256592 3.763648 1.069966 1.828671 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 0.358641 1.149345 0.700979 2 1 0 1.381807 1.436805 0.864705 3 6 0 -0.227806 0.262690 1.571513 4 1 0 0.296756 -0.081460 2.438244 5 1 0 -1.268617 0.022544 1.498655 6 6 0 -0.258197 1.570253 -0.455796 7 1 0 -1.289435 1.365476 -0.652940 8 1 0 0.233860 2.254380 -1.119631 9 6 0 -0.358641 -1.149345 -0.700979 10 1 0 -1.381807 -1.436805 -0.864705 11 6 0 0.258197 -1.570253 0.455796 12 1 0 -0.233860 -2.254380 1.119631 13 1 0 1.289435 -1.365476 0.652940 14 6 0 0.227806 -0.262690 -1.571513 15 1 0 1.268617 -0.022544 -1.498655 16 1 0 -0.296756 0.081460 -2.438244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5594713 3.8688316 2.4274292 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4672296904 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001507 -0.000034 0.000380 Ang= -0.18 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) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601741622 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0014 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 -0.012043723 0.027186394 0.016460666 2 1 0.000245149 -0.000602735 0.000065508 3 6 0.010314073 -0.020669905 -0.013178989 4 1 -0.003044541 0.005457550 0.006632505 5 1 -0.001988661 0.007725920 0.006636411 6 6 0.013168570 -0.023918476 -0.010361287 7 1 -0.003841043 0.009844283 0.006924469 8 1 -0.002277342 0.003399888 0.001446086 9 6 0.012043723 -0.027186394 -0.016460666 10 1 -0.000245149 0.000602735 -0.000065508 11 6 -0.013168570 0.023918476 0.010361287 12 1 0.002277342 -0.003399888 -0.001446086 13 1 0.003841043 -0.009844283 -0.006924469 14 6 -0.010314073 0.020669905 0.013178989 15 1 0.001988661 -0.007725920 -0.006636411 16 1 0.003044541 -0.005457550 -0.006632505 ------------------------------------------------------------------- Cartesian Forces: Max 0.027186394 RMS 0.011337408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009259582 RMS 0.002629411 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05291 0.00708 0.00981 0.01233 0.01411 Eigenvalues --- 0.01489 0.01599 0.01635 0.02140 0.02583 Eigenvalues --- 0.02946 0.02978 0.03240 0.04614 0.04720 Eigenvalues --- 0.05294 0.05365 0.06014 0.06204 0.06295 Eigenvalues --- 0.06769 0.06845 0.08409 0.08950 0.13654 Eigenvalues --- 0.14605 0.14809 0.15858 0.31577 0.34497 Eigenvalues --- 0.34958 0.35635 0.37346 0.38942 0.39001 Eigenvalues --- 0.39757 0.39798 0.40383 0.40386 0.42627 Eigenvalues --- 0.48680 0.53626 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D50 D26 1 0.46859 -0.46859 -0.17242 -0.17242 -0.16952 D52 D1 D47 R2 R14 1 -0.16952 -0.15155 -0.15155 -0.13689 0.13689 RFO step: Lambda0=0.000000000D+00 Lambda=-1.76203441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.02705162 RMS(Int)= 0.00186979 Iteration 2 RMS(Cart)= 0.00131082 RMS(Int)= 0.00147787 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00147787 ClnCor: largest displacement from symmetrization is 2.45D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 0.00008 0.00000 -0.00029 -0.00029 2.03177 R2 2.59650 0.00083 0.00000 0.00873 0.00873 2.60523 R3 2.60191 0.00023 0.00000 0.00479 0.00479 2.60670 R4 2.02194 0.00008 0.00000 0.00252 0.00277 2.02472 R5 2.02321 -0.00025 0.00000 0.00083 0.00083 2.02404 R6 4.15770 0.00209 0.00000 -0.09397 -0.09396 4.06374 R7 4.55946 0.00576 0.00000 0.12083 0.12071 4.68017 R8 2.02143 0.00001 0.00000 -0.00019 -0.00019 2.02124 R9 2.02723 0.00023 0.00000 0.00102 0.00102 2.02825 R10 4.15770 0.00209 0.00000 -0.09397 -0.09396 4.06374 R11 4.55946 0.00576 0.00000 0.12083 0.12071 4.68017 R12 2.03206 0.00008 0.00000 -0.00029 -0.00029 2.03177 R13 2.60191 0.00023 0.00000 0.00479 0.00479 2.60670 R14 2.59650 0.00083 0.00000 0.00873 0.00873 2.60523 R15 2.02723 0.00023 0.00000 0.00102 0.00102 2.02825 R16 2.02143 0.00001 0.00000 -0.00019 -0.00019 2.02124 R17 2.02321 -0.00025 0.00000 0.00083 0.00083 2.02404 R18 2.02194 0.00008 0.00000 0.00252 0.00277 2.02472 A1 2.07391 -0.00010 0.00000 0.00081 0.00068 2.07459 A2 2.06289 0.00027 0.00000 0.00321 0.00295 2.06584 A3 2.13927 -0.00075 0.00000 -0.01439 -0.01787 2.12140 A4 2.10777 -0.00039 0.00000 -0.00574 -0.00895 2.09881 A5 2.11361 -0.00010 0.00000 -0.00915 -0.01330 2.10032 A6 1.69313 0.00147 0.00000 0.03251 0.03300 1.72613 A7 2.04832 -0.00049 0.00000 -0.01043 -0.01505 2.03327 A8 1.60533 0.00210 0.00000 0.06032 0.06037 1.66570 A9 1.56416 0.00200 0.00000 0.05127 0.05158 1.61574 A10 1.34230 -0.00161 0.00000 -0.05523 -0.05471 1.28759 A11 2.12729 -0.00001 0.00000 -0.01270 -0.01800 2.10928 A12 2.10523 -0.00009 0.00000 -0.00232 -0.00563 2.09959 A13 1.64327 0.00431 0.00000 0.06541 0.06612 1.70939 A14 2.03782 -0.00088 0.00000 -0.00918 -0.01208 2.02573 A15 1.53080 0.00009 0.00000 0.04591 0.04658 1.57738 A16 1.68722 0.00117 0.00000 0.02764 0.02718 1.71441 A17 1.41174 0.00024 0.00000 -0.04363 -0.04407 1.36767 A18 2.06289 0.00027 0.00000 0.00321 0.00295 2.06584 A19 2.07391 -0.00010 0.00000 0.00081 0.00068 2.07459 A20 2.13927 -0.00075 0.00000 -0.01439 -0.01787 2.12140 A21 1.64327 0.00431 0.00000 0.06541 0.06612 1.70939 A22 1.68722 0.00117 0.00000 0.02764 0.02718 1.71441 A23 1.53080 0.00009 0.00000 0.04591 0.04658 1.57738 A24 2.10523 -0.00009 0.00000 -0.00232 -0.00563 2.09959 A25 2.12729 -0.00001 0.00000 -0.01270 -0.01800 2.10928 A26 2.03782 -0.00088 0.00000 -0.00918 -0.01208 2.02573 A27 1.41174 0.00024 0.00000 -0.04363 -0.04407 1.36767 A28 1.69313 0.00147 0.00000 0.03251 0.03300 1.72613 A29 1.56416 0.00200 0.00000 0.05127 0.05158 1.61574 A30 1.60533 0.00210 0.00000 0.06032 0.06037 1.66570 A31 2.11361 -0.00010 0.00000 -0.00915 -0.01330 2.10032 A32 2.10777 -0.00039 0.00000 -0.00574 -0.00895 2.09881 A33 2.04832 -0.00049 0.00000 -0.01043 -0.01505 2.03327 A34 1.34230 -0.00161 0.00000 -0.05523 -0.05471 1.28759 D1 0.07838 0.00248 0.00000 0.08678 0.08637 0.16476 D2 3.03963 -0.00406 0.00000 -0.08209 -0.08192 2.95772 D3 -1.60634 -0.00082 0.00000 -0.00320 -0.00348 -1.60982 D4 3.08965 -0.00272 0.00000 -0.00750 -0.00753 3.08212 D5 -0.23228 -0.00926 0.00000 -0.17637 -0.17583 -0.40811 D6 1.40493 -0.00602 0.00000 -0.09748 -0.09739 1.30754 D7 -3.08044 0.00207 0.00000 0.07983 0.07919 -3.00125 D8 -0.11606 -0.00472 0.00000 -0.08641 -0.08631 -0.20236 D9 1.63401 -0.00071 0.00000 -0.01412 -0.01407 1.61994 D10 0.19070 0.00727 0.00000 0.17370 0.17279 0.36348 D11 -3.12811 0.00047 0.00000 0.00746 0.00730 -3.12081 D12 -1.37804 0.00448 0.00000 0.07976 0.07953 -1.29851 D13 -1.34776 -0.00336 0.00000 -0.07495 -0.07507 -1.42283 D14 1.96763 0.00291 0.00000 0.08769 0.08684 2.05447 D15 0.38643 -0.00041 0.00000 -0.00090 -0.00080 0.38563 D16 -0.98513 0.00033 0.00000 0.00358 0.00456 -0.98057 D17 -3.10590 -0.00055 0.00000 -0.01027 -0.00980 -3.11569 D18 1.14087 0.00032 0.00000 -0.00650 -0.00528 1.13559 D19 -3.10271 0.00021 0.00000 -0.00429 -0.00393 -3.10664 D20 1.05971 -0.00066 0.00000 -0.01814 -0.01828 1.04142 D21 -0.97671 0.00020 0.00000 -0.01438 -0.01377 -0.99047 D22 1.13209 0.00061 0.00000 0.00370 0.00362 1.13572 D23 -0.98867 -0.00027 0.00000 -0.01016 -0.01073 -0.99941 D24 -3.02509 0.00060 0.00000 -0.00639 -0.00622 -3.03131 D25 -0.90210 0.00080 0.00000 0.02505 0.02537 -0.87673 D26 -2.01239 -0.00454 0.00000 -0.10131 -0.10058 -2.11297 D27 1.29992 0.00193 0.00000 0.05817 0.05758 1.35751 D28 -0.38111 0.00059 0.00000 0.00426 0.00455 -0.37656 D29 0.98513 -0.00033 0.00000 -0.00358 -0.00456 0.98057 D30 -1.13209 -0.00061 0.00000 -0.00370 -0.00362 -1.13572 D31 3.10271 -0.00021 0.00000 0.00429 0.00393 3.10664 D32 -1.14087 -0.00032 0.00000 0.00650 0.00528 -1.13559 D33 3.02509 -0.00060 0.00000 0.00639 0.00622 3.03131 D34 0.97671 -0.00020 0.00000 0.01438 0.01377 0.99047 D35 3.10590 0.00055 0.00000 0.01027 0.00980 3.11569 D36 0.98867 0.00027 0.00000 0.01016 0.01073 0.99941 D37 -1.05971 0.00066 0.00000 0.01814 0.01828 -1.04142 D38 0.90210 -0.00080 0.00000 -0.02505 -0.02537 0.87673 D39 -1.63401 0.00071 0.00000 0.01412 0.01407 -1.61994 D40 0.11606 0.00472 0.00000 0.08641 0.08631 0.20236 D41 3.08044 -0.00207 0.00000 -0.07983 -0.07919 3.00125 D42 1.37804 -0.00448 0.00000 -0.07976 -0.07953 1.29851 D43 3.12811 -0.00047 0.00000 -0.00746 -0.00730 3.12081 D44 -0.19070 -0.00727 0.00000 -0.17370 -0.17279 -0.36348 D45 1.60634 0.00082 0.00000 0.00320 0.00348 1.60982 D46 -3.03963 0.00406 0.00000 0.08209 0.08192 -2.95772 D47 -0.07838 -0.00248 0.00000 -0.08678 -0.08637 -0.16476 D48 -1.40493 0.00602 0.00000 0.09748 0.09739 -1.30754 D49 0.23228 0.00926 0.00000 0.17637 0.17583 0.40811 D50 -3.08965 0.00272 0.00000 0.00750 0.00753 -3.08212 D51 0.38111 -0.00059 0.00000 -0.00426 -0.00455 0.37656 D52 2.01239 0.00454 0.00000 0.10131 0.10058 2.11297 D53 -1.29992 -0.00193 0.00000 -0.05817 -0.05758 -1.35751 D54 -0.38643 0.00041 0.00000 0.00090 0.00080 -0.38563 D55 1.34776 0.00336 0.00000 0.07495 0.07507 1.42283 D56 -1.96763 -0.00291 0.00000 -0.08769 -0.08684 -2.05447 Item Value Threshold Converged? Maximum Force 0.009260 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.068789 0.001800 NO RMS Displacement 0.027307 0.001200 NO Predicted change in Energy=-1.170459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355806 1.176066 0.730727 2 1 0 1.375264 1.472135 0.901106 3 6 0 -0.216736 0.246307 1.572371 4 1 0 0.290899 -0.058338 2.465382 5 1 0 -1.270413 0.057949 1.533721 6 6 0 -0.240918 1.536070 -0.459684 7 1 0 -1.286299 1.376025 -0.619674 8 1 0 0.231965 2.248073 -1.108850 9 6 0 -0.355806 -1.176066 -0.730727 10 1 0 -1.375264 -1.472135 -0.901106 11 6 0 0.240918 -1.536070 0.459684 12 1 0 -0.231965 -2.248073 1.108850 13 1 0 1.286299 -1.376025 0.619674 14 6 0 0.216736 -0.246307 -1.572371 15 1 0 1.270413 -0.057949 -1.533721 16 1 0 -0.290899 0.058338 -2.465382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075165 0.000000 3 C 1.378630 2.118423 0.000000 4 H 2.130022 2.442366 1.071433 0.000000 5 H 2.130628 3.065898 1.071078 1.821870 0.000000 6 C 1.379407 2.113737 2.406932 3.373571 2.686701 7 H 2.135433 3.066908 2.687990 3.750003 2.524814 8 H 2.132740 2.439085 3.375996 4.254190 3.746593 9 C 2.859156 3.559839 2.710489 3.447123 2.736243 10 H 3.559839 4.413853 3.226968 4.013498 2.877592 11 C 2.728067 3.245134 2.150439 2.491789 2.445113 12 H 3.494737 4.057868 2.537128 2.628404 2.564494 13 H 2.718698 2.863413 2.408050 2.476642 3.070593 14 C 2.710489 3.226968 3.212472 4.042806 3.457166 15 H 2.736243 2.877592 3.457166 4.117313 3.984775 16 H 3.447123 4.013498 4.042806 4.966340 4.117313 6 7 8 9 10 6 C 0.000000 7 H 1.069594 0.000000 8 H 1.073305 1.817934 0.000000 9 C 2.728067 2.718698 3.494737 0.000000 10 H 3.245134 2.863413 4.057868 1.075165 0.000000 11 C 3.242753 3.460882 4.096354 1.379407 2.113737 12 H 4.096354 4.151325 5.034755 2.132740 2.439085 13 H 3.460882 3.965856 4.151325 2.135433 3.066908 14 C 2.150439 2.408050 2.537128 1.378630 2.118423 15 H 2.445113 3.070593 2.564494 2.130628 3.065898 16 H 2.491789 2.476642 2.628404 2.130022 2.442366 11 12 13 14 15 11 C 0.000000 12 H 1.073305 0.000000 13 H 1.069594 1.817934 0.000000 14 C 2.406932 3.375996 2.687990 0.000000 15 H 2.686701 3.746593 2.524814 1.071078 0.000000 16 H 3.373571 4.254190 3.750003 1.071433 1.821870 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 0.355806 1.176066 0.730727 2 1 0 1.375264 1.472135 0.901106 3 6 0 -0.216736 0.246307 1.572371 4 1 0 0.290899 -0.058338 2.465382 5 1 0 -1.270413 0.057949 1.533721 6 6 0 -0.240918 1.536070 -0.459684 7 1 0 -1.286299 1.376025 -0.619674 8 1 0 0.231965 2.248073 -1.108850 9 6 0 -0.355806 -1.176066 -0.730727 10 1 0 -1.375264 -1.472135 -0.901106 11 6 0 0.240918 -1.536070 0.459684 12 1 0 -0.231965 -2.248073 1.108850 13 1 0 1.286299 -1.376025 0.619674 14 6 0 0.216736 -0.246307 -1.572371 15 1 0 1.270413 -0.057949 -1.533721 16 1 0 -0.290899 0.058338 -2.465382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5807904 3.8617534 2.4201446 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3291946210 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000793 0.000265 0.000291 Ang= -0.10 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) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613225833 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0016 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 -0.007567223 0.012414119 0.007279343 2 1 0.000296380 -0.000545371 0.000096834 3 6 0.006751965 -0.013212832 -0.008543789 4 1 -0.002149444 0.003138784 0.004388071 5 1 -0.001107500 0.003630004 0.003748601 6 6 0.008348701 -0.014489700 -0.007445369 7 1 -0.003057291 0.006342590 0.003877000 8 1 -0.001442664 0.002028703 0.000503693 9 6 0.007567223 -0.012414119 -0.007279343 10 1 -0.000296380 0.000545371 -0.000096834 11 6 -0.008348701 0.014489700 0.007445369 12 1 0.001442664 -0.002028703 -0.000503693 13 1 0.003057291 -0.006342590 -0.003877000 14 6 -0.006751965 0.013212832 0.008543789 15 1 0.001107500 -0.003630004 -0.003748601 16 1 0.002149444 -0.003138784 -0.004388071 ------------------------------------------------------------------- Cartesian Forces: Max 0.014489700 RMS 0.006539134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004236867 RMS 0.001378967 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05264 0.00707 0.01111 0.01230 0.01395 Eigenvalues --- 0.01463 0.01596 0.01626 0.02122 0.02551 Eigenvalues --- 0.02928 0.02961 0.03220 0.04582 0.04688 Eigenvalues --- 0.05237 0.05314 0.05923 0.06103 0.06206 Eigenvalues --- 0.06630 0.06744 0.08358 0.08940 0.13591 Eigenvalues --- 0.14315 0.14517 0.15637 0.31498 0.34433 Eigenvalues --- 0.34942 0.35572 0.37236 0.38921 0.38999 Eigenvalues --- 0.39755 0.39798 0.40384 0.40384 0.42515 Eigenvalues --- 0.48665 0.53674 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D50 D26 1 -0.47293 0.47293 0.16953 0.16953 0.16557 D52 D1 D47 R13 R3 1 0.16557 0.14771 0.14771 0.13702 -0.13702 RFO step: Lambda0=0.000000000D+00 Lambda=-8.21636947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.01930026 RMS(Int)= 0.00151666 Iteration 2 RMS(Cart)= 0.00103043 RMS(Int)= 0.00117782 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00117782 ClnCor: largest displacement from symmetrization is 1.92D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 0.00015 0.00000 0.00060 0.00060 2.03236 R2 2.60523 0.00124 0.00000 0.00895 0.00895 2.61418 R3 2.60670 0.00117 0.00000 0.00686 0.00686 2.61356 R4 2.02472 0.00068 0.00000 0.00431 0.00438 2.02910 R5 2.02404 0.00032 0.00000 0.00264 0.00264 2.02669 R6 4.06374 -0.00170 0.00000 -0.12311 -0.12339 3.94035 R7 4.68017 0.00287 0.00000 0.10127 0.10139 4.78157 R8 2.02124 0.00073 0.00000 0.00409 0.00426 2.02550 R9 2.02825 0.00041 0.00000 0.00191 0.00191 2.03017 R10 4.06374 -0.00170 0.00000 -0.12311 -0.12339 3.94035 R11 4.68017 0.00287 0.00000 0.10127 0.10139 4.78157 R12 2.03177 0.00015 0.00000 0.00060 0.00060 2.03236 R13 2.60670 0.00117 0.00000 0.00686 0.00686 2.61356 R14 2.60523 0.00124 0.00000 0.00895 0.00895 2.61418 R15 2.02825 0.00041 0.00000 0.00191 0.00191 2.03017 R16 2.02124 0.00073 0.00000 0.00409 0.00426 2.02550 R17 2.02404 0.00032 0.00000 0.00264 0.00264 2.02669 R18 2.02472 0.00068 0.00000 0.00431 0.00438 2.02910 A1 2.07459 -0.00063 0.00000 -0.00675 -0.00678 2.06781 A2 2.06584 -0.00001 0.00000 0.00085 0.00051 2.06635 A3 2.12140 0.00020 0.00000 -0.00876 -0.01100 2.11040 A4 2.09881 0.00009 0.00000 -0.00913 -0.01160 2.08721 A5 2.10032 -0.00044 0.00000 -0.01014 -0.01313 2.08719 A6 1.72613 0.00073 0.00000 0.02662 0.02678 1.75291 A7 2.03327 -0.00072 0.00000 -0.02291 -0.02623 2.00704 A8 1.66570 0.00119 0.00000 0.05553 0.05569 1.72138 A9 1.61574 0.00123 0.00000 0.04243 0.04294 1.65868 A10 1.28759 -0.00100 0.00000 -0.04783 -0.04773 1.23986 A11 2.10928 -0.00062 0.00000 -0.02123 -0.02545 2.08384 A12 2.09959 0.00031 0.00000 -0.00439 -0.00694 2.09265 A13 1.70939 0.00154 0.00000 0.04657 0.04695 1.75634 A14 2.02573 -0.00080 0.00000 -0.01730 -0.02015 2.00558 A15 1.57738 0.00105 0.00000 0.05822 0.05902 1.63640 A16 1.71441 0.00067 0.00000 0.02365 0.02362 1.73803 A17 1.36767 -0.00096 0.00000 -0.05350 -0.05388 1.31380 A18 2.06584 -0.00001 0.00000 0.00085 0.00051 2.06635 A19 2.07459 -0.00063 0.00000 -0.00675 -0.00678 2.06781 A20 2.12140 0.00020 0.00000 -0.00876 -0.01100 2.11040 A21 1.70939 0.00154 0.00000 0.04657 0.04695 1.75634 A22 1.71441 0.00067 0.00000 0.02365 0.02362 1.73803 A23 1.57738 0.00105 0.00000 0.05822 0.05902 1.63640 A24 2.09959 0.00031 0.00000 -0.00439 -0.00694 2.09265 A25 2.10928 -0.00062 0.00000 -0.02123 -0.02545 2.08384 A26 2.02573 -0.00080 0.00000 -0.01730 -0.02015 2.00558 A27 1.36767 -0.00096 0.00000 -0.05350 -0.05388 1.31380 A28 1.72613 0.00073 0.00000 0.02662 0.02678 1.75291 A29 1.61574 0.00123 0.00000 0.04243 0.04294 1.65868 A30 1.66570 0.00119 0.00000 0.05553 0.05569 1.72138 A31 2.10032 -0.00044 0.00000 -0.01014 -0.01313 2.08719 A32 2.09881 0.00009 0.00000 -0.00913 -0.01160 2.08721 A33 2.03327 -0.00072 0.00000 -0.02291 -0.02623 2.00704 A34 1.28759 -0.00100 0.00000 -0.04783 -0.04773 1.23986 D1 0.16476 0.00180 0.00000 0.08415 0.08353 0.24829 D2 2.95772 -0.00190 0.00000 -0.06028 -0.06032 2.89740 D3 -1.60982 -0.00011 0.00000 0.00385 0.00353 -1.60629 D4 3.08212 -0.00054 0.00000 0.00839 0.00807 3.09018 D5 -0.40811 -0.00424 0.00000 -0.13604 -0.13578 -0.54389 D6 1.30754 -0.00244 0.00000 -0.07192 -0.07193 1.23561 D7 -3.00125 0.00167 0.00000 0.07790 0.07689 -2.92437 D8 -0.20236 -0.00228 0.00000 -0.07198 -0.07190 -0.27426 D9 1.61994 -0.00040 0.00000 -0.01525 -0.01525 1.60469 D10 0.36348 0.00407 0.00000 0.15423 0.15320 0.51668 D11 -3.12081 0.00012 0.00000 0.00435 0.00441 -3.11640 D12 -1.29851 0.00200 0.00000 0.06108 0.06106 -1.23745 D13 -1.42283 -0.00162 0.00000 -0.06478 -0.06480 -1.48763 D14 2.05447 0.00190 0.00000 0.07195 0.07034 2.12482 D15 0.38563 0.00001 0.00000 -0.00089 -0.00112 0.38452 D16 -0.98057 0.00084 0.00000 0.01120 0.01158 -0.96899 D17 -3.11569 -0.00005 0.00000 -0.00237 -0.00175 -3.11744 D18 1.13559 0.00053 0.00000 0.00371 0.00466 1.14025 D19 -3.10664 0.00031 0.00000 0.00156 0.00144 -3.10520 D20 1.04142 -0.00059 0.00000 -0.01201 -0.01188 1.02954 D21 -0.99047 0.00000 0.00000 -0.00594 -0.00548 -0.99595 D22 1.13572 0.00076 0.00000 0.01370 0.01320 1.14892 D23 -0.99941 -0.00014 0.00000 0.00013 -0.00012 -0.99953 D24 -3.03131 0.00045 0.00000 0.00620 0.00629 -3.02502 D25 -0.87673 0.00080 0.00000 0.03457 0.03473 -0.84200 D26 -2.11297 -0.00230 0.00000 -0.08363 -0.08234 -2.19531 D27 1.35751 0.00127 0.00000 0.05773 0.05676 1.41427 D28 -0.37656 0.00008 0.00000 0.00391 0.00391 -0.37265 D29 0.98057 -0.00084 0.00000 -0.01120 -0.01158 0.96899 D30 -1.13572 -0.00076 0.00000 -0.01370 -0.01320 -1.14892 D31 3.10664 -0.00031 0.00000 -0.00156 -0.00144 3.10520 D32 -1.13559 -0.00053 0.00000 -0.00371 -0.00466 -1.14025 D33 3.03131 -0.00045 0.00000 -0.00620 -0.00629 3.02502 D34 0.99047 0.00000 0.00000 0.00594 0.00548 0.99595 D35 3.11569 0.00005 0.00000 0.00237 0.00175 3.11744 D36 0.99941 0.00014 0.00000 -0.00013 0.00012 0.99953 D37 -1.04142 0.00059 0.00000 0.01201 0.01188 -1.02954 D38 0.87673 -0.00080 0.00000 -0.03457 -0.03473 0.84200 D39 -1.61994 0.00040 0.00000 0.01525 0.01525 -1.60469 D40 0.20236 0.00228 0.00000 0.07198 0.07190 0.27426 D41 3.00125 -0.00167 0.00000 -0.07790 -0.07689 2.92437 D42 1.29851 -0.00200 0.00000 -0.06108 -0.06106 1.23745 D43 3.12081 -0.00012 0.00000 -0.00435 -0.00441 3.11640 D44 -0.36348 -0.00407 0.00000 -0.15423 -0.15320 -0.51668 D45 1.60982 0.00011 0.00000 -0.00385 -0.00353 1.60629 D46 -2.95772 0.00190 0.00000 0.06028 0.06032 -2.89740 D47 -0.16476 -0.00180 0.00000 -0.08415 -0.08353 -0.24829 D48 -1.30754 0.00244 0.00000 0.07192 0.07193 -1.23561 D49 0.40811 0.00424 0.00000 0.13604 0.13578 0.54389 D50 -3.08212 0.00054 0.00000 -0.00839 -0.00807 -3.09018 D51 0.37656 -0.00008 0.00000 -0.00391 -0.00391 0.37265 D52 2.11297 0.00230 0.00000 0.08363 0.08234 2.19531 D53 -1.35751 -0.00127 0.00000 -0.05773 -0.05676 -1.41427 D54 -0.38563 -0.00001 0.00000 0.00089 0.00112 -0.38452 D55 1.42283 0.00162 0.00000 0.06478 0.06480 1.48763 D56 -2.05447 -0.00190 0.00000 -0.07195 -0.07034 -2.12482 Item Value Threshold Converged? Maximum Force 0.004237 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.065495 0.001800 NO RMS Displacement 0.019442 0.001200 NO Predicted change in Energy=-5.193636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348293 1.185388 0.743527 2 1 0 1.366356 1.483834 0.919982 3 6 0 -0.208078 0.220972 1.564534 4 1 0 0.283088 -0.041302 2.482637 5 1 0 -1.269774 0.069372 1.559221 6 6 0 -0.228204 1.501412 -0.473259 7 1 0 -1.287728 1.396226 -0.596561 8 1 0 0.230514 2.236499 -1.108382 9 6 0 -0.348293 -1.185388 -0.743527 10 1 0 -1.366356 -1.483834 -0.919982 11 6 0 0.228204 -1.501412 0.473259 12 1 0 -0.230514 -2.236499 1.108382 13 1 0 1.287728 -1.396226 0.596561 14 6 0 0.208078 -0.220972 -1.564534 15 1 0 1.269774 -0.069372 -1.559221 16 1 0 -0.283088 0.041302 -2.482637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075480 0.000000 3 C 1.383365 2.118752 0.000000 4 H 2.129207 2.437498 1.073753 0.000000 5 H 2.128142 3.059168 1.072478 1.810063 0.000000 6 C 1.383036 2.117557 2.406767 3.373234 2.695659 7 H 2.125289 3.058061 2.686484 3.743716 2.531454 8 H 2.132669 2.443543 3.376270 4.252830 3.750122 9 C 2.883946 3.582182 2.706410 3.480764 2.779604 10 H 3.582182 4.433986 3.228125 4.047145 2.927153 11 C 2.703028 3.225932 2.085145 2.484459 2.427058 12 H 3.489621 4.052945 2.499549 2.640314 2.569116 13 H 2.751157 2.899228 2.406187 2.530297 3.100887 14 C 2.706410 3.228125 3.187407 4.051852 3.467880 15 H 2.779604 2.927153 3.467880 4.160644 4.024082 16 H 3.480764 4.047145 4.051852 4.998133 4.160644 6 7 8 9 10 6 C 0.000000 7 H 1.071848 0.000000 8 H 1.074318 1.809165 0.000000 9 C 2.703028 2.751157 3.489621 0.000000 10 H 3.225932 2.899228 4.052945 1.075480 0.000000 11 C 3.181376 3.440765 4.058765 1.383036 2.117557 12 H 4.058765 4.149846 5.013413 2.132669 2.443543 13 H 3.440765 3.981745 4.149846 2.125289 3.058061 14 C 2.085145 2.406187 2.499549 1.383365 2.118752 15 H 2.427058 3.100887 2.569116 2.128142 3.059168 16 H 2.484459 2.530297 2.640314 2.129207 2.437498 11 12 13 14 15 11 C 0.000000 12 H 1.074318 0.000000 13 H 1.071848 1.809165 0.000000 14 C 2.406767 3.376270 2.686484 0.000000 15 H 2.695659 3.750122 2.531454 1.072478 0.000000 16 H 3.373234 4.252830 3.743716 1.073753 1.810063 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 0.348293 1.185388 0.743527 2 1 0 1.366356 1.483834 0.919982 3 6 0 -0.208078 0.220972 1.564534 4 1 0 0.283088 -0.041302 2.482637 5 1 0 -1.269774 0.069372 1.559221 6 6 0 -0.228204 1.501412 -0.473259 7 1 0 -1.287728 1.396226 -0.596561 8 1 0 0.230514 2.236499 -1.108382 9 6 0 -0.348293 -1.185388 -0.743527 10 1 0 -1.366356 -1.483834 -0.919982 11 6 0 0.228204 -1.501412 0.473259 12 1 0 -0.230514 -2.236499 1.108382 13 1 0 1.287728 -1.396226 0.596561 14 6 0 0.208078 -0.220972 -1.564534 15 1 0 1.269774 -0.069372 -1.559221 16 1 0 -0.283088 0.041302 -2.482637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968290 3.9267180 2.4396639 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9155831113 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.59D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000377 0.000475 -0.000276 Ang= -0.08 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) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618262615 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 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 -0.001698288 0.004199873 0.002423747 2 1 0.000253775 -0.000308291 -0.000103003 3 6 0.002661227 -0.006394286 -0.003474853 4 1 -0.000824162 0.001089188 0.001834491 5 1 -0.000570993 0.000940796 0.001121977 6 6 0.002123571 -0.005907332 -0.004191929 7 1 -0.001365302 0.002713015 0.000901333 8 1 -0.000306538 0.000877083 0.000130538 9 6 0.001698288 -0.004199873 -0.002423747 10 1 -0.000253775 0.000308291 0.000103003 11 6 -0.002123571 0.005907332 0.004191929 12 1 0.000306538 -0.000877083 -0.000130538 13 1 0.001365302 -0.002713015 -0.000901333 14 6 -0.002661227 0.006394286 0.003474853 15 1 0.000570993 -0.000940796 -0.001121977 16 1 0.000824162 -0.001089188 -0.001834491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006394286 RMS 0.002599742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006110 RMS 0.000658014 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05226 0.00707 0.01141 0.01226 0.01412 Eigenvalues --- 0.01464 0.01593 0.01630 0.02094 0.02508 Eigenvalues --- 0.02905 0.02937 0.03191 0.04556 0.04645 Eigenvalues --- 0.05160 0.05247 0.05798 0.05960 0.06103 Eigenvalues --- 0.06461 0.06620 0.08285 0.08970 0.13436 Eigenvalues --- 0.13969 0.14176 0.15394 0.31405 0.34358 Eigenvalues --- 0.34924 0.35456 0.37013 0.38888 0.38997 Eigenvalues --- 0.39752 0.39797 0.40381 0.40383 0.42391 Eigenvalues --- 0.48647 0.53751 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D50 D26 1 -0.47648 0.47648 0.16676 0.16676 0.16114 D52 D1 D47 R13 R3 1 0.16114 0.14415 0.14415 0.13742 -0.13742 RFO step: Lambda0=0.000000000D+00 Lambda=-1.90927063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01213460 RMS(Int)= 0.00061533 Iteration 2 RMS(Cart)= 0.00042424 RMS(Int)= 0.00045643 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00045643 ClnCor: largest displacement from symmetrization is 8.11D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 0.00014 0.00000 0.00051 0.00051 2.03288 R2 2.61418 0.00171 0.00000 0.00895 0.00895 2.62313 R3 2.61356 0.00184 0.00000 0.00896 0.00896 2.62252 R4 2.02910 0.00071 0.00000 0.00350 0.00347 2.03257 R5 2.02669 0.00043 0.00000 0.00249 0.00249 2.02917 R6 3.94035 -0.00201 0.00000 -0.10494 -0.10497 3.83538 R7 4.78157 0.00061 0.00000 0.03865 0.03863 4.82020 R8 2.02550 0.00068 0.00000 0.00426 0.00438 2.02988 R9 2.03017 0.00039 0.00000 0.00247 0.00247 2.03264 R10 3.94035 -0.00201 0.00000 -0.10494 -0.10497 3.83538 R11 4.78157 0.00061 0.00000 0.03865 0.03863 4.82020 R12 2.03236 0.00014 0.00000 0.00051 0.00051 2.03288 R13 2.61356 0.00184 0.00000 0.00896 0.00896 2.62252 R14 2.61418 0.00171 0.00000 0.00895 0.00895 2.62313 R15 2.03017 0.00039 0.00000 0.00247 0.00247 2.03264 R16 2.02550 0.00068 0.00000 0.00426 0.00438 2.02988 R17 2.02669 0.00043 0.00000 0.00249 0.00249 2.02917 R18 2.02910 0.00071 0.00000 0.00350 0.00347 2.03257 A1 2.06781 -0.00035 0.00000 -0.00491 -0.00503 2.06278 A2 2.06635 -0.00003 0.00000 -0.00126 -0.00147 2.06488 A3 2.11040 0.00021 0.00000 -0.00673 -0.00751 2.10289 A4 2.08721 0.00017 0.00000 -0.00997 -0.01113 2.07609 A5 2.08719 -0.00035 0.00000 -0.00969 -0.01090 2.07630 A6 1.75291 0.00039 0.00000 0.02105 0.02112 1.77403 A7 2.00704 -0.00039 0.00000 -0.01815 -0.01936 1.98768 A8 1.72138 0.00036 0.00000 0.03489 0.03501 1.75639 A9 1.65868 0.00042 0.00000 0.02380 0.02411 1.68280 A10 1.23986 -0.00035 0.00000 -0.02742 -0.02752 1.21234 A11 2.08384 -0.00014 0.00000 -0.00960 -0.01114 2.07270 A12 2.09265 0.00004 0.00000 -0.01104 -0.01191 2.08074 A13 1.75634 0.00005 0.00000 0.02237 0.02244 1.77878 A14 2.00558 -0.00047 0.00000 -0.01743 -0.01866 1.98692 A15 1.63640 0.00078 0.00000 0.04107 0.04125 1.67765 A16 1.73803 0.00038 0.00000 0.01738 0.01760 1.75563 A17 1.31380 -0.00074 0.00000 -0.03511 -0.03516 1.27864 A18 2.06635 -0.00003 0.00000 -0.00126 -0.00147 2.06488 A19 2.06781 -0.00035 0.00000 -0.00491 -0.00503 2.06278 A20 2.11040 0.00021 0.00000 -0.00673 -0.00751 2.10289 A21 1.75634 0.00005 0.00000 0.02237 0.02244 1.77878 A22 1.73803 0.00038 0.00000 0.01738 0.01760 1.75563 A23 1.63640 0.00078 0.00000 0.04107 0.04125 1.67765 A24 2.09265 0.00004 0.00000 -0.01104 -0.01191 2.08074 A25 2.08384 -0.00014 0.00000 -0.00960 -0.01114 2.07270 A26 2.00558 -0.00047 0.00000 -0.01743 -0.01866 1.98692 A27 1.31380 -0.00074 0.00000 -0.03511 -0.03516 1.27864 A28 1.75291 0.00039 0.00000 0.02105 0.02112 1.77403 A29 1.65868 0.00042 0.00000 0.02380 0.02411 1.68280 A30 1.72138 0.00036 0.00000 0.03489 0.03501 1.75639 A31 2.08719 -0.00035 0.00000 -0.00969 -0.01090 2.07630 A32 2.08721 0.00017 0.00000 -0.00997 -0.01113 2.07609 A33 2.00704 -0.00039 0.00000 -0.01815 -0.01936 1.98768 A34 1.23986 -0.00035 0.00000 -0.02742 -0.02752 1.21234 D1 0.24829 0.00097 0.00000 0.06140 0.06113 0.30942 D2 2.89740 -0.00041 0.00000 -0.02902 -0.02895 2.86845 D3 -1.60629 0.00022 0.00000 0.00937 0.00933 -1.59696 D4 3.09018 0.00032 0.00000 0.01245 0.01231 3.10249 D5 -0.54389 -0.00106 0.00000 -0.07797 -0.07777 -0.62166 D6 1.23561 -0.00042 0.00000 -0.03958 -0.03949 1.19612 D7 -2.92437 0.00083 0.00000 0.04880 0.04851 -2.87586 D8 -0.27426 -0.00060 0.00000 -0.04239 -0.04226 -0.31652 D9 1.60469 -0.00009 0.00000 -0.01064 -0.01068 1.59402 D10 0.51668 0.00152 0.00000 0.09832 0.09799 0.61467 D11 -3.11640 0.00010 0.00000 0.00714 0.00722 -3.10918 D12 -1.23745 0.00061 0.00000 0.03888 0.03880 -1.19865 D13 -1.48763 -0.00065 0.00000 -0.04562 -0.04554 -1.53318 D14 2.12482 0.00066 0.00000 0.03866 0.03801 2.16283 D15 0.38452 0.00010 0.00000 -0.00136 -0.00152 0.38300 D16 -0.96899 0.00038 0.00000 0.00809 0.00823 -0.96076 D17 -3.11744 0.00019 0.00000 0.00683 0.00713 -3.11031 D18 1.14025 0.00044 0.00000 0.01297 0.01330 1.15355 D19 -3.10520 -0.00003 0.00000 0.00144 0.00135 -3.10385 D20 1.02954 -0.00021 0.00000 0.00017 0.00025 1.02979 D21 -0.99595 0.00004 0.00000 0.00632 0.00641 -0.98954 D22 1.14892 0.00022 0.00000 0.00896 0.00881 1.15772 D23 -0.99953 0.00003 0.00000 0.00770 0.00771 -0.99182 D24 -3.02502 0.00028 0.00000 0.01384 0.01387 -3.01115 D25 -0.84200 0.00050 0.00000 0.03153 0.03142 -0.81058 D26 -2.19531 -0.00063 0.00000 -0.04611 -0.04582 -2.24113 D27 1.41427 0.00059 0.00000 0.03910 0.03859 1.45286 D28 -0.37265 -0.00013 0.00000 0.00255 0.00255 -0.37009 D29 0.96899 -0.00038 0.00000 -0.00809 -0.00823 0.96076 D30 -1.14892 -0.00022 0.00000 -0.00896 -0.00881 -1.15772 D31 3.10520 0.00003 0.00000 -0.00144 -0.00135 3.10385 D32 -1.14025 -0.00044 0.00000 -0.01297 -0.01330 -1.15355 D33 3.02502 -0.00028 0.00000 -0.01384 -0.01387 3.01115 D34 0.99595 -0.00004 0.00000 -0.00632 -0.00641 0.98954 D35 3.11744 -0.00019 0.00000 -0.00683 -0.00713 3.11031 D36 0.99953 -0.00003 0.00000 -0.00770 -0.00771 0.99182 D37 -1.02954 0.00021 0.00000 -0.00017 -0.00025 -1.02979 D38 0.84200 -0.00050 0.00000 -0.03153 -0.03142 0.81058 D39 -1.60469 0.00009 0.00000 0.01064 0.01068 -1.59402 D40 0.27426 0.00060 0.00000 0.04239 0.04226 0.31652 D41 2.92437 -0.00083 0.00000 -0.04880 -0.04851 2.87586 D42 1.23745 -0.00061 0.00000 -0.03888 -0.03880 1.19865 D43 3.11640 -0.00010 0.00000 -0.00714 -0.00722 3.10918 D44 -0.51668 -0.00152 0.00000 -0.09832 -0.09799 -0.61467 D45 1.60629 -0.00022 0.00000 -0.00937 -0.00933 1.59696 D46 -2.89740 0.00041 0.00000 0.02902 0.02895 -2.86845 D47 -0.24829 -0.00097 0.00000 -0.06140 -0.06113 -0.30942 D48 -1.23561 0.00042 0.00000 0.03958 0.03949 -1.19612 D49 0.54389 0.00106 0.00000 0.07797 0.07777 0.62166 D50 -3.09018 -0.00032 0.00000 -0.01245 -0.01231 -3.10249 D51 0.37265 0.00013 0.00000 -0.00255 -0.00255 0.37009 D52 2.19531 0.00063 0.00000 0.04611 0.04582 2.24113 D53 -1.41427 -0.00059 0.00000 -0.03910 -0.03859 -1.45286 D54 -0.38452 -0.00010 0.00000 0.00136 0.00152 -0.38300 D55 1.48763 0.00065 0.00000 0.04562 0.04554 1.53318 D56 -2.12482 -0.00066 0.00000 -0.03866 -0.03801 -2.16283 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.046065 0.001800 NO RMS Displacement 0.012145 0.001200 NO Predicted change in Energy=-1.065383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342907 1.186310 0.744671 2 1 0 1.361063 1.484845 0.922086 3 6 0 -0.200403 0.196596 1.552204 4 1 0 0.279686 -0.034907 2.486448 5 1 0 -1.265834 0.063588 1.566177 6 6 0 -0.223424 1.478874 -0.488049 7 1 0 -1.290402 1.415477 -0.594687 8 1 0 0.231935 2.228779 -1.110354 9 6 0 -0.342907 -1.186310 -0.744671 10 1 0 -1.361063 -1.484845 -0.922086 11 6 0 0.223424 -1.478874 0.488049 12 1 0 -0.231935 -2.228779 1.110354 13 1 0 1.290402 -1.415477 0.594687 14 6 0 0.200403 -0.196596 -1.552204 15 1 0 1.265834 -0.063588 -1.566177 16 1 0 -0.279686 0.034907 -2.486448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075752 0.000000 3 C 1.388102 2.120097 0.000000 4 H 2.128181 2.434390 1.075588 0.000000 5 H 2.126834 3.055391 1.073793 1.801453 0.000000 6 C 1.387776 2.121112 2.409855 3.375246 2.703609 7 H 2.124640 3.055435 2.698687 3.749958 2.549028 8 H 2.130768 2.441143 3.377262 4.250122 3.754355 9 C 2.884060 3.580037 2.684841 3.486184 2.784611 10 H 3.580037 4.430576 3.208814 4.051232 2.932263 11 C 2.680175 3.204098 2.029595 2.466132 2.399884 12 H 3.482384 4.045255 2.465495 2.639785 2.555713 13 H 2.773002 2.919598 2.395437 2.550742 3.108983 14 C 2.684841 3.208814 3.154773 4.042665 3.455698 15 H 2.784611 2.932263 3.455698 4.170981 4.029537 16 H 3.486184 4.051232 4.042665 5.004745 4.170981 6 7 8 9 10 6 C 0.000000 7 H 1.074166 0.000000 8 H 1.075626 1.801356 0.000000 9 C 2.680175 2.773002 3.482384 0.000000 10 H 3.204098 2.919598 4.045255 1.075752 0.000000 11 C 3.146540 3.441113 4.037531 1.387776 2.121112 12 H 4.037531 4.160303 5.001653 2.130768 2.441143 13 H 3.441113 4.011168 4.160303 2.124640 3.055435 14 C 2.029595 2.395437 2.465495 1.388102 2.120097 15 H 2.399884 3.108983 2.555713 2.126834 3.055391 16 H 2.466132 2.550742 2.639785 2.128181 2.434390 11 12 13 14 15 11 C 0.000000 12 H 1.075626 0.000000 13 H 1.074166 1.801356 0.000000 14 C 2.409855 3.377262 2.698687 0.000000 15 H 2.703609 3.754355 2.549028 1.073793 0.000000 16 H 3.375246 4.250122 3.749958 1.075588 1.801453 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 0.342907 1.186310 0.744671 2 1 0 1.361063 1.484845 0.922086 3 6 0 -0.200403 0.196596 1.552204 4 1 0 0.279686 -0.034907 2.486448 5 1 0 -1.265834 0.063588 1.566177 6 6 0 -0.223424 1.478874 -0.488049 7 1 0 -1.290402 1.415477 -0.594687 8 1 0 0.231935 2.228779 -1.110354 9 6 0 -0.342907 -1.186310 -0.744671 10 1 0 -1.361063 -1.484845 -0.922086 11 6 0 0.223424 -1.478874 0.488049 12 1 0 -0.231935 -2.228779 1.110354 13 1 0 1.290402 -1.415477 0.594687 14 6 0 0.200403 -0.196596 -1.552204 15 1 0 1.265834 -0.063588 -1.566177 16 1 0 -0.279686 0.034907 -2.486448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982636 4.0110238 2.4656446 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6252160166 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000023 -0.000536 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) (AU) (AG) (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) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619294137 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 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 0.000464313 0.000064465 0.000027807 2 1 0.000087145 0.000017224 -0.000131158 3 6 0.000163943 -0.000793042 0.000003574 4 1 0.000040711 -0.000318679 0.000221019 5 1 -0.000245706 -0.000191121 -0.000148992 6 6 -0.000744023 -0.000114039 -0.001179428 7 1 -0.000046617 0.000181417 -0.000121988 8 1 0.000278741 0.000007335 -0.000100509 9 6 -0.000464313 -0.000064465 -0.000027807 10 1 -0.000087145 -0.000017224 0.000131158 11 6 0.000744023 0.000114039 0.001179428 12 1 -0.000278741 -0.000007335 0.000100509 13 1 0.000046617 -0.000181417 0.000121988 14 6 -0.000163943 0.000793042 -0.000003574 15 1 0.000245706 0.000191121 0.000148992 16 1 -0.000040711 0.000318679 -0.000221019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179428 RMS 0.000369009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995835 RMS 0.000250260 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05195 0.00707 0.01127 0.01223 0.01436 Eigenvalues --- 0.01524 0.01590 0.01644 0.02071 0.02470 Eigenvalues --- 0.02887 0.02926 0.03166 0.04524 0.04610 Eigenvalues --- 0.05102 0.05197 0.05706 0.05851 0.06035 Eigenvalues --- 0.06336 0.06532 0.08225 0.08946 0.13317 Eigenvalues --- 0.13699 0.13912 0.15214 0.31330 0.34302 Eigenvalues --- 0.34910 0.35354 0.36816 0.38860 0.38996 Eigenvalues --- 0.39750 0.39795 0.40380 0.40381 0.42307 Eigenvalues --- 0.48635 0.53777 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D50 D26 1 0.47846 -0.47846 -0.16481 -0.16481 -0.15843 D52 D1 D47 R13 R3 1 -0.15843 -0.14160 -0.14160 -0.13744 0.13744 RFO step: Lambda0=0.000000000D+00 Lambda=-4.72695891D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324962 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 7.50D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 0.00007 0.00000 0.00017 0.00017 2.03305 R2 2.62313 0.00100 0.00000 0.00208 0.00208 2.62521 R3 2.62252 0.00096 0.00000 0.00248 0.00248 2.62500 R4 2.03257 0.00039 0.00000 0.00077 0.00076 2.03333 R5 2.02917 0.00027 0.00000 0.00077 0.00077 2.02995 R6 3.83538 -0.00062 0.00000 -0.01521 -0.01520 3.82018 R7 4.82020 -0.00024 0.00000 -0.00730 -0.00730 4.81290 R8 2.02988 0.00008 0.00000 0.00050 0.00050 2.03038 R9 2.03264 0.00018 0.00000 0.00063 0.00063 2.03327 R10 3.83538 -0.00062 0.00000 -0.01521 -0.01520 3.82018 R11 4.82020 -0.00024 0.00000 -0.00730 -0.00730 4.81290 R12 2.03288 0.00007 0.00000 0.00017 0.00017 2.03305 R13 2.62252 0.00096 0.00000 0.00248 0.00248 2.62500 R14 2.62313 0.00100 0.00000 0.00208 0.00208 2.62521 R15 2.03264 0.00018 0.00000 0.00063 0.00063 2.03327 R16 2.02988 0.00008 0.00000 0.00050 0.00050 2.03038 R17 2.02917 0.00027 0.00000 0.00077 0.00077 2.02995 R18 2.03257 0.00039 0.00000 0.00077 0.00076 2.03333 A1 2.06278 -0.00005 0.00000 -0.00038 -0.00039 2.06239 A2 2.06488 -0.00014 0.00000 -0.00167 -0.00168 2.06320 A3 2.10289 0.00021 0.00000 0.00041 0.00041 2.10329 A4 2.07609 0.00023 0.00000 0.00074 0.00074 2.07682 A5 2.07630 -0.00014 0.00000 -0.00114 -0.00114 2.07516 A6 1.77403 0.00006 0.00000 0.00284 0.00284 1.77686 A7 1.98768 -0.00004 0.00000 -0.00126 -0.00126 1.98641 A8 1.75639 -0.00017 0.00000 -0.00072 -0.00072 1.75567 A9 1.68280 0.00001 0.00000 0.00068 0.00068 1.68348 A10 1.21234 0.00005 0.00000 0.00105 0.00105 1.21338 A11 2.07270 0.00003 0.00000 0.00125 0.00124 2.07394 A12 2.08074 0.00002 0.00000 -0.00290 -0.00290 2.07784 A13 1.77878 -0.00030 0.00000 -0.00037 -0.00037 1.77841 A14 1.98692 -0.00002 0.00000 -0.00092 -0.00092 1.98600 A15 1.67765 0.00024 0.00000 0.00521 0.00521 1.68286 A16 1.75563 0.00003 0.00000 0.00005 0.00005 1.75568 A17 1.27864 -0.00020 0.00000 -0.00393 -0.00393 1.27471 A18 2.06488 -0.00014 0.00000 -0.00167 -0.00168 2.06320 A19 2.06278 -0.00005 0.00000 -0.00038 -0.00039 2.06239 A20 2.10289 0.00021 0.00000 0.00041 0.00041 2.10329 A21 1.77878 -0.00030 0.00000 -0.00037 -0.00037 1.77841 A22 1.75563 0.00003 0.00000 0.00005 0.00005 1.75568 A23 1.67765 0.00024 0.00000 0.00521 0.00521 1.68286 A24 2.08074 0.00002 0.00000 -0.00290 -0.00290 2.07784 A25 2.07270 0.00003 0.00000 0.00125 0.00124 2.07394 A26 1.98692 -0.00002 0.00000 -0.00092 -0.00092 1.98600 A27 1.27864 -0.00020 0.00000 -0.00393 -0.00393 1.27471 A28 1.77403 0.00006 0.00000 0.00284 0.00284 1.77686 A29 1.68280 0.00001 0.00000 0.00068 0.00068 1.68348 A30 1.75639 -0.00017 0.00000 -0.00072 -0.00072 1.75567 A31 2.07630 -0.00014 0.00000 -0.00114 -0.00114 2.07516 A32 2.07609 0.00023 0.00000 0.00074 0.00074 2.07682 A33 1.98768 -0.00004 0.00000 -0.00126 -0.00126 1.98641 A34 1.21234 0.00005 0.00000 0.00105 0.00105 1.21338 D1 0.30942 0.00011 0.00000 0.00515 0.00516 0.31457 D2 2.86845 0.00018 0.00000 0.00168 0.00168 2.87013 D3 -1.59696 0.00018 0.00000 0.00386 0.00386 -1.59310 D4 3.10249 0.00016 0.00000 -0.00046 -0.00045 3.10204 D5 -0.62166 0.00023 0.00000 -0.00393 -0.00393 -0.62559 D6 1.19612 0.00023 0.00000 -0.00175 -0.00175 1.19437 D7 -2.87586 0.00014 0.00000 0.00453 0.00453 -2.87132 D8 -0.31652 0.00018 0.00000 -0.00050 -0.00050 -0.31702 D9 1.59402 0.00003 0.00000 -0.00190 -0.00190 1.59211 D10 0.61467 0.00007 0.00000 0.00989 0.00989 0.62456 D11 -3.10918 0.00011 0.00000 0.00486 0.00486 -3.10432 D12 -1.19865 -0.00004 0.00000 0.00346 0.00346 -1.19519 D13 -1.53318 -0.00002 0.00000 -0.00365 -0.00366 -1.53683 D14 2.16283 -0.00005 0.00000 -0.00035 -0.00035 2.16248 D15 0.38300 0.00003 0.00000 -0.00040 -0.00041 0.38260 D16 -0.96076 0.00013 0.00000 0.00144 0.00144 -0.95932 D17 -3.11031 0.00021 0.00000 0.00469 0.00469 -3.10561 D18 1.15355 0.00016 0.00000 0.00428 0.00428 1.15783 D19 -3.10385 -0.00007 0.00000 -0.00011 -0.00011 -3.10396 D20 1.02979 0.00000 0.00000 0.00315 0.00315 1.03294 D21 -0.98954 -0.00004 0.00000 0.00274 0.00274 -0.98680 D22 1.15772 0.00001 0.00000 0.00118 0.00118 1.15891 D23 -0.99182 0.00008 0.00000 0.00444 0.00444 -0.98738 D24 -3.01115 0.00004 0.00000 0.00403 0.00403 -3.00712 D25 -0.81058 0.00004 0.00000 0.00408 0.00408 -0.80649 D26 -2.24113 0.00006 0.00000 -0.00363 -0.00364 -2.24477 D27 1.45286 0.00000 0.00000 0.00182 0.00182 1.45468 D28 -0.37009 -0.00014 0.00000 -0.00055 -0.00055 -0.37064 D29 0.96076 -0.00013 0.00000 -0.00144 -0.00144 0.95932 D30 -1.15772 -0.00001 0.00000 -0.00118 -0.00118 -1.15891 D31 3.10385 0.00007 0.00000 0.00011 0.00011 3.10396 D32 -1.15355 -0.00016 0.00000 -0.00428 -0.00428 -1.15783 D33 3.01115 -0.00004 0.00000 -0.00403 -0.00403 3.00712 D34 0.98954 0.00004 0.00000 -0.00274 -0.00274 0.98680 D35 3.11031 -0.00021 0.00000 -0.00469 -0.00469 3.10561 D36 0.99182 -0.00008 0.00000 -0.00444 -0.00444 0.98738 D37 -1.02979 0.00000 0.00000 -0.00315 -0.00315 -1.03294 D38 0.81058 -0.00004 0.00000 -0.00408 -0.00408 0.80649 D39 -1.59402 -0.00003 0.00000 0.00190 0.00190 -1.59211 D40 0.31652 -0.00018 0.00000 0.00050 0.00050 0.31702 D41 2.87586 -0.00014 0.00000 -0.00453 -0.00453 2.87132 D42 1.19865 0.00004 0.00000 -0.00346 -0.00346 1.19519 D43 3.10918 -0.00011 0.00000 -0.00486 -0.00486 3.10432 D44 -0.61467 -0.00007 0.00000 -0.00989 -0.00989 -0.62456 D45 1.59696 -0.00018 0.00000 -0.00386 -0.00386 1.59310 D46 -2.86845 -0.00018 0.00000 -0.00168 -0.00168 -2.87013 D47 -0.30942 -0.00011 0.00000 -0.00515 -0.00516 -0.31457 D48 -1.19612 -0.00023 0.00000 0.00175 0.00175 -1.19437 D49 0.62166 -0.00023 0.00000 0.00393 0.00393 0.62559 D50 -3.10249 -0.00016 0.00000 0.00046 0.00045 -3.10204 D51 0.37009 0.00014 0.00000 0.00055 0.00055 0.37064 D52 2.24113 -0.00006 0.00000 0.00363 0.00364 2.24477 D53 -1.45286 0.00000 0.00000 -0.00182 -0.00182 -1.45468 D54 -0.38300 -0.00003 0.00000 0.00040 0.00041 -0.38260 D55 1.53318 0.00002 0.00000 0.00365 0.00366 1.53683 D56 -2.16283 0.00005 0.00000 0.00035 0.00035 -2.16248 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.009095 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-2.367062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341654 1.185334 0.742734 2 1 0 1.360316 1.483530 0.918363 3 6 0 -0.199372 0.192406 1.549745 4 1 0 0.280382 -0.038797 2.484700 5 1 0 -1.265129 0.058775 1.564434 6 6 0 -0.224504 1.477192 -0.491711 7 1 0 -1.292032 1.419470 -0.598728 8 1 0 0.234056 2.226668 -1.112760 9 6 0 -0.341654 -1.185334 -0.742734 10 1 0 -1.360316 -1.483530 -0.918363 11 6 0 0.224504 -1.477192 0.491711 12 1 0 -0.234056 -2.226668 1.112760 13 1 0 1.292032 -1.419470 0.598728 14 6 0 0.199372 -0.192406 -1.549745 15 1 0 1.265129 -0.058775 -1.564434 16 1 0 -0.280382 0.038797 -2.484700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389202 2.120913 0.000000 4 H 2.129952 2.436627 1.075992 0.000000 5 H 2.127459 3.056190 1.074202 1.801392 0.000000 6 C 1.389091 2.121321 2.412230 3.378189 2.706020 7 H 2.126799 3.056243 2.704724 3.755870 2.555678 8 H 2.130449 2.438478 3.378611 4.251611 3.756952 9 C 2.879861 3.574743 2.678409 3.481065 2.779144 10 H 3.574743 4.424799 3.201267 4.044748 2.924389 11 C 2.676899 3.199684 2.021550 2.458477 2.393520 12 H 3.479960 4.042942 2.458470 2.633181 2.547620 13 H 2.776502 2.921342 2.393087 2.546877 3.107550 14 C 2.678409 3.201267 3.148638 4.038181 3.450503 15 H 2.779144 2.924389 3.450503 4.167207 4.025648 16 H 3.481065 4.044748 4.038181 5.001541 4.167207 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.075961 1.801317 0.000000 9 C 2.676899 2.776502 3.479960 0.000000 10 H 3.199684 2.921342 4.042942 1.075843 0.000000 11 C 3.145969 3.446679 4.036459 1.389091 2.121321 12 H 4.036459 4.164472 5.000426 2.130449 2.438478 13 H 3.446679 4.021302 4.164472 2.126799 3.056243 14 C 2.021550 2.393087 2.458470 1.389202 2.120913 15 H 2.393520 3.107550 2.547620 2.127459 3.056190 16 H 2.458477 2.546877 2.633181 2.129952 2.436627 11 12 13 14 15 11 C 0.000000 12 H 1.075961 0.000000 13 H 1.074431 1.801317 0.000000 14 C 2.412230 3.378611 2.704724 0.000000 15 H 2.706020 3.756952 2.555678 1.074202 0.000000 16 H 3.378189 4.251611 3.755870 1.075992 1.801392 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 0.341654 1.185334 0.742734 2 1 0 1.360316 1.483530 0.918363 3 6 0 -0.199372 0.192406 1.549745 4 1 0 0.280382 -0.038797 2.484700 5 1 0 -1.265129 0.058775 1.564434 6 6 0 -0.224504 1.477192 -0.491711 7 1 0 -1.292032 1.419470 -0.598728 8 1 0 0.234056 2.226668 -1.112760 9 6 0 -0.341654 -1.185334 -0.742734 10 1 0 -1.360316 -1.483530 -0.918363 11 6 0 0.224504 -1.477192 0.491711 12 1 0 -0.234056 -2.226668 1.112760 13 1 0 1.292032 -1.419470 0.598728 14 6 0 0.199372 -0.192406 -1.549745 15 1 0 1.265129 -0.058775 -1.564434 16 1 0 -0.280382 0.038797 -2.484700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911098 4.0305120 2.4705320 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7303343746 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000041 -0.000250 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) (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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321272 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0017 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 0.000144676 -0.000069611 0.000016325 2 1 0.000013465 0.000023852 -0.000040443 3 6 0.000025192 -0.000092567 -0.000052181 4 1 0.000004263 -0.000036134 -0.000010215 5 1 -0.000022456 -0.000039020 -0.000067058 6 6 -0.000348287 0.000081267 -0.000135058 7 1 0.000125125 -0.000022891 -0.000040066 8 1 0.000094860 -0.000036370 0.000000334 9 6 -0.000144676 0.000069611 -0.000016325 10 1 -0.000013465 -0.000023852 0.000040443 11 6 0.000348287 -0.000081267 0.000135058 12 1 -0.000094860 0.000036370 -0.000000334 13 1 -0.000125125 0.000022891 0.000040066 14 6 -0.000025192 0.000092567 0.000052181 15 1 0.000022456 0.000039020 0.000067058 16 1 -0.000004263 0.000036134 0.000010215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348287 RMS 0.000096299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096990 RMS 0.000039317 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05193 0.00707 0.01124 0.01222 0.01433 Eigenvalues --- 0.01590 0.01609 0.01690 0.02069 0.02499 Eigenvalues --- 0.02850 0.02887 0.03164 0.04472 0.04609 Eigenvalues --- 0.05100 0.05171 0.05701 0.05834 0.06033 Eigenvalues --- 0.06216 0.06527 0.08173 0.08638 0.13276 Eigenvalues --- 0.13670 0.13882 0.15200 0.31325 0.34303 Eigenvalues --- 0.34855 0.35345 0.36810 0.38859 0.38996 Eigenvalues --- 0.39750 0.39791 0.40380 0.40380 0.42306 Eigenvalues --- 0.48633 0.53658 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D50 D26 1 -0.47846 0.47846 -0.16479 -0.16479 -0.15846 D52 D47 D1 R3 R13 1 -0.15846 -0.14149 -0.14149 0.13738 -0.13738 RFO step: Lambda0=0.000000000D+00 Lambda=-2.41325323D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080878 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 2.95D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62521 0.00008 0.00000 0.00016 0.00016 2.62537 R3 2.62500 0.00009 0.00000 0.00040 0.00040 2.62540 R4 2.03333 0.00003 0.00000 0.00001 0.00001 2.03334 R5 2.02995 0.00003 0.00000 0.00005 0.00005 2.03000 R6 3.82018 -0.00010 0.00000 -0.00263 -0.00263 3.81755 R7 4.81290 -0.00009 0.00000 -0.00323 -0.00323 4.80967 R8 2.03038 -0.00009 0.00000 -0.00035 -0.00035 2.03003 R9 2.03327 0.00001 0.00000 0.00009 0.00009 2.03336 R10 3.82018 -0.00010 0.00000 -0.00263 -0.00263 3.81755 R11 4.81290 -0.00009 0.00000 -0.00323 -0.00323 4.80967 R12 2.03305 0.00001 0.00000 0.00002 0.00002 2.03306 R13 2.62500 0.00009 0.00000 0.00040 0.00040 2.62540 R14 2.62521 0.00008 0.00000 0.00016 0.00016 2.62537 R15 2.03327 0.00001 0.00000 0.00009 0.00009 2.03336 R16 2.03038 -0.00009 0.00000 -0.00035 -0.00035 2.03003 R17 2.02995 0.00003 0.00000 0.00005 0.00005 2.03000 R18 2.03333 0.00003 0.00000 0.00001 0.00001 2.03334 A1 2.06239 0.00003 0.00000 0.00038 0.00038 2.06276 A2 2.06320 -0.00002 0.00000 -0.00036 -0.00036 2.06285 A3 2.10329 0.00000 0.00000 -0.00024 -0.00024 2.10305 A4 2.07682 0.00002 0.00000 -0.00009 -0.00009 2.07674 A5 2.07516 -0.00002 0.00000 -0.00049 -0.00049 2.07467 A6 1.77686 0.00003 0.00000 0.00101 0.00101 1.77787 A7 1.98641 0.00001 0.00000 0.00018 0.00018 1.98659 A8 1.75567 -0.00003 0.00000 -0.00017 -0.00017 1.75549 A9 1.68348 -0.00001 0.00000 -0.00018 -0.00018 1.68330 A10 1.21338 0.00000 0.00000 0.00021 0.00021 1.21360 A11 2.07394 0.00003 0.00000 0.00101 0.00101 2.07495 A12 2.07784 -0.00003 0.00000 -0.00083 -0.00083 2.07701 A13 1.77841 -0.00007 0.00000 -0.00054 -0.00054 1.77787 A14 1.98600 0.00002 0.00000 0.00036 0.00036 1.98636 A15 1.68286 0.00003 0.00000 0.00002 0.00002 1.68288 A16 1.75568 0.00000 0.00000 -0.00037 -0.00037 1.75531 A17 1.27471 -0.00001 0.00000 0.00017 0.00017 1.27488 A18 2.06320 -0.00002 0.00000 -0.00036 -0.00036 2.06285 A19 2.06239 0.00003 0.00000 0.00038 0.00038 2.06276 A20 2.10329 0.00000 0.00000 -0.00024 -0.00024 2.10305 A21 1.77841 -0.00007 0.00000 -0.00054 -0.00054 1.77787 A22 1.75568 0.00000 0.00000 -0.00037 -0.00037 1.75531 A23 1.68286 0.00003 0.00000 0.00002 0.00002 1.68288 A24 2.07784 -0.00003 0.00000 -0.00083 -0.00083 2.07701 A25 2.07394 0.00003 0.00000 0.00101 0.00101 2.07495 A26 1.98600 0.00002 0.00000 0.00036 0.00036 1.98636 A27 1.27471 -0.00001 0.00000 0.00017 0.00017 1.27488 A28 1.77686 0.00003 0.00000 0.00101 0.00101 1.77787 A29 1.68348 -0.00001 0.00000 -0.00018 -0.00018 1.68330 A30 1.75567 -0.00003 0.00000 -0.00017 -0.00017 1.75549 A31 2.07516 -0.00002 0.00000 -0.00049 -0.00049 2.07467 A32 2.07682 0.00002 0.00000 -0.00009 -0.00009 2.07674 A33 1.98641 0.00001 0.00000 0.00018 0.00018 1.98659 A34 1.21338 0.00000 0.00000 0.00021 0.00021 1.21360 D1 0.31457 0.00004 0.00000 0.00126 0.00126 0.31583 D2 2.87013 0.00004 0.00000 0.00060 0.00060 2.87072 D3 -1.59310 0.00004 0.00000 0.00084 0.00084 -1.59226 D4 3.10204 0.00005 0.00000 0.00048 0.00048 3.10252 D5 -0.62559 0.00006 0.00000 -0.00018 -0.00018 -0.62577 D6 1.19437 0.00006 0.00000 0.00006 0.00006 1.19443 D7 -2.87132 0.00002 0.00000 0.00018 0.00018 -2.87114 D8 -0.31702 0.00007 0.00000 0.00129 0.00129 -0.31573 D9 1.59211 0.00002 0.00000 0.00013 0.00013 1.59224 D10 0.62456 0.00000 0.00000 0.00081 0.00081 0.62537 D11 -3.10432 0.00004 0.00000 0.00192 0.00192 -3.10240 D12 -1.19519 -0.00001 0.00000 0.00076 0.00076 -1.19443 D13 -1.53683 -0.00003 0.00000 -0.00108 -0.00108 -1.53791 D14 2.16248 -0.00003 0.00000 -0.00024 -0.00024 2.16224 D15 0.38260 -0.00001 0.00000 -0.00001 -0.00001 0.38259 D16 -0.95932 -0.00002 0.00000 -0.00008 -0.00008 -0.95940 D17 -3.10561 0.00004 0.00000 0.00115 0.00115 -3.10446 D18 1.15783 0.00001 0.00000 0.00085 0.00085 1.15869 D19 -3.10396 -0.00003 0.00000 -0.00028 -0.00028 -3.10423 D20 1.03294 0.00002 0.00000 0.00095 0.00095 1.03389 D21 -0.98680 -0.00001 0.00000 0.00065 0.00065 -0.98615 D22 1.15891 -0.00003 0.00000 -0.00038 -0.00038 1.15853 D23 -0.98738 0.00002 0.00000 0.00085 0.00085 -0.98654 D24 -3.00712 -0.00001 0.00000 0.00055 0.00055 -3.00657 D25 -0.80649 -0.00001 0.00000 0.00057 0.00057 -0.80592 D26 -2.24477 0.00003 0.00000 0.00024 0.00024 -2.24454 D27 1.45468 0.00000 0.00000 -0.00041 -0.00041 1.45427 D28 -0.37064 -0.00002 0.00000 -0.00009 -0.00009 -0.37073 D29 0.95932 0.00002 0.00000 0.00008 0.00008 0.95940 D30 -1.15891 0.00003 0.00000 0.00038 0.00038 -1.15853 D31 3.10396 0.00003 0.00000 0.00028 0.00028 3.10423 D32 -1.15783 -0.00001 0.00000 -0.00085 -0.00085 -1.15869 D33 3.00712 0.00001 0.00000 -0.00055 -0.00055 3.00657 D34 0.98680 0.00001 0.00000 -0.00065 -0.00065 0.98615 D35 3.10561 -0.00004 0.00000 -0.00115 -0.00115 3.10446 D36 0.98738 -0.00002 0.00000 -0.00085 -0.00085 0.98654 D37 -1.03294 -0.00002 0.00000 -0.00095 -0.00095 -1.03389 D38 0.80649 0.00001 0.00000 -0.00057 -0.00057 0.80592 D39 -1.59211 -0.00002 0.00000 -0.00013 -0.00013 -1.59224 D40 0.31702 -0.00007 0.00000 -0.00129 -0.00129 0.31573 D41 2.87132 -0.00002 0.00000 -0.00018 -0.00018 2.87114 D42 1.19519 0.00001 0.00000 -0.00076 -0.00076 1.19443 D43 3.10432 -0.00004 0.00000 -0.00192 -0.00192 3.10240 D44 -0.62456 0.00000 0.00000 -0.00081 -0.00081 -0.62537 D45 1.59310 -0.00004 0.00000 -0.00084 -0.00084 1.59226 D46 -2.87013 -0.00004 0.00000 -0.00060 -0.00060 -2.87072 D47 -0.31457 -0.00004 0.00000 -0.00126 -0.00126 -0.31583 D48 -1.19437 -0.00006 0.00000 -0.00006 -0.00006 -1.19443 D49 0.62559 -0.00006 0.00000 0.00018 0.00018 0.62577 D50 -3.10204 -0.00005 0.00000 -0.00048 -0.00048 -3.10252 D51 0.37064 0.00002 0.00000 0.00009 0.00009 0.37073 D52 2.24477 -0.00003 0.00000 -0.00024 -0.00024 2.24454 D53 -1.45468 0.00000 0.00000 0.00041 0.00041 -1.45427 D54 -0.38260 0.00001 0.00000 0.00001 0.00001 -0.38259 D55 1.53683 0.00003 0.00000 0.00108 0.00108 1.53791 D56 -2.16248 0.00003 0.00000 0.00024 0.00024 -2.16224 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002447 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-1.206608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341631 1.185239 0.742366 2 1 0 1.360321 1.483681 0.917466 3 6 0 -0.198917 0.191482 1.548823 4 1 0 0.280711 -0.039601 2.483880 5 1 0 -1.264689 0.057724 1.563140 6 6 0 -0.224918 1.477272 -0.492096 7 1 0 -1.292202 1.419903 -0.599864 8 1 0 0.234752 2.226217 -1.113046 9 6 0 -0.341631 -1.185239 -0.742366 10 1 0 -1.360321 -1.483681 -0.917466 11 6 0 0.224918 -1.477272 0.492096 12 1 0 -0.234752 -2.226217 1.113046 13 1 0 1.292202 -1.419903 0.599864 14 6 0 0.198917 -0.191482 -1.548823 15 1 0 1.264689 -0.057724 -1.563140 16 1 0 -0.280711 0.039601 -2.483880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389287 2.121229 0.000000 4 H 2.129980 2.437129 1.075999 0.000000 5 H 2.127257 3.056292 1.074228 1.801526 0.000000 6 C 1.389301 2.121294 2.412319 3.378313 2.705593 7 H 2.127454 3.056507 2.705762 3.756819 2.556340 8 H 2.130167 2.437467 3.378426 4.251344 3.756681 9 C 2.879312 3.574187 2.676802 3.479721 2.777111 10 H 3.574187 4.424263 3.199626 4.043205 2.922067 11 C 2.676793 3.199582 2.020160 2.457075 2.392128 12 H 3.479605 4.043000 2.456919 2.631763 2.545533 13 H 2.776807 2.921697 2.391761 2.545165 3.106280 14 C 2.676802 3.199626 3.146481 4.036391 3.447978 15 H 2.777111 2.922067 3.447978 4.164962 4.023021 16 H 3.479721 4.043205 4.036391 5.000011 4.164962 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076008 1.801412 0.000000 9 C 2.676793 2.776807 3.479605 0.000000 10 H 3.199582 2.921697 4.043000 1.075851 0.000000 11 C 3.146477 3.447848 4.036385 1.389301 2.121294 12 H 4.036385 4.164907 5.000008 2.130167 2.437467 13 H 3.447848 4.022810 4.164907 2.127454 3.056507 14 C 2.020160 2.391761 2.456919 1.389287 2.121229 15 H 2.392128 3.106280 2.545533 2.127257 3.056292 16 H 2.457075 2.545165 2.631763 2.129980 2.437129 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074244 1.801412 0.000000 14 C 2.412319 3.378426 2.705762 0.000000 15 H 2.705593 3.756681 2.556340 1.074228 0.000000 16 H 3.378313 4.251344 3.756819 1.075999 1.801526 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 0.341631 1.185239 0.742366 2 1 0 1.360321 1.483681 0.917466 3 6 0 -0.198917 0.191482 1.548823 4 1 0 0.280711 -0.039601 2.483880 5 1 0 -1.264689 0.057724 1.563140 6 6 0 -0.224918 1.477272 -0.492096 7 1 0 -1.292202 1.419903 -0.599864 8 1 0 0.234752 2.226217 -1.113046 9 6 0 -0.341631 -1.185239 -0.742366 10 1 0 -1.360321 -1.483681 -0.917466 11 6 0 0.224918 -1.477272 0.492096 12 1 0 -0.234752 -2.226217 1.113046 13 1 0 1.292202 -1.419903 0.599864 14 6 0 0.198917 -0.191482 -1.548823 15 1 0 1.264689 -0.057724 -1.563140 16 1 0 -0.280711 0.039601 -2.483880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909179 4.0338774 2.4716920 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7623732446 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000052 -0.000047 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) (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=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322382 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0017 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 -0.000008811 -0.000058787 -0.000066935 2 1 -0.000003455 0.000010245 -0.000005498 3 6 -0.000007914 0.000052617 0.000036709 4 1 -0.000019183 -0.000027745 0.000004032 5 1 -0.000007686 -0.000014553 0.000003160 6 6 -0.000002750 0.000027428 -0.000029517 7 1 -0.000000599 0.000009672 0.000035309 8 1 -0.000001652 -0.000002966 0.000006061 9 6 0.000008811 0.000058787 0.000066935 10 1 0.000003455 -0.000010245 0.000005498 11 6 0.000002750 -0.000027428 0.000029517 12 1 0.000001652 0.000002966 -0.000006061 13 1 0.000000599 -0.000009672 -0.000035309 14 6 0.000007914 -0.000052617 -0.000036709 15 1 0.000007686 0.000014553 -0.000003160 16 1 0.000019183 0.000027745 -0.000004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066935 RMS 0.000026453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024889 RMS 0.000011585 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05193 0.00707 0.01212 0.01222 0.01460 Eigenvalues --- 0.01556 0.01590 0.01644 0.02069 0.02662 Eigenvalues --- 0.02822 0.02887 0.03164 0.04609 0.04692 Eigenvalues --- 0.05101 0.05109 0.05701 0.05873 0.06033 Eigenvalues --- 0.06086 0.06527 0.08054 0.08436 0.13237 Eigenvalues --- 0.13666 0.13872 0.15198 0.31324 0.34303 Eigenvalues --- 0.34797 0.35345 0.36810 0.38859 0.38996 Eigenvalues --- 0.39750 0.39788 0.40380 0.40380 0.42307 Eigenvalues --- 0.48631 0.53596 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D50 D52 1 0.47845 -0.47845 -0.16479 -0.16479 -0.15853 D26 D1 D47 R13 R3 1 -0.15853 -0.14146 -0.14146 -0.13736 0.13736 RFO step: Lambda0=0.000000000D+00 Lambda=-1.89886818D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015065 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.56D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62537 0.00002 0.00000 -0.00001 -0.00001 2.62536 R3 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R4 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R5 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R6 3.81755 -0.00001 0.00000 0.00032 0.00032 3.81787 R7 4.80967 0.00001 0.00000 0.00054 0.00054 4.81020 R8 2.03003 -0.00001 0.00000 0.00001 0.00000 2.03003 R9 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R10 3.81755 -0.00001 0.00000 0.00032 0.00032 3.81787 R11 4.80967 0.00001 0.00000 0.00054 0.00054 4.81020 R12 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R13 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R14 2.62537 0.00002 0.00000 -0.00001 -0.00001 2.62536 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 2.03003 -0.00001 0.00000 0.00001 0.00000 2.03003 R17 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R18 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 A1 2.06276 0.00000 0.00000 -0.00002 -0.00002 2.06274 A2 2.06285 -0.00002 0.00000 -0.00009 -0.00009 2.06275 A3 2.10305 0.00002 0.00000 0.00021 0.00021 2.10326 A4 2.07674 0.00002 0.00000 0.00031 0.00031 2.07705 A5 2.07467 0.00000 0.00000 0.00015 0.00015 2.07483 A6 1.77787 -0.00001 0.00000 -0.00025 -0.00025 1.77762 A7 1.98659 -0.00001 0.00000 -0.00010 -0.00010 1.98650 A8 1.75549 -0.00001 0.00000 -0.00032 -0.00032 1.75517 A9 1.68330 0.00001 0.00000 -0.00010 -0.00010 1.68320 A10 1.21360 0.00001 0.00000 0.00021 0.00021 1.21381 A11 2.07495 -0.00002 0.00000 -0.00020 -0.00020 2.07475 A12 2.07701 0.00001 0.00000 0.00000 0.00000 2.07701 A13 1.77787 -0.00001 0.00000 -0.00018 -0.00018 1.77769 A14 1.98636 0.00000 0.00000 0.00011 0.00011 1.98648 A15 1.68288 0.00002 0.00000 0.00037 0.00037 1.68325 A16 1.75531 0.00000 0.00000 -0.00003 -0.00003 1.75528 A17 1.27488 -0.00002 0.00000 -0.00037 -0.00037 1.27451 A18 2.06285 -0.00002 0.00000 -0.00009 -0.00009 2.06275 A19 2.06276 0.00000 0.00000 -0.00002 -0.00002 2.06274 A20 2.10305 0.00002 0.00000 0.00021 0.00021 2.10326 A21 1.77787 -0.00001 0.00000 -0.00018 -0.00018 1.77769 A22 1.75531 0.00000 0.00000 -0.00003 -0.00003 1.75528 A23 1.68288 0.00002 0.00000 0.00037 0.00037 1.68325 A24 2.07701 0.00001 0.00000 0.00000 0.00000 2.07701 A25 2.07495 -0.00002 0.00000 -0.00020 -0.00020 2.07475 A26 1.98636 0.00000 0.00000 0.00011 0.00011 1.98648 A27 1.27488 -0.00002 0.00000 -0.00037 -0.00037 1.27451 A28 1.77787 -0.00001 0.00000 -0.00025 -0.00025 1.77762 A29 1.68330 0.00001 0.00000 -0.00010 -0.00010 1.68320 A30 1.75549 -0.00001 0.00000 -0.00032 -0.00032 1.75517 A31 2.07467 0.00000 0.00000 0.00015 0.00015 2.07483 A32 2.07674 0.00002 0.00000 0.00031 0.00031 2.07705 A33 1.98659 -0.00001 0.00000 -0.00010 -0.00010 1.98650 A34 1.21360 0.00001 0.00000 0.00021 0.00021 1.21381 D1 0.31583 -0.00001 0.00000 -0.00039 -0.00039 0.31544 D2 2.87072 0.00001 0.00000 0.00025 0.00025 2.87098 D3 -1.59226 0.00001 0.00000 0.00003 0.00003 -1.59223 D4 3.10252 0.00000 0.00000 -0.00012 -0.00012 3.10239 D5 -0.62577 0.00002 0.00000 0.00053 0.00053 -0.62525 D6 1.19443 0.00002 0.00000 0.00030 0.00030 1.19473 D7 -2.87114 0.00001 0.00000 0.00021 0.00021 -2.87093 D8 -0.31573 0.00001 0.00000 0.00010 0.00010 -0.31564 D9 1.59224 0.00000 0.00000 -0.00005 -0.00005 1.59219 D10 0.62537 -0.00001 0.00000 -0.00008 -0.00008 0.62530 D11 -3.10240 -0.00001 0.00000 -0.00019 -0.00019 -3.10259 D12 -1.19443 -0.00002 0.00000 -0.00034 -0.00034 -1.19477 D13 -1.53791 0.00002 0.00000 0.00035 0.00035 -1.53756 D14 2.16224 0.00000 0.00000 -0.00034 -0.00034 2.16190 D15 0.38259 0.00000 0.00000 -0.00004 -0.00004 0.38255 D16 -0.95940 0.00002 0.00000 0.00006 0.00006 -0.95934 D17 -3.10446 0.00001 0.00000 0.00013 0.00013 -3.10433 D18 1.15869 0.00000 0.00000 -0.00008 -0.00008 1.15861 D19 -3.10423 0.00000 0.00000 -0.00008 -0.00008 -3.10431 D20 1.03389 0.00000 0.00000 0.00000 0.00000 1.03388 D21 -0.98615 -0.00001 0.00000 -0.00021 -0.00021 -0.98636 D22 1.15853 0.00001 0.00000 0.00012 0.00012 1.15865 D23 -0.98654 0.00001 0.00000 0.00019 0.00019 -0.98634 D24 -3.00657 0.00000 0.00000 -0.00001 -0.00001 -3.00659 D25 -0.80592 -0.00001 0.00000 -0.00017 -0.00017 -0.80609 D26 -2.24454 0.00000 0.00000 -0.00004 -0.00004 -2.24457 D27 1.45427 0.00000 0.00000 0.00010 0.00010 1.45436 D28 -0.37073 -0.00001 0.00000 -0.00007 -0.00007 -0.37080 D29 0.95940 -0.00002 0.00000 -0.00006 -0.00006 0.95934 D30 -1.15853 -0.00001 0.00000 -0.00012 -0.00012 -1.15865 D31 3.10423 0.00000 0.00000 0.00008 0.00008 3.10431 D32 -1.15869 0.00000 0.00000 0.00008 0.00008 -1.15861 D33 3.00657 0.00000 0.00000 0.00001 0.00001 3.00659 D34 0.98615 0.00001 0.00000 0.00021 0.00021 0.98636 D35 3.10446 -0.00001 0.00000 -0.00013 -0.00013 3.10433 D36 0.98654 -0.00001 0.00000 -0.00019 -0.00019 0.98634 D37 -1.03389 0.00000 0.00000 0.00000 0.00000 -1.03388 D38 0.80592 0.00001 0.00000 0.00017 0.00017 0.80609 D39 -1.59224 0.00000 0.00000 0.00005 0.00005 -1.59219 D40 0.31573 -0.00001 0.00000 -0.00010 -0.00010 0.31564 D41 2.87114 -0.00001 0.00000 -0.00021 -0.00021 2.87093 D42 1.19443 0.00002 0.00000 0.00034 0.00034 1.19477 D43 3.10240 0.00001 0.00000 0.00019 0.00019 3.10259 D44 -0.62537 0.00001 0.00000 0.00008 0.00008 -0.62530 D45 1.59226 -0.00001 0.00000 -0.00003 -0.00003 1.59223 D46 -2.87072 -0.00001 0.00000 -0.00025 -0.00025 -2.87098 D47 -0.31583 0.00001 0.00000 0.00039 0.00039 -0.31544 D48 -1.19443 -0.00002 0.00000 -0.00030 -0.00030 -1.19473 D49 0.62577 -0.00002 0.00000 -0.00053 -0.00053 0.62525 D50 -3.10252 0.00000 0.00000 0.00012 0.00012 -3.10239 D51 0.37073 0.00001 0.00000 0.00007 0.00007 0.37080 D52 2.24454 0.00000 0.00000 0.00004 0.00004 2.24457 D53 -1.45427 0.00000 0.00000 -0.00010 -0.00010 -1.45436 D54 -0.38259 0.00000 0.00000 0.00004 0.00004 -0.38255 D55 1.53791 -0.00002 0.00000 -0.00035 -0.00035 1.53756 D56 -2.16224 0.00000 0.00000 0.00034 0.00034 -2.16190 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-9.494092D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0202 -DE/DX = 0.0 ! ! R7 R(4,13) 2.5452 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0202 -DE/DX = 0.0 ! ! R11 R(7,16) 2.5452 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1875 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.496 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9883 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8699 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8645 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8234 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5824 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.446 -DE/DX = 0.0 ! ! A10 A(3,4,13) 69.5339 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8858 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.0039 -DE/DX = 0.0 ! ! A13 A(1,6,14) 101.8645 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8103 -DE/DX = 0.0 ! ! A15 A(7,6,14) 96.4221 -DE/DX = 0.0 ! ! A16 A(8,6,14) 100.5718 -DE/DX = 0.0 ! ! A17 A(6,7,16) 73.0451 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1924 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1875 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.496 -DE/DX = 0.0 ! ! A21 A(3,11,9) 101.8645 -DE/DX = 0.0 ! ! A22 A(3,11,12) 100.5718 -DE/DX = 0.0 ! ! A23 A(3,11,13) 96.4221 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0039 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8858 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8103 -DE/DX = 0.0 ! ! A27 A(4,13,11) 73.0451 -DE/DX = 0.0 ! ! A28 A(6,14,9) 101.8645 -DE/DX = 0.0 ! ! A29 A(6,14,15) 96.446 -DE/DX = 0.0 ! ! A30 A(6,14,16) 100.5824 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.8699 -DE/DX = 0.0 ! ! A32 A(9,14,16) 118.9883 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8234 -DE/DX = 0.0 ! ! A34 A(7,16,14) 69.5339 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0957 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4804 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2297 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7611 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8542 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4357 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5043 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0902 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2287 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8313 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7547 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4357 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -88.1159 -DE/DX = 0.0 ! ! D14 D(5,3,4,13) 123.8873 -DE/DX = 0.0 ! ! D15 D(11,3,4,13) 21.9208 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) -54.9695 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -177.8725 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 66.388 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) -177.8595 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 59.2375 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -56.5021 -DE/DX = 0.0 ! ! D22 D(5,3,11,9) 66.3787 -DE/DX = 0.0 ! ! D23 D(5,3,11,12) -56.5243 -DE/DX = 0.0 ! ! D24 D(5,3,11,13) -172.2639 -DE/DX = 0.0 ! ! D25 D(3,4,13,11) -46.1761 -DE/DX = 0.0 ! ! D26 D(1,6,7,16) -128.6024 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) 83.3233 -DE/DX = 0.0 ! ! D28 D(14,6,7,16) -21.2412 -DE/DX = 0.0 ! ! D29 D(1,6,14,9) 54.9695 -DE/DX = 0.0 ! ! D30 D(1,6,14,15) -66.3787 -DE/DX = 0.0 ! ! D31 D(1,6,14,16) 177.8595 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) -66.388 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 172.2639 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) 56.5021 -DE/DX = 0.0 ! ! D35 D(8,6,14,9) 177.8725 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.5243 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -59.2375 -DE/DX = 0.0 ! ! D38 D(6,7,16,14) 46.1761 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -91.2287 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 18.0902 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 164.5043 -DE/DX = 0.0 ! ! D42 D(14,9,11,3) 68.4357 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) 177.7547 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) -35.8313 -DE/DX = 0.0 ! ! D45 D(10,9,14,6) 91.2297 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -164.4804 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -18.0957 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -68.4357 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 35.8542 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -177.7611 -DE/DX = 0.0 ! ! D51 D(3,11,13,4) 21.2412 -DE/DX = 0.0 ! ! D52 D(9,11,13,4) 128.6024 -DE/DX = 0.0 ! ! D53 D(12,11,13,4) -83.3233 -DE/DX = 0.0 ! ! D54 D(6,14,16,7) -21.9208 -DE/DX = 0.0 ! ! D55 D(9,14,16,7) 88.1159 -DE/DX = 0.0 ! ! D56 D(15,14,16,7) -123.8873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341631 1.185239 0.742366 2 1 0 1.360321 1.483681 0.917466 3 6 0 -0.198917 0.191482 1.548823 4 1 0 0.280711 -0.039601 2.483880 5 1 0 -1.264689 0.057724 1.563140 6 6 0 -0.224918 1.477272 -0.492096 7 1 0 -1.292202 1.419903 -0.599864 8 1 0 0.234752 2.226217 -1.113046 9 6 0 -0.341631 -1.185239 -0.742366 10 1 0 -1.360321 -1.483681 -0.917466 11 6 0 0.224918 -1.477272 0.492096 12 1 0 -0.234752 -2.226217 1.113046 13 1 0 1.292202 -1.419903 0.599864 14 6 0 0.198917 -0.191482 -1.548823 15 1 0 1.264689 -0.057724 -1.563140 16 1 0 -0.280711 0.039601 -2.483880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389287 2.121229 0.000000 4 H 2.129980 2.437129 1.075999 0.000000 5 H 2.127257 3.056292 1.074228 1.801526 0.000000 6 C 1.389301 2.121294 2.412319 3.378313 2.705593 7 H 2.127454 3.056507 2.705762 3.756819 2.556340 8 H 2.130167 2.437467 3.378426 4.251344 3.756681 9 C 2.879312 3.574187 2.676802 3.479721 2.777111 10 H 3.574187 4.424263 3.199626 4.043205 2.922067 11 C 2.676793 3.199582 2.020160 2.457075 2.392128 12 H 3.479605 4.043000 2.456919 2.631763 2.545533 13 H 2.776807 2.921697 2.391761 2.545165 3.106280 14 C 2.676802 3.199626 3.146481 4.036391 3.447978 15 H 2.777111 2.922067 3.447978 4.164962 4.023021 16 H 3.479721 4.043205 4.036391 5.000011 4.164962 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076008 1.801412 0.000000 9 C 2.676793 2.776807 3.479605 0.000000 10 H 3.199582 2.921697 4.043000 1.075851 0.000000 11 C 3.146477 3.447848 4.036385 1.389301 2.121294 12 H 4.036385 4.164907 5.000008 2.130167 2.437467 13 H 3.447848 4.022810 4.164907 2.127454 3.056507 14 C 2.020160 2.391761 2.456919 1.389287 2.121229 15 H 2.392128 3.106280 2.545533 2.127257 3.056292 16 H 2.457075 2.545165 2.631763 2.129980 2.437129 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074244 1.801412 0.000000 14 C 2.412319 3.378426 2.705762 0.000000 15 H 2.705593 3.756681 2.556340 1.074228 0.000000 16 H 3.378313 4.251344 3.756819 1.075999 1.801526 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 0.341631 1.185239 0.742366 2 1 0 1.360321 1.483681 0.917466 3 6 0 -0.198917 0.191482 1.548823 4 1 0 0.280711 -0.039601 2.483880 5 1 0 -1.264689 0.057724 1.563140 6 6 0 -0.224918 1.477272 -0.492096 7 1 0 -1.292202 1.419903 -0.599864 8 1 0 0.234752 2.226217 -1.113046 9 6 0 -0.341631 -1.185239 -0.742366 10 1 0 -1.360321 -1.483681 -0.917466 11 6 0 0.224918 -1.477272 0.492096 12 1 0 -0.234752 -2.226217 1.113046 13 1 0 1.292202 -1.419903 0.599864 14 6 0 0.198917 -0.191482 -1.548823 15 1 0 1.264689 -0.057724 -1.563140 16 1 0 -0.280711 0.039601 -2.483880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909179 4.0338774 2.4716920 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10055 -1.03225 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65470 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50795 -0.50754 -0.50294 Alpha occ. eigenvalues -- -0.47901 -0.33718 -0.28104 Alpha virt. eigenvalues -- 0.14407 0.20686 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34116 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41869 0.53021 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57353 0.88000 0.88844 0.89376 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06953 1.07130 Alpha virt. eigenvalues -- 1.07494 1.09166 1.12129 1.14701 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29575 1.31542 1.33173 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45963 1.48842 1.61268 1.62716 1.67699 Alpha virt. eigenvalues -- 1.77729 1.95862 2.00049 2.28253 2.30806 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303733 0.407700 0.438395 -0.044507 -0.049724 0.438448 2 H 0.407700 0.468749 -0.042392 -0.002382 0.002275 -0.042380 3 C 0.438395 -0.042392 5.373320 0.387641 0.397081 -0.112870 4 H -0.044507 -0.002382 0.387641 0.471804 -0.024071 0.003389 5 H -0.049724 0.002275 0.397081 -0.024071 0.474381 0.000553 6 C 0.438448 -0.042380 -0.112870 0.003389 0.000553 5.373222 7 H -0.049695 0.002273 0.000555 -0.000042 0.001854 0.397075 8 H -0.044479 -0.002379 0.003387 -0.000062 -0.000042 0.387630 9 C -0.052629 0.000009 -0.055817 0.001084 -0.006389 -0.055816 10 H 0.000009 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055816 0.000218 0.093326 -0.010556 -0.021017 -0.018455 12 H 0.001085 -0.000016 -0.010557 -0.000292 -0.000564 0.000187 13 H -0.006393 0.000398 -0.021037 -0.000564 0.000960 0.000461 14 C -0.055817 0.000216 -0.018455 0.000187 0.000461 0.093326 15 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021017 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 7 8 9 10 11 12 1 C -0.049695 -0.044479 -0.052629 0.000009 -0.055816 0.001085 2 H 0.002273 -0.002379 0.000009 0.000004 0.000218 -0.000016 3 C 0.000555 0.003387 -0.055817 0.000216 0.093326 -0.010557 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010556 -0.000292 5 H 0.001854 -0.000042 -0.006389 0.000398 -0.021017 -0.000564 6 C 0.397075 0.387630 -0.055816 0.000218 -0.018455 0.000187 7 H 0.474390 -0.024085 -0.006393 0.000398 0.000461 -0.000011 8 H -0.024085 0.471790 0.001085 -0.000016 0.000187 0.000000 9 C -0.006393 0.001085 5.303733 0.407700 0.438448 -0.044479 10 H 0.000398 -0.000016 0.407700 0.468749 -0.042380 -0.002379 11 C 0.000461 0.000187 0.438448 -0.042380 5.373222 0.387630 12 H -0.000011 0.000000 -0.044479 -0.002379 0.387630 0.471790 13 H -0.000005 -0.000011 -0.049695 0.002273 0.397075 -0.024085 14 C -0.021037 -0.010557 0.438395 -0.042392 -0.112870 0.003387 15 H 0.000960 -0.000564 -0.049724 0.002275 0.000553 -0.000042 16 H -0.000564 -0.000292 -0.044507 -0.002382 0.003389 -0.000062 13 14 15 16 1 C -0.006393 -0.055817 -0.006389 0.001084 2 H 0.000398 0.000216 0.000398 -0.000016 3 C -0.021037 -0.018455 0.000461 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000960 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093326 -0.021017 -0.010556 7 H -0.000005 -0.021037 0.000960 -0.000564 8 H -0.000011 -0.010557 -0.000564 -0.000292 9 C -0.049695 0.438395 -0.049724 -0.044507 10 H 0.002273 -0.042392 0.002275 -0.002382 11 C 0.397075 -0.112870 0.000553 0.003389 12 H -0.024085 0.003387 -0.000042 -0.000062 13 H 0.474390 0.000555 0.001854 -0.000042 14 C 0.000555 5.373320 0.397081 0.387641 15 H 0.001854 0.397081 0.474381 -0.024071 16 H -0.000042 0.387641 -0.024071 0.471804 Mulliken charges: 1 1 C -0.225004 2 H 0.207325 3 C -0.433440 4 H 0.218397 5 H 0.223860 6 C -0.433414 7 H 0.223865 8 H 0.218410 9 C -0.225004 10 H 0.207325 11 C -0.433414 12 H 0.218410 13 H 0.223865 14 C -0.433440 15 H 0.223860 16 H 0.218397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017679 3 C 0.008817 6 C 0.008861 9 C -0.017679 11 C 0.008861 14 C 0.008817 Electronic spatial extent (au): = 569.8750 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= -36.7078 YY= -41.9996 ZZ= -38.1879 XY= 1.4124 XZ= 0.9047 YZ= -4.0213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2573 YY= -3.0345 ZZ= 0.7772 XY= 1.4124 XZ= 0.9047 YZ= -4.0213 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= -86.5847 YYYY= -369.3747 ZZZZ= -327.2552 XXXY= -2.1876 XXXZ= -2.8963 YYYX= 5.0072 YYYZ= -26.4256 ZZZX= 2.1068 ZZZY= -17.8533 XXYY= -71.5289 XXZZ= -69.6223 YYZZ= -120.6875 XXYZ= -1.7998 YYXZ= 0.2246 ZZXY= 1.5583 N-N= 2.317623732446D+02 E-N=-1.001865491100D+03 KE= 2.312268184529D+02 Symmetry AG KE= 1.142144676924D+02 Symmetry AU KE= 1.170123507606D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|YLL113|07-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair_pa rt1||0,1|C,0.3416313257,1.1852385674,0.7423658323|H,1.3603209595,1.483 680948,0.9174657839|C,-0.1989166406,0.1914816479,1.5488227695|H,0.2807 114294,-0.0396012245,2.4838802239|H,-1.2646885528,0.0577239284,1.56313 97561|C,-0.2249181947,1.4772721446,-0.4920957445|H,-1.2922023961,1.419 9034468,-0.5998637922|H,0.234751976,2.2262167239,-1.1130462037|C,-0.34 16313257,-1.1852385674,-0.7423658323|H,-1.3603209595,-1.483680948,-0.9 174657839|C,0.2249181947,-1.4772721446,0.4920957445|H,-0.234751976,-2. 2262167239,1.1130462037|H,1.2922023961,-1.4199034468,0.5998637922|C,0. 1989166406,-0.1914816479,-1.5488227695|H,1.2646885528,-0.0577239284,-1 .5631397561|H,-0.2807114294,0.0396012245,-2.4838802239||Version=EM64W- G09RevD.01|State=1-AG|HF=-231.6193224|RMSD=3.339e-009|RMSF=2.645e-005| Dipole=0.,0.,0.|Quadrupole=1.6782511,-2.2560766,0.5778255,1.0501127,0. 6725928,-2.9897419|PG=CI [X(C6H10)]||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:20:46 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.chk" ----------- chair_part1 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3416313257,1.1852385674,0.7423658323 H,0,1.3603209595,1.483680948,0.9174657839 C,0,-0.1989166406,0.1914816479,1.5488227695 H,0,0.2807114294,-0.0396012245,2.4838802239 H,0,-1.2646885528,0.0577239284,1.5631397561 C,0,-0.2249181947,1.4772721446,-0.4920957445 H,0,-1.2922023961,1.4199034468,-0.5998637922 H,0,0.234751976,2.2262167239,-1.1130462037 C,0,-0.3416313257,-1.1852385674,-0.7423658323 H,0,-1.3603209595,-1.483680948,-0.9174657839 C,0,0.2249181947,-1.4772721446,0.4920957445 H,0,-0.234751976,-2.2262167239,1.1130462037 H,0,1.2922023961,-1.4199034468,0.5998637922 C,0,0.1989166406,-0.1914816479,-1.5488227695 H,0,1.2646885528,-0.0577239284,-1.5631397561 H,0,-0.2807114294,0.0396012245,-2.4838802239 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0202 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.5452 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0202 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.5452 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1875 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1924 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.496 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9883 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8699 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8645 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8234 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5824 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.446 calculate D2E/DX2 analytically ! ! A10 A(3,4,13) 69.5339 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.8858 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 119.0039 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 101.8645 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8103 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 96.4221 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 100.5718 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 73.0451 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1924 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.1875 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.496 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 101.8645 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 100.5718 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 96.4221 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.0039 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8858 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8103 calculate D2E/DX2 analytically ! ! A27 A(4,13,11) 73.0451 calculate D2E/DX2 analytically ! ! A28 A(6,14,9) 101.8645 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 96.446 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 100.5824 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 118.8699 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 118.9883 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8234 calculate D2E/DX2 analytically ! ! A34 A(7,16,14) 69.5339 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0957 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4804 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2297 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7611 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8542 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4357 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5043 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0902 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2287 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8313 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7547 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4357 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -88.1159 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,13) 123.8873 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,13) 21.9208 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) -54.9695 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -177.8725 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,13) 66.388 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) -177.8595 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) 59.2375 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) -56.5021 calculate D2E/DX2 analytically ! ! D22 D(5,3,11,9) 66.3787 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,12) -56.5243 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,13) -172.2639 calculate D2E/DX2 analytically ! ! D25 D(3,4,13,11) -46.1761 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,16) -128.6024 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) 83.3233 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,16) -21.2412 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,9) 54.9695 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,15) -66.3787 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,16) 177.8595 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) -66.388 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 172.2639 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 56.5021 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,9) 177.8725 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 56.5243 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -59.2375 calculate D2E/DX2 analytically ! ! D38 D(6,7,16,14) 46.1761 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -91.2287 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 18.0902 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 164.5043 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,3) 68.4357 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 177.7547 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) -35.8313 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,6) 91.2297 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) -164.4804 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) -18.0957 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -68.4357 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 35.8542 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) -177.7611 calculate D2E/DX2 analytically ! ! D51 D(3,11,13,4) 21.2412 calculate D2E/DX2 analytically ! ! D52 D(9,11,13,4) 128.6024 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,4) -83.3233 calculate D2E/DX2 analytically ! ! D54 D(6,14,16,7) -21.9208 calculate D2E/DX2 analytically ! ! D55 D(9,14,16,7) 88.1159 calculate D2E/DX2 analytically ! ! D56 D(15,14,16,7) -123.8873 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341631 1.185239 0.742366 2 1 0 1.360321 1.483681 0.917466 3 6 0 -0.198917 0.191482 1.548823 4 1 0 0.280711 -0.039601 2.483880 5 1 0 -1.264689 0.057724 1.563140 6 6 0 -0.224918 1.477272 -0.492096 7 1 0 -1.292202 1.419903 -0.599864 8 1 0 0.234752 2.226217 -1.113046 9 6 0 -0.341631 -1.185239 -0.742366 10 1 0 -1.360321 -1.483681 -0.917466 11 6 0 0.224918 -1.477272 0.492096 12 1 0 -0.234752 -2.226217 1.113046 13 1 0 1.292202 -1.419903 0.599864 14 6 0 0.198917 -0.191482 -1.548823 15 1 0 1.264689 -0.057724 -1.563140 16 1 0 -0.280711 0.039601 -2.483880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389287 2.121229 0.000000 4 H 2.129980 2.437129 1.075999 0.000000 5 H 2.127257 3.056292 1.074228 1.801526 0.000000 6 C 1.389301 2.121294 2.412319 3.378313 2.705593 7 H 2.127454 3.056507 2.705762 3.756819 2.556340 8 H 2.130167 2.437467 3.378426 4.251344 3.756681 9 C 2.879312 3.574187 2.676802 3.479721 2.777111 10 H 3.574187 4.424263 3.199626 4.043205 2.922067 11 C 2.676793 3.199582 2.020160 2.457075 2.392128 12 H 3.479605 4.043000 2.456919 2.631763 2.545533 13 H 2.776807 2.921697 2.391761 2.545165 3.106280 14 C 2.676802 3.199626 3.146481 4.036391 3.447978 15 H 2.777111 2.922067 3.447978 4.164962 4.023021 16 H 3.479721 4.043205 4.036391 5.000011 4.164962 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076008 1.801412 0.000000 9 C 2.676793 2.776807 3.479605 0.000000 10 H 3.199582 2.921697 4.043000 1.075851 0.000000 11 C 3.146477 3.447848 4.036385 1.389301 2.121294 12 H 4.036385 4.164907 5.000008 2.130167 2.437467 13 H 3.447848 4.022810 4.164907 2.127454 3.056507 14 C 2.020160 2.391761 2.456919 1.389287 2.121229 15 H 2.392128 3.106280 2.545533 2.127257 3.056292 16 H 2.457075 2.545165 2.631763 2.129980 2.437129 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074244 1.801412 0.000000 14 C 2.412319 3.378426 2.705762 0.000000 15 H 2.705593 3.756681 2.556340 1.074228 0.000000 16 H 3.378313 4.251344 3.756819 1.075999 1.801526 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 0.341631 1.185239 0.742366 2 1 0 1.360321 1.483681 0.917466 3 6 0 -0.198917 0.191482 1.548823 4 1 0 0.280711 -0.039601 2.483880 5 1 0 -1.264689 0.057724 1.563140 6 6 0 -0.224918 1.477272 -0.492096 7 1 0 -1.292202 1.419903 -0.599864 8 1 0 0.234752 2.226217 -1.113046 9 6 0 -0.341631 -1.185239 -0.742366 10 1 0 -1.360321 -1.483681 -0.917466 11 6 0 0.224918 -1.477272 0.492096 12 1 0 -0.234752 -2.226217 1.113046 13 1 0 1.292202 -1.419903 0.599864 14 6 0 0.198917 -0.191482 -1.548823 15 1 0 1.264689 -0.057724 -1.563140 16 1 0 -0.280711 0.039601 -2.483880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909179 4.0338774 2.4716920 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7623732446 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part1.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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322382 A.U. after 1 cycles NFock= 1 Conv=0.50D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D+01 2.98D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.38D+00 4.21D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D-01 1.66D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.17D-03 2.72D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.08D-04 2.16D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 8.27D-07 4.58D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.41D-08 3.54D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.22D-10 4.86D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-12 4.81D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.34D-14 5.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.50D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.48D-02 8.32D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.70D-03 1.61D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.67D-05 1.23D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.90D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.34D-09 1.58D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.53D-11 1.21D-06. 22 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.48D-13 8.01D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.79D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10055 -1.03225 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65470 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50795 -0.50754 -0.50294 Alpha occ. eigenvalues -- -0.47901 -0.33718 -0.28104 Alpha virt. eigenvalues -- 0.14407 0.20686 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34116 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41869 0.53021 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57353 0.88000 0.88844 0.89376 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06953 1.07130 Alpha virt. eigenvalues -- 1.07494 1.09166 1.12129 1.14701 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29575 1.31542 1.33173 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45963 1.48842 1.61268 1.62716 1.67699 Alpha virt. eigenvalues -- 1.77729 1.95862 2.00049 2.28253 2.30806 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303733 0.407700 0.438395 -0.044507 -0.049724 0.438448 2 H 0.407700 0.468749 -0.042392 -0.002382 0.002275 -0.042380 3 C 0.438395 -0.042392 5.373320 0.387641 0.397081 -0.112870 4 H -0.044507 -0.002382 0.387641 0.471804 -0.024071 0.003389 5 H -0.049724 0.002275 0.397081 -0.024071 0.474381 0.000553 6 C 0.438448 -0.042380 -0.112870 0.003389 0.000553 5.373222 7 H -0.049695 0.002273 0.000555 -0.000042 0.001854 0.397075 8 H -0.044479 -0.002379 0.003387 -0.000062 -0.000042 0.387630 9 C -0.052629 0.000009 -0.055817 0.001084 -0.006389 -0.055816 10 H 0.000009 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055816 0.000218 0.093326 -0.010556 -0.021017 -0.018455 12 H 0.001085 -0.000016 -0.010557 -0.000292 -0.000564 0.000187 13 H -0.006393 0.000398 -0.021037 -0.000564 0.000960 0.000461 14 C -0.055817 0.000216 -0.018455 0.000187 0.000461 0.093326 15 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021017 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 7 8 9 10 11 12 1 C -0.049695 -0.044479 -0.052629 0.000009 -0.055816 0.001085 2 H 0.002273 -0.002379 0.000009 0.000004 0.000218 -0.000016 3 C 0.000555 0.003387 -0.055817 0.000216 0.093326 -0.010557 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010556 -0.000292 5 H 0.001854 -0.000042 -0.006389 0.000398 -0.021017 -0.000564 6 C 0.397075 0.387630 -0.055816 0.000218 -0.018455 0.000187 7 H 0.474390 -0.024085 -0.006393 0.000398 0.000461 -0.000011 8 H -0.024085 0.471790 0.001085 -0.000016 0.000187 0.000000 9 C -0.006393 0.001085 5.303733 0.407700 0.438448 -0.044479 10 H 0.000398 -0.000016 0.407700 0.468749 -0.042380 -0.002379 11 C 0.000461 0.000187 0.438448 -0.042380 5.373222 0.387630 12 H -0.000011 0.000000 -0.044479 -0.002379 0.387630 0.471790 13 H -0.000005 -0.000011 -0.049695 0.002273 0.397075 -0.024085 14 C -0.021037 -0.010557 0.438395 -0.042392 -0.112870 0.003387 15 H 0.000960 -0.000564 -0.049724 0.002275 0.000553 -0.000042 16 H -0.000564 -0.000292 -0.044507 -0.002382 0.003389 -0.000062 13 14 15 16 1 C -0.006393 -0.055817 -0.006389 0.001084 2 H 0.000398 0.000216 0.000398 -0.000016 3 C -0.021037 -0.018455 0.000461 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000960 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093326 -0.021017 -0.010556 7 H -0.000005 -0.021037 0.000960 -0.000564 8 H -0.000011 -0.010557 -0.000564 -0.000292 9 C -0.049695 0.438395 -0.049724 -0.044507 10 H 0.002273 -0.042392 0.002275 -0.002382 11 C 0.397075 -0.112870 0.000553 0.003389 12 H -0.024085 0.003387 -0.000042 -0.000062 13 H 0.474390 0.000555 0.001854 -0.000042 14 C 0.000555 5.373320 0.397081 0.387641 15 H 0.001854 0.397081 0.474381 -0.024071 16 H -0.000042 0.387641 -0.024071 0.471804 Mulliken charges: 1 1 C -0.225004 2 H 0.207325 3 C -0.433440 4 H 0.218397 5 H 0.223860 6 C -0.433414 7 H 0.223865 8 H 0.218410 9 C -0.225004 10 H 0.207325 11 C -0.433414 12 H 0.218410 13 H 0.223865 14 C -0.433440 15 H 0.223860 16 H 0.218397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017679 3 C 0.008817 6 C 0.008861 9 C -0.017679 11 C 0.008861 14 C 0.008817 APT charges: 1 1 C -0.212520 2 H 0.027471 3 C 0.084275 4 H 0.017987 5 H -0.009726 6 C 0.084208 7 H -0.009709 8 H 0.018014 9 C -0.212520 10 H 0.027471 11 C 0.084208 12 H 0.018014 13 H -0.009709 14 C 0.084275 15 H -0.009726 16 H 0.017987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185049 3 C 0.092536 6 C 0.092512 9 C -0.185049 11 C 0.092512 14 C 0.092536 Electronic spatial extent (au): = 569.8750 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= -36.7078 YY= -41.9996 ZZ= -38.1879 XY= 1.4124 XZ= 0.9047 YZ= -4.0213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2573 YY= -3.0345 ZZ= 0.7772 XY= 1.4124 XZ= 0.9047 YZ= -4.0213 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= -86.5847 YYYY= -369.3747 ZZZZ= -327.2552 XXXY= -2.1876 XXXZ= -2.8963 YYYX= 5.0072 YYYZ= -26.4256 ZZZX= 2.1068 ZZZY= -17.8533 XXYY= -71.5289 XXZZ= -69.6223 YYZZ= -120.6875 XXYZ= -1.7998 YYXZ= 0.2246 ZZXY= 1.5583 N-N= 2.317623732446D+02 E-N=-1.001865491117D+03 KE= 2.312268184617D+02 Symmetry AG KE= 1.142144676961D+02 Symmetry AU KE= 1.170123507656D+02 Exact polarizability: 50.319 5.334 65.753 3.625 -3.330 68.790 Approx polarizability: 46.587 6.804 64.960 4.577 -2.744 67.393 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 --- -817.9657 -4.9616 0.0005 0.0008 0.0009 1.9309 Low frequencies --- 4.0406 209.4991 396.0591 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4825295 6.4763985 4.1049020 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 -- -817.9657 209.4991 396.0591 Red. masses -- 9.8815 2.2188 6.7636 Frc consts -- 3.8953 0.0574 0.6251 IR Inten -- 5.8869 1.5727 0.0000 Raman Activ -- 0.0000 0.0000 16.8439 Depolar (P) -- 0.0000 0.0000 0.3849 Depolar (U) -- 0.0000 0.0000 0.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.11 0.00 0.03 -0.05 0.00 0.17 0.11 2 1 0.00 0.03 -0.05 0.00 0.11 -0.18 -0.02 0.22 0.14 3 6 0.04 -0.40 -0.18 0.16 0.01 0.04 -0.03 0.28 0.18 4 1 -0.04 0.01 -0.02 0.33 0.03 -0.05 0.00 0.20 0.14 5 1 -0.04 0.15 0.15 0.16 0.03 0.25 -0.01 0.14 0.07 6 6 -0.04 0.33 0.29 -0.15 -0.04 0.01 -0.03 0.28 0.18 7 1 0.04 -0.19 -0.07 -0.15 -0.24 0.08 -0.01 0.12 0.10 8 1 0.04 0.01 -0.02 -0.33 0.03 -0.04 -0.01 0.21 0.12 9 6 0.00 0.07 -0.11 0.00 0.03 -0.05 0.00 -0.17 -0.11 10 1 0.00 0.03 -0.05 0.00 0.11 -0.18 0.02 -0.22 -0.14 11 6 -0.04 0.33 0.29 -0.15 -0.04 0.01 0.03 -0.28 -0.18 12 1 0.04 0.01 -0.02 -0.33 0.03 -0.04 0.01 -0.21 -0.12 13 1 0.04 -0.19 -0.07 -0.15 -0.24 0.08 0.01 -0.12 -0.10 14 6 0.04 -0.40 -0.18 0.16 0.01 0.04 0.03 -0.28 -0.18 15 1 -0.04 0.15 0.15 0.16 0.03 0.25 0.01 -0.14 -0.07 16 1 -0.04 0.01 -0.02 0.33 0.03 -0.05 0.00 -0.20 -0.14 4 5 6 AG AU AG Frequencies -- 419.2648 422.0270 497.0285 Red. masses -- 4.3763 1.9982 1.8038 Frc consts -- 0.4533 0.2097 0.2625 IR Inten -- 0.0000 6.3576 0.0000 Raman Activ -- 17.2055 0.0000 3.8780 Depolar (P) -- 0.7500 0.0000 0.5421 Depolar (U) -- 0.8571 0.0000 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.10 0.14 -0.08 -0.05 0.11 0.00 0.00 2 1 0.00 -0.06 0.09 0.23 -0.32 -0.21 0.14 -0.09 -0.06 3 6 -0.03 0.08 0.25 -0.06 0.07 -0.02 -0.06 0.05 -0.07 4 1 0.06 0.06 0.20 -0.16 -0.02 0.01 -0.28 -0.05 0.01 5 1 -0.03 0.10 0.33 -0.09 0.28 -0.11 -0.08 0.17 -0.31 6 6 0.03 -0.26 0.04 -0.06 0.01 0.07 -0.06 -0.04 0.08 7 1 0.03 -0.34 0.06 -0.08 0.03 0.30 -0.07 -0.21 0.29 8 1 -0.05 -0.21 0.04 -0.16 0.00 -0.02 -0.28 -0.02 -0.05 9 6 0.00 0.07 -0.10 0.14 -0.08 -0.05 -0.11 0.00 0.00 10 1 0.00 0.06 -0.09 0.23 -0.32 -0.21 -0.14 0.09 0.06 11 6 -0.03 0.26 -0.04 -0.06 0.01 0.07 0.06 0.04 -0.08 12 1 0.05 0.21 -0.04 -0.16 0.00 -0.02 0.28 0.02 0.05 13 1 -0.03 0.34 -0.06 -0.08 0.03 0.30 0.07 0.21 -0.29 14 6 0.03 -0.08 -0.25 -0.06 0.07 -0.02 0.06 -0.05 0.07 15 1 0.03 -0.10 -0.33 -0.09 0.28 -0.11 0.08 -0.17 0.31 16 1 -0.06 -0.06 -0.20 -0.16 -0.02 0.01 0.28 0.05 -0.01 7 8 9 AU AG AU Frequencies -- 528.1599 574.8771 876.1983 Red. masses -- 1.5773 2.6384 1.6035 Frc consts -- 0.2592 0.5137 0.7253 IR Inten -- 1.2901 0.0000 172.0378 Raman Activ -- 0.0000 36.2438 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.05 0.03 0.18 0.11 -0.01 0.13 0.08 2 1 0.05 -0.31 -0.19 -0.10 0.50 0.31 0.16 -0.28 -0.18 3 6 0.00 0.00 0.08 0.08 -0.03 -0.08 -0.01 -0.02 -0.04 4 1 0.24 0.01 -0.03 -0.02 -0.05 -0.02 0.10 -0.32 -0.17 5 1 0.01 0.01 0.33 0.08 -0.04 -0.15 -0.02 0.10 0.10 6 6 0.00 0.08 -0.03 0.08 -0.08 0.00 -0.01 -0.05 0.00 7 1 0.00 0.31 -0.13 0.09 -0.16 0.03 -0.03 0.14 0.05 8 1 0.24 -0.02 0.02 -0.02 -0.05 -0.04 0.10 -0.29 -0.22 9 6 -0.05 -0.08 -0.05 -0.03 -0.18 -0.11 -0.01 0.13 0.08 10 1 0.05 -0.31 -0.19 0.10 -0.50 -0.31 0.16 -0.28 -0.18 11 6 0.00 0.08 -0.03 -0.08 0.08 0.00 -0.01 -0.05 0.00 12 1 0.24 -0.02 0.02 0.02 0.05 0.04 0.10 -0.29 -0.22 13 1 0.00 0.31 -0.13 -0.09 0.16 -0.03 -0.03 0.14 0.05 14 6 0.00 0.00 0.08 -0.08 0.03 0.08 -0.01 -0.02 -0.04 15 1 0.01 0.01 0.33 -0.08 0.04 0.15 -0.02 0.10 0.10 16 1 0.24 0.01 -0.03 0.02 0.05 0.02 0.10 -0.32 -0.17 10 11 12 AG AU AG Frequencies -- 876.6548 905.3863 909.7060 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6299 0.5707 0.5582 IR Inten -- 0.0000 30.2193 0.0000 Raman Activ -- 9.7570 0.0000 0.7407 Depolar (P) -- 0.7217 0.0000 0.7500 Depolar (U) -- 0.8384 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.06 0.00 0.03 -0.05 0.00 -0.01 0.01 2 1 -0.14 0.36 0.23 0.00 0.06 -0.09 0.00 0.03 -0.05 3 6 0.02 -0.01 0.03 -0.01 0.00 0.04 0.05 0.00 0.03 4 1 -0.14 0.25 0.18 -0.15 0.37 0.21 -0.24 0.13 0.21 5 1 0.03 -0.09 -0.12 -0.04 0.17 0.07 0.06 -0.14 -0.32 6 6 0.02 0.02 -0.03 0.01 -0.04 0.02 -0.04 -0.03 0.01 7 1 0.03 -0.15 -0.03 0.04 -0.14 -0.12 -0.06 0.35 -0.01 8 1 -0.14 0.27 0.15 0.15 -0.35 -0.25 0.25 -0.24 -0.03 9 6 -0.04 0.09 0.06 0.00 0.03 -0.05 0.00 0.01 -0.01 10 1 0.14 -0.36 -0.23 0.00 0.06 -0.09 0.00 -0.03 0.05 11 6 -0.02 -0.02 0.03 0.01 -0.04 0.02 0.04 0.03 -0.01 12 1 0.14 -0.27 -0.15 0.15 -0.35 -0.25 -0.25 0.24 0.03 13 1 -0.03 0.15 0.03 0.04 -0.14 -0.12 0.06 -0.35 0.01 14 6 -0.02 0.01 -0.03 -0.01 0.00 0.04 -0.05 0.00 -0.03 15 1 -0.03 0.09 0.12 -0.04 0.17 0.07 -0.06 0.14 0.32 16 1 0.14 -0.25 -0.18 -0.15 0.37 0.21 0.24 -0.13 -0.21 13 14 15 AU AG AU Frequencies -- 1019.1926 1087.1467 1097.1392 Red. masses -- 1.2974 1.9476 1.2732 Frc consts -- 0.7940 1.3562 0.9030 IR Inten -- 3.4747 0.0000 38.3792 Raman Activ -- 0.0000 36.5450 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2273 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.08 0.05 0.03 -0.04 -0.02 2 1 0.00 -0.11 0.17 0.17 -0.28 -0.18 -0.14 0.36 0.23 3 6 -0.08 0.01 -0.01 0.02 -0.09 0.09 -0.02 0.03 -0.06 4 1 0.22 0.06 -0.14 -0.27 0.01 0.27 0.20 -0.03 -0.19 5 1 -0.08 0.05 0.38 -0.01 0.07 -0.06 -0.04 0.17 0.20 6 6 0.08 0.00 -0.01 0.02 0.04 -0.12 -0.02 -0.04 0.05 7 1 0.09 -0.36 0.12 -0.01 -0.03 0.09 -0.04 0.25 0.06 8 1 -0.23 0.10 -0.11 -0.28 0.25 -0.10 0.20 -0.18 0.05 9 6 0.00 0.01 -0.01 -0.01 -0.08 -0.05 0.03 -0.04 -0.02 10 1 0.00 -0.11 0.17 -0.17 0.28 0.18 -0.14 0.36 0.23 11 6 0.08 0.00 -0.01 -0.02 -0.04 0.12 -0.02 -0.04 0.05 12 1 -0.23 0.10 -0.11 0.28 -0.25 0.10 0.20 -0.18 0.05 13 1 0.09 -0.36 0.12 0.01 0.03 -0.09 -0.04 0.25 0.06 14 6 -0.08 0.01 -0.01 -0.02 0.09 -0.09 -0.02 0.03 -0.06 15 1 -0.08 0.05 0.38 0.01 -0.07 0.06 -0.04 0.17 0.20 16 1 0.22 0.06 -0.14 0.27 -0.01 -0.27 0.20 -0.03 -0.19 16 17 18 AG AU AU Frequencies -- 1107.5337 1135.3721 1137.4532 Red. masses -- 1.0523 1.7032 1.0262 Frc consts -- 0.7605 1.2936 0.7822 IR Inten -- 0.0000 4.2925 2.7771 Raman Activ -- 3.5615 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.02 -0.01 0.00 0.00 0.00 2 1 0.00 0.14 -0.22 -0.04 0.27 0.17 0.00 0.09 -0.14 3 6 0.03 0.00 0.01 -0.02 -0.04 0.10 -0.01 0.01 0.02 4 1 -0.11 -0.30 0.00 -0.11 -0.40 0.06 -0.06 -0.26 -0.02 5 1 -0.02 0.33 -0.09 -0.04 0.05 0.01 -0.06 0.40 0.04 6 6 -0.03 -0.01 0.00 -0.02 0.07 -0.08 0.01 -0.02 0.00 7 1 0.01 -0.06 -0.33 -0.04 0.03 0.04 0.06 -0.21 -0.34 8 1 0.11 0.13 0.27 -0.11 -0.12 -0.39 0.07 0.13 0.23 9 6 0.00 0.00 0.00 0.07 -0.02 -0.01 0.00 0.00 0.00 10 1 0.00 -0.14 0.22 -0.04 0.27 0.17 0.00 0.09 -0.14 11 6 0.03 0.01 0.00 -0.02 0.07 -0.08 0.01 -0.02 0.00 12 1 -0.11 -0.13 -0.27 -0.11 -0.12 -0.39 0.07 0.13 0.23 13 1 -0.01 0.06 0.33 -0.04 0.03 0.04 0.06 -0.21 -0.34 14 6 -0.03 0.00 -0.01 -0.02 -0.04 0.10 -0.01 0.01 0.02 15 1 0.02 -0.33 0.09 -0.04 0.05 0.01 -0.06 0.40 0.04 16 1 0.11 0.30 0.00 -0.11 -0.40 0.06 -0.06 -0.26 -0.02 19 20 21 AG AG AG Frequencies -- 1165.0457 1222.0290 1247.5219 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0054 1.0303 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9959 12.6697 7.7133 Depolar (P) -- 0.6656 0.0868 0.7500 Depolar (U) -- 0.7992 0.1597 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.04 0.00 0.00 0.00 0.01 -0.02 2 1 0.03 -0.17 -0.11 0.06 -0.24 -0.15 0.00 -0.01 0.01 3 6 0.02 0.00 -0.06 0.04 0.04 -0.01 -0.02 0.06 0.02 4 1 0.02 0.44 0.05 0.01 0.04 0.00 0.08 -0.33 -0.13 5 1 0.00 0.14 0.08 0.10 -0.36 -0.26 0.03 -0.31 -0.14 6 6 0.02 -0.06 0.03 0.04 0.01 0.04 0.02 -0.05 -0.05 7 1 0.00 0.13 0.09 0.10 -0.38 -0.21 -0.03 0.26 0.22 8 1 0.02 0.23 0.38 0.01 0.02 0.04 -0.07 0.26 0.24 9 6 0.04 -0.02 -0.02 0.04 0.00 0.00 0.00 -0.01 0.02 10 1 -0.03 0.17 0.11 -0.06 0.24 0.15 0.00 0.01 -0.01 11 6 -0.02 0.06 -0.03 -0.04 -0.01 -0.04 -0.02 0.05 0.05 12 1 -0.02 -0.23 -0.38 -0.01 -0.02 -0.04 0.07 -0.26 -0.24 13 1 0.00 -0.13 -0.09 -0.10 0.38 0.21 0.03 -0.26 -0.22 14 6 -0.02 0.00 0.06 -0.04 -0.04 0.01 0.02 -0.06 -0.02 15 1 0.00 -0.14 -0.08 -0.10 0.36 0.26 -0.03 0.31 0.14 16 1 -0.02 -0.44 -0.05 -0.01 -0.04 0.00 -0.08 0.33 0.13 22 23 24 AU AU AG Frequencies -- 1267.2926 1367.8361 1391.5012 Red. masses -- 1.3421 1.4593 1.8712 Frc consts -- 1.2699 1.6086 2.1347 IR Inten -- 6.2063 2.9424 0.0000 Raman Activ -- 0.0000 0.0000 23.9012 Depolar (P) -- 0.0000 0.0000 0.2112 Depolar (U) -- 0.0000 0.0000 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.00 -0.05 0.08 -0.15 -0.05 -0.03 2 1 0.00 0.02 0.01 0.01 -0.28 0.44 -0.17 -0.01 -0.01 3 6 0.02 -0.08 0.00 0.05 0.01 -0.05 0.08 0.02 0.00 4 1 -0.12 0.19 0.15 0.02 0.17 0.00 -0.06 -0.15 0.02 5 1 -0.05 0.38 0.15 0.03 0.27 -0.06 0.03 0.37 -0.23 6 6 0.02 -0.04 -0.07 -0.06 0.04 -0.03 0.08 0.02 0.02 7 1 -0.05 0.30 0.28 -0.03 -0.06 -0.27 0.04 -0.05 0.43 8 1 -0.12 0.22 0.10 -0.03 -0.07 -0.15 -0.07 -0.05 -0.15 9 6 -0.01 0.02 0.02 0.00 -0.05 0.08 0.15 0.05 0.03 10 1 0.00 0.02 0.01 0.01 -0.28 0.44 0.17 0.01 0.01 11 6 0.02 -0.04 -0.07 -0.06 0.04 -0.03 -0.08 -0.02 -0.02 12 1 -0.12 0.22 0.10 -0.03 -0.07 -0.15 0.07 0.05 0.15 13 1 -0.05 0.30 0.28 -0.03 -0.06 -0.27 -0.04 0.05 -0.43 14 6 0.02 -0.08 0.00 0.05 0.01 -0.05 -0.08 -0.02 0.00 15 1 -0.05 0.38 0.15 0.03 0.27 -0.06 -0.03 -0.37 0.23 16 1 -0.12 0.19 0.15 0.02 0.17 0.00 0.06 0.15 -0.02 25 26 27 AG AU AU Frequencies -- 1411.8583 1414.3928 1575.2397 Red. masses -- 1.3656 1.9613 1.4008 Frc consts -- 1.6038 2.3118 2.0479 IR Inten -- 0.0000 1.1703 4.9047 Raman Activ -- 26.0969 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.15 0.06 0.03 0.00 -0.07 0.10 2 1 0.01 -0.33 0.52 0.17 0.02 0.01 -0.01 0.27 -0.42 3 6 0.05 0.05 -0.02 -0.08 -0.05 0.00 -0.03 -0.01 -0.02 4 1 0.05 -0.02 -0.05 0.02 0.23 0.04 0.21 0.20 -0.10 5 1 0.04 0.17 -0.13 -0.05 -0.30 0.26 -0.03 0.08 -0.12 6 6 -0.05 0.00 -0.05 -0.08 -0.02 -0.04 0.03 0.03 0.00 7 1 -0.05 0.04 -0.20 -0.06 0.10 -0.38 0.03 0.07 -0.12 8 1 -0.06 0.06 0.00 0.02 0.13 0.19 -0.22 0.01 -0.22 9 6 0.00 0.04 -0.06 0.15 0.06 0.03 0.00 -0.07 0.10 10 1 -0.01 0.33 -0.52 0.17 0.02 0.01 -0.01 0.27 -0.42 11 6 0.05 0.00 0.05 -0.08 -0.02 -0.04 0.03 0.03 0.00 12 1 0.06 -0.06 0.00 0.02 0.13 0.19 -0.22 0.01 -0.22 13 1 0.05 -0.04 0.20 -0.06 0.10 -0.38 0.03 0.07 -0.12 14 6 -0.05 -0.05 0.02 -0.08 -0.05 0.00 -0.03 -0.01 -0.02 15 1 -0.04 -0.17 0.13 -0.05 -0.30 0.26 -0.03 0.08 -0.12 16 1 -0.05 0.02 0.05 0.02 0.23 0.04 0.21 0.20 -0.10 28 29 30 AG AU AU Frequencies -- 1605.9848 1677.6907 1679.4551 Red. masses -- 1.2441 1.4319 1.2232 Frc consts -- 1.8906 2.3745 2.0327 IR Inten -- 0.0000 0.2040 11.5200 Raman Activ -- 18.2862 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.08 0.00 -0.05 0.07 -0.02 -0.02 -0.01 2 1 0.00 0.16 -0.25 0.00 0.11 -0.18 -0.03 -0.01 0.00 3 6 -0.02 0.00 0.00 0.02 0.03 -0.07 0.03 0.04 -0.04 4 1 0.29 0.15 -0.13 -0.29 -0.03 0.09 -0.32 -0.13 0.10 5 1 -0.02 0.07 -0.26 0.04 -0.09 0.35 0.05 -0.11 0.31 6 6 0.02 -0.01 0.00 -0.03 0.05 -0.05 0.03 -0.02 0.05 7 1 0.02 0.21 -0.17 -0.03 -0.27 0.23 0.05 0.24 -0.24 8 1 -0.30 0.05 -0.19 0.28 -0.06 0.05 -0.33 0.03 -0.16 9 6 0.00 0.05 -0.08 0.00 -0.05 0.07 -0.02 -0.02 -0.01 10 1 0.00 -0.16 0.25 0.00 0.11 -0.18 -0.03 -0.01 0.00 11 6 -0.02 0.01 0.00 -0.03 0.05 -0.05 0.03 -0.02 0.05 12 1 0.30 -0.05 0.19 0.28 -0.06 0.05 -0.33 0.03 -0.16 13 1 -0.02 -0.21 0.17 -0.03 -0.27 0.23 0.05 0.24 -0.24 14 6 0.02 0.00 0.00 0.02 0.03 -0.07 0.03 0.04 -0.04 15 1 0.02 -0.07 0.26 0.04 -0.09 0.35 0.05 -0.11 0.31 16 1 -0.29 -0.15 0.13 -0.29 -0.03 0.09 -0.32 -0.13 0.10 31 32 33 AG AG AU Frequencies -- 1680.7015 1731.9225 3299.1295 Red. masses -- 1.2185 2.5160 1.0604 Frc consts -- 2.0279 4.4465 6.8004 IR Inten -- 0.0000 0.0000 18.9655 Raman Activ -- 18.7744 3.3076 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.11 0.17 -0.02 -0.01 0.00 2 1 0.03 0.01 0.01 0.00 0.18 -0.29 0.26 0.08 0.05 3 6 -0.03 -0.04 0.04 0.03 0.08 -0.09 -0.01 -0.01 0.03 4 1 0.33 0.12 -0.11 -0.22 -0.03 0.01 -0.17 0.08 -0.32 5 1 -0.05 0.11 -0.31 0.07 -0.14 0.29 0.26 0.03 0.01 6 6 -0.04 0.02 -0.05 -0.03 0.04 -0.11 -0.01 0.02 -0.02 7 1 -0.05 -0.23 0.24 -0.06 -0.20 0.25 0.26 0.02 0.02 8 1 0.33 -0.04 0.15 0.22 0.00 0.02 -0.17 -0.26 0.22 9 6 -0.02 -0.02 -0.01 0.00 0.11 -0.17 -0.02 -0.01 0.00 10 1 -0.03 -0.01 -0.01 0.00 -0.18 0.29 0.26 0.08 0.05 11 6 0.04 -0.02 0.05 0.03 -0.04 0.11 -0.01 0.02 -0.02 12 1 -0.33 0.04 -0.15 -0.22 0.00 -0.02 -0.17 -0.26 0.22 13 1 0.05 0.23 -0.24 0.06 0.20 -0.25 0.26 0.02 0.02 14 6 0.03 0.04 -0.04 -0.03 -0.08 0.09 -0.01 -0.01 0.03 15 1 0.05 -0.11 0.31 -0.07 0.14 -0.29 0.26 0.03 0.01 16 1 -0.33 -0.12 0.11 0.22 0.03 -0.01 -0.17 0.08 -0.32 34 35 36 AG AG AU Frequencies -- 3299.6248 3303.9410 3306.0019 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8392 6.8072 IR Inten -- 0.0000 0.0000 42.2404 Raman Activ -- 48.8328 149.2591 0.0000 Depolar (P) -- 0.7499 0.2686 0.0000 Depolar (U) -- 0.8571 0.4235 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.36 -0.11 -0.06 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 4 1 0.18 -0.08 0.32 0.16 -0.08 0.30 -0.17 0.08 -0.32 5 1 -0.32 -0.04 -0.01 -0.23 -0.03 -0.01 0.34 0.04 0.01 6 6 -0.01 0.02 -0.02 0.01 -0.02 0.02 0.02 -0.02 0.02 7 1 0.32 0.03 0.03 -0.23 -0.02 -0.02 -0.34 -0.03 -0.03 8 1 -0.17 -0.26 0.22 0.15 0.24 -0.20 0.16 0.25 -0.21 9 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.36 0.11 0.06 0.00 0.00 0.00 11 6 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.02 -0.02 0.02 12 1 0.17 0.26 -0.22 -0.15 -0.24 0.20 0.16 0.25 -0.21 13 1 -0.32 -0.03 -0.03 0.23 0.02 0.02 -0.34 -0.03 -0.03 14 6 -0.01 -0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.03 15 1 0.32 0.04 0.01 0.23 0.03 0.01 0.34 0.04 0.01 16 1 -0.18 0.08 -0.32 -0.16 0.08 -0.30 -0.17 0.08 -0.32 37 38 39 AU AG AU Frequencies -- 3316.8823 3319.4627 3372.4464 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4690 IR Inten -- 26.5928 0.0000 6.2197 Raman Activ -- 0.0000 320.0635 0.0000 Depolar (P) -- 0.0000 0.1414 0.0000 Depolar (U) -- 0.0000 0.2477 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.05 0.02 0.01 0.00 0.00 0.00 2 1 0.59 0.18 0.10 -0.53 -0.16 -0.09 0.00 0.00 0.00 3 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.04 0.00 0.02 4 1 0.04 -0.02 0.07 -0.07 0.03 -0.12 -0.15 0.08 -0.29 5 1 -0.22 -0.03 0.00 0.26 0.04 0.00 -0.36 -0.05 0.00 6 6 0.02 0.00 0.01 -0.02 0.01 -0.01 -0.04 -0.02 0.01 7 1 -0.21 -0.02 -0.02 0.26 0.02 0.03 0.37 0.02 0.04 8 1 0.04 0.06 -0.05 -0.06 -0.10 0.08 0.14 0.24 -0.20 9 6 -0.05 -0.02 -0.01 -0.05 -0.02 -0.01 0.00 0.00 0.00 10 1 0.59 0.18 0.10 0.53 0.16 0.09 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 -0.01 0.01 -0.04 -0.02 0.01 12 1 0.04 0.06 -0.05 0.06 0.10 -0.08 0.14 0.24 -0.20 13 1 -0.21 -0.02 -0.02 -0.26 -0.02 -0.03 0.37 0.02 0.04 14 6 0.02 0.01 -0.01 0.02 0.01 -0.01 0.04 0.00 0.02 15 1 -0.22 -0.03 0.00 -0.26 -0.04 0.00 -0.36 -0.05 0.00 16 1 0.04 -0.02 0.07 0.07 -0.03 0.12 -0.15 0.08 -0.29 40 41 42 AG AG AU Frequencies -- 3378.0584 3378.4706 3382.9710 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4932 7.4890 7.4992 IR Inten -- 0.0000 0.0000 43.3218 Raman Activ -- 123.1858 94.5983 0.0000 Depolar (P) -- 0.6479 0.7434 0.0000 Depolar (U) -- 0.7863 0.8528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.16 0.05 0.03 0.03 0.01 0.00 -0.16 -0.05 -0.03 3 6 -0.03 0.00 -0.02 -0.05 0.00 -0.03 0.04 0.00 0.02 4 1 0.11 -0.06 0.22 0.17 -0.09 0.34 -0.14 0.07 -0.27 5 1 0.26 0.04 0.00 0.44 0.06 -0.01 -0.37 -0.05 0.01 6 6 -0.05 -0.02 0.02 0.03 0.02 -0.01 0.04 0.02 -0.01 7 1 0.42 0.03 0.05 -0.29 -0.02 -0.03 -0.36 -0.02 -0.04 8 1 0.16 0.27 -0.23 -0.10 -0.17 0.14 -0.13 -0.21 0.18 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.16 -0.05 -0.03 -0.03 -0.01 0.00 -0.16 -0.05 -0.03 11 6 0.05 0.02 -0.02 -0.03 -0.02 0.01 0.04 0.02 -0.01 12 1 -0.16 -0.27 0.23 0.10 0.17 -0.14 -0.13 -0.21 0.18 13 1 -0.42 -0.03 -0.05 0.29 0.02 0.03 -0.36 -0.02 -0.04 14 6 0.03 0.00 0.02 0.05 0.00 0.03 0.04 0.00 0.02 15 1 -0.26 -0.04 0.00 -0.44 -0.06 0.01 -0.37 -0.05 0.01 16 1 -0.11 0.06 -0.22 -0.17 0.09 -0.34 -0.14 0.07 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11119 447.39615 730.16427 X 0.03180 0.01079 0.99944 Y 0.84577 -0.53312 -0.02116 Z 0.53259 0.84597 -0.02608 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19360 0.11862 Rotational constants (GHZ): 4.59092 4.03388 2.47169 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.1 (Joules/Mol) 95.77296 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 569.84 603.23 607.20 715.11 (Kelvin) 759.90 827.12 1260.65 1261.31 1302.65 1308.86 1466.39 1564.16 1578.54 1593.49 1633.55 1636.54 1676.24 1758.22 1794.90 1823.35 1968.01 2002.06 2031.35 2034.99 2266.42 2310.65 2413.82 2416.36 2418.15 2491.85 4746.71 4747.42 4753.63 4756.59 4772.25 4775.96 4852.19 4860.27 4860.86 4867.33 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812375D-57 -57.090244 -131.455144 Total V=0 0.129342D+14 13.111738 30.190892 Vib (Bot) 0.216670D-69 -69.664201 -160.407752 Vib (Bot) 1 0.948243D+00 -0.023080 -0.053144 Vib (Bot) 2 0.451319D+00 -0.345516 -0.795581 Vib (Bot) 3 0.419038D+00 -0.377746 -0.869793 Vib (Bot) 4 0.415417D+00 -0.381516 -0.878473 Vib (Bot) 5 0.331543D+00 -0.479461 -1.103999 Vib (Bot) 6 0.303323D+00 -0.518095 -1.192958 Vib (Bot) 7 0.266428D+00 -0.574420 -1.322652 Vib (V=0) 0.344969D+01 0.537780 1.238285 Vib (V=0) 1 0.157199D+01 0.196450 0.452343 Vib (V=0) 2 0.117356D+01 0.069507 0.160046 Vib (V=0) 3 0.115237D+01 0.061594 0.141825 Vib (V=0) 4 0.115005D+01 0.060718 0.139809 Vib (V=0) 5 0.109993D+01 0.041367 0.095250 Vib (V=0) 6 0.108481D+01 0.035354 0.081406 Vib (V=0) 7 0.106655D+01 0.027983 0.064433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128280D+06 5.108161 11.761974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008812 -0.000058786 -0.000066936 2 1 -0.000003455 0.000010245 -0.000005497 3 6 -0.000007913 0.000052616 0.000036709 4 1 -0.000019183 -0.000027745 0.000004032 5 1 -0.000007686 -0.000014553 0.000003160 6 6 -0.000002750 0.000027430 -0.000029516 7 1 -0.000000599 0.000009672 0.000035309 8 1 -0.000001652 -0.000002966 0.000006061 9 6 0.000008812 0.000058786 0.000066936 10 1 0.000003455 -0.000010245 0.000005497 11 6 0.000002750 -0.000027430 0.000029516 12 1 0.000001652 0.000002966 -0.000006061 13 1 0.000000599 -0.000009672 -0.000035309 14 6 0.000007913 -0.000052616 -0.000036709 15 1 0.000007686 0.000014553 -0.000003160 16 1 0.000019183 0.000027745 -0.000004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066936 RMS 0.000026453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024889 RMS 0.000011585 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 --- -0.05951 0.00448 0.00854 0.01271 0.01484 Eigenvalues --- 0.01548 0.01580 0.01850 0.02743 0.03334 Eigenvalues --- 0.03670 0.03745 0.04069 0.04722 0.04970 Eigenvalues --- 0.05271 0.05483 0.05896 0.05940 0.06596 Eigenvalues --- 0.06795 0.07693 0.08089 0.09386 0.13821 Eigenvalues --- 0.14511 0.14530 0.15829 0.33234 0.34775 Eigenvalues --- 0.35014 0.36124 0.36178 0.38754 0.38928 Eigenvalues --- 0.39300 0.39336 0.39603 0.39622 0.45043 Eigenvalues --- 0.51362 0.54316 Eigenvectors required to have negative eigenvalues: R10 R6 D26 D52 R3 1 -0.47742 0.47742 -0.16026 -0.16026 0.13890 R13 R2 R14 R7 R11 1 -0.13890 -0.13848 0.13848 0.13320 -0.13320 Angle between quadratic step and forces= 56.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016872 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 5.85D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62537 0.00002 0.00000 -0.00003 -0.00003 2.62534 R3 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R4 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R5 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R6 3.81755 -0.00001 0.00000 0.00051 0.00051 3.81806 R7 4.80967 0.00001 0.00000 0.00094 0.00094 4.81060 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R10 3.81755 -0.00001 0.00000 0.00051 0.00051 3.81806 R11 4.80967 0.00001 0.00000 0.00094 0.00094 4.81060 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R14 2.62537 0.00002 0.00000 -0.00003 -0.00003 2.62534 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R17 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A2 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A3 2.10305 0.00002 0.00000 0.00009 0.00009 2.10314 A4 2.07674 0.00002 0.00000 0.00034 0.00034 2.07707 A5 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A6 1.77787 -0.00001 0.00000 -0.00025 -0.00025 1.77762 A7 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A8 1.75549 -0.00001 0.00000 -0.00021 -0.00021 1.75528 A9 1.68330 0.00001 0.00000 -0.00014 -0.00014 1.68316 A10 1.21360 0.00001 0.00000 0.00004 0.00004 1.21363 A11 2.07495 -0.00002 0.00000 -0.00021 -0.00020 2.07474 A12 2.07701 0.00001 0.00000 0.00007 0.00007 2.07707 A13 1.77787 -0.00001 0.00000 -0.00025 -0.00025 1.77762 A14 1.98636 0.00000 0.00000 0.00015 0.00015 1.98651 A15 1.68288 0.00002 0.00000 0.00028 0.00028 1.68316 A16 1.75531 0.00000 0.00000 -0.00002 -0.00002 1.75528 A17 1.27488 -0.00002 0.00000 -0.00037 -0.00037 1.27451 A18 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A19 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A20 2.10305 0.00002 0.00000 0.00009 0.00009 2.10314 A21 1.77787 -0.00001 0.00000 -0.00025 -0.00025 1.77762 A22 1.75531 0.00000 0.00000 -0.00002 -0.00002 1.75528 A23 1.68288 0.00002 0.00000 0.00028 0.00028 1.68316 A24 2.07701 0.00001 0.00000 0.00007 0.00007 2.07707 A25 2.07495 -0.00002 0.00000 -0.00021 -0.00020 2.07474 A26 1.98636 0.00000 0.00000 0.00015 0.00015 1.98651 A27 1.27488 -0.00002 0.00000 -0.00037 -0.00037 1.27451 A28 1.77787 -0.00001 0.00000 -0.00025 -0.00025 1.77762 A29 1.68330 0.00001 0.00000 -0.00014 -0.00014 1.68316 A30 1.75549 -0.00001 0.00000 -0.00021 -0.00021 1.75528 A31 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A32 2.07674 0.00002 0.00000 0.00034 0.00034 2.07707 A33 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A34 1.21360 0.00001 0.00000 0.00004 0.00004 1.21363 D1 0.31583 -0.00001 0.00000 -0.00026 -0.00026 0.31556 D2 2.87072 0.00001 0.00000 0.00031 0.00031 2.87103 D3 -1.59226 0.00001 0.00000 0.00001 0.00001 -1.59224 D4 3.10252 0.00000 0.00000 0.00017 0.00017 3.10268 D5 -0.62577 0.00002 0.00000 0.00074 0.00074 -0.62503 D6 1.19443 0.00002 0.00000 0.00045 0.00045 1.19487 D7 -2.87114 0.00001 0.00000 0.00011 0.00011 -2.87103 D8 -0.31573 0.00001 0.00000 0.00017 0.00017 -0.31556 D9 1.59224 0.00000 0.00000 0.00000 0.00000 1.59224 D10 0.62537 -0.00001 0.00000 -0.00034 -0.00034 0.62503 D11 -3.10240 -0.00001 0.00000 -0.00028 -0.00028 -3.10268 D12 -1.19443 -0.00002 0.00000 -0.00045 -0.00045 -1.19487 D13 -1.53791 0.00002 0.00000 0.00034 0.00034 -1.53758 D14 2.16224 0.00000 0.00000 -0.00025 -0.00025 2.16199 D15 0.38259 0.00000 0.00000 0.00003 0.00003 0.38262 D16 -0.95940 0.00002 0.00000 -0.00010 -0.00010 -0.95950 D17 -3.10446 0.00001 0.00000 -0.00007 -0.00007 -3.10453 D18 1.15869 0.00000 0.00000 -0.00030 -0.00030 1.15839 D19 -3.10423 0.00000 0.00000 -0.00030 -0.00030 -3.10453 D20 1.03389 0.00000 0.00000 -0.00027 -0.00027 1.03362 D21 -0.98615 -0.00001 0.00000 -0.00049 -0.00049 -0.98664 D22 1.15853 0.00001 0.00000 -0.00013 -0.00013 1.15839 D23 -0.98654 0.00001 0.00000 -0.00011 -0.00011 -0.98664 D24 -3.00657 0.00000 0.00000 -0.00033 -0.00033 -3.00690 D25 -0.80592 -0.00001 0.00000 -0.00039 -0.00039 -0.80631 D26 -2.24454 0.00000 0.00000 0.00007 0.00007 -2.24446 D27 1.45427 0.00000 0.00000 0.00003 0.00003 1.45430 D28 -0.37073 -0.00001 0.00000 -0.00011 -0.00011 -0.37084 D29 0.95940 -0.00002 0.00000 0.00010 0.00010 0.95950 D30 -1.15853 -0.00001 0.00000 0.00013 0.00013 -1.15839 D31 3.10423 0.00000 0.00000 0.00030 0.00030 3.10453 D32 -1.15869 0.00000 0.00000 0.00030 0.00030 -1.15839 D33 3.00657 0.00000 0.00000 0.00033 0.00033 3.00690 D34 0.98615 0.00001 0.00000 0.00049 0.00049 0.98664 D35 3.10446 -0.00001 0.00000 0.00007 0.00007 3.10453 D36 0.98654 -0.00001 0.00000 0.00011 0.00011 0.98664 D37 -1.03389 0.00000 0.00000 0.00027 0.00027 -1.03362 D38 0.80592 0.00001 0.00000 0.00039 0.00039 0.80631 D39 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D40 0.31573 -0.00001 0.00000 -0.00017 -0.00017 0.31556 D41 2.87114 -0.00001 0.00000 -0.00011 -0.00011 2.87103 D42 1.19443 0.00002 0.00000 0.00045 0.00045 1.19487 D43 3.10240 0.00001 0.00000 0.00028 0.00028 3.10268 D44 -0.62537 0.00001 0.00000 0.00034 0.00034 -0.62503 D45 1.59226 -0.00001 0.00000 -0.00001 -0.00001 1.59224 D46 -2.87072 -0.00001 0.00000 -0.00031 -0.00031 -2.87103 D47 -0.31583 0.00001 0.00000 0.00026 0.00026 -0.31556 D48 -1.19443 -0.00002 0.00000 -0.00045 -0.00045 -1.19487 D49 0.62577 -0.00002 0.00000 -0.00074 -0.00074 0.62503 D50 -3.10252 0.00000 0.00000 -0.00017 -0.00017 -3.10268 D51 0.37073 0.00001 0.00000 0.00011 0.00011 0.37084 D52 2.24454 0.00000 0.00000 -0.00007 -0.00007 2.24446 D53 -1.45427 0.00000 0.00000 -0.00003 -0.00003 -1.45430 D54 -0.38259 0.00000 0.00000 -0.00003 -0.00003 -0.38262 D55 1.53791 -0.00002 0.00000 -0.00034 -0.00034 1.53758 D56 -2.16224 0.00000 0.00000 0.00025 0.00025 -2.16199 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-9.524500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0202 -DE/DX = 0.0 ! ! R7 R(4,13) 2.5452 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0202 -DE/DX = 0.0 ! ! R11 R(7,16) 2.5452 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1875 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.496 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9883 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8699 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8645 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8234 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5824 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.446 -DE/DX = 0.0 ! ! A10 A(3,4,13) 69.5339 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8858 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.0039 -DE/DX = 0.0 ! ! A13 A(1,6,14) 101.8645 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8103 -DE/DX = 0.0 ! ! A15 A(7,6,14) 96.4221 -DE/DX = 0.0 ! ! A16 A(8,6,14) 100.5718 -DE/DX = 0.0 ! ! A17 A(6,7,16) 73.0451 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1924 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1875 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.496 -DE/DX = 0.0 ! ! A21 A(3,11,9) 101.8645 -DE/DX = 0.0 ! ! A22 A(3,11,12) 100.5718 -DE/DX = 0.0 ! ! A23 A(3,11,13) 96.4221 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0039 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8858 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8103 -DE/DX = 0.0 ! ! A27 A(4,13,11) 73.0451 -DE/DX = 0.0 ! ! A28 A(6,14,9) 101.8645 -DE/DX = 0.0 ! ! A29 A(6,14,15) 96.446 -DE/DX = 0.0 ! ! A30 A(6,14,16) 100.5824 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.8699 -DE/DX = 0.0 ! ! A32 A(9,14,16) 118.9883 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8234 -DE/DX = 0.0 ! ! A34 A(7,16,14) 69.5339 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0957 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4804 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2297 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7611 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8542 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4357 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5043 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0902 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2287 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8313 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7547 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4357 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -88.1159 -DE/DX = 0.0 ! ! D14 D(5,3,4,13) 123.8873 -DE/DX = 0.0 ! ! D15 D(11,3,4,13) 21.9208 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) -54.9695 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -177.8725 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 66.388 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) -177.8595 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 59.2375 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -56.5021 -DE/DX = 0.0 ! ! D22 D(5,3,11,9) 66.3787 -DE/DX = 0.0 ! ! D23 D(5,3,11,12) -56.5243 -DE/DX = 0.0 ! ! D24 D(5,3,11,13) -172.2639 -DE/DX = 0.0 ! ! D25 D(3,4,13,11) -46.1761 -DE/DX = 0.0 ! ! D26 D(1,6,7,16) -128.6024 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) 83.3233 -DE/DX = 0.0 ! ! D28 D(14,6,7,16) -21.2412 -DE/DX = 0.0 ! ! D29 D(1,6,14,9) 54.9695 -DE/DX = 0.0 ! ! D30 D(1,6,14,15) -66.3787 -DE/DX = 0.0 ! ! D31 D(1,6,14,16) 177.8595 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) -66.388 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 172.2639 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) 56.5021 -DE/DX = 0.0 ! ! D35 D(8,6,14,9) 177.8725 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.5243 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -59.2375 -DE/DX = 0.0 ! ! D38 D(6,7,16,14) 46.1761 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -91.2287 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 18.0902 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 164.5043 -DE/DX = 0.0 ! ! D42 D(14,9,11,3) 68.4357 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) 177.7547 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) -35.8313 -DE/DX = 0.0 ! ! D45 D(10,9,14,6) 91.2297 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -164.4804 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -18.0957 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -68.4357 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 35.8542 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -177.7611 -DE/DX = 0.0 ! ! D51 D(3,11,13,4) 21.2412 -DE/DX = 0.0 ! ! D52 D(9,11,13,4) 128.6024 -DE/DX = 0.0 ! ! D53 D(12,11,13,4) -83.3233 -DE/DX = 0.0 ! ! D54 D(6,14,16,7) -21.9208 -DE/DX = 0.0 ! ! D55 D(9,14,16,7) 88.1159 -DE/DX = 0.0 ! ! D56 D(15,14,16,7) -123.8873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|YLL113|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air_part1||0,1|C,0.3416313257,1.1852385674,0.7423658323|H,1.3603209595 ,1.483680948,0.9174657839|C,-0.1989166406,0.1914816479,1.5488227695|H, 0.2807114294,-0.0396012245,2.4838802239|H,-1.2646885528,0.0577239284,1 .5631397561|C,-0.2249181947,1.4772721446,-0.4920957445|H,-1.2922023961 ,1.4199034468,-0.5998637922|H,0.234751976,2.2262167239,-1.1130462037|C ,-0.3416313257,-1.1852385674,-0.7423658323|H,-1.3603209595,-1.48368094 8,-0.9174657839|C,0.2249181947,-1.4772721446,0.4920957445|H,-0.2347519 76,-2.2262167239,1.1130462037|H,1.2922023961,-1.4199034468,0.599863792 2|C,0.1989166406,-0.1914816479,-1.5488227695|H,1.2646885528,-0.0577239 284,-1.5631397561|H,-0.2807114294,0.0396012245,-2.4838802239||Version= EM64W-G09RevD.01|State=1-AG|HF=-231.6193224|RMSD=4.956e-010|RMSF=2.645 e-005|ZeroPoint=0.1526239|Thermal=0.1579831|Dipole=0.,0.,0.|DipoleDeri v=0.0411762,0.2657394,0.167212,-0.0400818,-0.4951427,-0.326704,-0.0254 675,-0.3304957,-0.1835933,-0.1031935,-0.1198921,-0.0738122,-0.0206212, 0.1185087,0.0551162,-0.0112967,0.056369,0.0670984,0.0946721,-0.0232801 ,-0.1308848,0.0005665,-0.000996,0.1186555,0.1093139,0.1041079,0.159150 2,0.0286585,-0.0008866,-0.0470682,0.0189575,0.1307173,-0.0010047,-0.02 93569,0.0594661,-0.1054144,-0.0929877,0.0039008,0.0482255,-0.0093983,0 .0511624,0.0070573,-0.0295469,-0.008622,0.0126466,0.0947521,-0.1292614 ,0.0326918,0.0975402,0.215484,-0.0011758,-0.0495411,0.0162674,-0.05761 3,-0.0933399,0.0442797,-0.0148411,-0.0319819,0.0194751,0.0070322,0.006 442,0.0216581,0.0447366,0.0302622,-0.0405997,0.018477,-0.014981,-0.039 2089,0.1410232,0.0294532,0.0812492,0.0629889,0.0411762,0.2657394,0.167 212,-0.0400818,-0.4951427,-0.326704,-0.0254675,-0.3304957,-0.1835933,- 0.1031935,-0.1198921,-0.0738122,-0.0206212,0.1185087,0.0551162,-0.0112 967,0.056369,0.0670984,0.0947521,-0.1292614,0.0326918,0.0975402,0.2154 84,-0.0011758,-0.0495411,0.0162674,-0.057613,0.0302622,-0.0405997,0.01 8477,-0.014981,-0.0392089,0.1410232,0.0294532,0.0812492,0.0629889,-0.0 933399,0.0442797,-0.0148411,-0.0319819,0.0194751,0.0070322,0.006442,0. 0216581,0.0447366,0.0946721,-0.0232801,-0.1308848,0.0005665,-0.000996, 0.1186555,0.1093139,0.1041079,0.1591502,-0.0929877,0.0039008,0.0482255 ,-0.0093983,0.0511624,0.0070573,-0.0295469,-0.008622,0.0126466,0.02865 85,-0.0008866,-0.0470682,0.0189575,0.1307173,-0.0010047,-0.0293569,0.0 594661,-0.1054144|Polar=50.3192977,5.3336227,65.7531443,3.6251781,-3.3 296504,68.7898643|PolarDeriv=-3.3296688,0.3070918,2.1862907,0.3085168, 0.287946,1.8735614,-0.8851617,3.8879172,6.8021675,-0.0942526,5.4056733 ,2.8584578,-0.4126952,-0.1091638,5.4091633,3.9651831,2.8842301,0.52210 92,7.2019904,3.2704178,1.6343335,1.9883239,0.8662461,0.7364501,0.65675 52,1.7896355,1.5285453,0.2935757,0.1636851,0.2104216,0.3557589,0.26527 64,-0.0790506,1.4848641,0.5914621,1.1110863,2.3803093,1.0606344,-0.198 7208,0.3690633,-0.0673849,-4.3119078,0.2143476,-6.09101,-3.0845996,-2. 3257468,-4.2878089,1.3948016,0.9695277,-0.4221755,-0.5801029,-4.163580 2,1.0079625,2.6711641,0.7477488,-0.6473077,0.1065341,2.3646292,-0.3633 964,2.6037698,-0.443204,1.0322546,-0.291206,0.1826775,1.9414599,-1.359 0479,0.5728897,0.1218053,0.1279351,1.9366002,-1.0050324,9.1268931,-6.5 158501,-0.3056331,-0.3440314,2.3813456,0.0469522,-1.3309542,0.1217242, -0.9148746,-0.1492496,0.4676611,0.8220109,-0.621942,0.5069066,0.209128 ,-0.2622483,-1.4392631,-0.0911146,1.7513432,2.3695777,0.9075841,-3.662 3677,0.6444734,1.5115521,-0.91119,1.1011664,-5.6308711,1.2032628,-0.64 6829,-2.3726517,-0.2007722,-0.376314,-2.6089073,-3.7303536,-4.6004447, -3.7604665,1.5002141,-6.6145732,1.9808271,-1.0849329,-1.2265419,0.3858 416,-0.5315126,0.4681423,-1.0706272,1.1841078,0.2645967,-0.4298791,-0. 2296178,-0.0496756,0.5316091,-0.4356168,-1.2785892,0.9623875,-0.816000 6,0.6325598,1.7935634,1.7784139,-1.5662712,-1.1569712,0.8422841,0.2807 115,1.7841143,6.2267377,-0.248691,-3.0747951,1.4898897,-0.6166405,-0.1 77427,-2.5992228,1.0310878,3.296568,-2.9791829,3.3296688,-0.3070918,-2 .1862907,-0.3085168,-0.287946,-1.8735614,0.8851617,-3.8879172,-6.80216 75,0.0942526,-5.4056733,-2.8584578,0.4126952,0.1091638,-5.4091633,-3.9 651831,-2.8842301,-0.5221092,-7.2019904,-3.2704178,-1.6343335,-1.98832 39,-0.8662461,-0.7364501,-0.6567552,-1.7896355,-1.5285453,-0.2935757,- 0.1636851,-0.2104216,-0.3557589,-0.2652764,0.0790506,-1.4848641,-0.591 4621,-1.1110863,-2.3695777,-0.9075841,3.6623677,-0.6444734,-1.5115521, 0.91119,-1.1011664,5.6308711,-1.2032628,0.646829,2.3726517,0.2007722,0 .376314,2.6089073,3.7303536,4.6004447,3.7604665,-1.5002141,-0.6325598, -1.7935634,-1.7784139,1.5662712,1.1569712,-0.8422841,-0.2807115,-1.784 1143,-6.2267377,0.248691,3.0747951,-1.4898897,0.6166405,0.177427,2.599 2228,-1.0310878,-3.296568,2.9791829,6.6145732,-1.9808271,1.0849329,1.2 265419,-0.3858416,0.5315126,-0.4681423,1.0706272,-1.1841078,-0.2645967 ,0.4298791,0.2296178,0.0496756,-0.5316091,0.4356168,1.2785892,-0.96238 75,0.8160006,-2.3803093,-1.0606344,0.1987208,-0.3690633,0.0673849,4.31 19078,-0.2143476,6.09101,3.0845996,2.3257468,4.2878089,-1.3948016,-0.9 695277,0.4221755,0.5801029,4.1635802,-1.0079625,-2.6711641,6.5158501,0 .3056331,0.3440314,-2.3813456,-0.0469522,1.3309542,-0.1217242,0.914874 6,0.1492496,-0.4676611,-0.8220109,0.621942,-0.5069066,-0.209128,0.2622 483,1.4392631,0.0911146,-1.7513432,-0.7477488,0.6473077,-0.1065341,-2. 3646292,0.3633964,-2.6037698,0.443204,-1.0322546,0.291206,-0.1826775,- 1.9414599,1.3590479,-0.5728897,-0.1218053,-0.1279351,-1.9366002,1.0050 324,-9.1268931|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=CI [X(C6H10 )]|NImag=1||0.68394775,0.17712990,0.42357882,0.11204219,-0.18949010,0. 59994657,-0.32914274,-0.08754968,-0.05187825,0.34947560,-0.07926671,-0 .07547979,-0.00188860,0.09646703,0.07123123,-0.04666520,-0.00178695,-0 .07140792,0.05726833,-0.00263336,0.07107625,-0.17669106,-0.09553999,0. 05601115,-0.01178271,-0.02817434,0.02454964,0.70261246,-0.09817408,-0. 16068849,0.05858295,-0.00192500,-0.00285703,0.00673612,0.11809476,0.24 035976,0.06680382,0.15349921,-0.22084173,-0.00456097,-0.00240409,0.005 91103,0.04938316,-0.26712021,0.62756747,0.00917215,-0.00036404,0.01288 855,0.00056297,0.00189220,0.00082778,-0.12879846,0.02102383,-0.1227497 3,0.12825860,0.01644386,-0.00553160,0.03431080,0.00167684,-0.00266532, -0.00322763,0.02111548,-0.05455345,0.05834861,-0.02623053,0.06579267,- 0.01209411,-0.00283349,-0.00920834,0.00146590,-0.00202584,-0.00050342, -0.11979935,0.07428275,-0.28843371,0.13112661,-0.07186903,0.30566373,- 0.01108634,0.00139226,-0.00555703,0.00103504,-0.00176605,0.00083609,-0 .36724121,-0.04863453,-0.00186970,-0.01197514,-0.00219444,0.00161166,0 .38859411,-0.03441178,-0.01022474,0.00879964,-0.00385998,0.00134474,0. 00676323,-0.03388741,-0.03908042,0.01089834,0.00711426,0.00141905,-0.0 0048370,0.04715851,0.05979696,0.02036196,-0.00348379,0.00960567,0.0002 1002,0.00442680,0.00001054,-0.00160903,0.02138428,-0.06073480,-0.03179 406,-0.00378884,0.00347275,0.00103973,-0.00840086,0.05911821,-0.181210 16,0.00943076,-0.11325671,-0.01248284,0.00981940,-0.03575556,0.0180445 3,0.00704165,0.01372881,0.00012890,-0.00596990,0.00105174,0.00114160,- 0.00025427,0.00046451,0.70342790,0.01974357,-0.12671073,0.13574537,-0. 00527439,0.00601547,-0.00694889,0.01574800,0.04608254,0.03505538,-0.00 204531,-0.00369088,0.00341939,0.00230177,-0.00606553,-0.00434430,0.093 85561,0.34947427,-0.11919758,0.04095116,-0.25026635,0.00038191,0.00233 024,-0.00226461,-0.00170928,0.11574557,-0.02640177,0.00384712,-0.00083 294,-0.00266125,0.00237558,-0.01144774,-0.00574880,0.08560567,-0.31907 238,0.51754081,-0.01171185,-0.00464050,0.00386004,0.00095069,0.0000412 1,-0.00206304,0.00111210,0.00313636,0.00105000,0.00053339,-0.00066920, -0.00041605,0.00029830,0.00105130,-0.00030958,-0.36791763,-0.02623426, -0.03772832,0.38941815,0.00306325,0.00795776,-0.01221105,-0.00146638,0 .00460065,0.00286523,0.00042988,-0.01191409,-0.00151810,-0.00043323,0. 00049715,0.00014880,0.00018585,0.00143791,0.00124104,-0.01945135,-0.04 461499,0.02364175,0.02515121,0.05325791,-0.03975800,-0.00030059,-0.007 93409,-0.00370692,0.00515540,-0.00315760,-0.00034737,-0.00868667,0.000 13284,0.00037901,-0.00022977,0.00003775,0.00106906,0.00114293,0.000278 64,-0.02443647,0.01343342,-0.05449422,0.03632753,-0.00495717,0.0648101 3,0.00932826,0.01207572,-0.00631130,0.00056161,0.00154583,0.00135787,- 0.00005496,0.00257607,-0.00361664,0.00080696,0.00003796,-0.00089732,0. 00052139,0.00015888,-0.00055990,-0.12392490,-0.09852641,0.06986444,-0. 01136824,-0.02582380,0.02042785,0.12292460,-0.00387226,0.00383270,-0.0 0727494,0.00205172,-0.00291193,-0.00190984,-0.00156269,-0.00183450,0.0 0252412,-0.00077841,-0.00003743,0.00025886,-0.00065302,0.00008618,0.00 034828,-0.09553431,-0.19540424,0.14323788,0.00034270,0.00113031,-0.000 25362,0.10343873,0.20734797,0.01920024,0.02987159,-0.01870952,0.000899 43,-0.00310793,-0.00025739,-0.00589959,-0.00183222,-0.00433183,0.00037 804,0.00128416,-0.00076507,-0.00042497,-0.00004362,0.00046090,0.068872 67,0.12735772,-0.15244152,-0.00236146,-0.00335194,0.00314491,-0.077893 09,-0.14132722,0.16942388,0.00483464,-0.00115284,-0.00213591,0.0004947 2,-0.00022495,-0.00015942,0.00025119,-0.00913675,0.00275964,-0.0007261 5,0.00168318,0.00188523,0.00144169,0.00200978,0.00333098,0.00029889,0. 00020280,-0.00722402,0.00147559,0.00365275,0.00020953,-0.00067659,0.00 231027,0.00064065,0.68394775,-0.00115284,-0.04503150,0.03838585,0.0002 6600,0.00002315,0.00057588,-0.00051664,0.04977576,-0.00017281,0.002139 22,-0.00352199,-0.00227113,0.00094574,-0.00437908,-0.00511352,-0.00998 171,-0.06068197,-0.06454252,-0.00256214,0.00528174,0.00517472,-0.00107 206,0.00179996,0.00153650,0.17712990,0.42357882,-0.00213591,0.03838585 ,-0.08173202,0.00014923,0.00058437,-0.00053010,-0.01029683,-0.11744229 ,-0.02955149,-0.00221187,0.00404818,0.00214950,-0.00334346,0.00974714, 0.00526766,0.00483761,0.05270106,0.08086584,0.00230730,-0.00977569,-0. 00443205,0.00289529,-0.00482267,-0.00322165,0.11204219,-0.18949010,0.5 9994657,0.00049472,0.00026600,0.00014923,-0.00001473,0.00015439,0.0000 9651,-0.00020944,0.00025048,0.00005409,0.00019948,-0.00007181,-0.00005 593,0.00018119,-0.00031072,-0.00038967,-0.00020927,0.00015574,0.000224 43,0.00018185,-0.00047958,-0.00011099,0.00019859,-0.00008467,-0.000047 11,-0.32914274,-0.08754968,-0.05187825,0.34947560,-0.00022495,0.000023 15,0.00058437,0.00015439,-0.00038204,-0.00019536,-0.00087006,0.0006616 5,0.00030817,0.00003604,-0.00014086,-0.00009729,0.00045079,-0.00000781 ,0.00013346,-0.00079525,0.00052642,-0.00035815,0.00059832,-0.00007784, -0.00028183,0.00009215,0.00011931,0.00005400,-0.07926671,-0.07547979,- 0.00188860,0.09646703,0.07123123,-0.00015942,0.00057588,-0.00053010,0. 00009651,-0.00019536,-0.00019935,-0.00044808,-0.00043057,0.00056644,0. 00008294,0.00018030,0.00013868,0.00044987,-0.00030453,-0.00001413,-0.0 0057936,0.00035697,0.00069558,0.00020824,0.00017940,0.00005611,-0.0000 0660,-0.00022000,-0.00012011,-0.04666520,-0.00178695,-0.07140792,0.057 26833,-0.00263336,0.07107625,0.00029889,-0.00998171,0.00483761,-0.0002 0927,-0.00079525,-0.00057936,-0.03364977,0.00861694,0.00204193,0.00177 763,-0.00523278,-0.00399482,-0.00358306,0.01453801,0.00908124,-0.00171 271,-0.00662579,-0.00816737,0.00001766,0.00048369,0.00032066,-0.000146 78,0.00005930,0.00018547,-0.18121016,0.00943076,-0.11325671,-0.0124828 4,0.00981940,-0.03575556,0.70342790,0.00020280,-0.06068197,0.05270106, 0.00015574,0.00052642,0.00035697,0.00466386,0.07361339,0.01782180,0.00 229976,-0.00491711,-0.00211390,0.00294696,-0.01152267,-0.00798960,-0.0 0662579,-0.02884257,-0.04906263,-0.00126168,0.00419568,0.00232918,-0.0 0195022,0.00254291,0.00131139,0.01974357,-0.12671073,0.13574537,-0.005 27439,0.00601547,-0.00694889,0.09385561,0.34947427,-0.00722402,-0.0645 4252,0.08086584,0.00022443,-0.00035815,0.00069558,0.00586646,0.1399772 1,-0.00209012,0.00775934,-0.01830109,-0.01042314,0.00412790,-0.0155640 9,-0.01172684,-0.00816737,-0.04906263,-0.08971671,-0.00294694,0.008352 34,0.00533911,-0.00307935,0.00494539,0.00379400,-0.11919758,0.04095116 ,-0.25026635,0.00038191,0.00233024,-0.00226461,0.08560567,-0.31907238, 0.51754081,-0.00067659,-0.00107206,0.00289529,0.00019859,0.00009215,-0 .00000660,0.00167669,0.00798810,-0.00131380,-0.00001258,-0.00076363,-0 .00053128,0.00034988,-0.00025225,-0.00061445,-0.00014678,-0.00195022,- 0.00307935,-0.00011684,0.00033024,0.00020093,-0.00006708,0.00014470,0. 00007735,0.00932826,0.01207572,-0.00631130,0.00056161,0.00154583,0.001 35787,-0.12392490,-0.09852641,0.06986444,0.12292460,0.00231027,0.00179 996,-0.00482267,-0.00008467,0.00011931,-0.00022000,-0.00557431,-0.0173 2983,0.00392449,-0.00081821,0.00070625,-0.00004912,0.00036480,0.000921 32,0.00124721,0.00005930,0.00254291,0.00494539,0.00016565,-0.00049846, -0.00033000,0.00014470,-0.00047052,-0.00029882,-0.00387226,0.00383270, -0.00727494,0.00205172,-0.00291193,-0.00190984,-0.09553431,-0.19540424 ,0.14323788,0.10343873,0.20734797,0.00064065,0.00153650,-0.00322165,-0 .00004711,0.00005400,-0.00012011,-0.00284577,-0.01253092,0.00208239,-0 .00045577,0.00051412,0.00050587,-0.00048453,0.00088205,0.00091901,0.00 018547,0.00131139,0.00379400,0.00015845,-0.00031887,-0.00026579,0.0000 7735,-0.00029882,-0.00021808,0.01920024,0.02987159,-0.01870952,0.00089 943,-0.00310793,-0.00025739,0.06887267,0.12735772,-0.15244152,-0.07789 309,-0.14132722,0.16942388,0.00147559,-0.00256214,0.00230730,0.0001818 5,0.00059832,0.00020824,-0.00363042,0.00500415,0.00094208,0.00037181,- 0.00028700,0.00052325,0.00044157,0.00000631,0.00027341,0.00001766,-0.0 0126168,-0.00294694,-0.00005614,0.00015756,0.00017508,-0.00011684,0.00 016565,0.00015845,-0.01171185,-0.00464050,0.00386004,0.00095069,0.0000 4121,-0.00206304,-0.36791763,-0.02623426,-0.03772832,-0.01136824,0.000 34270,-0.00236146,0.38941815,0.00365275,0.00528174,-0.00977569,-0.0004 7958,-0.00007784,0.00017940,0.01460550,-0.02064250,-0.00377866,-0.0006 6237,0.00173766,0.00086867,0.00025677,-0.00157909,-0.00084148,0.000483 69,0.00419568,0.00835234,0.00015756,-0.00076978,-0.00054429,0.00033024 ,-0.00049846,-0.00031887,0.00306325,0.00795776,-0.01221105,-0.00146638 ,0.00460065,0.00286523,-0.01945135,-0.04461499,0.02364175,-0.02582380, 0.00113031,-0.00335194,0.02515121,0.05325791,0.00020953,0.00517472,-0. 00443205,-0.00011099,-0.00028183,0.00005611,0.00934261,-0.01108140,-0. 00257438,0.00002792,0.00049081,0.00008093,-0.00012044,-0.00106111,-0.0 0067173,0.00032066,0.00232918,0.00533911,0.00017508,-0.00054429,-0.000 35055,0.00020093,-0.00033000,-0.00026579,-0.03975800,-0.00030059,-0.00 793409,-0.00370692,0.00515540,-0.00315760,-0.02443647,0.01343342,-0.05 449422,0.02042785,-0.00025362,0.00314491,0.03632753,-0.00495717,0.0648 1013,0.00025119,-0.00051664,-0.01029683,-0.00020944,-0.00087006,-0.000 44808,-0.00158035,-0.00903838,-0.00237506,-0.00011558,0.00011596,-0.00 005642,0.00005699,0.00039037,0.00023375,-0.03364977,0.00466386,0.00586 646,-0.00363042,0.01460550,0.00934261,0.00167669,-0.00557431,-0.002845 77,-0.17669106,-0.09553999,0.05601115,-0.01178271,-0.02817434,0.024549 64,0.01804453,0.01574800,-0.00170928,-0.00005496,-0.00156269,-0.005899 59,0.00111210,0.00042988,-0.00034737,0.70261246,-0.00913675,0.04977576 ,-0.11744229,0.00025048,0.00066165,-0.00043057,-0.00903838,-0.11680731 ,-0.00692148,-0.00362873,0.00595718,0.00335715,-0.00319487,0.00925733, 0.00597972,0.00861694,0.07361339,0.13997721,0.00500415,-0.02064250,-0. 01108140,0.00798810,-0.01732983,-0.01253092,-0.09817408,-0.16068849,0. 05858295,-0.00192500,-0.00285703,0.00673612,0.00704165,0.04608254,0.11 574557,0.00257607,-0.00183450,-0.00183222,0.00313636,-0.01191409,-0.00 868667,0.11809476,0.24035976,0.00275964,-0.00017281,-0.02955149,0.0000 5409,0.00030817,0.00056644,-0.00237506,-0.00692148,-0.00188963,-0.0004 1692,-0.00035016,0.00034811,0.00013929,-0.00011462,0.00024119,0.002041 93,0.01782180,-0.00209012,0.00094208,-0.00377866,-0.00257438,-0.001313 80,0.00392449,0.00208239,0.06680382,0.15349921,-0.22084173,-0.00456097 ,-0.00240409,0.00591103,0.01372881,0.03505538,-0.02640177,-0.00361664, 0.00252412,-0.00433183,0.00105000,-0.00151810,0.00013284,0.04938316,-0 .26712021,0.62756747,0.00144169,0.00094574,-0.00334346,0.00018119,0.00 045079,0.00044987,0.00005699,-0.00319487,0.00013929,-0.00011747,0.0002 1400,0.00008275,-0.00005854,0.00022545,0.00006821,-0.00358306,0.002946 96,0.00412790,0.00044157,0.00025677,-0.00012044,0.00034988,0.00036480, -0.00048453,-0.01108634,0.00139226,-0.00555703,0.00103504,-0.00176605, 0.00083609,0.00114160,0.00230177,0.00237558,0.00052139,-0.00065302,-0. 00042497,0.00029830,0.00018585,0.00106906,-0.36724121,-0.04863453,-0.0 0186970,0.38859411,0.00200978,-0.00437908,0.00974714,-0.00031072,-0.00 000781,-0.00030453,0.00039037,0.00925733,-0.00011462,0.00032351,-0.000 55609,-0.00030492,0.00022545,-0.00084806,-0.00050815,0.01453801,-0.011 52267,-0.01556409,0.00000631,-0.00157909,-0.00106111,-0.00025225,0.000 92132,0.00088205,-0.03441178,-0.01022474,0.00879964,-0.00385998,0.0013 4474,0.00676323,-0.00025427,-0.00606553,-0.01144774,0.00015888,0.00008 618,-0.00004362,0.00105130,0.00143791,0.00114293,-0.03388741,-0.039080 42,0.01089834,0.04715851,0.05979696,0.00333098,-0.00511352,0.00526766, -0.00038967,0.00013346,-0.00001413,0.00023375,0.00597972,0.00024119,0. 00021288,-0.00029029,-0.00020798,0.00006821,-0.00050815,-0.00027028,0. 00908124,-0.00798960,-0.01172684,0.00027341,-0.00084148,-0.00067173,-0 .00061445,0.00124721,0.00091901,0.02036196,-0.00348379,0.00960567,0.00 021002,0.00442680,0.00001054,0.00046451,-0.00434430,-0.00574880,-0.000 55990,0.00034828,0.00046090,-0.00030958,0.00124104,0.00027864,-0.00160 903,0.02138428,-0.06073480,0.00103973,-0.00840086,0.05911821,-0.000726 15,0.00213922,-0.00221187,0.00019948,0.00003604,0.00008294,-0.00011558 ,-0.00362873,-0.00041692,-0.00006650,0.00013201,0.00009815,-0.00011747 ,0.00032351,0.00021288,0.00177763,0.00229976,0.00775934,0.00037181,-0. 00066237,0.00002792,-0.00001258,-0.00081821,-0.00045577,0.00917215,-0. 00036404,0.01288855,0.00056297,0.00189220,0.00082778,0.00012890,-0.002 04531,0.00384712,0.00080696,-0.00077841,0.00037804,0.00053339,-0.00043 323,0.00037901,-0.12879846,0.02102383,-0.12274973,-0.01197514,0.007114 26,-0.03179406,0.12825860,0.00168318,-0.00352199,0.00404818,-0.0000718 1,-0.00014086,0.00018030,0.00011596,0.00595718,-0.00035016,0.00013201, -0.00049523,-0.00028722,0.00021400,-0.00055609,-0.00029029,-0.00523278 ,-0.00491711,-0.01830109,-0.00028700,0.00173766,0.00049081,-0.00076363 ,0.00070625,0.00051412,0.01644386,-0.00553160,0.03431080,0.00167684,-0 .00266532,-0.00322763,-0.00596990,-0.00369088,-0.00083294,0.00003796,- 0.00003743,0.00128416,-0.00066920,0.00049715,-0.00022977,0.02111548,-0 .05455345,0.05834861,-0.00219444,0.00141905,-0.00378884,-0.02623053,0. 06579267,0.00188523,-0.00227113,0.00214950,-0.00005593,-0.00009729,0.0 0013868,-0.00005642,0.00335715,0.00034811,0.00009815,-0.00028722,-0.00 019440,0.00008275,-0.00030492,-0.00020798,-0.00399482,-0.00211390,-0.0 1042314,0.00052325,0.00086867,0.00008093,-0.00053128,-0.00004912,0.000 50587,-0.01209411,-0.00283349,-0.00920834,0.00146590,-0.00202584,-0.00 050342,0.00105174,0.00341939,-0.00266125,-0.00089732,0.00025886,-0.000 76507,-0.00041605,0.00014880,0.00003775,-0.11979935,0.07428275,-0.2884 3371,0.00161166,-0.00048370,0.00347275,0.13112661,-0.07186903,0.305663 73||0.00000881,0.00005879,0.00006694,0.00000345,-0.00001024,0.00000550 ,0.00000791,-0.00005262,-0.00003671,0.00001918,0.00002775,-0.00000403, 0.00000769,0.00001455,-0.00000316,0.00000275,-0.00002743,0.00002952,0. 00000060,-0.00000967,-0.00003531,0.00000165,0.00000297,-0.00000606,-0. 00000881,-0.00005879,-0.00006694,-0.00000345,0.00001024,-0.00000550,-0 .00000275,0.00002743,-0.00002952,-0.00000165,-0.00000297,0.00000606,-0 .00000060,0.00000967,0.00003531,-0.00000791,0.00005262,0.00003671,-0.0 0000769,-0.00001455,0.00000316,-0.00001918,-0.00002775,0.00000403|||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:20:52 2015.