Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\chair_part2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=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_part2 ----------- 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. The following ModRedundant input section has been read: B 6 14 F B 3 11 F 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 frozen, calculate D2E/DX2 analyt! ! 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 frozen, calculate D2E/DX2 analyt! ! 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= 3.05D-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 --- 0.00620 0.00899 0.01135 0.01518 0.01553 Eigenvalues --- 0.01630 0.02144 0.02599 0.02743 0.02931 Eigenvalues --- 0.03155 0.03446 0.03880 0.05001 0.05282 Eigenvalues --- 0.05785 0.06028 0.06260 0.06319 0.06889 Eigenvalues --- 0.06920 0.08611 0.13116 0.14550 0.14954 Eigenvalues --- 0.15960 0.29969 0.34193 0.34961 0.35351 Eigenvalues --- 0.37368 0.38947 0.39001 0.39757 0.39799 Eigenvalues --- 0.40383 0.40387 0.42676 0.48683 0.53524 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 D34 D21 D33 1 -0.41734 0.41734 -0.18335 -0.18335 -0.17544 D24 D37 D20 D36 D23 1 -0.17544 -0.16540 -0.16540 -0.15749 -0.15749 RFO step: Lambda0=6.195059345D-03 Lambda=-3.77265533D-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)= 0.04866206 RMS(Int)= 0.00387294 Iteration 2 RMS(Cart)= 0.00289234 RMS(Int)= 0.00190378 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00190374 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00190374 Iteration 1 RMS(Cart)= 0.00016799 RMS(Int)= 0.00008965 Iteration 2 RMS(Cart)= 0.00004502 RMS(Int)= 0.00009805 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00010282 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00010424 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00010464 ClnCor: largest displacement from symmetrization is 1.08D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00024 0.00000 -0.00060 -0.00060 2.03206 R2 2.62397 -0.01902 0.00000 -0.02748 -0.02748 2.59649 R3 2.62399 -0.01484 0.00000 -0.02209 -0.02209 2.60190 R4 2.02622 -0.00374 0.00000 -0.00429 -0.00425 2.02198 R5 2.02952 -0.00346 0.00000 -0.00631 -0.00631 2.02322 R6 4.15740 0.01500 0.00000 0.00000 0.00000 4.15740 R7 4.42384 0.01095 0.00000 0.13716 0.13552 4.55936 R8 2.02954 -0.00227 0.00000 -0.00816 -0.00810 2.02144 R9 2.02621 -0.00028 0.00000 0.00102 0.00102 2.02723 R10 4.15740 0.01500 0.00000 0.00000 0.00000 4.15740 R11 4.42384 0.01095 0.00000 0.13715 0.13552 4.55936 R12 2.03266 0.00024 0.00000 -0.00060 -0.00060 2.03206 R13 2.62399 -0.01484 0.00000 -0.02209 -0.02209 2.60190 R14 2.62397 -0.01902 0.00000 -0.02748 -0.02748 2.59649 R15 2.02621 -0.00028 0.00000 0.00102 0.00102 2.02723 R16 2.02954 -0.00227 0.00000 -0.00816 -0.00810 2.02144 R17 2.02952 -0.00346 0.00000 -0.00631 -0.00631 2.02322 R18 2.02622 -0.00374 0.00000 -0.00429 -0.00425 2.02198 A1 2.05681 0.00258 0.00000 0.01779 0.01705 2.07386 A2 2.05684 0.00219 0.00000 0.00651 0.00603 2.06287 A3 2.16954 -0.00478 0.00000 -0.02430 -0.03017 2.13936 A4 2.11918 -0.00277 0.00000 -0.00810 -0.01139 2.10779 A5 2.11398 0.00245 0.00000 0.00485 -0.00035 2.11363 A6 1.65410 0.00230 0.00000 0.03757 0.03891 1.69301 A7 2.05003 0.00033 0.00000 0.00326 -0.00171 2.04832 A8 1.54818 0.00343 0.00000 0.05700 0.05717 1.60535 A9 1.50692 0.00259 0.00000 0.05741 0.05717 1.56409 A10 1.38962 -0.00155 0.00000 -0.04771 -0.04735 1.34227 A11 2.11396 0.00365 0.00000 0.01909 0.01328 2.12724 A12 2.11920 -0.00256 0.00000 -0.00935 -0.01394 2.10527 A13 1.54399 0.01067 0.00000 0.09819 0.09915 1.64315 A14 2.05002 -0.00108 0.00000 -0.00974 -0.01218 2.03784 A15 1.51403 -0.00360 0.00000 0.01726 0.01683 1.53086 A16 1.65523 0.00172 0.00000 0.03224 0.03194 1.68716 A17 1.42094 0.00466 0.00000 -0.00927 -0.00927 1.41167 A18 2.05684 0.00219 0.00000 0.00651 0.00603 2.06287 A19 2.05681 0.00258 0.00000 0.01779 0.01705 2.07386 A20 2.16954 -0.00478 0.00000 -0.02430 -0.03017 2.13936 A21 1.54399 0.01067 0.00000 0.09819 0.09915 1.64315 A22 1.65523 0.00172 0.00000 0.03224 0.03194 1.68716 A23 1.51403 -0.00360 0.00000 0.01726 0.01683 1.53086 A24 2.11920 -0.00256 0.00000 -0.00935 -0.01394 2.10527 A25 2.11396 0.00365 0.00000 0.01908 0.01328 2.12724 A26 2.05002 -0.00108 0.00000 -0.00974 -0.01218 2.03784 A27 1.42094 0.00466 0.00000 -0.00927 -0.00927 1.41167 A28 1.65410 0.00230 0.00000 0.03757 0.03891 1.69301 A29 1.50692 0.00259 0.00000 0.05741 0.05717 1.56409 A30 1.54818 0.00343 0.00000 0.05700 0.05717 1.60535 A31 2.11398 0.00245 0.00000 0.00485 -0.00035 2.11363 A32 2.11918 -0.00277 0.00000 -0.00810 -0.01139 2.10779 A33 2.05003 0.00033 0.00000 0.00326 -0.00171 2.04832 A34 1.38962 -0.00155 0.00000 -0.04771 -0.04735 1.34227 D1 0.00000 0.00220 0.00000 0.07745 0.07834 0.07834 D2 3.14159 -0.00756 0.00000 -0.10195 -0.10180 3.03979 D3 -1.59521 -0.00298 0.00000 -0.01182 -0.01112 -1.60634 D4 3.14159 -0.00889 0.00000 -0.05329 -0.05178 3.08981 D5 0.00000 -0.01865 0.00000 -0.23269 -0.23193 -0.23193 D6 1.54638 -0.01407 0.00000 -0.14256 -0.14125 1.40513 D7 3.14159 0.00085 0.00000 0.05948 0.06115 -3.08045 D8 0.00000 -0.00962 0.00000 -0.11649 -0.11593 -0.11593 D9 1.65337 -0.00115 0.00000 -0.01895 -0.01937 1.63400 D10 0.00000 0.01193 0.00000 0.19022 0.19049 0.19049 D11 3.14159 0.00146 0.00000 0.01425 0.01342 -3.12817 D12 -1.48822 0.00993 0.00000 0.11179 0.10998 -1.37824 D13 -1.25909 -0.00664 0.00000 -0.08835 -0.08853 -1.34762 D14 1.88250 0.00277 0.00000 0.08473 0.08508 1.96758 D15 0.39552 -0.00192 0.00000 -0.00971 -0.00906 0.38645 D16 -0.97215 -0.00385 0.00000 -0.01535 -0.01293 -0.98508 D17 -3.09110 -0.00220 0.00000 -0.01475 -0.01476 -3.10586 D18 1.14479 -0.00084 0.00000 -0.00546 -0.00391 1.14088 D19 -3.09139 -0.00141 0.00000 -0.01292 -0.01128 -3.10267 D20 1.07284 0.00024 0.00000 -0.01232 -0.01311 1.05973 D21 -0.97446 0.00160 0.00000 -0.00303 -0.00226 -0.97672 D22 1.13893 -0.00130 0.00000 -0.00801 -0.00680 1.13214 D23 -0.98002 0.00036 0.00000 -0.00741 -0.00863 -0.98864 D24 -3.02732 0.00172 0.00000 0.00188 0.00223 -3.02509 D25 -0.92392 0.00066 0.00000 0.02190 0.02186 -0.90206 D26 -1.89831 -0.00747 0.00000 -0.11197 -0.11400 -2.01231 D27 1.24328 0.00260 0.00000 0.05725 0.05659 1.29987 D28 -0.39322 0.00250 0.00000 0.01177 0.01209 -0.38114 D29 0.97215 0.00385 0.00000 0.01534 0.01293 0.98508 D30 -1.13893 0.00130 0.00000 0.00801 0.00680 -1.13214 D31 3.09139 0.00141 0.00000 0.01292 0.01128 3.10267 D32 -1.14479 0.00084 0.00000 0.00545 0.00391 -1.14088 D33 3.02732 -0.00172 0.00000 -0.00188 -0.00223 3.02509 D34 0.97446 -0.00160 0.00000 0.00303 0.00226 0.97672 D35 3.09110 0.00220 0.00000 0.01474 0.01476 3.10586 D36 0.98002 -0.00036 0.00000 0.00741 0.00863 0.98864 D37 -1.07284 -0.00024 0.00000 0.01232 0.01311 -1.05973 D38 0.92392 -0.00066 0.00000 -0.02190 -0.02186 0.90206 D39 -1.65337 0.00115 0.00000 0.01896 0.01937 -1.63400 D40 0.00000 0.00962 0.00000 0.11649 0.11593 0.11593 D41 3.14159 -0.00085 0.00000 -0.05948 -0.06115 3.08045 D42 1.48822 -0.00993 0.00000 -0.11178 -0.10998 1.37824 D43 3.14159 -0.00146 0.00000 -0.01425 -0.01342 3.12817 D44 0.00000 -0.01193 0.00000 -0.19022 -0.19049 -0.19049 D45 1.59521 0.00298 0.00000 0.01182 0.01112 1.60634 D46 3.14159 0.00756 0.00000 0.10195 0.10180 -3.03979 D47 0.00000 -0.00220 0.00000 -0.07745 -0.07834 -0.07834 D48 -1.54638 0.01407 0.00000 0.14256 0.14125 -1.40513 D49 0.00000 0.01865 0.00000 0.23269 0.23193 0.23193 D50 3.14159 0.00889 0.00000 0.05329 0.05178 -3.08981 D51 0.39322 -0.00250 0.00000 -0.01177 -0.01209 0.38114 D52 1.89831 0.00747 0.00000 0.11198 0.11400 2.01231 D53 -1.24328 -0.00260 0.00000 -0.05725 -0.05659 -1.29987 D54 -0.39552 0.00192 0.00000 0.00971 0.00906 -0.38645 D55 1.25909 0.00664 0.00000 0.08835 0.08853 1.34762 D56 -1.88250 -0.00277 0.00000 -0.08472 -0.08508 -1.96758 Item Value Threshold Converged? Maximum Force 0.019020 0.000450 NO RMS Force 0.006273 0.000300 NO Maximum Displacement 0.156895 0.001800 NO RMS Displacement 0.050551 0.001200 NO Predicted change in Energy=-2.772052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358620 1.149153 0.700852 2 1 0 1.381797 1.436582 0.864581 3 6 0 -0.227833 0.262610 1.571483 4 1 0 0.296735 -0.081502 2.438249 5 1 0 -1.268619 0.022357 1.498581 6 6 0 -0.258213 1.570192 -0.455867 7 1 0 -1.289465 1.365429 -0.652982 8 1 0 0.233867 2.254279 -1.119722 9 6 0 -0.358620 -1.149153 -0.700852 10 1 0 -1.381797 -1.436582 -0.864581 11 6 0 0.258213 -1.570192 0.455867 12 1 0 -0.233867 -2.254279 1.119722 13 1 0 1.289465 -1.365429 0.652982 14 6 0 0.227833 -0.262610 -1.571483 15 1 0 1.268619 -0.022357 -1.498581 16 1 0 -0.296735 0.081502 -2.438249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 C 1.374003 2.113961 0.000000 4 H 2.129997 2.440977 1.069985 0.000000 5 H 2.133998 3.070292 1.070640 1.828687 0.000000 6 C 1.376865 2.109755 2.412642 3.378160 2.690089 7 H 2.143788 3.073061 2.700281 3.763688 2.536434 8 H 2.133391 2.433892 3.379719 4.256640 3.754258 9 C 2.785932 3.487930 2.678374 3.379841 2.652930 10 H 3.487930 4.345403 3.186423 3.944920 2.779541 11 C 2.732204 3.235765 2.200001 2.479419 2.440222 12 H 3.479920 4.037069 2.557119 2.596346 2.529292 13 H 2.681770 2.811506 2.407561 2.412708 3.030641 14 C 2.678374 3.186423 3.218963 4.014411 3.427225 15 H 2.652930 2.779541 3.427225 4.055451 3.927156 16 H 3.379841 3.944920 4.014411 4.915181 4.055451 6 7 8 9 10 6 C 0.000000 7 H 1.069702 0.000000 8 H 1.072764 1.824402 0.000000 9 C 2.732204 2.681770 3.479920 0.000000 10 H 3.235765 2.811506 4.037069 1.075320 0.000000 11 C 3.310584 3.498961 4.136382 1.376865 2.109755 12 H 4.136382 4.166420 5.055788 2.133391 2.433892 13 H 3.498961 3.976684 4.166420 2.143788 3.073061 14 C 2.200001 2.407561 2.557119 1.374003 2.113961 15 H 2.440222 3.030641 2.529292 2.133998 3.070292 16 H 2.479419 2.412708 2.596346 2.129997 2.440977 11 12 13 14 15 11 C 0.000000 12 H 1.072764 0.000000 13 H 1.069702 1.824402 0.000000 14 C 2.412642 3.379719 2.700281 0.000000 15 H 2.690089 3.754258 2.536434 1.070640 0.000000 16 H 3.378160 4.256640 3.763688 1.069985 1.828687 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 0.358620 1.149153 0.700852 2 1 0 1.381797 1.436582 0.864581 3 6 0 -0.227833 0.262610 1.571483 4 1 0 0.296735 -0.081502 2.438249 5 1 0 -1.268619 0.022357 1.498581 6 6 0 -0.258213 1.570192 -0.455867 7 1 0 -1.289465 1.365429 -0.652982 8 1 0 0.233867 2.254279 -1.119722 9 6 0 -0.358620 -1.149153 -0.700852 10 1 0 -1.381797 -1.436582 -0.864581 11 6 0 0.258213 -1.570192 0.455867 12 1 0 -0.233867 -2.254279 1.119722 13 1 0 1.289465 -1.365429 0.652982 14 6 0 0.227833 -0.262610 -1.571483 15 1 0 1.268619 -0.022357 -1.498581 16 1 0 -0.296735 0.081502 -2.438249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593497 3.8696123 2.4277090 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 230.4748386397 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_part2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001505 -0.000031 0.000379 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) = -231.601717471 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 -0.012029736 0.027253455 0.016506261 2 1 0.000246103 -0.000602597 0.000064033 3 6 0.010316781 -0.020678976 -0.013179585 4 1 -0.003049663 0.005464492 0.006619545 5 1 -0.001991195 0.007738301 0.006644583 6 6 0.013157861 -0.023932291 -0.010357205 7 1 -0.003838657 0.009852197 0.006922663 8 1 -0.002277174 0.003403569 0.001451044 9 6 0.012029736 -0.027253455 -0.016506261 10 1 -0.000246103 0.000602597 -0.000064033 11 6 -0.013157861 0.023932291 0.010357205 12 1 0.002277174 -0.003403569 -0.001451044 13 1 0.003838657 -0.009852197 -0.006922663 14 6 -0.010316781 0.020678976 0.013179585 15 1 0.001991195 -0.007738301 -0.006644583 16 1 0.003049663 -0.005464492 -0.006619545 ------------------------------------------------------------------- Cartesian Forces: Max 0.027253455 RMS 0.011348345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009279859 RMS 0.002634383 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 --- 0.00619 0.00998 0.01141 0.01477 0.01553 Eigenvalues --- 0.01633 0.02138 0.02577 0.02755 0.02931 Eigenvalues --- 0.03145 0.03353 0.03889 0.04955 0.05261 Eigenvalues --- 0.05703 0.06010 0.06228 0.06277 0.06839 Eigenvalues --- 0.06857 0.08509 0.13057 0.14484 0.14809 Eigenvalues --- 0.15858 0.30176 0.34258 0.34940 0.35311 Eigenvalues --- 0.37328 0.38941 0.39001 0.39756 0.39798 Eigenvalues --- 0.40382 0.40386 0.42627 0.48680 0.53621 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 D34 D21 D33 1 -0.41423 0.41423 -0.18328 -0.18328 -0.17651 D24 D37 D20 D36 D23 1 -0.17651 -0.16653 -0.16653 -0.15976 -0.15976 RFO step: Lambda0=6.188475552D-03 Lambda=-1.60830635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.03313044 RMS(Int)= 0.00136812 Iteration 2 RMS(Cart)= 0.00094891 RMS(Int)= 0.00108281 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00108281 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000134 ClnCor: largest displacement from symmetrization is 7.31D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 0.00008 0.00000 0.00003 0.00003 2.03209 R2 2.59649 0.00083 0.00000 0.00666 0.00666 2.60315 R3 2.60190 0.00023 0.00000 0.00259 0.00259 2.60449 R4 2.02198 0.00007 0.00000 0.00221 0.00230 2.02427 R5 2.02322 -0.00025 0.00000 0.00132 0.00132 2.02453 R6 4.15740 0.00212 0.00000 0.00000 0.00000 4.15740 R7 4.55936 0.00577 0.00000 0.17274 0.17274 4.73210 R8 2.02144 0.00001 0.00000 0.00014 0.00007 2.02152 R9 2.02723 0.00023 0.00000 0.00078 0.00078 2.02801 R10 4.15740 0.00212 0.00000 0.00000 0.00000 4.15740 R11 4.55936 0.00577 0.00000 0.17273 0.17274 4.73210 R12 2.03206 0.00008 0.00000 0.00003 0.00003 2.03209 R13 2.60190 0.00023 0.00000 0.00259 0.00259 2.60449 R14 2.59649 0.00083 0.00000 0.00666 0.00666 2.60315 R15 2.02723 0.00023 0.00000 0.00078 0.00078 2.02801 R16 2.02144 0.00001 0.00000 0.00014 0.00007 2.02152 R17 2.02322 -0.00025 0.00000 0.00132 0.00132 2.02453 R18 2.02198 0.00007 0.00000 0.00221 0.00230 2.02427 A1 2.07386 -0.00009 0.00000 -0.00124 -0.00140 2.07246 A2 2.06287 0.00028 0.00000 0.00034 0.00011 2.06298 A3 2.13936 -0.00076 0.00000 -0.00810 -0.01060 2.12876 A4 2.10779 -0.00040 0.00000 -0.00255 -0.00491 2.10288 A5 2.11363 -0.00009 0.00000 -0.01025 -0.01332 2.10031 A6 1.69301 0.00147 0.00000 0.02652 0.02679 1.71980 A7 2.04832 -0.00049 0.00000 -0.00898 -0.01239 2.03592 A8 1.60535 0.00210 0.00000 0.04942 0.04941 1.65476 A9 1.56409 0.00200 0.00000 0.04815 0.04843 1.61252 A10 1.34227 -0.00160 0.00000 -0.04200 -0.04178 1.30049 A11 2.12724 0.00000 0.00000 -0.01212 -0.01588 2.11136 A12 2.10527 -0.00010 0.00000 -0.00007 -0.00258 2.10269 A13 1.64315 0.00432 0.00000 0.05510 0.05545 1.69860 A14 2.03784 -0.00089 0.00000 -0.00866 -0.01094 2.02690 A15 1.53086 0.00008 0.00000 0.03968 0.04019 1.57105 A16 1.68716 0.00118 0.00000 0.02494 0.02472 1.71188 A17 1.41167 0.00025 0.00000 -0.03433 -0.03476 1.37691 A18 2.06287 0.00028 0.00000 0.00034 0.00011 2.06298 A19 2.07386 -0.00009 0.00000 -0.00124 -0.00140 2.07246 A20 2.13936 -0.00076 0.00000 -0.00810 -0.01060 2.12876 A21 1.64315 0.00432 0.00000 0.05510 0.05545 1.69860 A22 1.68716 0.00118 0.00000 0.02494 0.02472 1.71188 A23 1.53086 0.00008 0.00000 0.03969 0.04019 1.57105 A24 2.10527 -0.00010 0.00000 -0.00007 -0.00258 2.10269 A25 2.12724 0.00000 0.00000 -0.01212 -0.01588 2.11136 A26 2.03784 -0.00089 0.00000 -0.00866 -0.01094 2.02690 A27 1.41167 0.00025 0.00000 -0.03434 -0.03476 1.37691 A28 1.69301 0.00147 0.00000 0.02652 0.02679 1.71980 A29 1.56409 0.00200 0.00000 0.04815 0.04843 1.61252 A30 1.60535 0.00210 0.00000 0.04942 0.04941 1.65476 A31 2.11363 -0.00009 0.00000 -0.01025 -0.01332 2.10031 A32 2.10779 -0.00040 0.00000 -0.00255 -0.00491 2.10288 A33 2.04832 -0.00049 0.00000 -0.00898 -0.01239 2.03592 A34 1.34227 -0.00160 0.00000 -0.04200 -0.04178 1.30049 D1 0.07834 0.00248 0.00000 0.07367 0.07338 0.15172 D2 3.03979 -0.00407 0.00000 -0.07175 -0.07152 2.96827 D3 -1.60634 -0.00082 0.00000 -0.00039 -0.00062 -1.60696 D4 3.08981 -0.00273 0.00000 -0.00840 -0.00849 3.08132 D5 -0.23193 -0.00928 0.00000 -0.15383 -0.15339 -0.38531 D6 1.40513 -0.00603 0.00000 -0.08247 -0.08249 1.32264 D7 -3.08045 0.00207 0.00000 0.06548 0.06501 -3.01544 D8 -0.11593 -0.00473 0.00000 -0.07793 -0.07791 -0.19384 D9 1.63400 -0.00071 0.00000 -0.01474 -0.01455 1.61945 D10 0.19049 0.00727 0.00000 0.14717 0.14655 0.33704 D11 -3.12817 0.00047 0.00000 0.00376 0.00363 -3.12454 D12 -1.37824 0.00449 0.00000 0.06695 0.06699 -1.31125 D13 -1.34762 -0.00337 0.00000 -0.06843 -0.06846 -1.41608 D14 1.96758 0.00291 0.00000 0.07188 0.07142 2.03900 D15 0.38645 -0.00042 0.00000 -0.00760 -0.00743 0.37902 D16 -0.98508 0.00032 0.00000 0.00696 0.00757 -0.97751 D17 -3.10586 -0.00055 0.00000 -0.00688 -0.00662 -3.11248 D18 1.14088 0.00031 0.00000 -0.00290 -0.00205 1.13883 D19 -3.10267 0.00021 0.00000 -0.00165 -0.00125 -3.10392 D20 1.05973 -0.00066 0.00000 -0.01549 -0.01544 1.04430 D21 -0.97672 0.00020 0.00000 -0.01152 -0.01086 -0.98758 D22 1.13214 0.00060 0.00000 0.00512 0.00505 1.13719 D23 -0.98864 -0.00027 0.00000 -0.00873 -0.00914 -0.99778 D24 -3.02509 0.00060 0.00000 -0.00475 -0.00456 -3.02965 D25 -0.90206 0.00080 0.00000 0.01892 0.01890 -0.88316 D26 -2.01231 -0.00454 0.00000 -0.07944 -0.07889 -2.09121 D27 1.29987 0.00194 0.00000 0.05786 0.05728 1.35715 D28 -0.38114 0.00059 0.00000 0.01010 0.01008 -0.37105 D29 0.98508 -0.00032 0.00000 -0.00697 -0.00757 0.97751 D30 -1.13214 -0.00060 0.00000 -0.00512 -0.00505 -1.13719 D31 3.10267 -0.00021 0.00000 0.00165 0.00125 3.10392 D32 -1.14088 -0.00031 0.00000 0.00290 0.00205 -1.13883 D33 3.02509 -0.00060 0.00000 0.00475 0.00456 3.02965 D34 0.97672 -0.00020 0.00000 0.01151 0.01086 0.98758 D35 3.10586 0.00055 0.00000 0.00688 0.00662 3.11248 D36 0.98864 0.00027 0.00000 0.00873 0.00914 0.99778 D37 -1.05973 0.00066 0.00000 0.01549 0.01544 -1.04430 D38 0.90206 -0.00080 0.00000 -0.01892 -0.01890 0.88316 D39 -1.63400 0.00071 0.00000 0.01474 0.01455 -1.61945 D40 0.11593 0.00473 0.00000 0.07793 0.07791 0.19384 D41 3.08045 -0.00207 0.00000 -0.06548 -0.06501 3.01544 D42 1.37824 -0.00449 0.00000 -0.06695 -0.06699 1.31125 D43 3.12817 -0.00047 0.00000 -0.00376 -0.00363 3.12454 D44 -0.19049 -0.00727 0.00000 -0.14717 -0.14655 -0.33704 D45 1.60634 0.00082 0.00000 0.00039 0.00062 1.60696 D46 -3.03979 0.00407 0.00000 0.07175 0.07152 -2.96827 D47 -0.07834 -0.00248 0.00000 -0.07367 -0.07338 -0.15172 D48 -1.40513 0.00603 0.00000 0.08247 0.08249 -1.32264 D49 0.23193 0.00928 0.00000 0.15383 0.15339 0.38531 D50 -3.08981 0.00273 0.00000 0.00840 0.00849 -3.08132 D51 0.38114 -0.00059 0.00000 -0.01010 -0.01008 0.37105 D52 2.01231 0.00454 0.00000 0.07944 0.07889 2.09121 D53 -1.29987 -0.00194 0.00000 -0.05786 -0.05728 -1.35715 D54 -0.38645 0.00042 0.00000 0.00760 0.00743 -0.37902 D55 1.34762 0.00337 0.00000 0.06843 0.06846 1.41608 D56 -1.96758 -0.00291 0.00000 -0.07188 -0.07142 -2.03900 Item Value Threshold Converged? Maximum Force 0.009135 0.000450 NO RMS Force 0.002637 0.000300 NO Maximum Displacement 0.099081 0.001800 NO RMS Displacement 0.033318 0.001200 NO Predicted change in Energy=-1.016846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351104 1.187557 0.735726 2 1 0 1.372572 1.479160 0.902819 3 6 0 -0.222029 0.266138 1.584309 4 1 0 0.289119 -0.046512 2.472254 5 1 0 -1.275352 0.074788 1.543576 6 6 0 -0.246779 1.559151 -0.449172 7 1 0 -1.290710 1.394165 -0.614495 8 1 0 0.228647 2.267835 -1.099900 9 6 0 -0.351104 -1.187557 -0.735726 10 1 0 -1.372572 -1.479160 -0.902819 11 6 0 0.246779 -1.559151 0.449172 12 1 0 -0.228647 -2.267835 1.099900 13 1 0 1.290710 -1.394165 0.614495 14 6 0 0.222029 -0.266138 -1.584309 15 1 0 1.275352 -0.074788 -1.543576 16 1 0 -0.289119 0.046512 -2.472254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075337 0.000000 3 C 1.377530 2.116271 0.000000 4 H 2.131267 2.442268 1.071199 0.000000 5 H 2.129844 3.065017 1.071337 1.823383 0.000000 6 C 1.378234 2.111060 2.409884 3.376399 2.689301 7 H 2.135729 3.066356 2.692446 3.754921 2.529479 8 H 2.133429 2.437510 3.378591 4.256776 3.749591 9 C 2.880874 3.573131 2.740886 3.464536 2.764592 10 H 3.573131 4.421289 3.248941 4.025520 2.899837 11 C 2.763585 3.271779 2.199999 2.526407 2.486837 12 H 3.522566 4.079548 2.579867 2.661900 2.603906 13 H 2.750063 2.888914 2.446533 2.504121 3.099305 14 C 2.740886 3.248941 3.243555 4.063058 3.484544 15 H 2.764592 2.899837 3.484544 4.135257 4.007365 16 H 3.464536 4.025520 4.063058 4.979074 4.135257 6 7 8 9 10 6 C 0.000000 7 H 1.069740 0.000000 8 H 1.073178 1.818616 0.000000 9 C 2.763585 2.750063 3.522566 0.000000 10 H 3.271779 2.888914 4.079548 1.075337 0.000000 11 C 3.282442 3.495330 4.128653 1.378234 2.111060 12 H 4.128653 4.180595 5.061674 2.133429 2.437510 13 H 3.495330 3.993611 4.180595 2.135729 3.066356 14 C 2.199999 2.446533 2.579867 1.377530 2.116271 15 H 2.486837 3.099305 2.603906 2.129844 3.065017 16 H 2.526407 2.504121 2.661900 2.131267 2.442268 11 12 13 14 15 11 C 0.000000 12 H 1.073178 0.000000 13 H 1.069740 1.818616 0.000000 14 C 2.409884 3.378591 2.692446 0.000000 15 H 2.689301 3.749591 2.529479 1.071337 0.000000 16 H 3.376399 4.256776 3.754921 1.071199 1.823383 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 0.351104 1.187557 0.735726 2 1 0 1.372572 1.479160 0.902819 3 6 0 -0.222029 0.266138 1.584309 4 1 0 0.289119 -0.046512 2.472254 5 1 0 -1.275352 0.074788 1.543576 6 6 0 -0.246779 1.559151 -0.449172 7 1 0 -1.290710 1.394165 -0.614495 8 1 0 0.228647 2.267835 -1.099900 9 6 0 -0.351104 -1.187557 -0.735726 10 1 0 -1.372572 -1.479160 -0.902819 11 6 0 0.246779 -1.559151 0.449172 12 1 0 -0.228647 -2.267835 1.099900 13 1 0 1.290710 -1.394165 0.614495 14 6 0 0.222029 -0.266138 -1.584309 15 1 0 1.275352 -0.074788 -1.543576 16 1 0 -0.289119 0.046512 -2.472254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686211 3.7543188 2.3763850 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 229.0785353604 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= 7.33D-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_part2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000659 0.000610 -0.000312 Ang= -0.11 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) = -231.611832461 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 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 -0.006488473 0.011124948 0.006714117 2 1 0.000234584 -0.000420296 0.000207209 3 6 0.006823818 -0.015103832 -0.009894812 4 1 -0.002026660 0.003273514 0.004287871 5 1 -0.000754659 0.002924081 0.003359174 6 6 0.008554696 -0.016556062 -0.008576995 7 1 -0.002823447 0.005609724 0.003659112 8 1 -0.001217954 0.001706028 0.000515412 9 6 0.006488473 -0.011124948 -0.006714117 10 1 -0.000234584 0.000420296 -0.000207209 11 6 -0.008554696 0.016556062 0.008576995 12 1 0.001217954 -0.001706028 -0.000515412 13 1 0.002823447 -0.005609724 -0.003659112 14 6 -0.006823818 0.015103832 0.009894812 15 1 0.000754659 -0.002924081 -0.003359174 16 1 0.002026660 -0.003273514 -0.004287871 ------------------------------------------------------------------- Cartesian Forces: Max 0.016556062 RMS 0.006818387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565186 RMS 0.001420535 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 --- 0.00617 0.01146 0.01160 0.01403 0.01551 Eigenvalues --- 0.01629 0.02123 0.02547 0.02750 0.02933 Eigenvalues --- 0.03133 0.03331 0.03879 0.04892 0.05213 Eigenvalues --- 0.05623 0.05939 0.06162 0.06192 0.06746 Eigenvalues --- 0.06751 0.08449 0.12916 0.14283 0.14566 Eigenvalues --- 0.15701 0.30239 0.34260 0.34924 0.35192 Eigenvalues --- 0.37203 0.38921 0.38999 0.39753 0.39796 Eigenvalues --- 0.40381 0.40384 0.42523 0.48668 0.53626 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 D34 D21 D33 1 -0.41094 0.41094 -0.18369 -0.18369 -0.17799 D24 D37 D20 D36 D23 1 -0.17799 -0.16724 -0.16724 -0.16155 -0.16155 RFO step: Lambda0=6.172609567D-03 Lambda=-5.33302496D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.02558687 RMS(Int)= 0.00087524 Iteration 2 RMS(Cart)= 0.00059050 RMS(Int)= 0.00065408 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00065408 Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001792 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001815 ClnCor: largest displacement from symmetrization is 2.38D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03209 0.00014 0.00000 0.00095 0.00095 2.03304 R2 2.60315 0.00080 0.00000 0.00518 0.00518 2.60834 R3 2.60449 0.00095 0.00000 0.00325 0.00325 2.60773 R4 2.02427 0.00065 0.00000 0.00366 0.00367 2.02794 R5 2.02453 0.00009 0.00000 0.00195 0.00195 2.02648 R6 4.15740 -0.00457 0.00000 0.00000 0.00000 4.15740 R7 4.73210 0.00180 0.00000 0.18252 0.18281 4.91491 R8 2.02152 0.00078 0.00000 0.00349 0.00342 2.02494 R9 2.02801 0.00027 0.00000 0.00106 0.00106 2.02908 R10 4.15740 -0.00457 0.00000 0.00000 0.00000 4.15740 R11 4.73210 0.00180 0.00000 0.18252 0.18281 4.91491 R12 2.03209 0.00014 0.00000 0.00095 0.00095 2.03304 R13 2.60449 0.00095 0.00000 0.00325 0.00325 2.60773 R14 2.60315 0.00080 0.00000 0.00518 0.00518 2.60834 R15 2.02801 0.00027 0.00000 0.00106 0.00106 2.02908 R16 2.02152 0.00078 0.00000 0.00349 0.00342 2.02494 R17 2.02453 0.00009 0.00000 0.00195 0.00195 2.02648 R18 2.02427 0.00065 0.00000 0.00366 0.00367 2.02794 A1 2.07246 -0.00062 0.00000 -0.00915 -0.00911 2.06335 A2 2.06298 0.00015 0.00000 -0.00045 -0.00058 2.06239 A3 2.12876 0.00011 0.00000 0.00081 -0.00015 2.12861 A4 2.10288 -0.00011 0.00000 -0.00558 -0.00717 2.09571 A5 2.10031 -0.00010 0.00000 -0.00400 -0.00534 2.09496 A6 1.71980 0.00037 0.00000 0.01370 0.01368 1.73349 A7 2.03592 -0.00074 0.00000 -0.01950 -0.02131 2.01461 A8 1.65476 0.00188 0.00000 0.05267 0.05278 1.70754 A9 1.61252 0.00076 0.00000 0.02575 0.02596 1.63848 A10 1.30049 -0.00170 0.00000 -0.04157 -0.04166 1.25883 A11 2.11136 -0.00071 0.00000 -0.01725 -0.01938 2.09198 A12 2.10269 0.00023 0.00000 -0.00081 -0.00225 2.10044 A13 1.69860 0.00171 0.00000 0.03424 0.03429 1.73289 A14 2.02690 -0.00058 0.00000 -0.01181 -0.01352 2.01338 A15 1.57105 0.00116 0.00000 0.04487 0.04527 1.61632 A16 1.71188 0.00044 0.00000 0.01646 0.01654 1.72842 A17 1.37691 -0.00118 0.00000 -0.03687 -0.03734 1.33957 A18 2.06298 0.00015 0.00000 -0.00045 -0.00058 2.06239 A19 2.07246 -0.00062 0.00000 -0.00915 -0.00911 2.06335 A20 2.12876 0.00011 0.00000 0.00081 -0.00015 2.12861 A21 1.69860 0.00171 0.00000 0.03424 0.03429 1.73289 A22 1.71188 0.00044 0.00000 0.01646 0.01654 1.72842 A23 1.57105 0.00116 0.00000 0.04487 0.04527 1.61632 A24 2.10269 0.00023 0.00000 -0.00081 -0.00225 2.10044 A25 2.11136 -0.00071 0.00000 -0.01725 -0.01938 2.09198 A26 2.02690 -0.00058 0.00000 -0.01181 -0.01352 2.01338 A27 1.37691 -0.00118 0.00000 -0.03687 -0.03734 1.33957 A28 1.71980 0.00037 0.00000 0.01370 0.01368 1.73349 A29 1.61252 0.00076 0.00000 0.02575 0.02596 1.63848 A30 1.65476 0.00188 0.00000 0.05267 0.05278 1.70754 A31 2.10031 -0.00010 0.00000 -0.00400 -0.00534 2.09496 A32 2.10288 -0.00011 0.00000 -0.00559 -0.00717 2.09571 A33 2.03592 -0.00074 0.00000 -0.01950 -0.02131 2.01461 A34 1.30049 -0.00170 0.00000 -0.04157 -0.04166 1.25883 D1 0.15172 0.00200 0.00000 0.06698 0.06663 0.21835 D2 2.96827 -0.00155 0.00000 -0.04072 -0.04080 2.92747 D3 -1.60696 -0.00044 0.00000 -0.00283 -0.00301 -1.60997 D4 3.08132 0.00007 0.00000 0.01846 0.01816 3.09948 D5 -0.38531 -0.00348 0.00000 -0.08924 -0.08927 -0.47459 D6 1.32264 -0.00238 0.00000 -0.05136 -0.05148 1.27116 D7 -3.01544 0.00193 0.00000 0.06174 0.06106 -2.95437 D8 -0.19384 -0.00206 0.00000 -0.05036 -0.05038 -0.24421 D9 1.61945 -0.00037 0.00000 -0.00910 -0.00902 1.61043 D10 0.33704 0.00394 0.00000 0.11103 0.11050 0.44754 D11 -3.12454 -0.00004 0.00000 -0.00107 -0.00094 -3.12548 D12 -1.31125 0.00165 0.00000 0.04018 0.04041 -1.27084 D13 -1.41608 -0.00136 0.00000 -0.05696 -0.05664 -1.47272 D14 2.03900 0.00195 0.00000 0.04423 0.04333 2.08233 D15 0.37902 0.00022 0.00000 -0.00919 -0.00898 0.37004 D16 -0.97751 0.00067 0.00000 0.01352 0.01369 -0.96382 D17 -3.11248 -0.00011 0.00000 0.00184 0.00224 -3.11024 D18 1.13883 0.00026 0.00000 0.00551 0.00623 1.14506 D19 -3.10392 0.00028 0.00000 0.00458 0.00453 -3.09939 D20 1.04430 -0.00050 0.00000 -0.00711 -0.00691 1.03738 D21 -0.98758 -0.00013 0.00000 -0.00343 -0.00293 -0.99051 D22 1.13719 0.00077 0.00000 0.01652 0.01603 1.15322 D23 -0.99778 -0.00001 0.00000 0.00483 0.00458 -0.99320 D24 -3.02965 0.00036 0.00000 0.00851 0.00856 -3.02109 D25 -0.88316 0.00104 0.00000 0.02678 0.02645 -0.85672 D26 -2.09121 -0.00268 0.00000 -0.05340 -0.05250 -2.14371 D27 1.35715 0.00099 0.00000 0.05207 0.05155 1.40870 D28 -0.37105 -0.00004 0.00000 0.01233 0.01221 -0.35884 D29 0.97751 -0.00067 0.00000 -0.01352 -0.01369 0.96382 D30 -1.13719 -0.00077 0.00000 -0.01652 -0.01603 -1.15322 D31 3.10392 -0.00028 0.00000 -0.00458 -0.00453 3.09939 D32 -1.13883 -0.00026 0.00000 -0.00551 -0.00623 -1.14506 D33 3.02965 -0.00036 0.00000 -0.00851 -0.00856 3.02109 D34 0.98758 0.00013 0.00000 0.00343 0.00293 0.99051 D35 3.11248 0.00011 0.00000 -0.00184 -0.00224 3.11024 D36 0.99778 0.00001 0.00000 -0.00483 -0.00458 0.99320 D37 -1.04430 0.00050 0.00000 0.00711 0.00691 -1.03738 D38 0.88316 -0.00104 0.00000 -0.02678 -0.02645 0.85672 D39 -1.61945 0.00037 0.00000 0.00910 0.00902 -1.61043 D40 0.19384 0.00206 0.00000 0.05036 0.05038 0.24421 D41 3.01544 -0.00193 0.00000 -0.06174 -0.06106 2.95437 D42 1.31125 -0.00165 0.00000 -0.04018 -0.04041 1.27084 D43 3.12454 0.00004 0.00000 0.00107 0.00094 3.12548 D44 -0.33704 -0.00394 0.00000 -0.11103 -0.11050 -0.44754 D45 1.60696 0.00044 0.00000 0.00283 0.00301 1.60997 D46 -2.96827 0.00155 0.00000 0.04072 0.04080 -2.92747 D47 -0.15172 -0.00200 0.00000 -0.06698 -0.06663 -0.21835 D48 -1.32264 0.00238 0.00000 0.05136 0.05148 -1.27116 D49 0.38531 0.00348 0.00000 0.08924 0.08927 0.47459 D50 -3.08132 -0.00007 0.00000 -0.01846 -0.01816 -3.09948 D51 0.37105 0.00004 0.00000 -0.01233 -0.01221 0.35884 D52 2.09121 0.00268 0.00000 0.05340 0.05250 2.14371 D53 -1.35715 -0.00099 0.00000 -0.05207 -0.05155 -1.40870 D54 -0.37902 -0.00022 0.00000 0.00919 0.00898 -0.37004 D55 1.41608 0.00136 0.00000 0.05696 0.05664 1.47272 D56 -2.03900 -0.00195 0.00000 -0.04423 -0.04333 -2.08233 Item Value Threshold Converged? Maximum Force 0.003781 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.077483 0.001800 NO RMS Displacement 0.025634 0.001200 NO Predicted change in Energy=-3.159663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341795 1.208530 0.756156 2 1 0 1.362744 1.500615 0.928726 3 6 0 -0.218585 0.267132 1.595737 4 1 0 0.279277 -0.005510 2.506467 5 1 0 -1.277339 0.097428 1.581139 6 6 0 -0.239606 1.552437 -0.447162 7 1 0 -1.295557 1.431475 -0.583382 8 1 0 0.226542 2.277647 -1.087236 9 6 0 -0.341795 -1.208530 -0.756156 10 1 0 -1.362744 -1.500615 -0.928726 11 6 0 0.239606 -1.552437 0.447162 12 1 0 -0.226542 -2.277647 1.087236 13 1 0 1.295557 -1.431475 0.583382 14 6 0 0.218585 -0.267132 -1.595737 15 1 0 1.277339 -0.097428 -1.581139 16 1 0 -0.279277 0.005510 -2.506467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.380273 2.113525 0.000000 4 H 2.131054 2.435484 1.073140 0.000000 5 H 2.129962 3.060165 1.072367 1.813803 0.000000 6 C 1.379954 2.112647 2.413688 3.379403 2.703320 7 H 2.127202 3.059055 2.695204 3.753957 2.542668 8 H 2.134101 2.441073 3.382108 4.257968 3.759685 9 C 2.931989 3.617147 2.779237 3.532378 2.836144 10 H 3.617147 4.459350 3.287392 4.090492 2.976652 11 C 2.780083 3.288537 2.199999 2.575907 2.511788 12 H 3.547683 4.101978 2.595099 2.726294 2.643690 13 H 2.812320 2.953122 2.490534 2.600858 3.154815 14 C 2.779237 3.287392 3.265282 4.110987 3.530331 15 H 2.836144 2.976652 3.530331 4.208693 4.069931 16 H 3.532378 4.090492 4.110987 5.043968 4.208693 6 7 8 9 10 6 C 0.000000 7 H 1.071551 0.000000 8 H 1.073741 1.812916 0.000000 9 C 2.780083 2.812320 3.547683 0.000000 10 H 3.288537 2.953122 4.101978 1.075840 0.000000 11 C 3.266451 3.510339 4.126026 1.379954 2.112647 12 H 4.126026 4.206108 5.067970 2.134101 2.441073 13 H 3.510339 4.033819 4.206108 2.127202 3.059055 14 C 2.199999 2.490534 2.595099 1.380273 2.113525 15 H 2.511788 3.154815 2.643690 2.129962 3.060165 16 H 2.575907 2.600858 2.726294 2.131054 2.435484 11 12 13 14 15 11 C 0.000000 12 H 1.073741 0.000000 13 H 1.071551 1.812916 0.000000 14 C 2.413688 3.382108 2.695204 0.000000 15 H 2.703320 3.759685 2.542668 1.072367 0.000000 16 H 3.379403 4.257968 3.753957 1.073140 1.813803 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 0.341795 1.208530 0.756156 2 1 0 1.362744 1.500615 0.928726 3 6 0 -0.218585 0.267132 1.595737 4 1 0 0.279277 -0.005510 2.506467 5 1 0 -1.277339 0.097428 1.581139 6 6 0 -0.239606 1.552437 -0.447162 7 1 0 -1.295557 1.431475 -0.583382 8 1 0 0.226542 2.277647 -1.087236 9 6 0 -0.341795 -1.208530 -0.756156 10 1 0 -1.362744 -1.500615 -0.928726 11 6 0 0.239606 -1.552437 0.447162 12 1 0 -0.226542 -2.277647 1.087236 13 1 0 1.295557 -1.431475 0.583382 14 6 0 0.218585 -0.267132 -1.595737 15 1 0 1.277339 -0.097428 -1.581139 16 1 0 -0.279277 0.005510 -2.506467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5662163 3.6834446 2.3405877 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 228.0645753297 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= 7.62D-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_part2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000410 0.000557 -0.000470 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) = -231.614954047 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0020 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 -0.000998167 0.002417796 0.001518556 2 1 0.000083318 -0.000107205 -0.000021338 3 6 0.003607820 -0.010954493 -0.006900226 4 1 -0.000601504 0.000976736 0.001443486 5 1 -0.000198758 0.000449466 0.000484462 6 6 0.003352545 -0.011182955 -0.006592753 7 1 -0.001112103 0.001761107 0.000673565 8 1 -0.000096378 0.000389520 0.000100173 9 6 0.000998167 -0.002417796 -0.001518556 10 1 -0.000083318 0.000107205 0.000021338 11 6 -0.003352545 0.011182955 0.006592753 12 1 0.000096378 -0.000389520 -0.000100173 13 1 0.001112103 -0.001761107 -0.000673565 14 6 -0.003607820 0.010954493 0.006900226 15 1 0.000198758 -0.000449466 -0.000484462 16 1 0.000601504 -0.000976736 -0.001443486 ------------------------------------------------------------------- Cartesian Forces: Max 0.011182955 RMS 0.003970719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007747489 RMS 0.001267315 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 --- 0.00614 0.01150 0.01200 0.01400 0.01551 Eigenvalues --- 0.01625 0.02105 0.02524 0.02741 0.02937 Eigenvalues --- 0.03119 0.03315 0.03862 0.04822 0.05153 Eigenvalues --- 0.05563 0.05848 0.06075 0.06108 0.06647 Eigenvalues --- 0.06662 0.08406 0.12791 0.14110 0.14375 Eigenvalues --- 0.15575 0.30236 0.34242 0.34902 0.35014 Eigenvalues --- 0.36990 0.38892 0.38998 0.39750 0.39794 Eigenvalues --- 0.40379 0.40382 0.42413 0.48659 0.53635 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 D34 D21 D33 1 0.40786 -0.40786 -0.18394 -0.18394 -0.17904 D24 D37 D20 D36 D23 1 -0.17904 -0.16757 -0.16757 -0.16268 -0.16268 RFO step: Lambda0=6.135235882D-03 Lambda=-4.34383974D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00895354 RMS(Int)= 0.00012191 Iteration 2 RMS(Cart)= 0.00008868 RMS(Int)= 0.00006928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006928 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000086 ClnCor: largest displacement from symmetrization is 9.37D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00005 0.00000 0.00030 0.00030 2.03335 R2 2.60834 0.00044 0.00000 0.00209 0.00209 2.61043 R3 2.60773 0.00074 0.00000 0.00237 0.00237 2.61010 R4 2.02794 0.00083 0.00000 0.00184 0.00183 2.02977 R5 2.02648 0.00012 0.00000 0.00084 0.00084 2.02732 R6 4.15740 -0.00775 0.00000 0.00000 0.00000 4.15740 R7 4.91491 -0.00160 0.00000 0.07606 0.07605 4.99096 R8 2.02494 0.00082 0.00000 0.00239 0.00239 2.02732 R9 2.02908 0.00016 0.00000 0.00087 0.00087 2.02994 R10 4.15740 -0.00775 0.00000 0.00000 0.00000 4.15740 R11 4.91491 -0.00160 0.00000 0.07606 0.07605 4.99096 R12 2.03304 0.00005 0.00000 0.00030 0.00030 2.03335 R13 2.60773 0.00074 0.00000 0.00237 0.00237 2.61010 R14 2.60834 0.00044 0.00000 0.00209 0.00209 2.61043 R15 2.02908 0.00016 0.00000 0.00087 0.00087 2.02994 R16 2.02494 0.00082 0.00000 0.00239 0.00239 2.02732 R17 2.02648 0.00012 0.00000 0.00084 0.00084 2.02732 R18 2.02794 0.00083 0.00000 0.00184 0.00183 2.02977 A1 2.06335 -0.00029 0.00000 -0.00272 -0.00273 2.06062 A2 2.06239 0.00012 0.00000 -0.00067 -0.00068 2.06171 A3 2.12861 0.00014 0.00000 0.00053 0.00048 2.12909 A4 2.09571 -0.00009 0.00000 -0.00211 -0.00237 2.09335 A5 2.09496 -0.00003 0.00000 -0.00310 -0.00320 2.09176 A6 1.73349 -0.00011 0.00000 0.00486 0.00485 1.73834 A7 2.01461 -0.00039 0.00000 -0.00729 -0.00744 2.00718 A8 1.70754 0.00139 0.00000 0.02270 0.02272 1.73026 A9 1.63848 -0.00005 0.00000 0.00240 0.00244 1.64092 A10 1.25883 -0.00144 0.00000 -0.01694 -0.01699 1.24185 A11 2.09198 -0.00048 0.00000 -0.00214 -0.00234 2.08963 A12 2.10044 -0.00003 0.00000 -0.00390 -0.00400 2.09644 A13 1.73289 0.00025 0.00000 0.00722 0.00720 1.74009 A14 2.01338 -0.00015 0.00000 -0.00623 -0.00641 2.00697 A15 1.61632 0.00132 0.00000 0.01920 0.01921 1.63552 A16 1.72842 0.00002 0.00000 0.00335 0.00341 1.73183 A17 1.33957 -0.00147 0.00000 -0.01510 -0.01517 1.32440 A18 2.06239 0.00012 0.00000 -0.00067 -0.00068 2.06171 A19 2.06335 -0.00029 0.00000 -0.00272 -0.00273 2.06062 A20 2.12861 0.00014 0.00000 0.00053 0.00048 2.12909 A21 1.73289 0.00025 0.00000 0.00722 0.00720 1.74009 A22 1.72842 0.00002 0.00000 0.00335 0.00341 1.73183 A23 1.61632 0.00132 0.00000 0.01920 0.01921 1.63552 A24 2.10044 -0.00003 0.00000 -0.00390 -0.00400 2.09644 A25 2.09198 -0.00048 0.00000 -0.00214 -0.00234 2.08963 A26 2.01338 -0.00015 0.00000 -0.00623 -0.00641 2.00697 A27 1.33957 -0.00147 0.00000 -0.01510 -0.01517 1.32440 A28 1.73349 -0.00011 0.00000 0.00486 0.00485 1.73834 A29 1.63848 -0.00005 0.00000 0.00240 0.00244 1.64092 A30 1.70754 0.00139 0.00000 0.02270 0.02272 1.73026 A31 2.09496 -0.00003 0.00000 -0.00310 -0.00320 2.09176 A32 2.09571 -0.00009 0.00000 -0.00210 -0.00237 2.09335 A33 2.01461 -0.00039 0.00000 -0.00729 -0.00744 2.00718 A34 1.25883 -0.00144 0.00000 -0.01694 -0.01699 1.24185 D1 0.21835 0.00142 0.00000 0.02998 0.02996 0.24831 D2 2.92747 0.00000 0.00000 -0.00470 -0.00470 2.92277 D3 -1.60997 -0.00014 0.00000 0.00030 0.00030 -1.60967 D4 3.09948 0.00128 0.00000 0.01716 0.01715 3.11664 D5 -0.47459 -0.00014 0.00000 -0.01752 -0.01751 -0.49209 D6 1.27116 -0.00028 0.00000 -0.01252 -0.01251 1.25865 D7 -2.95437 0.00148 0.00000 0.02464 0.02462 -2.92976 D8 -0.24421 -0.00029 0.00000 -0.00931 -0.00930 -0.25352 D9 1.61043 -0.00011 0.00000 -0.00184 -0.00184 1.60858 D10 0.44754 0.00168 0.00000 0.03775 0.03772 0.48527 D11 -3.12548 -0.00009 0.00000 0.00379 0.00380 -3.12168 D12 -1.27084 0.00009 0.00000 0.01126 0.01126 -1.25958 D13 -1.47272 -0.00022 0.00000 -0.02394 -0.02390 -1.49662 D14 2.08233 0.00105 0.00000 0.00829 0.00822 2.09055 D15 0.37004 0.00050 0.00000 -0.00426 -0.00420 0.36584 D16 -0.96382 0.00019 0.00000 0.00434 0.00436 -0.95946 D17 -3.11024 0.00014 0.00000 0.00532 0.00540 -3.10484 D18 1.14506 0.00003 0.00000 0.00741 0.00752 1.15258 D19 -3.09939 -0.00008 0.00000 -0.00114 -0.00117 -3.10056 D20 1.03738 -0.00014 0.00000 -0.00016 -0.00014 1.03725 D21 -0.99051 -0.00024 0.00000 0.00193 0.00198 -0.98852 D22 1.15322 0.00013 0.00000 0.00258 0.00252 1.15574 D23 -0.99320 0.00007 0.00000 0.00356 0.00356 -0.98964 D24 -3.02109 -0.00004 0.00000 0.00566 0.00568 -3.01541 D25 -0.85672 0.00095 0.00000 0.01353 0.01341 -0.84331 D26 -2.14371 -0.00139 0.00000 -0.01374 -0.01374 -2.15745 D27 1.40870 0.00026 0.00000 0.01809 0.01800 1.42670 D28 -0.35884 -0.00039 0.00000 0.00578 0.00575 -0.35310 D29 0.96382 -0.00019 0.00000 -0.00434 -0.00436 0.95946 D30 -1.15322 -0.00013 0.00000 -0.00258 -0.00252 -1.15574 D31 3.09939 0.00008 0.00000 0.00114 0.00117 3.10056 D32 -1.14506 -0.00003 0.00000 -0.00741 -0.00752 -1.15258 D33 3.02109 0.00004 0.00000 -0.00566 -0.00568 3.01541 D34 0.99051 0.00024 0.00000 -0.00193 -0.00198 0.98852 D35 3.11024 -0.00014 0.00000 -0.00532 -0.00540 3.10484 D36 0.99320 -0.00007 0.00000 -0.00356 -0.00356 0.98964 D37 -1.03738 0.00014 0.00000 0.00016 0.00014 -1.03725 D38 0.85672 -0.00095 0.00000 -0.01353 -0.01341 0.84331 D39 -1.61043 0.00011 0.00000 0.00184 0.00184 -1.60858 D40 0.24421 0.00029 0.00000 0.00931 0.00930 0.25352 D41 2.95437 -0.00148 0.00000 -0.02464 -0.02462 2.92976 D42 1.27084 -0.00009 0.00000 -0.01126 -0.01126 1.25958 D43 3.12548 0.00009 0.00000 -0.00380 -0.00380 3.12168 D44 -0.44754 -0.00168 0.00000 -0.03775 -0.03772 -0.48527 D45 1.60997 0.00014 0.00000 -0.00030 -0.00030 1.60967 D46 -2.92747 0.00000 0.00000 0.00470 0.00470 -2.92277 D47 -0.21835 -0.00142 0.00000 -0.02998 -0.02996 -0.24831 D48 -1.27116 0.00028 0.00000 0.01252 0.01251 -1.25865 D49 0.47459 0.00014 0.00000 0.01752 0.01751 0.49209 D50 -3.09948 -0.00128 0.00000 -0.01716 -0.01715 -3.11664 D51 0.35884 0.00039 0.00000 -0.00578 -0.00575 0.35310 D52 2.14371 0.00139 0.00000 0.01374 0.01374 2.15745 D53 -1.40870 -0.00026 0.00000 -0.01809 -0.01800 -1.42670 D54 -0.37004 -0.00050 0.00000 0.00426 0.00420 -0.36584 D55 1.47272 0.00022 0.00000 0.02394 0.02390 1.49662 D56 -2.08233 -0.00105 0.00000 -0.00829 -0.00822 -2.09055 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.038526 0.001800 NO RMS Displacement 0.008956 0.001200 NO Predicted change in Energy=-2.230743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339106 1.214091 0.760910 2 1 0 1.360059 1.506675 0.933609 3 6 0 -0.215755 0.265908 1.598336 4 1 0 0.274543 0.011611 2.519559 5 1 0 -1.275340 0.098338 1.587330 6 6 0 -0.239822 1.552341 -0.446633 7 1 0 -1.300190 1.451862 -0.574894 8 1 0 0.227267 2.280866 -1.083016 9 6 0 -0.339106 -1.214091 -0.760910 10 1 0 -1.360059 -1.506675 -0.933609 11 6 0 0.239822 -1.552341 0.446633 12 1 0 -0.227267 -2.280866 1.083016 13 1 0 1.300190 -1.451862 0.574894 14 6 0 0.215755 -0.265908 -1.598336 15 1 0 1.275340 -0.098338 -1.587330 16 1 0 -0.274543 -0.011611 -2.519559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381378 2.112949 0.000000 4 H 2.131425 2.434913 1.074109 0.000000 5 H 2.129392 3.058773 1.072810 1.810720 0.000000 6 C 1.381206 2.113473 2.416069 3.381821 2.706184 7 H 2.127956 3.058678 2.702853 3.758955 2.551050 8 H 2.133209 2.439132 3.383190 4.257969 3.761915 9 C 2.944823 3.627827 2.787770 3.555332 2.848375 10 H 3.627827 4.468313 3.295790 4.111141 2.989712 11 C 2.785997 3.293882 2.200000 2.596955 2.514288 12 H 3.555174 4.109428 2.598412 2.751530 2.648283 13 H 2.839999 2.980806 2.509234 2.641103 3.171987 14 C 2.787770 3.295790 3.269212 4.127655 3.536171 15 H 2.848375 2.989712 3.536171 4.228501 4.077145 16 H 3.555332 4.111141 4.127655 5.068998 4.228501 6 7 8 9 10 6 C 0.000000 7 H 1.072813 0.000000 8 H 1.074199 1.810680 0.000000 9 C 2.785997 2.839999 3.555174 0.000000 10 H 3.293882 2.980806 4.109428 1.076000 0.000000 11 C 3.266043 3.527094 4.127162 1.381206 2.113473 12 H 4.127162 4.222924 5.070276 2.133209 2.439132 13 H 3.527094 4.063939 4.222924 2.127956 3.058678 14 C 2.200000 2.509234 2.598412 1.381378 2.112949 15 H 2.514288 3.171987 2.648283 2.129392 3.058773 16 H 2.596955 2.641103 2.751530 2.131425 2.434913 11 12 13 14 15 11 C 0.000000 12 H 1.074199 0.000000 13 H 1.072813 1.810680 0.000000 14 C 2.416069 3.383190 2.702853 0.000000 15 H 2.706184 3.761915 2.551050 1.072810 0.000000 16 H 3.381821 4.257969 3.758955 1.074109 1.810720 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 0.339106 1.214091 0.760910 2 1 0 1.360059 1.506675 0.933609 3 6 0 -0.215755 0.265908 1.598336 4 1 0 0.274543 0.011611 2.519559 5 1 0 -1.275340 0.098338 1.587330 6 6 0 -0.239822 1.552341 -0.446633 7 1 0 -1.300190 1.451862 -0.574894 8 1 0 0.227267 2.280866 -1.083016 9 6 0 -0.339106 -1.214091 -0.760910 10 1 0 -1.360059 -1.506675 -0.933609 11 6 0 0.239822 -1.552341 0.446633 12 1 0 -0.227267 -2.280866 1.083016 13 1 0 1.300190 -1.451862 0.574894 14 6 0 0.215755 -0.265908 -1.598336 15 1 0 1.275340 -0.098338 -1.587330 16 1 0 -0.274543 -0.011611 -2.519559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618923 3.6636611 2.3298006 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 227.7213927763 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= 7.76D-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_part2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 -0.000130 -0.000325 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (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) = -231.615181280 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0022 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 -0.000003842 0.000004420 -0.000024571 2 1 -0.000002175 0.000026536 -0.000061732 3 6 0.002494216 -0.009247978 -0.005963823 4 1 -0.000043688 -0.000060436 0.000171384 5 1 -0.000039879 -0.000046667 -0.000147471 6 6 0.002141801 -0.009434460 -0.005964660 7 1 -0.000105087 0.000191892 0.000058499 8 1 0.000113575 -0.000029694 0.000022547 9 6 0.000003842 -0.000004420 0.000024571 10 1 0.000002175 -0.000026536 0.000061732 11 6 -0.002141801 0.009434460 0.005964660 12 1 -0.000113575 0.000029694 -0.000022547 13 1 0.000105087 -0.000191892 -0.000058499 14 6 -0.002494216 0.009247978 0.005963823 15 1 0.000039879 0.000046667 0.000147471 16 1 0.000043688 0.000060436 -0.000171384 ------------------------------------------------------------------- Cartesian Forces: Max 0.009434460 RMS 0.003269927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008384187 RMS 0.001328083 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00611 0.01150 0.01167 0.01356 0.01550 Eigenvalues --- 0.01622 0.02098 0.02506 0.02740 0.02955 Eigenvalues --- 0.03113 0.03349 0.03855 0.04797 0.05128 Eigenvalues --- 0.05538 0.05810 0.06042 0.06080 0.06609 Eigenvalues --- 0.06626 0.08394 0.12751 0.14058 0.14320 Eigenvalues --- 0.15538 0.30225 0.34230 0.34891 0.34924 Eigenvalues --- 0.36862 0.38877 0.38997 0.39748 0.39792 Eigenvalues --- 0.40378 0.40382 0.42372 0.48656 0.53633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 D34 D21 D33 1 -0.40706 0.40706 -0.18391 -0.18391 -0.17914 D24 D37 D20 D36 D23 1 -0.17914 -0.16754 -0.16754 -0.16278 -0.16278 RFO step: Lambda0=6.110947474D-03 Lambda=-6.49927952D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129310 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 7.08D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.61043 -0.00001 0.00000 -0.00006 -0.00006 2.61037 R3 2.61010 0.00000 0.00000 0.00015 0.00015 2.61025 R4 2.02977 0.00070 0.00000 0.00028 0.00028 2.03005 R5 2.02732 0.00005 0.00000 0.00017 0.00017 2.02749 R6 4.15740 -0.00838 0.00000 0.00000 0.00000 4.15740 R7 4.99096 -0.00275 0.00000 0.00702 0.00702 4.99798 R8 2.02732 0.00037 0.00000 0.00026 0.00026 2.02758 R9 2.02994 0.00002 0.00000 0.00009 0.00009 2.03003 R10 4.15740 -0.00838 0.00000 0.00000 0.00000 4.15740 R11 4.99096 -0.00275 0.00000 0.00702 0.00702 4.99798 R12 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.61010 0.00000 0.00000 0.00015 0.00015 2.61025 R14 2.61043 -0.00001 0.00000 -0.00006 -0.00006 2.61037 R15 2.02994 0.00002 0.00000 0.00009 0.00009 2.03003 R16 2.02732 0.00037 0.00000 0.00026 0.00026 2.02758 R17 2.02732 0.00005 0.00000 0.00017 0.00017 2.02749 R18 2.02977 0.00070 0.00000 0.00028 0.00028 2.03005 A1 2.06062 -0.00018 0.00000 0.00045 0.00045 2.06107 A2 2.06171 0.00005 0.00000 -0.00040 -0.00040 2.06131 A3 2.12909 0.00019 0.00000 -0.00018 -0.00018 2.12891 A4 2.09335 -0.00011 0.00000 0.00144 0.00144 2.09479 A5 2.09176 0.00008 0.00000 -0.00112 -0.00112 2.09064 A6 1.73834 -0.00031 0.00000 0.00047 0.00047 1.73881 A7 2.00718 -0.00025 0.00000 -0.00005 -0.00005 2.00712 A8 1.73026 0.00114 0.00000 0.00030 0.00029 1.73056 A9 1.64092 -0.00018 0.00000 -0.00150 -0.00149 1.63942 A10 1.24185 -0.00132 0.00000 -0.00042 -0.00042 1.24142 A11 2.08963 -0.00062 0.00000 0.00037 0.00036 2.09000 A12 2.09644 0.00003 0.00000 -0.00110 -0.00110 2.09534 A13 1.74009 -0.00004 0.00000 -0.00056 -0.00056 1.73952 A14 2.00697 0.00010 0.00000 0.00007 0.00007 2.00704 A15 1.63552 0.00128 0.00000 0.00308 0.00308 1.63860 A16 1.73183 -0.00014 0.00000 -0.00086 -0.00086 1.73097 A17 1.32440 -0.00144 0.00000 -0.00291 -0.00291 1.32149 A18 2.06171 0.00005 0.00000 -0.00040 -0.00040 2.06131 A19 2.06062 -0.00018 0.00000 0.00045 0.00045 2.06107 A20 2.12909 0.00019 0.00000 -0.00018 -0.00018 2.12891 A21 1.74009 -0.00004 0.00000 -0.00056 -0.00056 1.73952 A22 1.73183 -0.00014 0.00000 -0.00086 -0.00086 1.73097 A23 1.63552 0.00128 0.00000 0.00308 0.00308 1.63860 A24 2.09644 0.00003 0.00000 -0.00110 -0.00110 2.09534 A25 2.08963 -0.00062 0.00000 0.00037 0.00036 2.09000 A26 2.00697 0.00010 0.00000 0.00007 0.00007 2.00704 A27 1.32440 -0.00144 0.00000 -0.00291 -0.00291 1.32149 A28 1.73834 -0.00031 0.00000 0.00047 0.00047 1.73881 A29 1.64092 -0.00018 0.00000 -0.00150 -0.00149 1.63942 A30 1.73026 0.00114 0.00000 0.00030 0.00029 1.73056 A31 2.09176 0.00008 0.00000 -0.00112 -0.00112 2.09064 A32 2.09335 -0.00011 0.00000 0.00144 0.00144 2.09479 A33 2.00718 -0.00025 0.00000 -0.00005 -0.00005 2.00712 A34 1.24185 -0.00132 0.00000 -0.00042 -0.00042 1.24142 D1 0.24831 0.00104 0.00000 0.00220 0.00220 0.25052 D2 2.92277 0.00029 0.00000 0.00283 0.00283 2.92560 D3 -1.60967 -0.00009 0.00000 0.00104 0.00104 -1.60863 D4 3.11664 0.00133 0.00000 0.00159 0.00160 3.11823 D5 -0.49209 0.00058 0.00000 0.00222 0.00222 -0.48987 D6 1.25865 0.00020 0.00000 0.00043 0.00043 1.25908 D7 -2.92976 0.00124 0.00000 0.00303 0.00303 -2.92673 D8 -0.25352 0.00009 0.00000 0.00143 0.00143 -0.25209 D9 1.60858 -0.00009 0.00000 -0.00037 -0.00037 1.60822 D10 0.48527 0.00098 0.00000 0.00351 0.00351 0.48878 D11 -3.12168 -0.00016 0.00000 0.00191 0.00191 -3.11977 D12 -1.25958 -0.00034 0.00000 0.00011 0.00011 -1.25946 D13 -1.49662 0.00019 0.00000 -0.00152 -0.00152 -1.49814 D14 2.09055 0.00083 0.00000 -0.00182 -0.00182 2.08873 D15 0.36584 0.00052 0.00000 -0.00027 -0.00027 0.36557 D16 -0.95946 0.00009 0.00000 -0.00022 -0.00022 -0.95968 D17 -3.10484 0.00011 0.00000 0.00138 0.00138 -3.10346 D18 1.15258 -0.00024 0.00000 0.00079 0.00079 1.15336 D19 -3.10056 -0.00005 0.00000 -0.00198 -0.00198 -3.10254 D20 1.03725 -0.00003 0.00000 -0.00038 -0.00038 1.03687 D21 -0.98852 -0.00038 0.00000 -0.00097 -0.00097 -0.98949 D22 1.15574 0.00007 0.00000 -0.00165 -0.00165 1.15409 D23 -0.98964 0.00009 0.00000 -0.00005 -0.00005 -0.98969 D24 -3.01541 -0.00027 0.00000 -0.00064 -0.00064 -3.01605 D25 -0.84331 0.00075 0.00000 0.00016 0.00016 -0.84315 D26 -2.15745 -0.00109 0.00000 -0.00129 -0.00129 -2.15874 D27 1.42670 0.00000 0.00000 0.00054 0.00054 1.42724 D28 -0.35310 -0.00049 0.00000 -0.00002 -0.00002 -0.35312 D29 0.95946 -0.00009 0.00000 0.00022 0.00022 0.95968 D30 -1.15574 -0.00007 0.00000 0.00165 0.00165 -1.15409 D31 3.10056 0.00005 0.00000 0.00198 0.00198 3.10254 D32 -1.15258 0.00024 0.00000 -0.00079 -0.00079 -1.15336 D33 3.01541 0.00027 0.00000 0.00064 0.00064 3.01605 D34 0.98852 0.00038 0.00000 0.00097 0.00097 0.98949 D35 3.10484 -0.00011 0.00000 -0.00138 -0.00138 3.10346 D36 0.98964 -0.00009 0.00000 0.00005 0.00005 0.98969 D37 -1.03725 0.00003 0.00000 0.00038 0.00038 -1.03687 D38 0.84331 -0.00075 0.00000 -0.00016 -0.00016 0.84315 D39 -1.60858 0.00009 0.00000 0.00037 0.00037 -1.60822 D40 0.25352 -0.00009 0.00000 -0.00143 -0.00143 0.25209 D41 2.92976 -0.00124 0.00000 -0.00303 -0.00303 2.92673 D42 1.25958 0.00034 0.00000 -0.00011 -0.00011 1.25946 D43 3.12168 0.00016 0.00000 -0.00191 -0.00191 3.11977 D44 -0.48527 -0.00098 0.00000 -0.00351 -0.00351 -0.48878 D45 1.60967 0.00009 0.00000 -0.00104 -0.00104 1.60863 D46 -2.92277 -0.00029 0.00000 -0.00283 -0.00283 -2.92560 D47 -0.24831 -0.00104 0.00000 -0.00220 -0.00220 -0.25052 D48 -1.25865 -0.00020 0.00000 -0.00043 -0.00043 -1.25908 D49 0.49209 -0.00058 0.00000 -0.00222 -0.00222 0.48987 D50 -3.11664 -0.00133 0.00000 -0.00159 -0.00160 -3.11823 D51 0.35310 0.00049 0.00000 0.00002 0.00002 0.35312 D52 2.15745 0.00109 0.00000 0.00129 0.00129 2.15874 D53 -1.42670 0.00000 0.00000 -0.00054 -0.00054 -1.42724 D54 -0.36584 -0.00052 0.00000 0.00027 0.00027 -0.36557 D55 1.49662 -0.00019 0.00000 0.00152 0.00152 1.49814 D56 -2.09055 -0.00083 0.00000 0.00182 0.00182 -2.08873 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005913 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-3.282581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338988 1.214390 0.760506 2 1 0 1.360077 1.507086 0.932171 3 6 0 -0.215306 0.265885 1.597891 4 1 0 0.273573 0.011511 2.520017 5 1 0 -1.274822 0.097430 1.584916 6 6 0 -0.240685 1.552629 -0.446771 7 1 0 -1.301600 1.454991 -0.573846 8 1 0 0.227648 2.280276 -1.083324 9 6 0 -0.338988 -1.214390 -0.760506 10 1 0 -1.360077 -1.507086 -0.932171 11 6 0 0.240685 -1.552629 0.446771 12 1 0 -0.227648 -2.280276 1.083324 13 1 0 1.301600 -1.454991 0.573846 14 6 0 0.215306 -0.265885 -1.597891 15 1 0 1.274822 -0.097430 -1.584916 16 1 0 -0.273573 -0.011511 -2.520017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.381347 2.113195 0.000000 4 H 2.132388 2.436901 1.074256 0.000000 5 H 2.128764 3.058741 1.072902 1.810890 0.000000 6 C 1.381284 2.113291 2.415988 3.382505 2.704588 7 H 2.128359 3.058647 2.703784 3.759892 2.550283 8 H 2.132655 2.437712 3.382735 4.258341 3.760550 9 C 2.944843 3.627452 2.787212 3.555263 2.845639 10 H 3.627452 4.467688 3.294714 4.110055 2.986213 11 C 2.786483 3.294011 2.200000 2.597300 2.512933 12 H 3.554993 4.109480 2.597666 2.750926 2.646063 13 H 2.843776 2.984244 2.512188 2.644815 3.173361 14 C 2.787212 3.294714 3.268216 4.127652 3.533093 15 H 2.845639 2.986213 3.533093 4.226682 4.072651 16 H 3.555263 4.110055 4.127652 5.069699 4.226682 6 7 8 9 10 6 C 0.000000 7 H 1.072949 0.000000 8 H 1.074246 1.810873 0.000000 9 C 2.786483 2.843776 3.554993 0.000000 10 H 3.294011 2.984244 4.109480 1.075994 0.000000 11 C 3.266920 3.530734 4.127048 1.381284 2.113291 12 H 4.127048 4.225139 5.069545 2.132655 2.437712 13 H 3.530734 4.069624 4.225139 2.128359 3.058647 14 C 2.200000 2.512188 2.597666 1.381347 2.113195 15 H 2.512933 3.173361 2.646063 2.128764 3.058741 16 H 2.597300 2.644815 2.750926 2.132388 2.436901 11 12 13 14 15 11 C 0.000000 12 H 1.074246 0.000000 13 H 1.072949 1.810873 0.000000 14 C 2.415988 3.382735 2.703784 0.000000 15 H 2.704588 3.760550 2.550283 1.072902 0.000000 16 H 3.382505 4.258341 3.759892 1.074256 1.810890 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 0.338988 1.214390 0.760506 2 1 0 1.360077 1.507086 0.932171 3 6 0 -0.215306 0.265885 1.597891 4 1 0 0.273573 0.011511 2.520017 5 1 0 -1.274822 0.097430 1.584916 6 6 0 -0.240685 1.552629 -0.446771 7 1 0 -1.301600 1.454991 -0.573846 8 1 0 0.227648 2.280276 -1.083324 9 6 0 -0.338988 -1.214390 -0.760506 10 1 0 -1.360077 -1.507086 -0.932171 11 6 0 0.240685 -1.552629 0.446771 12 1 0 -0.227648 -2.280276 1.083324 13 1 0 1.301600 -1.454991 0.573846 14 6 0 0.215306 -0.265885 -1.597891 15 1 0 1.274822 -0.097430 -1.584916 16 1 0 -0.273573 -0.011511 -2.520017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618042 3.6635810 2.3299006 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 227.7175205048 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= 7.76D-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_part2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000072 -0.000091 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (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) = -231.615185096 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0022 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 0.000043575 -0.000053549 -0.000009714 2 1 0.000001462 0.000004169 -0.000011333 3 6 0.002370015 -0.009328746 -0.005939617 4 1 -0.000019021 0.000012853 0.000016904 5 1 0.000001434 -0.000011379 -0.000033080 6 6 0.002218309 -0.009312038 -0.005901667 7 1 0.000022222 0.000022530 -0.000010256 8 1 0.000027259 -0.000009357 0.000007858 9 6 -0.000043575 0.000053549 0.000009714 10 1 -0.000001462 -0.000004169 0.000011333 11 6 -0.002218309 0.009312038 0.005901667 12 1 -0.000027259 0.000009357 -0.000007858 13 1 -0.000022222 -0.000022530 0.000010256 14 6 -0.002370015 0.009328746 0.005939617 15 1 -0.000001434 0.000011379 0.000033080 16 1 0.000019021 -0.000012853 -0.000016904 ------------------------------------------------------------------- Cartesian Forces: Max 0.009328746 RMS 0.003255733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008365306 RMS 0.001324060 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00611 0.01150 0.01150 0.01298 0.01550 Eigenvalues --- 0.01621 0.02098 0.02573 0.02740 0.02897 Eigenvalues --- 0.03112 0.03332 0.03856 0.04779 0.05127 Eigenvalues --- 0.05535 0.05808 0.06012 0.06080 0.06365 Eigenvalues --- 0.06606 0.08307 0.12751 0.14056 0.14317 Eigenvalues --- 0.15538 0.30227 0.34229 0.34883 0.34912 Eigenvalues --- 0.36833 0.38877 0.38997 0.39748 0.39790 Eigenvalues --- 0.40378 0.40382 0.42371 0.48652 0.53630 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 D21 D34 D24 1 0.40722 -0.40722 -0.18388 -0.18388 -0.17903 D33 D20 D37 D23 D36 1 -0.17903 -0.16751 -0.16751 -0.16266 -0.16266 RFO step: Lambda0=6.108776316D-03 Lambda=-4.84676156D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039404 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.63D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.61037 -0.00002 0.00000 -0.00008 -0.00008 2.61029 R3 2.61025 0.00000 0.00000 0.00005 0.00005 2.61030 R4 2.03005 0.00058 0.00000 -0.00001 -0.00001 2.03004 R5 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 R6 4.15740 -0.00837 0.00000 0.00000 0.00000 4.15740 R7 4.99798 -0.00281 0.00000 0.00152 0.00152 4.99950 R8 2.02758 0.00030 0.00000 -0.00008 -0.00008 2.02750 R9 2.03003 0.00000 0.00000 0.00002 0.00002 2.03006 R10 4.15740 -0.00837 0.00000 0.00000 0.00000 4.15740 R11 4.99798 -0.00281 0.00000 0.00152 0.00152 4.99950 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.61025 0.00000 0.00000 0.00005 0.00005 2.61030 R14 2.61037 -0.00002 0.00000 -0.00008 -0.00008 2.61029 R15 2.03003 0.00000 0.00000 0.00002 0.00002 2.03006 R16 2.02758 0.00030 0.00000 -0.00008 -0.00008 2.02750 R17 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 R18 2.03005 0.00058 0.00000 -0.00001 -0.00001 2.03004 A1 2.06107 -0.00021 0.00000 0.00014 0.00014 2.06120 A2 2.06131 0.00010 0.00000 -0.00006 -0.00006 2.06125 A3 2.12891 0.00018 0.00000 -0.00002 -0.00001 2.12889 A4 2.09479 -0.00018 0.00000 0.00015 0.00015 2.09494 A5 2.09064 0.00014 0.00000 -0.00028 -0.00028 2.09036 A6 1.73881 -0.00035 0.00000 0.00019 0.00019 1.73900 A7 2.00712 -0.00026 0.00000 0.00002 0.00002 2.00714 A8 1.73056 0.00120 0.00000 0.00046 0.00046 1.73102 A9 1.63942 -0.00016 0.00000 -0.00043 -0.00043 1.63900 A10 1.24142 -0.00135 0.00000 -0.00036 -0.00036 1.24106 A11 2.09000 -0.00066 0.00000 0.00046 0.00046 2.09046 A12 2.09534 0.00008 0.00000 -0.00033 -0.00033 2.09501 A13 1.73952 0.00000 0.00000 -0.00052 -0.00052 1.73901 A14 2.00704 0.00010 0.00000 0.00002 0.00002 2.00706 A15 1.63860 0.00122 0.00000 0.00039 0.00039 1.63899 A16 1.73097 -0.00015 0.00000 -0.00018 -0.00018 1.73079 A17 1.32149 -0.00138 0.00000 -0.00030 -0.00030 1.32119 A18 2.06131 0.00010 0.00000 -0.00006 -0.00006 2.06125 A19 2.06107 -0.00021 0.00000 0.00014 0.00014 2.06120 A20 2.12891 0.00018 0.00000 -0.00002 -0.00001 2.12889 A21 1.73952 0.00000 0.00000 -0.00052 -0.00052 1.73901 A22 1.73097 -0.00015 0.00000 -0.00018 -0.00018 1.73079 A23 1.63860 0.00122 0.00000 0.00039 0.00039 1.63899 A24 2.09534 0.00008 0.00000 -0.00033 -0.00033 2.09501 A25 2.09000 -0.00066 0.00000 0.00046 0.00046 2.09046 A26 2.00704 0.00010 0.00000 0.00002 0.00002 2.00706 A27 1.32149 -0.00138 0.00000 -0.00030 -0.00030 1.32119 A28 1.73881 -0.00035 0.00000 0.00019 0.00019 1.73900 A29 1.63942 -0.00016 0.00000 -0.00043 -0.00043 1.63900 A30 1.73056 0.00120 0.00000 0.00046 0.00046 1.73102 A31 2.09064 0.00014 0.00000 -0.00028 -0.00028 2.09036 A32 2.09479 -0.00018 0.00000 0.00015 0.00015 2.09494 A33 2.00712 -0.00026 0.00000 0.00002 0.00002 2.00714 A34 1.24142 -0.00135 0.00000 -0.00036 -0.00036 1.24106 D1 0.25052 0.00102 0.00000 0.00099 0.00099 0.25151 D2 2.92560 0.00023 0.00000 0.00073 0.00073 2.92633 D3 -1.60863 -0.00013 0.00000 0.00026 0.00026 -1.60837 D4 3.11823 0.00133 0.00000 0.00124 0.00124 3.11947 D5 -0.48987 0.00053 0.00000 0.00098 0.00098 -0.48889 D6 1.25908 0.00017 0.00000 0.00051 0.00051 1.25960 D7 -2.92673 0.00117 0.00000 0.00042 0.00042 -2.92631 D8 -0.25209 0.00005 0.00000 0.00081 0.00081 -0.25128 D9 1.60822 -0.00010 0.00000 0.00014 0.00014 1.60836 D10 0.48878 0.00091 0.00000 0.00014 0.00014 0.48892 D11 -3.11977 -0.00021 0.00000 0.00053 0.00053 -3.11924 D12 -1.25946 -0.00036 0.00000 -0.00014 -0.00014 -1.25960 D13 -1.49814 0.00021 0.00000 -0.00067 -0.00067 -1.49881 D14 2.08873 0.00087 0.00000 -0.00034 -0.00034 2.08839 D15 0.36557 0.00051 0.00000 -0.00009 -0.00009 0.36548 D16 -0.95968 0.00008 0.00000 -0.00012 -0.00012 -0.95980 D17 -3.10346 0.00004 0.00000 0.00043 0.00043 -3.10303 D18 1.15336 -0.00030 0.00000 0.00036 0.00036 1.15372 D19 -3.10254 0.00002 0.00000 -0.00048 -0.00048 -3.10301 D20 1.03687 -0.00003 0.00000 0.00008 0.00008 1.03695 D21 -0.98949 -0.00037 0.00000 0.00000 0.00000 -0.98949 D22 1.15409 0.00013 0.00000 -0.00048 -0.00048 1.15361 D23 -0.98969 0.00009 0.00000 0.00007 0.00007 -0.98962 D24 -3.01605 -0.00026 0.00000 0.00000 0.00000 -3.01606 D25 -0.84315 0.00075 0.00000 0.00023 0.00023 -0.84292 D26 -2.15874 -0.00107 0.00000 0.00038 0.00038 -2.15836 D27 1.42724 -0.00001 0.00000 0.00011 0.00011 1.42735 D28 -0.35312 -0.00046 0.00000 0.00011 0.00011 -0.35301 D29 0.95968 -0.00008 0.00000 0.00012 0.00012 0.95980 D30 -1.15409 -0.00013 0.00000 0.00048 0.00048 -1.15361 D31 3.10254 -0.00002 0.00000 0.00048 0.00048 3.10301 D32 -1.15336 0.00030 0.00000 -0.00036 -0.00036 -1.15372 D33 3.01605 0.00026 0.00000 0.00000 0.00000 3.01606 D34 0.98949 0.00037 0.00000 0.00000 0.00000 0.98949 D35 3.10346 -0.00004 0.00000 -0.00043 -0.00043 3.10303 D36 0.98969 -0.00009 0.00000 -0.00007 -0.00007 0.98962 D37 -1.03687 0.00003 0.00000 -0.00008 -0.00008 -1.03695 D38 0.84315 -0.00075 0.00000 -0.00023 -0.00023 0.84292 D39 -1.60822 0.00010 0.00000 -0.00014 -0.00014 -1.60836 D40 0.25209 -0.00005 0.00000 -0.00081 -0.00081 0.25128 D41 2.92673 -0.00117 0.00000 -0.00042 -0.00042 2.92631 D42 1.25946 0.00036 0.00000 0.00014 0.00014 1.25960 D43 3.11977 0.00021 0.00000 -0.00053 -0.00053 3.11924 D44 -0.48878 -0.00091 0.00000 -0.00014 -0.00014 -0.48892 D45 1.60863 0.00013 0.00000 -0.00026 -0.00026 1.60837 D46 -2.92560 -0.00023 0.00000 -0.00073 -0.00073 -2.92633 D47 -0.25052 -0.00102 0.00000 -0.00099 -0.00099 -0.25151 D48 -1.25908 -0.00017 0.00000 -0.00051 -0.00051 -1.25960 D49 0.48987 -0.00053 0.00000 -0.00098 -0.00098 0.48889 D50 -3.11823 -0.00133 0.00000 -0.00124 -0.00124 -3.11947 D51 0.35312 0.00046 0.00000 -0.00011 -0.00011 0.35301 D52 2.15874 0.00107 0.00000 -0.00038 -0.00038 2.15836 D53 -1.42724 0.00001 0.00000 -0.00011 -0.00011 -1.42735 D54 -0.36557 -0.00051 0.00000 0.00009 0.00009 -0.36548 D55 1.49814 -0.00021 0.00000 0.00067 0.00067 1.49881 D56 -2.08873 -0.00087 0.00000 0.00034 0.00034 -2.08839 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-2.504724D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0006 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0084 ! ! R7 R(4,13) 2.6448 -DE/DX = -0.0028 ! ! R8 R(6,7) 1.0729 -DE/DX = 0.0003 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,14) 2.2 -DE/DX = -0.0084 ! ! R11 R(7,16) 2.6448 -DE/DX = -0.0028 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3813 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3813 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0729 -DE/DX = 0.0003 ! ! R17 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0743 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 118.0905 -DE/DX = -0.0002 ! ! A2 A(2,1,6) 118.1045 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 121.9775 -DE/DX = 0.0002 ! ! A4 A(1,3,4) 120.0226 -DE/DX = -0.0002 ! ! A5 A(1,3,5) 119.7848 -DE/DX = 0.0001 ! ! A6 A(1,3,11) 99.6264 -DE/DX = -0.0003 ! ! A7 A(4,3,5) 114.9996 -DE/DX = -0.0003 ! ! A8 A(4,3,11) 99.1537 -DE/DX = 0.0012 ! ! A9 A(5,3,11) 93.932 -DE/DX = -0.0002 ! ! A10 A(3,4,13) 71.1282 -DE/DX = -0.0014 ! ! A11 A(1,6,7) 119.7481 -DE/DX = -0.0007 ! ! A12 A(1,6,8) 120.0542 -DE/DX = 0.0001 ! ! A13 A(1,6,14) 99.6673 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.9947 -DE/DX = 0.0001 ! ! A15 A(7,6,14) 93.885 -DE/DX = 0.0012 ! ! A16 A(8,6,14) 99.1773 -DE/DX = -0.0001 ! ! A17 A(6,7,16) 75.7161 -DE/DX = -0.0014 ! ! A18 A(10,9,11) 118.1045 -DE/DX = 0.0001 ! ! A19 A(10,9,14) 118.0905 -DE/DX = -0.0002 ! ! A20 A(11,9,14) 121.9775 -DE/DX = 0.0002 ! ! A21 A(3,11,9) 99.6673 -DE/DX = 0.0 ! ! A22 A(3,11,12) 99.1773 -DE/DX = -0.0001 ! ! A23 A(3,11,13) 93.885 -DE/DX = 0.0012 ! ! A24 A(9,11,12) 120.0542 -DE/DX = 0.0001 ! ! A25 A(9,11,13) 119.7481 -DE/DX = -0.0007 ! ! A26 A(12,11,13) 114.9947 -DE/DX = 0.0001 ! ! A27 A(4,13,11) 75.7161 -DE/DX = -0.0014 ! ! A28 A(6,14,9) 99.6264 -DE/DX = -0.0003 ! ! A29 A(6,14,15) 93.932 -DE/DX = -0.0002 ! ! A30 A(6,14,16) 99.1537 -DE/DX = 0.0012 ! ! A31 A(9,14,15) 119.7848 -DE/DX = 0.0001 ! ! A32 A(9,14,16) 120.0226 -DE/DX = -0.0002 ! ! A33 A(15,14,16) 114.9996 -DE/DX = -0.0003 ! ! A34 A(7,16,14) 71.1282 -DE/DX = -0.0014 ! ! D1 D(2,1,3,4) 14.3537 -DE/DX = 0.001 ! ! D2 D(2,1,3,5) 167.6247 -DE/DX = 0.0002 ! ! D3 D(2,1,3,11) -92.1677 -DE/DX = -0.0001 ! ! D4 D(6,1,3,4) 178.6616 -DE/DX = 0.0013 ! ! D5 D(6,1,3,5) -28.0673 -DE/DX = 0.0005 ! ! D6 D(6,1,3,11) 72.1402 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) -167.6891 -DE/DX = 0.0012 ! ! D8 D(2,1,6,8) -14.4437 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 92.144 -DE/DX = -0.0001 ! ! D10 D(3,1,6,7) 28.005 -DE/DX = 0.0009 ! ! D11 D(3,1,6,8) -178.7496 -DE/DX = -0.0002 ! ! D12 D(3,1,6,14) -72.1619 -DE/DX = -0.0004 ! ! D13 D(1,3,4,13) -85.837 -DE/DX = 0.0002 ! ! D14 D(5,3,4,13) 119.6754 -DE/DX = 0.0009 ! ! D15 D(11,3,4,13) 20.9457 -DE/DX = 0.0005 ! ! D16 D(1,3,11,9) -54.9857 -DE/DX = 0.0001 ! ! D17 D(1,3,11,12) -177.8152 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 66.0828 -DE/DX = -0.0003 ! ! D19 D(4,3,11,9) -177.7622 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 59.4082 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -56.6937 -DE/DX = -0.0004 ! ! D22 D(5,3,11,9) 66.1244 -DE/DX = 0.0001 ! ! D23 D(5,3,11,12) -56.7051 -DE/DX = 0.0001 ! ! D24 D(5,3,11,13) -172.8071 -DE/DX = -0.0003 ! ! D25 D(3,4,13,11) -48.3091 -DE/DX = 0.0008 ! ! D26 D(1,6,7,16) -123.6868 -DE/DX = -0.0011 ! ! D27 D(8,6,7,16) 81.7749 -DE/DX = 0.0 ! ! D28 D(14,6,7,16) -20.2323 -DE/DX = -0.0005 ! ! D29 D(1,6,14,9) 54.9857 -DE/DX = -0.0001 ! ! D30 D(1,6,14,15) -66.1244 -DE/DX = -0.0001 ! ! D31 D(1,6,14,16) 177.7622 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) -66.0828 -DE/DX = 0.0003 ! ! D33 D(7,6,14,15) 172.8071 -DE/DX = 0.0003 ! ! D34 D(7,6,14,16) 56.6937 -DE/DX = 0.0004 ! ! D35 D(8,6,14,9) 177.8152 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.7051 -DE/DX = -0.0001 ! ! D37 D(8,6,14,16) -59.4082 -DE/DX = 0.0 ! ! D38 D(6,7,16,14) 48.3091 -DE/DX = -0.0008 ! ! D39 D(10,9,11,3) -92.144 -DE/DX = 0.0001 ! ! D40 D(10,9,11,12) 14.4437 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 167.6891 -DE/DX = -0.0012 ! ! D42 D(14,9,11,3) 72.1619 -DE/DX = 0.0004 ! ! D43 D(14,9,11,12) 178.7496 -DE/DX = 0.0002 ! ! D44 D(14,9,11,13) -28.005 -DE/DX = -0.0009 ! ! D45 D(10,9,14,6) 92.1677 -DE/DX = 0.0001 ! ! D46 D(10,9,14,15) -167.6247 -DE/DX = -0.0002 ! ! D47 D(10,9,14,16) -14.3537 -DE/DX = -0.001 ! ! D48 D(11,9,14,6) -72.1402 -DE/DX = -0.0002 ! ! D49 D(11,9,14,15) 28.0673 -DE/DX = -0.0005 ! ! D50 D(11,9,14,16) -178.6616 -DE/DX = -0.0013 ! ! D51 D(3,11,13,4) 20.2323 -DE/DX = 0.0005 ! ! D52 D(9,11,13,4) 123.6868 -DE/DX = 0.0011 ! ! D53 D(12,11,13,4) -81.7749 -DE/DX = 0.0 ! ! D54 D(6,14,16,7) -20.9457 -DE/DX = -0.0005 ! ! D55 D(9,14,16,7) 85.837 -DE/DX = -0.0002 ! ! D56 D(15,14,16,7) -119.6754 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338988 1.214390 0.760506 2 1 0 1.360077 1.507086 0.932171 3 6 0 -0.215306 0.265885 1.597891 4 1 0 0.273573 0.011511 2.520017 5 1 0 -1.274822 0.097430 1.584916 6 6 0 -0.240685 1.552629 -0.446771 7 1 0 -1.301600 1.454991 -0.573846 8 1 0 0.227648 2.280276 -1.083324 9 6 0 -0.338988 -1.214390 -0.760506 10 1 0 -1.360077 -1.507086 -0.932171 11 6 0 0.240685 -1.552629 0.446771 12 1 0 -0.227648 -2.280276 1.083324 13 1 0 1.301600 -1.454991 0.573846 14 6 0 0.215306 -0.265885 -1.597891 15 1 0 1.274822 -0.097430 -1.584916 16 1 0 -0.273573 -0.011511 -2.520017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.381347 2.113195 0.000000 4 H 2.132388 2.436901 1.074256 0.000000 5 H 2.128764 3.058741 1.072902 1.810890 0.000000 6 C 1.381284 2.113291 2.415988 3.382505 2.704588 7 H 2.128359 3.058647 2.703784 3.759892 2.550283 8 H 2.132655 2.437712 3.382735 4.258341 3.760550 9 C 2.944843 3.627452 2.787212 3.555263 2.845639 10 H 3.627452 4.467688 3.294714 4.110055 2.986213 11 C 2.786483 3.294011 2.200000 2.597300 2.512933 12 H 3.554993 4.109480 2.597666 2.750926 2.646063 13 H 2.843776 2.984244 2.512188 2.644815 3.173361 14 C 2.787212 3.294714 3.268216 4.127652 3.533093 15 H 2.845639 2.986213 3.533093 4.226682 4.072651 16 H 3.555263 4.110055 4.127652 5.069699 4.226682 6 7 8 9 10 6 C 0.000000 7 H 1.072949 0.000000 8 H 1.074246 1.810873 0.000000 9 C 2.786483 2.843776 3.554993 0.000000 10 H 3.294011 2.984244 4.109480 1.075994 0.000000 11 C 3.266920 3.530734 4.127048 1.381284 2.113291 12 H 4.127048 4.225139 5.069545 2.132655 2.437712 13 H 3.530734 4.069624 4.225139 2.128359 3.058647 14 C 2.200000 2.512188 2.597666 1.381347 2.113195 15 H 2.512933 3.173361 2.646063 2.128764 3.058741 16 H 2.597300 2.644815 2.750926 2.132388 2.436901 11 12 13 14 15 11 C 0.000000 12 H 1.074246 0.000000 13 H 1.072949 1.810873 0.000000 14 C 2.415988 3.382735 2.703784 0.000000 15 H 2.704588 3.760550 2.550283 1.072902 0.000000 16 H 3.382505 4.258341 3.759892 1.074256 1.810890 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 0.338988 1.214390 0.760506 2 1 0 1.360077 1.507086 0.932171 3 6 0 -0.215306 0.265885 1.597891 4 1 0 0.273573 0.011511 2.520017 5 1 0 -1.274822 0.097430 1.584916 6 6 0 -0.240685 1.552629 -0.446771 7 1 0 -1.301600 1.454991 -0.573846 8 1 0 0.227648 2.280276 -1.083324 9 6 0 -0.338988 -1.214390 -0.760506 10 1 0 -1.360077 -1.507086 -0.932171 11 6 0 0.240685 -1.552629 0.446771 12 1 0 -0.227648 -2.280276 1.083324 13 1 0 1.301600 -1.454991 0.573846 14 6 0 0.215306 -0.265885 -1.597891 15 1 0 1.274822 -0.097430 -1.584916 16 1 0 -0.273573 -0.011511 -2.520017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618042 3.6635810 2.3299006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74719 -0.65313 -0.63692 -0.60333 Alpha occ. eigenvalues -- -0.57885 -0.52962 -0.51247 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47967 -0.30273 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31973 0.32723 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38747 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58234 0.58632 0.87527 0.88085 0.88578 Alpha virt. eigenvalues -- 0.93209 0.98209 0.99650 1.06219 1.07156 Alpha virt. eigenvalues -- 1.07222 1.08351 1.11645 1.13240 1.18318 Alpha virt. eigenvalues -- 1.24298 1.30016 1.30329 1.31628 1.33879 Alpha virt. eigenvalues -- 1.34739 1.38111 1.40391 1.41093 1.43296 Alpha virt. eigenvalues -- 1.46199 1.51037 1.60785 1.64794 1.65621 Alpha virt. eigenvalues -- 1.75799 1.86358 1.97242 2.23370 2.26214 Alpha virt. eigenvalues -- 2.66226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272707 0.405888 0.441319 -0.046136 -0.051621 0.441268 2 H 0.405888 0.464241 -0.040917 -0.002142 0.002194 -0.040899 3 C 0.441319 -0.040917 5.304079 0.389701 0.397086 -0.106000 4 H -0.046136 -0.002142 0.389701 0.470990 -0.023624 0.003067 5 H -0.051621 0.002194 0.397086 -0.023624 0.469651 0.000586 6 C 0.441268 -0.040899 -0.106000 0.003067 0.000586 5.304137 7 H -0.051710 0.002197 0.000589 -0.000016 0.001812 0.397108 8 H -0.046071 -0.002137 0.003062 -0.000058 -0.000016 0.389709 9 C -0.038429 0.000025 -0.036227 0.000513 -0.003738 -0.036321 10 H 0.000025 0.000003 0.000129 -0.000007 0.000265 0.000135 11 C -0.036321 0.000135 0.096413 -0.006579 -0.011837 -0.016877 12 H 0.000512 -0.000007 -0.006584 -0.000046 -0.000246 0.000124 13 H -0.003750 0.000266 -0.011876 -0.000246 0.000524 0.000324 14 C -0.036227 0.000129 -0.016844 0.000123 0.000320 0.096413 15 H -0.003738 0.000265 0.000320 -0.000005 0.000002 -0.011837 16 H 0.000513 -0.000007 0.000123 0.000000 -0.000005 -0.006579 7 8 9 10 11 12 1 C -0.051710 -0.046071 -0.038429 0.000025 -0.036321 0.000512 2 H 0.002197 -0.002137 0.000025 0.000003 0.000135 -0.000007 3 C 0.000589 0.003062 -0.036227 0.000129 0.096413 -0.006584 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006579 -0.000046 5 H 0.001812 -0.000016 -0.003738 0.000265 -0.011837 -0.000246 6 C 0.397108 0.389709 -0.036321 0.000135 -0.016877 0.000124 7 H 0.469791 -0.023624 -0.003750 0.000266 0.000324 -0.000005 8 H -0.023624 0.470919 0.000512 -0.000007 0.000124 0.000000 9 C -0.003750 0.000512 5.272707 0.405888 0.441268 -0.046071 10 H 0.000266 -0.000007 0.405888 0.464241 -0.040899 -0.002137 11 C 0.000324 0.000124 0.441268 -0.040899 5.304137 0.389709 12 H -0.000005 0.000000 -0.046071 -0.002137 0.389709 0.470919 13 H 0.000002 -0.000005 -0.051710 0.002197 0.397108 -0.023624 14 C -0.011876 -0.006584 0.441319 -0.040917 -0.106000 0.003062 15 H 0.000524 -0.000246 -0.051621 0.002194 0.000586 -0.000016 16 H -0.000246 -0.000046 -0.046136 -0.002142 0.003067 -0.000058 13 14 15 16 1 C -0.003750 -0.036227 -0.003738 0.000513 2 H 0.000266 0.000129 0.000265 -0.000007 3 C -0.011876 -0.016844 0.000320 0.000123 4 H -0.000246 0.000123 -0.000005 0.000000 5 H 0.000524 0.000320 0.000002 -0.000005 6 C 0.000324 0.096413 -0.011837 -0.006579 7 H 0.000002 -0.011876 0.000524 -0.000246 8 H -0.000005 -0.006584 -0.000246 -0.000046 9 C -0.051710 0.441319 -0.051621 -0.046136 10 H 0.002197 -0.040917 0.002194 -0.002142 11 C 0.397108 -0.106000 0.000586 0.003067 12 H -0.023624 0.003062 -0.000016 -0.000058 13 H 0.469791 0.000589 0.001812 -0.000016 14 C 0.000589 5.304079 0.397086 0.389701 15 H 0.001812 0.397086 0.469651 -0.023624 16 H -0.000016 0.389701 -0.023624 0.470990 Mulliken charges: 1 1 C -0.248229 2 H 0.210767 3 C -0.414375 4 H 0.214466 5 H 0.218647 6 C -0.414358 7 H 0.218613 8 H 0.214469 9 C -0.248229 10 H 0.210767 11 C -0.414358 12 H 0.214469 13 H 0.218613 14 C -0.414375 15 H 0.218647 16 H 0.214466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037462 3 C 0.018738 6 C 0.018724 9 C -0.037462 11 C 0.018724 14 C 0.018738 Electronic spatial extent (au): = 594.6794 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= -36.5231 YY= -41.6511 ZZ= -38.0323 XY= 1.4580 XZ= 0.9288 YZ= -3.8135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2124 YY= -2.9156 ZZ= 0.7032 XY= 1.4580 XZ= 0.9288 YZ= -3.8135 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= -87.0297 YYYY= -393.9205 ZZZZ= -336.0127 XXXY= -0.1320 XXXZ= -1.5698 YYYX= 8.0139 YYYZ= -35.5525 ZZZX= 3.7827 ZZZY= -25.5702 XXYY= -75.5833 XXZZ= -71.2732 YYZZ= -126.9982 XXYZ= -4.3350 YYXZ= 1.1584 ZZXY= 2.6095 N-N= 2.277175205048D+02 E-N=-9.937075892301D+02 KE= 2.311157082397D+02 Symmetry AG KE= 1.142071784519D+02 Symmetry AU KE= 1.169085297878D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|YLL113|07-Dec-2015| 0||# opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectiv ity||chair_part2||0,1|C,0.3389876926,1.2143903464,0.7605058487|H,1.360 0770117,1.507085519,0.9321713307|C,-0.2153063443,0.2658851655,1.597891 403|H,0.2735732897,0.0115112866,2.5200171705|H,-1.2748220061,0.0974298 341,1.5849159963|C,-0.240685485,1.5526292448,-0.4467711166|H,-1.301599 6143,1.4549907739,-0.5738459295|H,0.2276478675,2.2802756316,-1.0833243 348|C,-0.3389876926,-1.2143903464,-0.7605058487|H,-1.3600770117,-1.507 085519,-0.9321713307|C,0.240685485,-1.5526292448,0.4467711166|H,-0.227 6478675,-2.2802756316,1.0833243348|H,1.3015996143,-1.4549907739,0.5738 459295|C,0.2153063443,-0.2658851655,-1.597891403|H,1.2748220061,-0.097 4298341,-1.5849159963|H,-0.2735732897,-0.0115112866,-2.5200171705||Ver sion=EM64W-G09RevD.01|State=1-AG|HF=-231.6151851|RMSD=3.915e-009|RMSF= 3.256e-003|Dipole=0.,0.,0.|Quadrupole=1.644832,-2.1676507,0.5228187,1. 0840056,0.6905279,-2.8352397|PG=CI [X(C6H10)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:51:09 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_part2.chk" ----------- chair_part2 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3389876926,1.2143903464,0.7605058487 H,0,1.3600770117,1.507085519,0.9321713307 C,0,-0.2153063443,0.2658851655,1.597891403 H,0,0.2735732897,0.0115112866,2.5200171705 H,0,-1.2748220061,0.0974298341,1.5849159963 C,0,-0.240685485,1.5526292448,-0.4467711166 H,0,-1.3015996143,1.4549907739,-0.5738459295 H,0,0.2276478675,2.2802756316,-1.0833243348 C,0,-0.3389876926,-1.2143903464,-0.7605058487 H,0,-1.3600770117,-1.507085519,-0.9321713307 C,0,0.240685485,-1.5526292448,0.4467711166 H,0,-0.2276478675,-2.2802756316,1.0833243348 H,0,1.3015996143,-1.4549907739,0.5738459295 C,0,0.2153063443,-0.2658851655,-1.597891403 H,0,1.2748220061,-0.0974298341,-1.5849159963 H,0,-0.2735732897,-0.0115112866,-2.5200171705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3813 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0729 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(4,13) 2.6448 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0729 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(7,16) 2.6448 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3813 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0729 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0729 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.0905 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1045 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.9775 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0226 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.7848 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.6264 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.9996 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 99.1537 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 93.932 calculate D2E/DX2 analytically ! ! A10 A(3,4,13) 71.1282 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 119.7481 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 120.0542 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 99.6673 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 114.9947 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 93.885 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 99.1773 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 75.7161 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1045 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.0905 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 121.9775 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 99.6673 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 99.1773 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 93.885 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 120.0542 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 119.7481 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 114.9947 calculate D2E/DX2 analytically ! ! A27 A(4,13,11) 75.7161 calculate D2E/DX2 analytically ! ! A28 A(6,14,9) 99.6264 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 93.932 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 99.1537 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 119.7848 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 120.0226 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.9996 calculate D2E/DX2 analytically ! ! A34 A(7,16,14) 71.1282 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 14.3537 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 167.6247 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -92.1677 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 178.6616 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -28.0673 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 72.1402 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -167.6891 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -14.4437 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 92.144 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 28.005 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -178.7496 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -72.1619 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -85.837 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,13) 119.6754 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,13) 20.9457 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) -54.9857 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -177.8152 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,13) 66.0828 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) -177.7622 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) 59.4082 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) -56.6937 calculate D2E/DX2 analytically ! ! D22 D(5,3,11,9) 66.1244 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,12) -56.7051 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,13) -172.8071 calculate D2E/DX2 analytically ! ! D25 D(3,4,13,11) -48.3091 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,16) -123.6868 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) 81.7749 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,16) -20.2323 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,9) 54.9857 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,15) -66.1244 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,16) 177.7622 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) -66.0828 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 172.8071 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 56.6937 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,9) 177.8152 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 56.7051 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -59.4082 calculate D2E/DX2 analytically ! ! D38 D(6,7,16,14) 48.3091 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -92.144 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 14.4437 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 167.6891 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,3) 72.1619 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 178.7496 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) -28.005 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,6) 92.1677 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) -167.6247 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) -14.3537 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -72.1402 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 28.0673 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) -178.6616 calculate D2E/DX2 analytically ! ! D51 D(3,11,13,4) 20.2323 calculate D2E/DX2 analytically ! ! D52 D(9,11,13,4) 123.6868 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,4) -81.7749 calculate D2E/DX2 analytically ! ! D54 D(6,14,16,7) -20.9457 calculate D2E/DX2 analytically ! ! D55 D(9,14,16,7) 85.837 calculate D2E/DX2 analytically ! ! D56 D(15,14,16,7) -119.6754 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 0.338988 1.214390 0.760506 2 1 0 1.360077 1.507086 0.932171 3 6 0 -0.215306 0.265885 1.597891 4 1 0 0.273573 0.011511 2.520017 5 1 0 -1.274822 0.097430 1.584916 6 6 0 -0.240685 1.552629 -0.446771 7 1 0 -1.301600 1.454991 -0.573846 8 1 0 0.227648 2.280276 -1.083324 9 6 0 -0.338988 -1.214390 -0.760506 10 1 0 -1.360077 -1.507086 -0.932171 11 6 0 0.240685 -1.552629 0.446771 12 1 0 -0.227648 -2.280276 1.083324 13 1 0 1.301600 -1.454991 0.573846 14 6 0 0.215306 -0.265885 -1.597891 15 1 0 1.274822 -0.097430 -1.584916 16 1 0 -0.273573 -0.011511 -2.520017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.381347 2.113195 0.000000 4 H 2.132388 2.436901 1.074256 0.000000 5 H 2.128764 3.058741 1.072902 1.810890 0.000000 6 C 1.381284 2.113291 2.415988 3.382505 2.704588 7 H 2.128359 3.058647 2.703784 3.759892 2.550283 8 H 2.132655 2.437712 3.382735 4.258341 3.760550 9 C 2.944843 3.627452 2.787212 3.555263 2.845639 10 H 3.627452 4.467688 3.294714 4.110055 2.986213 11 C 2.786483 3.294011 2.200000 2.597300 2.512933 12 H 3.554993 4.109480 2.597666 2.750926 2.646063 13 H 2.843776 2.984244 2.512188 2.644815 3.173361 14 C 2.787212 3.294714 3.268216 4.127652 3.533093 15 H 2.845639 2.986213 3.533093 4.226682 4.072651 16 H 3.555263 4.110055 4.127652 5.069699 4.226682 6 7 8 9 10 6 C 0.000000 7 H 1.072949 0.000000 8 H 1.074246 1.810873 0.000000 9 C 2.786483 2.843776 3.554993 0.000000 10 H 3.294011 2.984244 4.109480 1.075994 0.000000 11 C 3.266920 3.530734 4.127048 1.381284 2.113291 12 H 4.127048 4.225139 5.069545 2.132655 2.437712 13 H 3.530734 4.069624 4.225139 2.128359 3.058647 14 C 2.200000 2.512188 2.597666 1.381347 2.113195 15 H 2.512933 3.173361 2.646063 2.128764 3.058741 16 H 2.597300 2.644815 2.750926 2.132388 2.436901 11 12 13 14 15 11 C 0.000000 12 H 1.074246 0.000000 13 H 1.072949 1.810873 0.000000 14 C 2.415988 3.382735 2.703784 0.000000 15 H 2.704588 3.760550 2.550283 1.072902 0.000000 16 H 3.382505 4.258341 3.759892 1.074256 1.810890 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 0.338988 1.214390 0.760506 2 1 0 1.360077 1.507086 0.932171 3 6 0 -0.215306 0.265885 1.597891 4 1 0 0.273573 0.011511 2.520017 5 1 0 -1.274822 0.097430 1.584916 6 6 0 -0.240685 1.552629 -0.446771 7 1 0 -1.301600 1.454991 -0.573846 8 1 0 0.227648 2.280276 -1.083324 9 6 0 -0.338988 -1.214390 -0.760506 10 1 0 -1.360077 -1.507086 -0.932171 11 6 0 0.240685 -1.552629 0.446771 12 1 0 -0.227648 -2.280276 1.083324 13 1 0 1.301600 -1.454991 0.573846 14 6 0 0.215306 -0.265885 -1.597891 15 1 0 1.274822 -0.097430 -1.584916 16 1 0 -0.273573 -0.011511 -2.520017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618042 3.6635810 2.3299006 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 227.7175205048 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= 7.76D-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_part2.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) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (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) = -231.615185096 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0022 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= 2.93D+01 3.70D+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= 2.83D+00 4.43D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-01 1.86D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.74D-03 2.74D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.31D-05 1.79D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 6.64D-07 3.55D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-08 5.36D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-10 3.17D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-12 3.04D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.67D-14 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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= 1.51D+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= 5.69D-02 8.77D-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= 1.92D-03 1.99D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.75D-05 1.30D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.51D-07 1.38D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 3.74D-09 1.53D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.02D-11 1.17D-06. 22 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.99D-13 6.23D-08. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.17D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 169 with 27 vectors. Isotropic polarizability for W= 0.000000 64.67 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) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74719 -0.65313 -0.63692 -0.60333 Alpha occ. eigenvalues -- -0.57885 -0.52962 -0.51247 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47967 -0.30273 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31973 0.32723 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38747 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58234 0.58632 0.87527 0.88085 0.88578 Alpha virt. eigenvalues -- 0.93209 0.98209 0.99650 1.06219 1.07156 Alpha virt. eigenvalues -- 1.07222 1.08351 1.11645 1.13240 1.18318 Alpha virt. eigenvalues -- 1.24298 1.30016 1.30329 1.31628 1.33879 Alpha virt. eigenvalues -- 1.34739 1.38111 1.40391 1.41093 1.43296 Alpha virt. eigenvalues -- 1.46199 1.51037 1.60785 1.64794 1.65621 Alpha virt. eigenvalues -- 1.75799 1.86358 1.97242 2.23370 2.26214 Alpha virt. eigenvalues -- 2.66226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272707 0.405888 0.441319 -0.046136 -0.051621 0.441268 2 H 0.405888 0.464241 -0.040917 -0.002142 0.002194 -0.040899 3 C 0.441319 -0.040917 5.304079 0.389701 0.397086 -0.106000 4 H -0.046136 -0.002142 0.389701 0.470990 -0.023624 0.003067 5 H -0.051621 0.002194 0.397086 -0.023624 0.469651 0.000586 6 C 0.441268 -0.040899 -0.106000 0.003067 0.000586 5.304137 7 H -0.051710 0.002197 0.000589 -0.000016 0.001812 0.397108 8 H -0.046071 -0.002137 0.003062 -0.000058 -0.000016 0.389709 9 C -0.038429 0.000025 -0.036227 0.000513 -0.003738 -0.036321 10 H 0.000025 0.000003 0.000129 -0.000007 0.000265 0.000135 11 C -0.036321 0.000135 0.096413 -0.006579 -0.011837 -0.016877 12 H 0.000512 -0.000007 -0.006584 -0.000046 -0.000246 0.000124 13 H -0.003750 0.000266 -0.011876 -0.000246 0.000524 0.000324 14 C -0.036227 0.000129 -0.016844 0.000123 0.000320 0.096413 15 H -0.003738 0.000265 0.000320 -0.000005 0.000002 -0.011837 16 H 0.000513 -0.000007 0.000123 0.000000 -0.000005 -0.006579 7 8 9 10 11 12 1 C -0.051710 -0.046071 -0.038429 0.000025 -0.036321 0.000512 2 H 0.002197 -0.002137 0.000025 0.000003 0.000135 -0.000007 3 C 0.000589 0.003062 -0.036227 0.000129 0.096413 -0.006584 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006579 -0.000046 5 H 0.001812 -0.000016 -0.003738 0.000265 -0.011837 -0.000246 6 C 0.397108 0.389709 -0.036321 0.000135 -0.016877 0.000124 7 H 0.469791 -0.023624 -0.003750 0.000266 0.000324 -0.000005 8 H -0.023624 0.470919 0.000512 -0.000007 0.000124 0.000000 9 C -0.003750 0.000512 5.272707 0.405888 0.441268 -0.046071 10 H 0.000266 -0.000007 0.405888 0.464241 -0.040899 -0.002137 11 C 0.000324 0.000124 0.441268 -0.040899 5.304137 0.389709 12 H -0.000005 0.000000 -0.046071 -0.002137 0.389709 0.470919 13 H 0.000002 -0.000005 -0.051710 0.002197 0.397108 -0.023624 14 C -0.011876 -0.006584 0.441319 -0.040917 -0.106000 0.003062 15 H 0.000524 -0.000246 -0.051621 0.002194 0.000586 -0.000016 16 H -0.000246 -0.000046 -0.046136 -0.002142 0.003067 -0.000058 13 14 15 16 1 C -0.003750 -0.036227 -0.003738 0.000513 2 H 0.000266 0.000129 0.000265 -0.000007 3 C -0.011876 -0.016844 0.000320 0.000123 4 H -0.000246 0.000123 -0.000005 0.000000 5 H 0.000524 0.000320 0.000002 -0.000005 6 C 0.000324 0.096413 -0.011837 -0.006579 7 H 0.000002 -0.011876 0.000524 -0.000246 8 H -0.000005 -0.006584 -0.000246 -0.000046 9 C -0.051710 0.441319 -0.051621 -0.046136 10 H 0.002197 -0.040917 0.002194 -0.002142 11 C 0.397108 -0.106000 0.000586 0.003067 12 H -0.023624 0.003062 -0.000016 -0.000058 13 H 0.469791 0.000589 0.001812 -0.000016 14 C 0.000589 5.304079 0.397086 0.389701 15 H 0.001812 0.397086 0.469651 -0.023624 16 H -0.000016 0.389701 -0.023624 0.470990 Mulliken charges: 1 1 C -0.248229 2 H 0.210767 3 C -0.414375 4 H 0.214466 5 H 0.218647 6 C -0.414358 7 H 0.218613 8 H 0.214469 9 C -0.248229 10 H 0.210767 11 C -0.414358 12 H 0.214469 13 H 0.218613 14 C -0.414375 15 H 0.218647 16 H 0.214466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037462 3 C 0.018738 6 C 0.018724 9 C -0.037462 11 C 0.018724 14 C 0.018738 APT charges: 1 1 C -0.164991 2 H 0.022966 3 C 0.068019 4 H 0.009158 5 H -0.006144 6 C 0.068004 7 H -0.006201 8 H 0.009189 9 C -0.164991 10 H 0.022966 11 C 0.068004 12 H 0.009189 13 H -0.006201 14 C 0.068019 15 H -0.006144 16 H 0.009158 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.142025 3 C 0.071033 6 C 0.070992 9 C -0.142025 11 C 0.070992 14 C 0.071033 Electronic spatial extent (au): = 594.6794 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= -36.5231 YY= -41.6511 ZZ= -38.0323 XY= 1.4580 XZ= 0.9288 YZ= -3.8135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2124 YY= -2.9156 ZZ= 0.7032 XY= 1.4580 XZ= 0.9288 YZ= -3.8135 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= -87.0297 YYYY= -393.9205 ZZZZ= -336.0127 XXXY= -0.1320 XXXZ= -1.5698 YYYX= 8.0139 YYYZ= -35.5525 ZZZX= 3.7827 ZZZY= -25.5702 XXYY= -75.5833 XXZZ= -71.2732 YYZZ= -126.9982 XXYZ= -4.3350 YYXZ= 1.1584 ZZXY= 2.6095 N-N= 2.277175205048D+02 E-N=-9.937075890653D+02 KE= 2.311157081939D+02 Symmetry AG KE= 1.142071784310D+02 Symmetry AU KE= 1.169085297629D+02 Exact polarizability: 51.153 1.869 70.166 1.461 -2.655 72.700 Approx polarizability: 46.559 4.309 66.853 3.050 -4.570 71.155 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 --- -765.0513 -0.0007 -0.0007 -0.0005 2.7899 57.1804 Low frequencies --- 70.6369 202.0127 304.9136 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4699341 4.2610838 3.0533638 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 -- -765.0513 202.0127 304.9036 Red. masses -- 10.1329 2.3032 6.3219 Frc consts -- 3.4943 0.0554 0.3463 IR Inten -- 0.2697 1.4041 0.0000 Raman Activ -- 0.0000 0.0000 73.7721 Depolar (P) -- 0.0000 0.0000 0.2386 Depolar (U) -- 0.0000 0.0000 0.3853 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 -0.01 0.16 0.10 2 1 0.00 0.03 -0.04 0.00 0.12 -0.18 -0.02 0.19 0.12 3 6 0.05 -0.41 -0.18 0.16 0.01 0.04 -0.03 0.27 0.18 4 1 -0.03 -0.03 -0.03 0.33 0.04 -0.04 -0.01 0.22 0.15 5 1 -0.06 0.13 0.14 0.16 0.02 0.24 -0.01 0.15 0.10 6 6 -0.04 0.34 0.29 -0.16 -0.04 0.01 -0.03 0.27 0.16 7 1 0.06 -0.18 -0.06 -0.15 -0.23 0.09 -0.01 0.16 0.10 8 1 0.03 0.04 0.01 -0.33 0.02 -0.05 -0.01 0.23 0.14 9 6 0.00 0.07 -0.11 0.00 0.03 -0.05 0.01 -0.16 -0.10 10 1 0.00 0.03 -0.04 0.00 0.12 -0.18 0.02 -0.19 -0.12 11 6 -0.04 0.34 0.29 -0.16 -0.04 0.01 0.03 -0.27 -0.16 12 1 0.03 0.04 0.01 -0.33 0.02 -0.05 0.01 -0.23 -0.14 13 1 0.06 -0.18 -0.06 -0.15 -0.23 0.09 0.01 -0.16 -0.10 14 6 0.05 -0.41 -0.18 0.16 0.01 0.04 0.03 -0.27 -0.18 15 1 -0.06 0.13 0.14 0.16 0.02 0.24 0.01 -0.15 -0.10 16 1 -0.03 -0.03 -0.03 0.33 0.04 -0.04 0.01 -0.22 -0.15 4 5 6 AG AU AG Frequencies -- 378.0746 408.3211 496.4144 Red. masses -- 4.3104 1.9206 1.8449 Frc consts -- 0.3630 0.1887 0.2679 IR Inten -- 0.0000 5.1481 0.0000 Raman Activ -- 25.3002 0.0000 7.5762 Depolar (P) -- 0.7500 0.0000 0.7423 Depolar (U) -- 0.8571 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.10 0.11 -0.10 -0.07 0.12 -0.02 -0.01 2 1 0.00 -0.05 0.09 0.22 -0.39 -0.25 0.15 -0.11 -0.07 3 6 -0.03 0.08 0.25 -0.05 0.07 0.01 -0.07 0.05 -0.07 4 1 0.04 0.09 0.22 -0.08 -0.03 -0.01 -0.28 -0.05 0.01 5 1 -0.03 0.10 0.32 -0.09 0.29 0.02 -0.09 0.19 -0.29 6 6 0.03 -0.26 0.03 -0.05 0.04 0.06 -0.07 -0.04 0.08 7 1 0.04 -0.33 0.04 -0.08 0.14 0.26 -0.08 -0.18 0.30 8 1 -0.03 -0.24 0.01 -0.08 -0.02 -0.02 -0.28 -0.01 -0.05 9 6 0.00 0.07 -0.10 0.11 -0.10 -0.07 -0.12 0.02 0.01 10 1 0.00 0.05 -0.09 0.22 -0.39 -0.25 -0.15 0.11 0.07 11 6 -0.03 0.26 -0.03 -0.05 0.04 0.06 0.07 0.04 -0.08 12 1 0.03 0.24 -0.01 -0.08 -0.02 -0.02 0.28 0.01 0.05 13 1 -0.04 0.33 -0.04 -0.08 0.14 0.26 0.08 0.18 -0.30 14 6 0.03 -0.08 -0.25 -0.05 0.07 0.01 0.07 -0.05 0.07 15 1 0.03 -0.10 -0.32 -0.09 0.29 0.02 0.09 -0.19 0.29 16 1 -0.04 -0.09 -0.22 -0.08 -0.03 -0.01 0.28 0.05 -0.01 7 8 9 AU AG AU Frequencies -- 502.7654 521.2962 842.8298 Red. masses -- 1.6707 2.4453 1.2243 Frc consts -- 0.2488 0.3915 0.5124 IR Inten -- 3.7575 0.0000 34.0205 Raman Activ -- 0.0000 34.1018 0.0000 Depolar (P) -- 0.0000 0.5571 0.0000 Depolar (U) -- 0.0000 0.7155 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.04 0.04 0.18 0.11 0.00 -0.08 0.00 2 1 0.03 0.20 0.13 -0.08 0.47 0.29 -0.06 0.07 0.12 3 6 -0.02 0.01 -0.09 0.07 -0.02 -0.07 0.02 0.01 -0.01 4 1 -0.27 -0.02 0.03 -0.06 -0.03 0.00 0.05 -0.14 -0.08 5 1 -0.02 0.05 -0.36 0.08 -0.07 -0.21 0.06 -0.22 -0.16 6 6 -0.02 -0.07 0.05 0.07 -0.07 0.01 -0.01 0.05 -0.02 7 1 -0.02 -0.30 0.20 0.08 -0.22 0.03 -0.03 0.08 0.07 8 1 -0.27 0.02 -0.03 -0.06 -0.02 -0.03 -0.17 0.46 0.33 9 6 0.09 0.06 0.04 -0.04 -0.18 -0.11 0.00 -0.08 0.00 10 1 0.03 0.20 0.13 0.08 -0.47 -0.29 -0.06 0.07 0.12 11 6 -0.02 -0.07 0.05 -0.07 0.07 -0.01 -0.01 0.05 -0.02 12 1 -0.27 0.02 -0.03 0.06 0.02 0.03 -0.17 0.46 0.33 13 1 -0.02 -0.30 0.20 -0.08 0.22 -0.03 -0.03 0.08 0.07 14 6 -0.02 0.01 -0.09 -0.07 0.02 0.07 0.02 0.01 -0.01 15 1 -0.02 0.05 -0.36 -0.08 0.07 0.21 0.06 -0.22 -0.16 16 1 -0.27 -0.02 0.03 0.06 0.03 0.00 0.05 -0.14 -0.08 10 11 12 AU AG AG Frequencies -- 843.2449 846.3873 870.2984 Red. masses -- 1.3440 1.3500 1.0880 Frc consts -- 0.5631 0.5698 0.4855 IR Inten -- 51.1038 0.0000 0.0000 Raman Activ -- 0.0000 12.6401 0.5281 Depolar (P) -- 0.0000 0.7182 0.7499 Depolar (U) -- 0.0000 0.8360 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.08 0.04 -0.09 -0.06 0.00 -0.01 0.01 2 1 -0.09 0.19 0.06 -0.11 0.27 0.17 0.00 0.02 -0.03 3 6 0.00 0.01 0.05 0.02 -0.01 0.03 0.03 0.00 0.02 4 1 -0.17 0.50 0.28 -0.14 0.30 0.20 -0.21 0.18 0.20 5 1 0.00 0.01 -0.02 0.04 -0.13 -0.13 0.07 -0.20 -0.29 6 6 0.02 0.01 0.01 0.02 0.02 -0.02 -0.03 -0.02 0.01 7 1 0.06 -0.23 -0.12 0.05 -0.17 -0.06 -0.07 0.35 0.06 8 1 -0.02 0.06 0.04 -0.14 0.31 0.19 0.21 -0.26 -0.08 9 6 0.01 -0.07 -0.08 -0.04 0.09 0.06 0.00 0.01 -0.01 10 1 -0.09 0.19 0.06 0.11 -0.27 -0.17 0.00 -0.02 0.03 11 6 0.02 0.01 0.01 -0.02 -0.02 0.02 0.03 0.02 -0.01 12 1 -0.02 0.06 0.04 0.14 -0.31 -0.19 -0.21 0.26 0.08 13 1 0.06 -0.23 -0.12 -0.05 0.17 0.06 0.07 -0.35 -0.06 14 6 0.00 0.01 0.05 -0.02 0.01 -0.03 -0.03 0.00 -0.02 15 1 0.00 0.01 -0.02 -0.04 0.13 0.13 -0.07 0.20 0.29 16 1 -0.17 0.50 0.28 0.14 -0.30 -0.20 0.21 -0.18 -0.20 13 14 15 AU AG AU Frequencies -- 968.3954 1082.9215 1085.5790 Red. masses -- 1.1946 1.0933 1.0643 Frc consts -- 0.6601 0.7554 0.7390 IR Inten -- 10.2033 0.0000 0.4070 Raman Activ -- 0.0000 2.3744 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.06 0.10 0.00 0.13 -0.21 0.00 -0.12 0.18 3 6 -0.06 0.01 0.00 0.04 0.00 0.02 -0.03 0.00 -0.02 4 1 0.18 -0.10 -0.16 -0.16 -0.27 0.04 0.15 0.25 -0.04 5 1 -0.10 0.22 0.34 -0.01 0.30 -0.15 0.03 -0.35 0.11 6 6 0.06 0.00 -0.01 -0.04 -0.02 0.01 0.03 0.02 -0.01 7 1 0.11 -0.40 -0.05 0.00 0.01 -0.34 -0.02 0.05 0.36 8 1 -0.18 0.19 0.03 0.16 0.08 0.26 -0.16 -0.07 -0.24 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 0.10 0.00 -0.13 0.21 0.00 -0.12 0.18 11 6 0.06 0.00 -0.01 0.04 0.02 -0.01 0.03 0.02 -0.01 12 1 -0.18 0.19 0.03 -0.16 -0.08 -0.26 -0.16 -0.07 -0.24 13 1 0.11 -0.40 -0.05 0.00 -0.01 0.34 -0.02 0.05 0.36 14 6 -0.06 0.01 0.00 -0.04 0.00 -0.02 -0.03 0.00 -0.02 15 1 -0.10 0.22 0.34 0.01 -0.30 0.15 0.03 -0.35 0.11 16 1 0.18 -0.10 -0.16 0.16 0.27 -0.04 0.15 0.25 -0.04 16 17 18 AG AU AG Frequencies -- 1098.2833 1107.4283 1127.1951 Red. masses -- 1.5784 1.2904 1.3783 Frc consts -- 1.1217 0.9324 1.0318 IR Inten -- 0.0000 62.9274 0.0000 Raman Activ -- 19.5075 0.0000 33.8502 Depolar (P) -- 0.7500 0.0000 0.1651 Depolar (U) -- 0.8571 0.0000 0.2834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.05 0.02 -0.04 -0.03 -0.03 0.00 0.00 2 1 0.14 -0.28 -0.18 -0.16 0.38 0.24 -0.06 0.06 0.04 3 6 0.02 -0.08 0.04 -0.01 0.03 -0.06 0.00 0.02 -0.09 4 1 -0.22 0.16 0.24 0.18 0.05 -0.16 0.11 0.36 -0.05 5 1 -0.04 0.19 0.04 -0.04 0.18 0.19 -0.04 0.24 0.20 6 6 0.01 0.00 -0.09 -0.01 -0.05 0.05 0.00 -0.07 0.05 7 1 -0.04 0.12 0.16 -0.04 0.25 0.08 -0.04 0.28 0.13 8 1 -0.22 0.28 0.04 0.18 -0.12 0.11 0.11 0.11 0.34 9 6 0.01 -0.08 -0.05 0.02 -0.04 -0.03 0.03 0.00 0.00 10 1 -0.14 0.28 0.18 -0.16 0.38 0.24 0.06 -0.06 -0.04 11 6 -0.01 0.00 0.09 -0.01 -0.05 0.05 0.00 0.07 -0.05 12 1 0.22 -0.28 -0.04 0.18 -0.12 0.11 -0.11 -0.11 -0.34 13 1 0.04 -0.12 -0.16 -0.04 0.25 0.08 0.04 -0.28 -0.13 14 6 -0.02 0.08 -0.04 -0.01 0.03 -0.06 0.00 -0.02 0.09 15 1 0.04 -0.19 -0.04 -0.04 0.18 0.19 0.04 -0.24 -0.20 16 1 0.22 -0.16 -0.24 0.18 0.05 -0.16 -0.11 -0.36 0.05 19 20 21 AU AG AG Frequencies -- 1139.7223 1173.5253 1184.3073 Red. masses -- 1.5588 1.2463 1.2039 Frc consts -- 1.1930 1.0113 0.9949 IR Inten -- 4.1729 0.0000 0.0000 Raman Activ -- 0.0000 9.8048 9.7220 Depolar (P) -- 0.0000 0.7499 0.3821 Depolar (U) -- 0.0000 0.8571 0.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 0.00 0.01 -0.01 -0.04 0.02 0.02 2 1 -0.08 0.32 0.20 0.00 -0.01 0.01 0.11 -0.35 -0.22 3 6 -0.02 -0.02 0.09 -0.02 0.07 0.03 0.02 0.04 -0.04 4 1 -0.08 -0.39 0.02 0.09 -0.32 -0.14 0.04 0.19 0.00 5 1 -0.03 0.01 -0.02 0.05 -0.30 -0.15 0.09 -0.28 -0.17 6 6 -0.02 0.08 -0.06 0.02 -0.05 -0.05 0.03 -0.01 0.05 7 1 -0.03 -0.02 0.02 -0.05 0.26 0.20 0.09 -0.27 -0.18 8 1 -0.08 -0.15 -0.36 -0.09 0.27 0.23 0.05 0.07 0.17 9 6 0.06 -0.04 -0.02 0.00 -0.01 0.01 0.04 -0.02 -0.02 10 1 -0.08 0.32 0.20 0.00 0.01 -0.01 -0.11 0.35 0.22 11 6 -0.02 0.08 -0.06 -0.02 0.05 0.05 -0.03 0.01 -0.05 12 1 -0.08 -0.15 -0.36 0.09 -0.27 -0.23 -0.05 -0.07 -0.17 13 1 -0.03 -0.02 0.02 0.05 -0.26 -0.20 -0.09 0.27 0.18 14 6 -0.02 -0.02 0.09 0.02 -0.07 -0.03 -0.02 -0.04 0.04 15 1 -0.03 0.01 -0.02 -0.05 0.30 0.15 -0.09 0.28 0.17 16 1 -0.08 -0.39 0.02 -0.09 0.32 0.14 -0.04 -0.19 0.00 22 23 24 AU AU AG Frequencies -- 1194.2105 1370.5271 1397.6520 Red. masses -- 1.4359 1.5254 2.0620 Frc consts -- 1.2065 1.6881 2.3732 IR Inten -- 2.5379 2.7396 0.0000 Raman Activ -- 0.0000 0.0000 16.4042 Depolar (P) -- 0.0000 0.0000 0.1039 Depolar (U) -- 0.0000 0.0000 0.1882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.06 0.09 -0.16 -0.05 -0.03 2 1 0.00 0.04 0.02 0.01 -0.29 0.46 -0.18 -0.03 -0.01 3 6 0.02 -0.09 0.01 0.06 0.01 -0.05 0.09 0.03 0.00 4 1 -0.16 0.13 0.18 0.03 0.16 0.00 -0.06 -0.12 0.02 5 1 -0.07 0.37 0.15 0.03 0.24 -0.07 0.05 0.33 -0.29 6 6 0.02 -0.03 -0.09 -0.06 0.04 -0.03 0.09 0.02 0.03 7 1 -0.07 0.30 0.27 -0.03 -0.04 -0.25 0.05 -0.11 0.42 8 1 -0.16 0.22 0.04 -0.03 -0.07 -0.14 -0.06 -0.04 -0.12 9 6 0.00 0.03 0.02 0.00 -0.06 0.09 0.16 0.05 0.03 10 1 0.00 0.04 0.02 0.01 -0.29 0.46 0.18 0.03 0.01 11 6 0.02 -0.03 -0.09 -0.06 0.04 -0.03 -0.09 -0.02 -0.03 12 1 -0.16 0.22 0.04 -0.03 -0.07 -0.14 0.06 0.04 0.12 13 1 -0.07 0.30 0.27 -0.03 -0.04 -0.25 -0.05 0.11 -0.42 14 6 0.02 -0.09 0.01 0.06 0.01 -0.05 -0.09 -0.03 0.00 15 1 -0.07 0.37 0.15 0.03 0.24 -0.07 -0.05 -0.33 0.29 16 1 -0.16 0.13 0.18 0.03 0.16 0.00 0.06 0.12 -0.02 25 26 27 AU AG AU Frequencies -- 1410.9703 1419.2029 1580.5251 Red. masses -- 2.0788 1.3337 1.3708 Frc consts -- 2.4383 1.5828 2.0175 IR Inten -- 2.4826 0.0000 8.3450 Raman Activ -- 0.0000 39.9332 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 0.03 0.00 -0.04 0.06 0.00 -0.06 0.10 2 1 0.18 0.02 0.01 0.01 -0.33 0.53 0.00 0.26 -0.41 3 6 -0.09 -0.05 0.00 0.05 0.04 -0.02 -0.03 -0.01 -0.02 4 1 0.03 0.17 0.02 0.05 0.00 -0.04 0.23 0.19 -0.11 5 1 -0.05 -0.30 0.29 0.04 0.15 -0.13 -0.03 0.09 -0.13 6 6 -0.09 -0.02 -0.04 -0.05 0.00 -0.05 0.03 0.02 0.00 7 1 -0.06 0.13 -0.40 -0.05 0.05 -0.20 0.03 0.08 -0.14 8 1 0.03 0.09 0.15 -0.05 0.04 -0.02 -0.23 0.01 -0.21 9 6 0.16 0.05 0.03 0.00 0.04 -0.06 0.00 -0.06 0.10 10 1 0.18 0.02 0.01 -0.01 0.33 -0.53 0.00 0.26 -0.41 11 6 -0.09 -0.02 -0.04 0.05 0.00 0.05 0.03 0.02 0.00 12 1 0.03 0.09 0.15 0.05 -0.04 0.02 -0.23 0.01 -0.21 13 1 -0.06 0.13 -0.40 0.05 -0.05 0.20 0.03 0.08 -0.14 14 6 -0.09 -0.05 0.00 -0.05 -0.04 0.02 -0.03 -0.01 -0.02 15 1 -0.05 -0.30 0.29 -0.04 -0.15 0.13 -0.03 0.09 -0.13 16 1 0.03 0.17 0.02 -0.05 0.00 0.04 0.23 0.19 -0.11 28 29 30 AG AU AU Frequencies -- 1604.5586 1677.8868 1680.0915 Red. masses -- 1.2129 1.4852 1.2453 Frc consts -- 1.8398 2.4635 2.0710 IR Inten -- 0.0000 0.0048 9.5268 Raman Activ -- 28.1307 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 0.08 -0.02 -0.02 -0.01 2 1 0.00 0.15 -0.24 0.00 0.13 -0.20 -0.03 -0.01 0.00 3 6 -0.02 0.00 0.01 0.03 0.03 -0.07 0.03 0.04 -0.04 4 1 0.30 0.16 -0.13 -0.28 -0.03 0.08 -0.32 -0.14 0.09 5 1 -0.02 0.09 -0.26 0.04 -0.10 0.35 0.05 -0.12 0.30 6 6 0.02 0.00 0.00 -0.02 0.05 -0.05 0.04 -0.02 0.06 7 1 0.02 0.19 -0.20 -0.03 -0.26 0.23 0.05 0.23 -0.25 8 1 -0.30 0.04 -0.20 0.27 -0.05 0.05 -0.33 0.02 -0.16 9 6 0.00 0.05 -0.08 0.00 -0.05 0.08 -0.02 -0.02 -0.01 10 1 0.00 -0.15 0.24 0.00 0.13 -0.20 -0.03 -0.01 0.00 11 6 -0.02 0.00 0.00 -0.02 0.05 -0.05 0.04 -0.02 0.06 12 1 0.30 -0.04 0.20 0.27 -0.05 0.05 -0.33 0.02 -0.16 13 1 -0.02 -0.19 0.20 -0.03 -0.26 0.23 0.05 0.23 -0.25 14 6 0.02 0.00 -0.01 0.03 0.03 -0.07 0.03 0.04 -0.04 15 1 0.02 -0.09 0.26 0.04 -0.10 0.35 0.05 -0.12 0.30 16 1 -0.30 -0.16 0.13 -0.28 -0.03 0.08 -0.32 -0.14 0.09 31 32 33 AG AG AU Frequencies -- 1681.0825 1750.0471 3308.2957 Red. masses -- 1.2446 2.7682 1.0752 Frc consts -- 2.0723 4.9952 6.9335 IR Inten -- 0.0000 0.0000 22.4459 Raman Activ -- 14.5179 39.1563 0.0000 Depolar (P) -- 0.7478 0.7500 0.0000 Depolar (U) -- 0.8557 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 -0.12 0.18 -0.05 -0.01 -0.01 2 1 0.03 0.01 0.01 0.00 0.19 -0.30 0.55 0.16 0.10 3 6 -0.04 -0.04 0.04 0.03 0.08 -0.09 0.00 -0.01 0.02 4 1 0.33 0.13 -0.10 -0.21 -0.02 0.00 -0.12 0.06 -0.21 5 1 -0.06 0.12 -0.30 0.07 -0.14 0.28 0.12 0.02 0.01 6 6 -0.04 0.02 -0.06 -0.03 0.05 -0.11 0.00 0.01 -0.01 7 1 -0.05 -0.22 0.24 -0.07 -0.19 0.25 0.12 0.01 0.01 8 1 0.33 -0.03 0.16 0.21 0.01 0.01 -0.11 -0.17 0.15 9 6 -0.02 -0.02 -0.01 0.00 0.12 -0.18 -0.05 -0.01 -0.01 10 1 -0.03 -0.01 -0.01 0.00 -0.19 0.30 0.55 0.16 0.10 11 6 0.04 -0.02 0.06 0.03 -0.05 0.11 0.00 0.01 -0.01 12 1 -0.33 0.03 -0.16 -0.21 -0.01 -0.01 -0.11 -0.17 0.15 13 1 0.05 0.22 -0.24 0.07 0.19 -0.25 0.12 0.01 0.01 14 6 0.04 0.04 -0.04 -0.03 -0.08 0.09 0.00 -0.01 0.02 15 1 0.06 -0.12 0.30 -0.07 0.14 -0.28 0.12 0.02 0.01 16 1 -0.33 -0.13 0.10 0.21 0.02 0.00 -0.12 0.06 -0.21 34 35 36 AG AG AU Frequencies -- 3309.4664 3315.7805 3319.7185 Red. masses -- 1.0778 1.0587 1.0559 Frc consts -- 6.9552 6.8582 6.8562 IR Inten -- 0.0000 0.0000 33.8837 Raman Activ -- 92.9673 36.9825 0.0000 Depolar (P) -- 0.7488 0.7495 0.0000 Depolar (U) -- 0.8564 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.58 -0.17 -0.10 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.01 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.03 4 1 0.10 -0.05 0.19 0.18 -0.09 0.31 -0.17 0.08 -0.30 5 1 -0.10 -0.02 -0.01 -0.33 -0.05 -0.01 0.33 0.05 0.01 6 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.02 -0.02 0.02 7 1 -0.10 -0.01 -0.01 0.33 0.04 0.04 -0.34 -0.04 -0.04 8 1 0.10 0.15 -0.13 -0.17 -0.25 0.22 0.17 0.25 -0.22 9 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.58 0.17 0.10 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.01 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.02 12 1 -0.10 -0.15 0.13 0.17 0.25 -0.22 0.17 0.25 -0.22 13 1 0.10 0.01 0.01 -0.33 -0.04 -0.04 -0.34 -0.04 -0.04 14 6 0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.03 15 1 0.10 0.02 0.01 0.33 0.05 0.01 0.33 0.05 0.01 16 1 -0.10 0.05 -0.19 -0.18 0.09 -0.31 -0.17 0.08 -0.30 37 38 39 AU AG AU Frequencies -- 3322.7191 3327.1613 3394.1249 Red. masses -- 1.0721 1.0686 1.1159 Frc consts -- 6.9740 6.9698 7.5742 IR Inten -- 32.0244 0.0000 6.1975 Raman Activ -- 0.0000 370.7280 0.0000 Depolar (P) -- 0.0000 0.0784 0.0000 Depolar (U) -- 0.0000 0.1454 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.34 -0.10 -0.06 0.29 0.09 0.05 0.00 0.00 0.00 3 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.04 0.00 0.02 4 1 -0.14 0.07 -0.25 0.14 -0.07 0.26 -0.15 0.08 -0.29 5 1 0.32 0.05 0.01 -0.33 -0.06 -0.01 -0.35 -0.06 0.00 6 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.04 -0.02 0.01 7 1 0.30 0.04 0.04 -0.33 -0.04 -0.04 0.36 0.04 0.05 8 1 -0.12 -0.18 0.16 0.13 0.20 -0.18 0.15 0.23 -0.21 9 6 0.03 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 10 1 -0.34 -0.10 -0.06 -0.29 -0.09 -0.05 0.00 0.00 0.00 11 6 -0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.04 -0.02 0.01 12 1 -0.12 -0.18 0.16 -0.13 -0.20 0.18 0.15 0.23 -0.21 13 1 0.30 0.04 0.04 0.33 0.04 0.04 0.36 0.04 0.05 14 6 -0.02 -0.01 0.02 -0.02 -0.01 0.02 0.04 0.00 0.02 15 1 0.32 0.05 0.01 0.33 0.06 0.01 -0.35 -0.06 0.00 16 1 -0.14 0.07 -0.25 -0.14 0.07 -0.26 -0.15 0.08 -0.29 40 41 42 AG AG AU Frequencies -- 3398.1617 3398.9996 3402.3846 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5846 7.5953 7.5966 IR Inten -- 0.0000 0.0000 39.0833 Raman Activ -- 103.3655 130.6800 0.0000 Depolar (P) -- 0.7471 0.6719 0.0000 Depolar (U) -- 0.8553 0.8038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.02 0.00 -0.01 0.12 0.03 0.02 -0.13 -0.04 -0.02 3 6 -0.04 0.00 -0.02 -0.05 0.00 -0.03 0.04 0.00 0.02 4 1 0.12 -0.07 0.24 0.17 -0.09 0.32 -0.15 0.08 -0.28 5 1 0.31 0.05 0.00 0.41 0.07 0.00 -0.37 -0.06 0.00 6 6 0.05 0.02 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 7 1 -0.42 -0.04 -0.05 0.29 0.03 0.04 -0.36 -0.03 -0.05 8 1 -0.16 -0.25 0.23 0.12 0.19 -0.17 -0.14 -0.21 0.19 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.02 0.00 0.01 -0.12 -0.03 -0.02 -0.13 -0.04 -0.02 11 6 -0.05 -0.02 0.01 0.03 0.02 -0.01 0.04 0.02 -0.01 12 1 0.16 0.25 -0.23 -0.12 -0.19 0.17 -0.14 -0.21 0.19 13 1 0.42 0.04 0.05 -0.29 -0.03 -0.04 -0.36 -0.03 -0.05 14 6 0.04 0.00 0.02 0.05 0.00 0.03 0.04 0.00 0.02 15 1 -0.31 -0.05 0.00 -0.41 -0.07 0.00 -0.37 -0.06 0.00 16 1 -0.12 0.07 -0.24 -0.17 0.09 -0.32 -0.15 0.08 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.62005 492.61671 774.60010 X 0.01221 0.01049 0.99987 Y 0.84555 -0.53388 -0.00473 Z 0.53376 0.84549 -0.01539 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21893 0.17582 0.11182 Rotational constants (GHZ): 4.56180 3.66358 2.32990 1 imaginary frequencies ignored. Zero-point vibrational energy 397444.1 (Joules/Mol) 94.99143 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.65 438.69 543.96 587.48 714.23 (Kelvin) 723.37 750.03 1212.64 1213.24 1217.76 1252.16 1393.30 1558.08 1561.90 1580.18 1593.34 1621.78 1639.80 1688.44 1703.95 1718.20 1971.88 2010.91 2030.07 2041.91 2274.02 2308.60 2414.10 2417.27 2418.70 2517.92 4759.89 4761.58 4770.66 4776.33 4780.65 4787.04 4883.38 4889.19 4890.40 4895.27 Zero-point correction= 0.151378 (Hartree/Particle) Thermal correction to Energy= 0.157020 Thermal correction to Enthalpy= 0.157964 Thermal correction to Gibbs Free Energy= 0.122592 Sum of electronic and zero-point Energies= -231.463807 Sum of electronic and thermal Energies= -231.458165 Sum of electronic and thermal Enthalpies= -231.457221 Sum of electronic and thermal Free Energies= -231.492593 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.531 21.811 74.446 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.754 15.849 8.802 Vibration 1 0.639 1.837 2.115 Vibration 2 0.696 1.664 1.390 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.933 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.408892D-56 -56.388391 -129.839068 Total V=0 0.174072D+14 13.240728 30.487903 Vib (Bot) 0.100585D-68 -68.997467 -158.872539 Vib (Bot) 1 0.986281D+00 -0.005999 -0.013814 Vib (Bot) 2 0.621996D+00 -0.206213 -0.474822 Vib (Bot) 3 0.478870D+00 -0.319782 -0.736326 Vib (Bot) 4 0.433835D+00 -0.362675 -0.835090 Vib (Bot) 5 0.332133D+00 -0.478688 -1.102221 Vib (Bot) 6 0.326095D+00 -0.486656 -1.120566 Vib (Bot) 7 0.309271D+00 -0.509660 -1.173537 Vib (V=0) 0.428205D+01 0.631652 1.454432 Vib (V=0) 1 0.160578D+01 0.205686 0.473610 Vib (V=0) 2 0.129805D+01 0.113290 0.260861 Vib (V=0) 3 0.119233D+01 0.076395 0.175907 Vib (V=0) 4 0.116198D+01 0.065197 0.150123 Vib (V=0) 5 0.110026D+01 0.041495 0.095547 Vib (V=0) 6 0.109694D+01 0.040183 0.092525 Vib (V=0) 7 0.108792D+01 0.036597 0.084267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139085D+06 5.143279 11.842837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043578 -0.000053551 -0.000009710 2 1 0.000001458 0.000004169 -0.000011334 3 6 0.002370018 -0.009328741 -0.005939620 4 1 -0.000019021 0.000012851 0.000016905 5 1 0.000001433 -0.000011379 -0.000033080 6 6 0.002218311 -0.009312039 -0.005901661 7 1 0.000022220 0.000022531 -0.000010257 8 1 0.000027260 -0.000009354 0.000007856 9 6 -0.000043578 0.000053551 0.000009710 10 1 -0.000001458 -0.000004169 0.000011334 11 6 -0.002218311 0.009312039 0.005901661 12 1 -0.000027260 0.000009354 -0.000007856 13 1 -0.000022220 -0.000022531 0.000010257 14 6 -0.002370018 0.009328741 0.005939620 15 1 -0.000001433 0.000011379 0.000033080 16 1 0.000019021 -0.000012851 -0.000016905 ------------------------------------------------------------------- Cartesian Forces: Max 0.009328741 RMS 0.003255733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008365304 RMS 0.001324060 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 --- 0.00362 0.00875 0.00969 0.01355 0.01596 Eigenvalues --- 0.01745 0.02561 0.02674 0.02887 0.03156 Eigenvalues --- 0.03358 0.03477 0.03548 0.04201 0.05333 Eigenvalues --- 0.05341 0.05896 0.06441 0.06528 0.06903 Eigenvalues --- 0.07160 0.07926 0.14031 0.14260 0.14512 Eigenvalues --- 0.14806 0.33282 0.35381 0.35546 0.35831 Eigenvalues --- 0.36823 0.38790 0.38887 0.39733 0.39763 Eigenvalues --- 0.40013 0.40037 0.46658 0.52184 0.56756 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D33 D21 1 0.22066 -0.22066 -0.21090 -0.21090 -0.20869 D34 D23 D36 D20 D37 1 -0.20869 -0.19885 -0.19885 -0.19664 -0.19664 Eigenvalue 1 is 3.62D-03 should be less than 0.000000 Eigenvector: R7 R11 D24 D33 D21 1 0.22066 -0.22066 -0.21090 -0.21090 -0.20869 D34 D23 D36 D20 D37 1 -0.20869 -0.19885 -0.19885 -0.19664 -0.19664 Angle between quadratic step and forces= 40.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038853 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.61037 -0.00002 0.00000 -0.00008 -0.00008 2.61028 R3 2.61025 0.00000 0.00000 0.00003 0.00003 2.61028 R4 2.03005 0.00058 0.00000 0.00000 0.00000 2.03005 R5 2.02749 0.00000 0.00000 0.00001 0.00001 2.02750 R6 4.15740 -0.00837 0.00000 0.00000 0.00000 4.15740 R7 4.99798 -0.00281 0.00000 0.00136 0.00136 4.99933 R8 2.02758 0.00030 0.00000 -0.00008 -0.00008 2.02750 R9 2.03003 0.00000 0.00000 0.00001 0.00001 2.03005 R10 4.15740 -0.00837 0.00000 0.00000 0.00000 4.15740 R11 4.99798 -0.00281 0.00000 0.00136 0.00136 4.99933 R12 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.61025 0.00000 0.00000 0.00003 0.00003 2.61028 R14 2.61037 -0.00002 0.00000 -0.00008 -0.00008 2.61028 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03005 R16 2.02758 0.00030 0.00000 -0.00008 -0.00008 2.02750 R17 2.02749 0.00000 0.00000 0.00001 0.00001 2.02750 R18 2.03005 0.00058 0.00000 0.00000 0.00000 2.03005 A1 2.06107 -0.00021 0.00000 0.00019 0.00019 2.06126 A2 2.06131 0.00010 0.00000 -0.00006 -0.00006 2.06125 A3 2.12891 0.00018 0.00000 -0.00007 -0.00007 2.12884 A4 2.09479 -0.00018 0.00000 0.00023 0.00023 2.09502 A5 2.09064 0.00014 0.00000 -0.00028 -0.00028 2.09036 A6 1.73881 -0.00035 0.00000 0.00017 0.00017 1.73898 A7 2.00712 -0.00026 0.00000 0.00001 0.00001 2.00713 A8 1.73056 0.00120 0.00000 0.00026 0.00026 1.73081 A9 1.63942 -0.00016 0.00000 -0.00038 -0.00038 1.63904 A10 1.24142 -0.00135 0.00000 -0.00026 -0.00026 1.24116 A11 2.09000 -0.00066 0.00000 0.00036 0.00036 2.09036 A12 2.09534 0.00008 0.00000 -0.00031 -0.00031 2.09503 A13 1.73952 0.00000 0.00000 -0.00055 -0.00055 1.73898 A14 2.00704 0.00010 0.00000 0.00009 0.00009 2.00713 A15 1.63860 0.00122 0.00000 0.00043 0.00043 1.63903 A16 1.73097 -0.00015 0.00000 -0.00015 -0.00015 1.73082 A17 1.32149 -0.00138 0.00000 -0.00040 -0.00040 1.32110 A18 2.06131 0.00010 0.00000 -0.00006 -0.00006 2.06125 A19 2.06107 -0.00021 0.00000 0.00019 0.00019 2.06126 A20 2.12891 0.00018 0.00000 -0.00007 -0.00007 2.12884 A21 1.73952 0.00000 0.00000 -0.00055 -0.00055 1.73898 A22 1.73097 -0.00015 0.00000 -0.00015 -0.00015 1.73082 A23 1.63860 0.00122 0.00000 0.00043 0.00043 1.63903 A24 2.09534 0.00008 0.00000 -0.00031 -0.00031 2.09503 A25 2.09000 -0.00066 0.00000 0.00036 0.00036 2.09036 A26 2.00704 0.00010 0.00000 0.00009 0.00009 2.00713 A27 1.32149 -0.00138 0.00000 -0.00040 -0.00040 1.32110 A28 1.73881 -0.00035 0.00000 0.00017 0.00017 1.73898 A29 1.63942 -0.00016 0.00000 -0.00038 -0.00038 1.63904 A30 1.73056 0.00120 0.00000 0.00026 0.00026 1.73081 A31 2.09064 0.00014 0.00000 -0.00028 -0.00028 2.09036 A32 2.09479 -0.00018 0.00000 0.00023 0.00023 2.09502 A33 2.00712 -0.00026 0.00000 0.00001 0.00001 2.00713 A34 1.24142 -0.00135 0.00000 -0.00026 -0.00026 1.24116 D1 0.25052 0.00102 0.00000 0.00082 0.00082 0.25134 D2 2.92560 0.00023 0.00000 0.00074 0.00074 2.92635 D3 -1.60863 -0.00013 0.00000 0.00032 0.00032 -1.60831 D4 3.11823 0.00133 0.00000 0.00108 0.00108 3.11932 D5 -0.48987 0.00053 0.00000 0.00101 0.00101 -0.48886 D6 1.25908 0.00017 0.00000 0.00058 0.00058 1.25967 D7 -2.92673 0.00117 0.00000 0.00037 0.00037 -2.92636 D8 -0.25209 0.00005 0.00000 0.00075 0.00075 -0.25134 D9 1.60822 -0.00010 0.00000 0.00009 0.00009 1.60831 D10 0.48878 0.00091 0.00000 0.00006 0.00006 0.48884 D11 -3.11977 -0.00021 0.00000 0.00044 0.00044 -3.11933 D12 -1.25946 -0.00036 0.00000 -0.00021 -0.00021 -1.25967 D13 -1.49814 0.00021 0.00000 -0.00049 -0.00049 -1.49863 D14 2.08873 0.00087 0.00000 -0.00035 -0.00035 2.08838 D15 0.36557 0.00051 0.00000 -0.00005 -0.00005 0.36552 D16 -0.95968 0.00008 0.00000 -0.00020 -0.00020 -0.95988 D17 -3.10346 0.00004 0.00000 0.00035 0.00035 -3.10311 D18 1.15336 -0.00030 0.00000 0.00018 0.00018 1.15354 D19 -3.10254 0.00002 0.00000 -0.00057 -0.00057 -3.10311 D20 1.03687 -0.00003 0.00000 -0.00003 -0.00003 1.03684 D21 -0.98949 -0.00037 0.00000 -0.00019 -0.00019 -0.98969 D22 1.15409 0.00013 0.00000 -0.00054 -0.00054 1.15355 D23 -0.98969 0.00009 0.00000 0.00000 0.00000 -0.98969 D24 -3.01605 -0.00026 0.00000 -0.00016 -0.00016 -3.01622 D25 -0.84315 0.00075 0.00000 0.00003 0.00003 -0.84313 D26 -2.15874 -0.00107 0.00000 0.00034 0.00034 -2.15840 D27 1.42724 -0.00001 0.00000 0.00009 0.00009 1.42733 D28 -0.35312 -0.00046 0.00000 0.00003 0.00003 -0.35309 D29 0.95968 -0.00008 0.00000 0.00020 0.00020 0.95988 D30 -1.15409 -0.00013 0.00000 0.00054 0.00054 -1.15355 D31 3.10254 -0.00002 0.00000 0.00057 0.00057 3.10311 D32 -1.15336 0.00030 0.00000 -0.00018 -0.00018 -1.15354 D33 3.01605 0.00026 0.00000 0.00016 0.00016 3.01622 D34 0.98949 0.00037 0.00000 0.00019 0.00019 0.98969 D35 3.10346 -0.00004 0.00000 -0.00035 -0.00035 3.10311 D36 0.98969 -0.00009 0.00000 0.00000 0.00000 0.98969 D37 -1.03687 0.00003 0.00000 0.00003 0.00003 -1.03684 D38 0.84315 -0.00075 0.00000 -0.00003 -0.00003 0.84313 D39 -1.60822 0.00010 0.00000 -0.00009 -0.00009 -1.60831 D40 0.25209 -0.00005 0.00000 -0.00075 -0.00075 0.25134 D41 2.92673 -0.00117 0.00000 -0.00037 -0.00037 2.92636 D42 1.25946 0.00036 0.00000 0.00021 0.00021 1.25967 D43 3.11977 0.00021 0.00000 -0.00044 -0.00044 3.11933 D44 -0.48878 -0.00091 0.00000 -0.00006 -0.00006 -0.48884 D45 1.60863 0.00013 0.00000 -0.00032 -0.00032 1.60831 D46 -2.92560 -0.00023 0.00000 -0.00074 -0.00074 -2.92635 D47 -0.25052 -0.00102 0.00000 -0.00082 -0.00082 -0.25134 D48 -1.25908 -0.00017 0.00000 -0.00058 -0.00058 -1.25967 D49 0.48987 -0.00053 0.00000 -0.00101 -0.00101 0.48886 D50 -3.11823 -0.00133 0.00000 -0.00108 -0.00108 -3.11932 D51 0.35312 0.00046 0.00000 -0.00003 -0.00003 0.35309 D52 2.15874 0.00107 0.00000 -0.00034 -0.00034 2.15840 D53 -1.42724 0.00001 0.00000 -0.00009 -0.00009 -1.42733 D54 -0.36557 -0.00051 0.00000 0.00005 0.00005 -0.36552 D55 1.49814 -0.00021 0.00000 0.00049 0.00049 1.49863 D56 -2.08873 -0.00087 0.00000 0.00035 0.00035 -2.08838 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001658 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-2.347110D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0006 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0084 ! ! R7 R(4,13) 2.6448 -DE/DX = -0.0028 ! ! R8 R(6,7) 1.0729 -DE/DX = 0.0003 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,14) 2.2 -DE/DX = -0.0084 ! ! R11 R(7,16) 2.6448 -DE/DX = -0.0028 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3813 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3813 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0729 -DE/DX = 0.0003 ! ! R17 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0743 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 118.0905 -DE/DX = -0.0002 ! ! A2 A(2,1,6) 118.1045 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 121.9775 -DE/DX = 0.0002 ! ! A4 A(1,3,4) 120.0226 -DE/DX = -0.0002 ! ! A5 A(1,3,5) 119.7848 -DE/DX = 0.0001 ! ! A6 A(1,3,11) 99.6264 -DE/DX = -0.0003 ! ! A7 A(4,3,5) 114.9996 -DE/DX = -0.0003 ! ! A8 A(4,3,11) 99.1537 -DE/DX = 0.0012 ! ! A9 A(5,3,11) 93.932 -DE/DX = -0.0002 ! ! A10 A(3,4,13) 71.1282 -DE/DX = -0.0014 ! ! A11 A(1,6,7) 119.7481 -DE/DX = -0.0007 ! ! A12 A(1,6,8) 120.0542 -DE/DX = 0.0001 ! ! A13 A(1,6,14) 99.6673 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.9947 -DE/DX = 0.0001 ! ! A15 A(7,6,14) 93.885 -DE/DX = 0.0012 ! ! A16 A(8,6,14) 99.1773 -DE/DX = -0.0001 ! ! A17 A(6,7,16) 75.7161 -DE/DX = -0.0014 ! ! A18 A(10,9,11) 118.1045 -DE/DX = 0.0001 ! ! A19 A(10,9,14) 118.0905 -DE/DX = -0.0002 ! ! A20 A(11,9,14) 121.9775 -DE/DX = 0.0002 ! ! A21 A(3,11,9) 99.6673 -DE/DX = 0.0 ! ! A22 A(3,11,12) 99.1773 -DE/DX = -0.0001 ! ! A23 A(3,11,13) 93.885 -DE/DX = 0.0012 ! ! A24 A(9,11,12) 120.0542 -DE/DX = 0.0001 ! ! A25 A(9,11,13) 119.7481 -DE/DX = -0.0007 ! ! A26 A(12,11,13) 114.9947 -DE/DX = 0.0001 ! ! A27 A(4,13,11) 75.7161 -DE/DX = -0.0014 ! ! A28 A(6,14,9) 99.6264 -DE/DX = -0.0003 ! ! A29 A(6,14,15) 93.932 -DE/DX = -0.0002 ! ! A30 A(6,14,16) 99.1537 -DE/DX = 0.0012 ! ! A31 A(9,14,15) 119.7848 -DE/DX = 0.0001 ! ! A32 A(9,14,16) 120.0226 -DE/DX = -0.0002 ! ! A33 A(15,14,16) 114.9996 -DE/DX = -0.0003 ! ! A34 A(7,16,14) 71.1282 -DE/DX = -0.0014 ! ! D1 D(2,1,3,4) 14.3537 -DE/DX = 0.001 ! ! D2 D(2,1,3,5) 167.6247 -DE/DX = 0.0002 ! ! D3 D(2,1,3,11) -92.1677 -DE/DX = -0.0001 ! ! D4 D(6,1,3,4) 178.6616 -DE/DX = 0.0013 ! ! D5 D(6,1,3,5) -28.0673 -DE/DX = 0.0005 ! ! D6 D(6,1,3,11) 72.1402 -DE/DX = 0.0002 ! ! D7 D(2,1,6,7) -167.6891 -DE/DX = 0.0012 ! ! D8 D(2,1,6,8) -14.4437 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 92.144 -DE/DX = -0.0001 ! ! D10 D(3,1,6,7) 28.005 -DE/DX = 0.0009 ! ! D11 D(3,1,6,8) -178.7496 -DE/DX = -0.0002 ! ! D12 D(3,1,6,14) -72.1619 -DE/DX = -0.0004 ! ! D13 D(1,3,4,13) -85.837 -DE/DX = 0.0002 ! ! D14 D(5,3,4,13) 119.6754 -DE/DX = 0.0009 ! ! D15 D(11,3,4,13) 20.9457 -DE/DX = 0.0005 ! ! D16 D(1,3,11,9) -54.9857 -DE/DX = 0.0001 ! ! D17 D(1,3,11,12) -177.8152 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 66.0828 -DE/DX = -0.0003 ! ! D19 D(4,3,11,9) -177.7622 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 59.4082 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -56.6937 -DE/DX = -0.0004 ! ! D22 D(5,3,11,9) 66.1244 -DE/DX = 0.0001 ! ! D23 D(5,3,11,12) -56.7051 -DE/DX = 0.0001 ! ! D24 D(5,3,11,13) -172.8071 -DE/DX = -0.0003 ! ! D25 D(3,4,13,11) -48.3091 -DE/DX = 0.0008 ! ! D26 D(1,6,7,16) -123.6868 -DE/DX = -0.0011 ! ! D27 D(8,6,7,16) 81.7749 -DE/DX = 0.0 ! ! D28 D(14,6,7,16) -20.2323 -DE/DX = -0.0005 ! ! D29 D(1,6,14,9) 54.9857 -DE/DX = -0.0001 ! ! D30 D(1,6,14,15) -66.1244 -DE/DX = -0.0001 ! ! D31 D(1,6,14,16) 177.7622 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) -66.0828 -DE/DX = 0.0003 ! ! D33 D(7,6,14,15) 172.8071 -DE/DX = 0.0003 ! ! D34 D(7,6,14,16) 56.6937 -DE/DX = 0.0004 ! ! D35 D(8,6,14,9) 177.8152 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.7051 -DE/DX = -0.0001 ! ! D37 D(8,6,14,16) -59.4082 -DE/DX = 0.0 ! ! D38 D(6,7,16,14) 48.3091 -DE/DX = -0.0008 ! ! D39 D(10,9,11,3) -92.144 -DE/DX = 0.0001 ! ! D40 D(10,9,11,12) 14.4437 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 167.6891 -DE/DX = -0.0012 ! ! D42 D(14,9,11,3) 72.1619 -DE/DX = 0.0004 ! ! D43 D(14,9,11,12) 178.7496 -DE/DX = 0.0002 ! ! D44 D(14,9,11,13) -28.005 -DE/DX = -0.0009 ! ! D45 D(10,9,14,6) 92.1677 -DE/DX = 0.0001 ! ! D46 D(10,9,14,15) -167.6247 -DE/DX = -0.0002 ! ! D47 D(10,9,14,16) -14.3537 -DE/DX = -0.001 ! ! D48 D(11,9,14,6) -72.1402 -DE/DX = -0.0002 ! ! D49 D(11,9,14,15) 28.0673 -DE/DX = -0.0005 ! ! D50 D(11,9,14,16) -178.6616 -DE/DX = -0.0013 ! ! D51 D(3,11,13,4) 20.2323 -DE/DX = 0.0005 ! ! D52 D(9,11,13,4) 123.6868 -DE/DX = 0.0011 ! ! D53 D(12,11,13,4) -81.7749 -DE/DX = 0.0 ! ! D54 D(6,14,16,7) -20.9457 -DE/DX = -0.0005 ! ! D55 D(9,14,16,7) 85.837 -DE/DX = -0.0002 ! ! D56 D(15,14,16,7) -119.6754 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- 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_part2||0,1|C,0.3389876926,1.2143903464,0.7605058487|H,1.3600770117 ,1.507085519,0.9321713307|C,-0.2153063443,0.2658851655,1.597891403|H,0 .2735732897,0.0115112866,2.5200171705|H,-1.2748220061,0.0974298341,1.5 849159963|C,-0.240685485,1.5526292448,-0.4467711166|H,-1.3015996143,1. 4549907739,-0.5738459295|H,0.2276478675,2.2802756316,-1.0833243348|C,- 0.3389876926,-1.2143903464,-0.7605058487|H,-1.3600770117,-1.507085519, -0.9321713307|C,0.240685485,-1.5526292448,0.4467711166|H,-0.2276478675 ,-2.2802756316,1.0833243348|H,1.3015996143,-1.4549907739,0.5738459295| C,0.2153063443,-0.2658851655,-1.597891403|H,1.2748220061,-0.0974298341 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:51:18 2015.