Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk Default route: MaxDisk=10GB -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- boat ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69187 1.0042 1.06996 C 0.37166 0.18249 1.38977 C 0.37166 -1.16148 1.06997 C 0.37166 -1.16148 -1.06997 C 0.37166 0.18249 -1.38977 C -0.69187 1.0042 -1.06996 H -1.68638 0.59896 1.09616 H -0.6307 2.05649 1.27555 H 1.32452 0.65049 1.56765 H -0.55734 -1.70029 1.09594 H 1.24122 -1.75689 1.27658 H 1.24122 -1.75689 -1.27658 H -0.55734 -1.70029 -1.09594 H 1.32452 0.65049 -1.56765 H -0.6307 2.05649 -1.27555 H -1.68638 0.59896 -1.09616 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.14D+00. Add virtual bond connecting atoms H16 and H7 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.1399 estimate D2E/DX2 ! ! R3 R(1,7) 1.0742 estimate D2E/DX2 ! ! R4 R(1,8) 1.0739 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,9) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1399 estimate D2E/DX2 ! ! R8 R(3,10) 1.0743 estimate D2E/DX2 ! ! R9 R(3,11) 1.0739 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,12) 1.0739 estimate D2E/DX2 ! ! R12 R(4,13) 1.0743 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,14) 1.0764 estimate D2E/DX2 ! ! R15 R(6,15) 1.0739 estimate D2E/DX2 ! ! R16 R(6,16) 1.0742 estimate D2E/DX2 ! ! R17 R(7,16) 2.1923 estimate D2E/DX2 ! ! R18 R(10,13) 2.1919 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3853 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.8604 estimate D2E/DX2 ! ! A3 A(2,1,8) 119.6456 estimate D2E/DX2 ! ! A4 A(6,1,7) 91.398 estimate D2E/DX2 ! ! A5 A(6,1,8) 101.0367 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.6897 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6709 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.4608 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.4664 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3849 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.8383 estimate D2E/DX2 ! ! A12 A(2,3,11) 119.6577 estimate D2E/DX2 ! ! A13 A(4,3,10) 91.3855 estimate D2E/DX2 ! ! A14 A(4,3,11) 101.0922 estimate D2E/DX2 ! ! A15 A(10,3,11) 114.6763 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3849 estimate D2E/DX2 ! ! A17 A(3,4,12) 101.0922 estimate D2E/DX2 ! ! A18 A(3,4,13) 91.3855 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.6577 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.8383 estimate D2E/DX2 ! ! A21 A(12,4,13) 114.6763 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6709 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.4664 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.4608 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3853 estimate D2E/DX2 ! ! A26 A(1,6,15) 101.0367 estimate D2E/DX2 ! ! A27 A(1,6,16) 91.398 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.6456 estimate D2E/DX2 ! ! A29 A(5,6,16) 118.8604 estimate D2E/DX2 ! ! A30 A(15,6,16) 114.6897 estimate D2E/DX2 ! ! A31 A(1,7,16) 88.602 estimate D2E/DX2 ! ! A32 A(3,10,13) 88.6145 estimate D2E/DX2 ! ! A33 A(4,13,10) 88.6145 estimate D2E/DX2 ! ! A34 A(6,16,7) 88.602 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.761 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 93.8861 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 34.4333 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -166.9196 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -175.9751 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -17.3279 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -124.3634 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 120.1397 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1397 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 115.4969 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 124.3634 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -115.4969 estimate D2E/DX2 ! ! D16 D(2,1,7,16) -106.1323 estimate D2E/DX2 ! ! D17 D(6,1,7,16) 0.0 estimate D2E/DX2 ! ! D18 D(8,1,7,16) 102.8255 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 64.7608 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -34.4111 estimate D2E/DX2 ! ! D21 D(1,2,3,11) 176.0496 estimate D2E/DX2 ! ! D22 D(9,2,3,4) -93.8852 estimate D2E/DX2 ! ! D23 D(9,2,3,10) 166.9429 estimate D2E/DX2 ! ! D24 D(9,2,3,11) 17.4036 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 124.4001 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -120.1131 estimate D2E/DX2 ! ! D28 D(10,3,4,5) 120.1131 estimate D2E/DX2 ! ! D29 D(10,3,4,12) -115.4869 estimate D2E/DX2 ! ! D30 D(10,3,4,13) 0.0 estimate D2E/DX2 ! ! D31 D(11,3,4,5) -124.4001 estimate D2E/DX2 ! ! D32 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D33 D(11,3,4,13) 115.4869 estimate D2E/DX2 ! ! D34 D(2,3,10,13) 106.1206 estimate D2E/DX2 ! ! D35 D(4,3,10,13) 0.0 estimate D2E/DX2 ! ! D36 D(11,3,10,13) -102.8793 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -64.7608 estimate D2E/DX2 ! ! D38 D(3,4,5,14) 93.8852 estimate D2E/DX2 ! ! D39 D(12,4,5,6) -176.0496 estimate D2E/DX2 ! ! D40 D(12,4,5,14) -17.4036 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 34.4111 estimate D2E/DX2 ! ! D42 D(13,4,5,14) -166.9429 estimate D2E/DX2 ! ! D43 D(3,4,13,10) 0.0 estimate D2E/DX2 ! ! D44 D(5,4,13,10) -106.1206 estimate D2E/DX2 ! ! D45 D(12,4,13,10) 102.8793 estimate D2E/DX2 ! ! D46 D(4,5,6,1) 64.761 estimate D2E/DX2 ! ! D47 D(4,5,6,15) 175.9751 estimate D2E/DX2 ! ! D48 D(4,5,6,16) -34.4333 estimate D2E/DX2 ! ! D49 D(14,5,6,1) -93.8861 estimate D2E/DX2 ! ! D50 D(14,5,6,15) 17.3279 estimate D2E/DX2 ! ! D51 D(14,5,6,16) 166.9196 estimate D2E/DX2 ! ! D52 D(1,6,16,7) 0.0 estimate D2E/DX2 ! ! D53 D(5,6,16,7) 106.1323 estimate D2E/DX2 ! ! D54 D(15,6,16,7) -102.8255 estimate D2E/DX2 ! ! D55 D(1,7,16,6) 0.0 estimate D2E/DX2 ! ! D56 D(3,10,13,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691872 1.004197 1.069956 2 6 0 0.371658 0.182493 1.389773 3 6 0 0.371658 -1.161483 1.069966 4 6 0 0.371658 -1.161483 -1.069966 5 6 0 0.371658 0.182493 -1.389773 6 6 0 -0.691872 1.004197 -1.069956 7 1 0 -1.686376 0.598957 1.096164 8 1 0 -0.630700 2.056492 1.275548 9 1 0 1.324524 0.650488 1.567654 10 1 0 -0.557338 -1.700286 1.095941 11 1 0 1.241223 -1.756888 1.276579 12 1 0 1.241223 -1.756888 -1.276579 13 1 0 -0.557338 -1.700286 -1.095941 14 1 0 1.324524 0.650488 -1.567654 15 1 0 -0.630700 2.056492 -1.275548 16 1 0 -1.686376 0.598957 -1.096164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381512 0.000000 3 C 2.412730 1.381502 0.000000 4 C 3.224986 2.802960 2.139932 0.000000 5 C 2.802956 2.779546 2.802960 1.381502 0.000000 6 C 2.139912 2.802956 3.224986 2.412730 1.381512 7 H 1.074218 2.120177 2.708383 3.467964 3.254048 8 H 1.073934 2.128295 3.376736 4.106278 3.408890 9 H 2.106814 1.076390 2.106866 3.338897 3.142188 10 H 2.707952 2.119959 1.074252 2.417539 3.253715 11 H 3.376854 2.128416 1.073936 2.572338 3.409806 12 H 4.106906 3.409806 2.572338 1.073936 2.128416 13 H 3.467483 3.253715 2.417539 1.074252 2.119959 14 H 3.338855 3.142188 3.338897 2.106866 1.076390 15 H 2.571470 3.408890 4.106278 3.376736 2.128295 16 H 2.417712 3.254048 3.467964 2.708383 2.120177 6 7 8 9 10 6 C 0.000000 7 H 2.417712 0.000000 8 H 2.571470 1.808601 0.000000 9 H 3.338855 3.048028 2.425917 0.000000 10 H 3.467483 2.561493 3.761784 3.047959 0.000000 11 H 4.106906 3.762099 4.248054 2.426339 1.808495 12 H 3.376854 4.444182 4.955736 3.727205 2.977730 13 H 2.707952 3.371434 4.443278 4.020234 2.191882 14 H 2.106814 4.020460 3.726063 3.135308 4.020234 15 H 1.073934 2.977227 2.551096 3.726063 4.443278 16 H 1.074218 2.192328 2.977227 4.020460 3.371434 11 12 13 14 15 11 H 0.000000 12 H 2.553158 0.000000 13 H 2.977730 1.808495 0.000000 14 H 3.727205 2.426339 3.047959 0.000000 15 H 4.955736 4.248054 3.761784 2.425917 0.000000 16 H 4.444182 3.762099 2.561493 3.048028 1.808601 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691872 -1.004197 1.069956 2 6 0 -0.371658 -0.182493 1.389773 3 6 0 -0.371658 1.161483 1.069966 4 6 0 -0.371658 1.161483 -1.069966 5 6 0 -0.371658 -0.182493 -1.389773 6 6 0 0.691872 -1.004197 -1.069956 7 1 0 1.686376 -0.598957 1.096164 8 1 0 0.630700 -2.056492 1.275548 9 1 0 -1.324524 -0.650488 1.567654 10 1 0 0.557338 1.700286 1.095941 11 1 0 -1.241223 1.756888 1.276579 12 1 0 -1.241223 1.756888 -1.276579 13 1 0 0.557338 1.700286 -1.095941 14 1 0 -1.324524 -0.650488 -1.567654 15 1 0 0.630700 -2.056492 -1.275548 16 1 0 1.686376 -0.598957 -1.096164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348958 3.7587352 2.3802459 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300888424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540469643 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16592 -0.80357 -0.75958 -0.69097 -0.63892 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48258 -0.45114 -0.43954 Alpha occ. eigenvalues -- -0.39941 -0.38163 -0.37380 -0.35302 -0.34425 Alpha occ. eigenvalues -- -0.33463 -0.23462 -0.20689 Alpha virt. eigenvalues -- 0.00094 0.02222 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14695 0.17900 0.18950 0.19804 Alpha virt. eigenvalues -- 0.20298 0.23935 0.24203 0.26940 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41458 0.48178 0.50549 0.54229 Alpha virt. eigenvalues -- 0.55705 0.55981 0.57932 0.61239 0.62066 Alpha virt. eigenvalues -- 0.64043 0.64994 0.67850 0.72207 0.74160 Alpha virt. eigenvalues -- 0.78739 0.80555 0.84664 0.86286 0.88310 Alpha virt. eigenvalues -- 0.88547 0.89226 0.90478 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95247 0.96988 0.99365 1.02550 1.13162 Alpha virt. eigenvalues -- 1.15342 1.22140 1.24558 1.29294 1.42459 Alpha virt. eigenvalues -- 1.52160 1.55515 1.56339 1.63385 1.66365 Alpha virt. eigenvalues -- 1.73483 1.77620 1.82360 1.86825 1.91882 Alpha virt. eigenvalues -- 1.97190 2.03265 2.05889 2.07525 2.10069 Alpha virt. eigenvalues -- 2.10204 2.17884 2.19778 2.27043 2.27193 Alpha virt. eigenvalues -- 2.32431 2.33679 2.38861 2.52111 2.53133 Alpha virt. eigenvalues -- 2.59522 2.60998 2.77418 2.82973 2.87280 Alpha virt. eigenvalues -- 2.92557 4.14223 4.27744 4.31845 4.40363 Alpha virt. eigenvalues -- 4.43177 4.54716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096611 0.575863 -0.041891 -0.025135 -0.029083 0.108799 2 C 0.575863 4.718022 0.575900 -0.029075 -0.050078 -0.029083 3 C -0.041891 0.575900 5.096531 0.108803 -0.029075 -0.025135 4 C -0.025135 -0.029075 0.108803 5.096531 0.575900 -0.041891 5 C -0.029083 -0.050078 -0.029075 0.575900 4.718022 0.575863 6 C 0.108799 -0.029083 -0.025135 -0.041891 0.575863 5.096611 7 H 0.372697 -0.035261 -0.009743 0.001409 -0.001679 -0.014689 8 H 0.366583 -0.025942 0.005718 0.000257 0.000408 -0.008868 9 H -0.056204 0.380605 -0.056212 0.000434 -0.001402 0.000439 10 H -0.009743 -0.035292 0.372689 -0.014701 -0.001682 0.001412 11 H 0.005719 -0.025937 0.366574 -0.008864 0.000408 0.000257 12 H 0.000257 0.000408 -0.008864 0.366574 -0.025937 0.005719 13 H 0.001412 -0.001682 -0.014701 0.372689 -0.035292 -0.009743 14 H 0.000439 -0.001402 0.000434 -0.056212 0.380605 -0.056204 15 H -0.008868 0.000408 0.000257 0.005718 -0.025942 0.366583 16 H -0.014689 -0.001679 0.001409 -0.009743 -0.035261 0.372697 7 8 9 10 11 12 1 C 0.372697 0.366583 -0.056204 -0.009743 0.005719 0.000257 2 C -0.035261 -0.025942 0.380605 -0.035292 -0.025937 0.000408 3 C -0.009743 0.005718 -0.056212 0.372689 0.366574 -0.008864 4 C 0.001409 0.000257 0.000434 -0.014701 -0.008864 0.366574 5 C -0.001679 0.000408 -0.001402 -0.001682 0.000408 -0.025937 6 C -0.014689 -0.008868 0.000439 0.001412 0.000257 0.005719 7 H 0.574838 -0.042043 0.006183 0.005328 -0.000054 -0.000011 8 H -0.042043 0.567295 -0.007522 -0.000053 -0.000240 -0.000002 9 H 0.006183 -0.007522 0.619661 0.006185 -0.007514 0.000077 10 H 0.005328 -0.000053 0.006185 0.574931 -0.042050 0.001115 11 H -0.000054 -0.000240 -0.007514 -0.042050 0.567299 -0.002162 12 H -0.000011 -0.000002 0.000077 0.001115 -0.002162 0.567299 13 H -0.000226 -0.000011 -0.000072 -0.005141 0.001115 -0.042050 14 H -0.000072 0.000077 -0.000458 -0.000072 0.000077 -0.007514 15 H 0.001115 -0.002172 0.000077 -0.000011 -0.000002 -0.000240 16 H -0.005140 0.001115 -0.000072 -0.000226 -0.000011 -0.000054 13 14 15 16 1 C 0.001412 0.000439 -0.008868 -0.014689 2 C -0.001682 -0.001402 0.000408 -0.001679 3 C -0.014701 0.000434 0.000257 0.001409 4 C 0.372689 -0.056212 0.005718 -0.009743 5 C -0.035292 0.380605 -0.025942 -0.035261 6 C -0.009743 -0.056204 0.366583 0.372697 7 H -0.000226 -0.000072 0.001115 -0.005140 8 H -0.000011 0.000077 -0.002172 0.001115 9 H -0.000072 -0.000458 0.000077 -0.000072 10 H -0.005141 -0.000072 -0.000011 -0.000226 11 H 0.001115 0.000077 -0.000002 -0.000011 12 H -0.042050 -0.007514 -0.000240 -0.000054 13 H 0.574931 0.006185 -0.000053 0.005328 14 H 0.006185 0.619661 -0.007522 0.006183 15 H -0.000053 -0.007522 0.567295 -0.042043 16 H 0.005328 0.006183 -0.042043 0.574838 Mulliken charges: 1 1 C -0.342766 2 C -0.015776 3 C -0.342694 4 C -0.342694 5 C -0.015776 6 C -0.342766 7 H 0.147348 8 H 0.145400 9 H 0.115795 10 H 0.147308 11 H 0.145384 12 H 0.145384 13 H 0.147308 14 H 0.115795 15 H 0.145400 16 H 0.147348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050017 2 C 0.100018 3 C -0.050001 4 C -0.050001 5 C 0.100018 6 C -0.050017 Electronic spatial extent (au): = 585.5471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0512 Y= 0.0243 Z= 0.0000 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4860 YY= -35.5235 ZZ= -42.6466 XY= 0.0247 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3994 YY= 2.3619 ZZ= -4.7612 XY= 0.0247 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0134 YYY= -1.6015 ZZZ= 0.0000 XYY= -0.3962 XXY= 1.4083 XXZ= 0.0000 XZZ= -1.9496 YZZ= -0.9492 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2097 YYYY= -270.6065 ZZZZ= -413.3503 XXXY= 43.9583 XXXZ= 0.0000 YYYX= 42.3565 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6942 XXZZ= -83.3611 YYZZ= -108.0320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.9571 N-N= 2.288300888424D+02 E-N=-1.000079653656D+03 KE= 2.325247690803D+02 Symmetry A' KE= 1.161675142023D+02 Symmetry A" KE= 1.163572548780D+02 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 0.000173251 0.002392887 -0.002468602 2 6 -0.002020302 -0.000947675 0.009721538 3 6 0.001918643 -0.001371725 -0.002619766 4 6 0.001918643 -0.001371725 0.002619766 5 6 -0.002020302 -0.000947675 -0.009721538 6 6 0.000173251 0.002392887 0.002468602 7 1 -0.008504192 -0.003030505 0.000705908 8 1 -0.000229652 0.009074739 0.002894857 9 1 0.009175284 0.004483906 0.000944816 10 1 -0.007570944 -0.004888195 0.000764993 11 1 0.007057911 -0.005713432 0.002858695 12 1 0.007057911 -0.005713432 -0.002858695 13 1 -0.007570944 -0.004888195 -0.000764993 14 1 0.009175284 0.004483906 -0.000944816 15 1 -0.000229652 0.009074739 -0.002894857 16 1 -0.008504192 -0.003030505 -0.000705908 ------------------------------------------------------------------- Cartesian Forces: Max 0.009721538 RMS 0.004891164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012884020 RMS 0.003905318 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00622 0.01269 0.02411 0.02442 0.03384 Eigenvalues --- 0.03594 0.03745 0.03983 0.04492 0.04516 Eigenvalues --- 0.04844 0.04904 0.05553 0.06356 0.06918 Eigenvalues --- 0.06975 0.07166 0.07726 0.07752 0.07920 Eigenvalues --- 0.08648 0.09015 0.09378 0.11248 0.14729 Eigenvalues --- 0.15208 0.15265 0.19935 0.33290 0.33628 Eigenvalues --- 0.36434 0.36434 0.36689 0.36694 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.40031 0.45979 Eigenvalues --- 0.47848 0.48828 RFO step: Lambda=-5.15457922D-03 EMin= 6.22020213D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02499309 RMS(Int)= 0.00012308 Iteration 2 RMS(Cart)= 0.00009621 RMS(Int)= 0.00005397 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005397 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.01284 0.00000 0.02602 0.02602 2.63670 R2 4.04385 0.00530 0.00000 0.07367 0.07372 4.11757 R3 2.02998 0.00901 0.00000 0.02420 0.02420 2.05418 R4 2.02944 0.00943 0.00000 0.02532 0.02532 2.05476 R5 2.61066 0.01288 0.00000 0.02611 0.02611 2.63677 R6 2.03408 0.01023 0.00000 0.02768 0.02768 2.06176 R7 4.04389 0.00520 0.00000 0.07234 0.07239 4.11627 R8 2.03004 0.00899 0.00000 0.02416 0.02416 2.05420 R9 2.02945 0.00943 0.00000 0.02532 0.02532 2.05477 R10 2.61066 0.01288 0.00000 0.02611 0.02611 2.63677 R11 2.02945 0.00943 0.00000 0.02532 0.02532 2.05477 R12 2.03004 0.00899 0.00000 0.02416 0.02416 2.05420 R13 2.61068 0.01284 0.00000 0.02602 0.02602 2.63670 R14 2.03408 0.01023 0.00000 0.02768 0.02768 2.06176 R15 2.02944 0.00943 0.00000 0.02532 0.02532 2.05476 R16 2.02998 0.00901 0.00000 0.02420 0.02420 2.05418 R17 4.14290 0.00115 0.00000 0.04430 0.04425 4.18715 R18 4.14206 0.00115 0.00000 0.04425 0.04420 4.18626 A1 1.80441 0.00074 0.00000 0.01197 0.01186 1.81628 A2 2.07451 0.00008 0.00000 -0.00292 -0.00291 2.07160 A3 2.08821 -0.00009 0.00000 0.00113 0.00099 2.08920 A4 1.59520 -0.00113 0.00000 -0.00753 -0.00746 1.58773 A5 1.76342 0.00087 0.00000 0.01018 0.01014 1.77356 A6 2.00171 -0.00028 0.00000 -0.00643 -0.00643 1.99528 A7 2.12356 0.00024 0.00000 0.00286 0.00271 2.12626 A8 2.05008 -0.00028 0.00000 -0.00533 -0.00540 2.04468 A9 2.05017 -0.00031 0.00000 -0.00554 -0.00560 2.04457 A10 1.80441 0.00075 0.00000 0.01222 0.01212 1.81652 A11 2.07412 0.00009 0.00000 -0.00263 -0.00263 2.07149 A12 2.08842 -0.00011 0.00000 0.00081 0.00068 2.08910 A13 1.59498 -0.00111 0.00000 -0.00721 -0.00715 1.58783 A14 1.76439 0.00084 0.00000 0.00969 0.00965 1.77405 A15 2.00148 -0.00028 0.00000 -0.00643 -0.00644 1.99504 A16 1.80441 0.00075 0.00000 0.01222 0.01212 1.81652 A17 1.76439 0.00084 0.00000 0.00969 0.00965 1.77405 A18 1.59498 -0.00111 0.00000 -0.00721 -0.00715 1.58783 A19 2.08842 -0.00011 0.00000 0.00081 0.00068 2.08910 A20 2.07412 0.00009 0.00000 -0.00263 -0.00263 2.07149 A21 2.00148 -0.00028 0.00000 -0.00643 -0.00644 1.99504 A22 2.12356 0.00024 0.00000 0.00286 0.00271 2.12626 A23 2.05017 -0.00031 0.00000 -0.00554 -0.00560 2.04457 A24 2.05008 -0.00028 0.00000 -0.00533 -0.00540 2.04468 A25 1.80441 0.00074 0.00000 0.01197 0.01186 1.81628 A26 1.76342 0.00087 0.00000 0.01018 0.01014 1.77356 A27 1.59520 -0.00113 0.00000 -0.00753 -0.00746 1.58773 A28 2.08821 -0.00009 0.00000 0.00113 0.00099 2.08920 A29 2.07451 0.00008 0.00000 -0.00292 -0.00291 2.07160 A30 2.00171 -0.00028 0.00000 -0.00643 -0.00643 1.99528 A31 1.54640 0.00113 0.00000 0.00753 0.00746 1.55386 A32 1.54661 0.00111 0.00000 0.00721 0.00715 1.55376 A33 1.54661 0.00111 0.00000 0.00721 0.00715 1.55376 A34 1.54640 0.00113 0.00000 0.00753 0.00746 1.55386 D1 -1.13029 0.00170 0.00000 0.02697 0.02699 -1.10330 D2 1.63862 0.00059 0.00000 0.00155 0.00155 1.64018 D3 0.60097 0.00082 0.00000 0.02420 0.02420 0.62518 D4 -2.91330 -0.00029 0.00000 -0.00122 -0.00123 -2.91453 D5 -3.07134 0.00014 0.00000 0.00534 0.00537 -3.06597 D6 -0.30243 -0.00097 0.00000 -0.02008 -0.02007 -0.32250 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17055 -0.00056 0.00000 -0.01032 -0.01041 -2.18096 D9 2.09683 -0.00012 0.00000 -0.00323 -0.00327 2.09356 D10 -2.09683 0.00012 0.00000 0.00323 0.00327 -2.09356 D11 2.01580 -0.00044 0.00000 -0.00709 -0.00714 2.00866 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17055 0.00056 0.00000 0.01032 0.01041 2.18096 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00044 0.00000 0.00709 0.00714 -2.00866 D16 -1.85236 -0.00021 0.00000 -0.00893 -0.00886 -1.86122 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.79464 0.00039 0.00000 0.00685 0.00688 1.80152 D19 1.13029 -0.00169 0.00000 -0.02684 -0.02687 1.10342 D20 -0.60059 -0.00085 0.00000 -0.02469 -0.02470 -0.62529 D21 3.07264 -0.00016 0.00000 -0.00578 -0.00581 3.06683 D22 -1.63861 -0.00058 0.00000 -0.00146 -0.00147 -1.64008 D23 2.91370 0.00025 0.00000 0.00069 0.00070 2.91440 D24 0.30375 0.00095 0.00000 0.01959 0.01958 0.32333 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.17119 0.00054 0.00000 0.00988 0.00997 2.18116 D27 -2.09637 0.00010 0.00000 0.00280 0.00284 -2.09353 D28 2.09637 -0.00010 0.00000 -0.00280 -0.00284 2.09353 D29 -2.01563 0.00044 0.00000 0.00708 0.00713 -2.00849 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.17119 -0.00054 0.00000 -0.00988 -0.00997 -2.18116 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01563 -0.00044 0.00000 -0.00708 -0.00713 2.00849 D34 1.85215 0.00025 0.00000 0.00947 0.00939 1.86154 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.79558 -0.00037 0.00000 -0.00646 -0.00649 -1.80207 D37 -1.13029 0.00169 0.00000 0.02684 0.02687 -1.10342 D38 1.63861 0.00058 0.00000 0.00146 0.00147 1.64008 D39 -3.07264 0.00016 0.00000 0.00578 0.00581 -3.06683 D40 -0.30375 -0.00095 0.00000 -0.01959 -0.01958 -0.32333 D41 0.60059 0.00085 0.00000 0.02469 0.02470 0.62529 D42 -2.91370 -0.00025 0.00000 -0.00069 -0.00070 -2.91440 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.85215 -0.00025 0.00000 -0.00947 -0.00939 -1.86154 D45 1.79558 0.00037 0.00000 0.00646 0.00649 1.80207 D46 1.13029 -0.00170 0.00000 -0.02697 -0.02699 1.10330 D47 3.07134 -0.00014 0.00000 -0.00534 -0.00537 3.06597 D48 -0.60097 -0.00082 0.00000 -0.02420 -0.02420 -0.62518 D49 -1.63862 -0.00059 0.00000 -0.00155 -0.00155 -1.64018 D50 0.30243 0.00097 0.00000 0.02008 0.02007 0.32250 D51 2.91330 0.00029 0.00000 0.00122 0.00123 2.91453 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.85236 0.00021 0.00000 0.00893 0.00886 1.86122 D54 -1.79464 -0.00039 0.00000 -0.00685 -0.00688 -1.80152 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012884 0.000450 NO RMS Force 0.003905 0.000300 NO Maximum Displacement 0.089148 0.001800 NO RMS Displacement 0.024988 0.001200 NO Predicted change in Energy=-2.665623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695771 1.016803 1.089463 2 6 0 0.368896 0.181147 1.428548 3 6 0 0.379048 -1.172221 1.089118 4 6 0 0.379048 -1.172221 -1.089118 5 6 0 0.368896 0.181147 -1.428548 6 6 0 -0.695771 1.016803 -1.089463 7 1 0 -1.704071 0.611075 1.107873 8 1 0 -0.636902 2.080232 1.308430 9 1 0 1.333903 0.654881 1.614829 10 1 0 -0.558590 -1.721891 1.107637 11 1 0 1.256265 -1.776056 1.308601 12 1 0 1.256265 -1.776056 -1.308601 13 1 0 -0.558590 -1.721891 -1.107637 14 1 0 1.333903 0.654881 -1.614829 15 1 0 -0.636902 2.080232 -1.308430 16 1 0 -1.704071 0.611075 -1.107873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395283 0.000000 3 C 2.438660 1.395321 0.000000 4 C 3.270058 2.858383 2.178237 0.000000 5 C 2.858708 2.857096 2.858383 1.395321 0.000000 6 C 2.178925 2.858708 3.270058 2.438660 1.395283 7 H 1.087024 2.141229 2.742240 3.513731 3.303855 8 H 1.087333 2.152344 3.414484 4.166395 3.479828 9 H 2.127575 1.091038 2.127538 3.400203 3.227663 10 H 2.742187 2.141206 1.087035 2.450926 3.303637 11 H 3.414459 2.152314 1.087336 2.623582 3.479950 12 H 4.166679 3.479950 2.623582 1.087336 2.152314 13 H 3.513760 3.303637 2.450926 1.087035 2.141206 14 H 3.400553 3.227663 3.400203 2.127538 1.091038 15 H 2.623783 3.479828 4.166395 3.414484 2.152344 16 H 2.451442 3.303855 3.513731 2.742240 2.141229 6 7 8 9 10 6 C 0.000000 7 H 2.451442 0.000000 8 H 2.623783 1.826881 0.000000 9 H 3.400553 3.080293 2.451445 0.000000 10 H 3.513760 2.599011 3.808226 3.080230 0.000000 11 H 4.166679 3.808186 4.295933 2.451378 1.826751 12 H 3.414459 4.505700 5.030298 3.802884 3.022390 13 H 2.742187 3.415164 4.505514 4.079509 2.215274 14 H 2.127575 4.079744 3.802781 3.229659 4.079509 15 H 1.087333 3.022547 2.616861 3.802781 4.505514 16 H 1.087024 2.215746 3.022547 4.079744 3.415164 11 12 13 14 15 11 H 0.000000 12 H 2.617202 0.000000 13 H 3.022390 1.826751 0.000000 14 H 3.802884 2.451378 3.080230 0.000000 15 H 5.030298 4.295933 3.808226 2.451445 0.000000 16 H 4.505700 3.808186 2.599011 3.080293 1.826881 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370074 -1.175168 1.089463 2 6 0 -0.370074 0.178285 1.428548 3 6 0 0.688257 1.021875 1.089118 4 6 0 0.688257 1.021875 -1.089118 5 6 0 -0.370074 0.178285 -1.428548 6 6 0 -0.370074 -1.175168 -1.089463 7 1 0 0.571633 -1.717820 1.107873 8 1 0 -1.242946 -1.785448 1.308430 9 1 0 -1.338546 0.644894 1.614829 10 1 0 1.699565 0.623681 1.107637 11 1 0 0.621636 2.084743 1.308601 12 1 0 0.621636 2.084743 -1.308601 13 1 0 1.699565 0.623681 -1.107637 14 1 0 -1.338546 0.644894 -1.614829 15 1 0 -1.242946 -1.785448 -1.308430 16 1 0 0.571633 -1.717820 -1.107873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469153 3.6120882 2.2991632 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6494441475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.899278 0.000000 0.000000 0.437377 Ang= 51.87 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543006224 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493741 -0.000286082 0.000674316 2 6 -0.000368179 -0.000153786 -0.001019502 3 6 0.000071002 0.000491631 0.000785119 4 6 0.000071002 0.000491631 -0.000785119 5 6 -0.000368179 -0.000153786 0.001019502 6 6 0.000493741 -0.000286082 -0.000674316 7 1 -0.000034154 0.000111012 -0.000034028 8 1 -0.000056983 -0.000267691 0.000556465 9 1 0.000061787 0.000057656 -0.000119132 10 1 0.000061481 -0.000080183 -0.000071913 11 1 -0.000228696 0.000127443 0.000529494 12 1 -0.000228696 0.000127443 -0.000529494 13 1 0.000061481 -0.000080183 0.000071913 14 1 0.000061787 0.000057656 0.000119132 15 1 -0.000056983 -0.000267691 -0.000556465 16 1 -0.000034154 0.000111012 0.000034028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019502 RMS 0.000388743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711188 RMS 0.000211291 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.67D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.5025D-01 Trust test= 9.52D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01256 0.02418 0.02457 0.03461 Eigenvalues --- 0.03570 0.03717 0.03991 0.04497 0.04497 Eigenvalues --- 0.04827 0.04845 0.05527 0.06357 0.06945 Eigenvalues --- 0.07034 0.07219 0.07708 0.07761 0.07959 Eigenvalues --- 0.08608 0.09022 0.09194 0.11275 0.14585 Eigenvalues --- 0.15123 0.15364 0.19762 0.33363 0.33697 Eigenvalues --- 0.36354 0.36434 0.36666 0.36696 0.36737 Eigenvalues --- 0.36737 0.36737 0.36920 0.40411 0.46150 Eigenvalues --- 0.47774 0.50126 RFO step: Lambda=-4.83832540D-05 EMin= 6.13668836D-03 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.00301069 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 8.71D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63670 -0.00071 0.00002 -0.00126 -0.00124 2.63546 R2 4.11757 0.00050 0.00005 0.00824 0.00829 4.12586 R3 2.05418 -0.00001 0.00002 0.00015 0.00016 2.05434 R4 2.05476 -0.00015 0.00002 -0.00022 -0.00020 2.05456 R5 2.63677 -0.00066 0.00002 -0.00115 -0.00113 2.63564 R6 2.06176 0.00006 0.00002 0.00038 0.00040 2.06216 R7 4.11627 0.00053 0.00005 0.00884 0.00889 4.12516 R8 2.05420 -0.00001 0.00002 0.00015 0.00017 2.05437 R9 2.05477 -0.00015 0.00002 -0.00021 -0.00019 2.05457 R10 2.63677 -0.00066 0.00002 -0.00115 -0.00113 2.63564 R11 2.05477 -0.00015 0.00002 -0.00021 -0.00019 2.05457 R12 2.05420 -0.00001 0.00002 0.00015 0.00017 2.05437 R13 2.63670 -0.00071 0.00002 -0.00126 -0.00124 2.63546 R14 2.06176 0.00006 0.00002 0.00038 0.00040 2.06216 R15 2.05476 -0.00015 0.00002 -0.00022 -0.00020 2.05456 R16 2.05418 -0.00001 0.00002 0.00015 0.00016 2.05434 R17 4.18715 0.00014 0.00003 0.00606 0.00609 4.19325 R18 4.18626 0.00014 0.00003 0.00597 0.00600 4.19226 A1 1.81628 -0.00012 0.00001 -0.00184 -0.00183 1.81444 A2 2.07160 0.00015 0.00000 0.00093 0.00092 2.07252 A3 2.08920 -0.00015 0.00000 -0.00133 -0.00133 2.08787 A4 1.58773 -0.00009 0.00000 -0.00053 -0.00054 1.58720 A5 1.77356 0.00033 0.00001 0.00514 0.00515 1.77871 A6 1.99528 -0.00006 0.00000 -0.00098 -0.00099 1.99429 A7 2.12626 0.00036 0.00000 0.00145 0.00145 2.12771 A8 2.04468 -0.00017 0.00000 -0.00025 -0.00026 2.04442 A9 2.04457 -0.00013 0.00000 0.00003 0.00003 2.04460 A10 1.81652 -0.00013 0.00001 -0.00197 -0.00196 1.81456 A11 2.07149 0.00015 0.00000 0.00088 0.00088 2.07237 A12 2.08910 -0.00014 0.00000 -0.00123 -0.00122 2.08787 A13 1.58783 -0.00010 0.00000 -0.00070 -0.00070 1.58713 A14 1.77405 0.00032 0.00001 0.00495 0.00496 1.77900 A15 1.99504 -0.00005 0.00000 -0.00079 -0.00080 1.99424 A16 1.81652 -0.00013 0.00001 -0.00197 -0.00196 1.81456 A17 1.77405 0.00032 0.00001 0.00495 0.00496 1.77900 A18 1.58783 -0.00010 0.00000 -0.00070 -0.00070 1.58713 A19 2.08910 -0.00014 0.00000 -0.00123 -0.00122 2.08787 A20 2.07149 0.00015 0.00000 0.00088 0.00088 2.07237 A21 1.99504 -0.00005 0.00000 -0.00079 -0.00080 1.99424 A22 2.12626 0.00036 0.00000 0.00145 0.00145 2.12771 A23 2.04457 -0.00013 0.00000 0.00003 0.00003 2.04460 A24 2.04468 -0.00017 0.00000 -0.00025 -0.00026 2.04442 A25 1.81628 -0.00012 0.00001 -0.00184 -0.00183 1.81444 A26 1.77356 0.00033 0.00001 0.00514 0.00515 1.77871 A27 1.58773 -0.00009 0.00000 -0.00053 -0.00054 1.58720 A28 2.08920 -0.00015 0.00000 -0.00133 -0.00133 2.08787 A29 2.07160 0.00015 0.00000 0.00093 0.00092 2.07252 A30 1.99528 -0.00006 0.00000 -0.00098 -0.00099 1.99429 A31 1.55386 0.00009 0.00000 0.00053 0.00054 1.55440 A32 1.55376 0.00010 0.00000 0.00070 0.00070 1.55446 A33 1.55376 0.00010 0.00000 0.00070 0.00070 1.55446 A34 1.55386 0.00009 0.00000 0.00053 0.00054 1.55440 D1 -1.10330 -0.00005 0.00002 -0.00325 -0.00324 -1.10654 D2 1.64018 0.00010 0.00000 0.00019 0.00019 1.64036 D3 0.62518 -0.00017 0.00002 -0.00467 -0.00465 0.62053 D4 -2.91453 -0.00002 0.00000 -0.00122 -0.00123 -2.91575 D5 -3.06597 -0.00030 0.00000 -0.00772 -0.00771 -3.07369 D6 -0.32250 -0.00016 -0.00001 -0.00428 -0.00429 -0.32679 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.18096 0.00007 -0.00001 -0.00004 -0.00004 -2.18100 D9 2.09356 0.00012 0.00000 0.00051 0.00051 2.09407 D10 -2.09356 -0.00012 0.00000 -0.00051 -0.00051 -2.09407 D11 2.00866 -0.00005 0.00000 -0.00054 -0.00055 2.00811 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.18096 -0.00007 0.00001 0.00004 0.00004 2.18100 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00866 0.00005 0.00000 0.00054 0.00055 -2.00811 D16 -1.86122 0.00015 -0.00001 0.00227 0.00226 -1.85896 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80152 0.00032 0.00000 0.00531 0.00531 1.80683 D19 1.10342 0.00004 -0.00002 0.00319 0.00317 1.10660 D20 -0.62529 0.00018 -0.00002 0.00489 0.00488 -0.62041 D21 3.06683 0.00028 0.00000 0.00738 0.00737 3.07420 D22 -1.64008 -0.00009 0.00000 -0.00019 -0.00019 -1.64027 D23 2.91440 0.00005 0.00000 0.00151 0.00151 2.91591 D24 0.32333 0.00015 0.00001 0.00400 0.00401 0.32734 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.18116 -0.00007 0.00001 0.00002 0.00003 2.18119 D27 -2.09353 -0.00011 0.00000 -0.00039 -0.00039 -2.09392 D28 2.09353 0.00011 0.00000 0.00039 0.00039 2.09392 D29 -2.00849 0.00004 0.00000 0.00041 0.00041 -2.00808 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.18116 0.00007 -0.00001 -0.00002 -0.00003 -2.18119 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00849 -0.00004 0.00000 -0.00041 -0.00041 2.00808 D34 1.86154 -0.00017 0.00001 -0.00252 -0.00251 1.85903 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80207 -0.00030 0.00000 -0.00504 -0.00504 -1.80711 D37 -1.10342 -0.00004 0.00002 -0.00319 -0.00317 -1.10660 D38 1.64008 0.00009 0.00000 0.00019 0.00019 1.64027 D39 -3.06683 -0.00028 0.00000 -0.00738 -0.00737 -3.07420 D40 -0.32333 -0.00015 -0.00001 -0.00400 -0.00401 -0.32734 D41 0.62529 -0.00018 0.00002 -0.00489 -0.00488 0.62041 D42 -2.91440 -0.00005 0.00000 -0.00151 -0.00151 -2.91591 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.86154 0.00017 -0.00001 0.00252 0.00251 -1.85903 D45 1.80207 0.00030 0.00000 0.00504 0.00504 1.80711 D46 1.10330 0.00005 -0.00002 0.00325 0.00324 1.10654 D47 3.06597 0.00030 0.00000 0.00772 0.00771 3.07369 D48 -0.62518 0.00017 -0.00002 0.00467 0.00465 -0.62053 D49 -1.64018 -0.00010 0.00000 -0.00019 -0.00019 -1.64036 D50 0.32250 0.00016 0.00001 0.00428 0.00429 0.32679 D51 2.91453 0.00002 0.00000 0.00122 0.00123 2.91575 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.86122 -0.00015 0.00001 -0.00227 -0.00226 1.85896 D54 -1.80152 -0.00032 0.00000 -0.00531 -0.00531 -1.80683 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.014464 0.001800 NO RMS Displacement 0.003012 0.001200 NO Predicted change in Energy=-2.421084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695598 1.016775 1.091656 2 6 0 0.369179 0.181286 1.428099 3 6 0 0.379129 -1.172165 1.091471 4 6 0 0.379129 -1.172165 -1.091471 5 6 0 0.369179 0.181286 -1.428099 6 6 0 -0.695598 1.016775 -1.091656 7 1 0 -1.704133 0.611373 1.109485 8 1 0 -0.637000 2.078972 1.316084 9 1 0 1.334415 0.655311 1.613685 10 1 0 -0.558466 -1.722109 1.109224 11 1 0 1.255250 -1.775472 1.316209 12 1 0 1.255250 -1.775472 -1.316209 13 1 0 -0.558466 -1.722109 -1.109224 14 1 0 1.334415 0.655311 -1.613685 15 1 0 -0.637000 2.078972 -1.316084 16 1 0 -1.704133 0.611373 -1.109485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394628 0.000000 3 C 2.438543 1.394721 0.000000 4 C 3.273001 2.860098 2.182941 0.000000 5 C 2.860237 2.856198 2.860098 1.394721 0.000000 6 C 2.183312 2.860237 3.273001 2.438543 1.394628 7 H 1.087111 2.141287 2.742500 3.516417 3.304986 8 H 1.087228 2.150850 3.413628 4.171178 3.484846 9 H 2.126998 1.091248 2.127192 3.401486 3.226272 10 H 2.742371 2.141289 1.087123 2.454502 3.304761 11 H 3.413631 2.150940 1.087233 2.632202 3.485003 12 H 4.171362 3.485003 2.632202 1.087233 2.150940 13 H 3.516272 3.304761 2.454502 1.087123 2.141289 14 H 3.401540 3.226272 3.401486 2.127192 1.091248 15 H 2.632282 3.484846 4.171178 3.413628 2.150850 16 H 2.454896 3.304986 3.516417 2.742500 2.141287 6 7 8 9 10 6 C 0.000000 7 H 2.454896 0.000000 8 H 2.632282 1.826281 0.000000 9 H 3.401540 3.080409 2.449868 0.000000 10 H 3.516272 2.599556 3.807516 3.080520 0.000000 11 H 4.171362 3.807586 4.293874 2.450197 1.826268 12 H 3.413631 4.509874 5.036499 3.807788 3.029049 13 H 2.742371 3.417655 4.509602 4.080363 2.218449 14 H 2.126998 4.080485 3.807471 3.227370 4.080363 15 H 1.087228 3.029192 2.632169 3.807471 4.509602 16 H 1.087111 2.218970 3.029192 4.080485 3.417655 11 12 13 14 15 11 H 0.000000 12 H 2.632418 0.000000 13 H 3.029049 1.826268 0.000000 14 H 3.807788 2.450197 3.080520 0.000000 15 H 5.036499 4.293874 3.807516 2.449868 0.000000 16 H 4.509874 3.807586 2.599556 3.080409 1.826281 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176593 -1.219254 1.091656 2 6 0 -0.410975 -0.000010 1.428099 3 6 0 0.176593 1.219289 1.091471 4 6 0 0.176593 1.219289 -1.091471 5 6 0 -0.410975 -0.000010 -1.428099 6 6 0 0.176593 -1.219254 -1.091656 7 1 0 1.260567 -1.299834 1.109485 8 1 0 -0.344143 -2.146901 1.316084 9 1 0 -1.486326 -0.000112 1.613685 10 1 0 1.260592 1.299722 1.109224 11 1 0 -0.343958 2.146972 1.316209 12 1 0 -0.343958 2.146972 -1.316209 13 1 0 1.260592 1.299722 -1.109224 14 1 0 -1.486326 -0.000112 -1.613685 15 1 0 -0.344143 -2.146901 -1.316084 16 1 0 1.260567 -1.299834 -1.109485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4475488 3.6043510 2.2963120 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5779617066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974914 0.000000 0.000000 -0.222580 Ang= -25.72 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543048418 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128033 -0.000037579 0.000874950 2 6 -0.000154048 -0.000080559 -0.000914556 3 6 0.000040299 0.000139132 0.000840200 4 6 0.000040299 0.000139132 -0.000840200 5 6 -0.000154048 -0.000080559 0.000914556 6 6 0.000128033 -0.000037579 -0.000874950 7 1 0.000055485 0.000039178 -0.000110434 8 1 -0.000013225 -0.000087579 0.000206827 9 1 -0.000055408 -0.000041802 -0.000003595 10 1 0.000073602 0.000021090 -0.000090167 11 1 -0.000074739 0.000048118 0.000196957 12 1 -0.000074739 0.000048118 -0.000196957 13 1 0.000073602 0.000021090 0.000090167 14 1 -0.000055408 -0.000041802 0.000003595 15 1 -0.000013225 -0.000087579 -0.000206827 16 1 0.000055485 0.000039178 0.000110434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914556 RMS 0.000323383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409481 RMS 0.000124957 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.22D-05 DEPred=-2.42D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4853D-01 9.1613D-02 Trust test= 1.74D+00 RLast= 3.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00614 0.01258 0.01664 0.02454 0.02499 Eigenvalues --- 0.03484 0.03570 0.03978 0.04502 0.04505 Eigenvalues --- 0.04836 0.05191 0.05521 0.06384 0.06936 Eigenvalues --- 0.07018 0.07258 0.07747 0.07777 0.07957 Eigenvalues --- 0.08261 0.08619 0.09017 0.11280 0.14628 Eigenvalues --- 0.15139 0.15356 0.19095 0.33371 0.33704 Eigenvalues --- 0.36434 0.36519 0.36696 0.36737 0.36737 Eigenvalues --- 0.36737 0.36871 0.36970 0.40404 0.46146 Eigenvalues --- 0.47797 0.48993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.12837818D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29925 -1.29925 Iteration 1 RMS(Cart)= 0.00479779 RMS(Int)= 0.00001559 Iteration 2 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 ClnCor: largest displacement from symmetrization is 3.25D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63546 -0.00029 -0.00161 0.00014 -0.00147 2.63400 R2 4.12586 0.00041 0.01077 0.00800 0.01877 4.14463 R3 2.05434 -0.00007 0.00021 -0.00028 -0.00007 2.05427 R4 2.05456 -0.00004 -0.00026 0.00024 -0.00002 2.05454 R5 2.63564 -0.00031 -0.00147 -0.00005 -0.00152 2.63412 R6 2.06216 -0.00007 0.00052 -0.00046 0.00006 2.06222 R7 4.12516 0.00038 0.01155 0.00657 0.01813 4.14329 R8 2.05437 -0.00008 0.00022 -0.00033 -0.00012 2.05425 R9 2.05457 -0.00005 -0.00025 0.00022 -0.00003 2.05454 R10 2.63564 -0.00031 -0.00147 -0.00005 -0.00152 2.63412 R11 2.05457 -0.00005 -0.00025 0.00022 -0.00003 2.05454 R12 2.05437 -0.00008 0.00022 -0.00033 -0.00012 2.05425 R13 2.63546 -0.00029 -0.00161 0.00014 -0.00147 2.63400 R14 2.06216 -0.00007 0.00052 -0.00046 0.00006 2.06222 R15 2.05456 -0.00004 -0.00026 0.00024 -0.00002 2.05454 R16 2.05434 -0.00007 0.00021 -0.00028 -0.00007 2.05427 R17 4.19325 0.00010 0.00791 0.00301 0.01092 4.20417 R18 4.19226 0.00010 0.00779 0.00322 0.01102 4.20328 A1 1.81444 -0.00012 -0.00238 -0.00209 -0.00447 1.80998 A2 2.07252 0.00008 0.00120 0.00012 0.00131 2.07383 A3 2.08787 -0.00004 -0.00173 0.00085 -0.00088 2.08699 A4 1.58720 -0.00007 -0.00070 -0.00121 -0.00191 1.58529 A5 1.77871 0.00015 0.00669 -0.00005 0.00664 1.78535 A6 1.99429 -0.00002 -0.00129 0.00082 -0.00046 1.99382 A7 2.12771 0.00035 0.00188 0.00244 0.00431 2.13202 A8 2.04442 -0.00014 -0.00033 0.00002 -0.00033 2.04409 A9 2.04460 -0.00016 0.00004 -0.00063 -0.00061 2.04398 A10 1.81456 -0.00011 -0.00255 -0.00179 -0.00433 1.81023 A11 2.07237 0.00008 0.00114 0.00024 0.00137 2.07374 A12 2.08787 -0.00004 -0.00159 0.00060 -0.00099 2.08689 A13 1.58713 -0.00007 -0.00092 -0.00081 -0.00173 1.58540 A14 1.77900 0.00015 0.00644 -0.00013 0.00631 1.78531 A15 1.99424 -0.00002 -0.00104 0.00064 -0.00039 1.99385 A16 1.81456 -0.00011 -0.00255 -0.00179 -0.00433 1.81023 A17 1.77900 0.00015 0.00644 -0.00013 0.00631 1.78531 A18 1.58713 -0.00007 -0.00092 -0.00081 -0.00173 1.58540 A19 2.08787 -0.00004 -0.00159 0.00060 -0.00099 2.08689 A20 2.07237 0.00008 0.00114 0.00024 0.00137 2.07374 A21 1.99424 -0.00002 -0.00104 0.00064 -0.00039 1.99385 A22 2.12771 0.00035 0.00188 0.00244 0.00431 2.13202 A23 2.04460 -0.00016 0.00004 -0.00063 -0.00061 2.04398 A24 2.04442 -0.00014 -0.00033 0.00002 -0.00033 2.04409 A25 1.81444 -0.00012 -0.00238 -0.00209 -0.00447 1.80998 A26 1.77871 0.00015 0.00669 -0.00005 0.00664 1.78535 A27 1.58720 -0.00007 -0.00070 -0.00121 -0.00191 1.58529 A28 2.08787 -0.00004 -0.00173 0.00085 -0.00088 2.08699 A29 2.07252 0.00008 0.00120 0.00012 0.00131 2.07383 A30 1.99429 -0.00002 -0.00129 0.00082 -0.00046 1.99382 A31 1.55440 0.00007 0.00070 0.00121 0.00191 1.55631 A32 1.55446 0.00007 0.00092 0.00081 0.00173 1.55619 A33 1.55446 0.00007 0.00092 0.00081 0.00173 1.55619 A34 1.55440 0.00007 0.00070 0.00121 0.00191 1.55631 D1 -1.10654 -0.00004 -0.00420 -0.00264 -0.00685 -1.11339 D2 1.64036 0.00008 0.00025 0.00239 0.00264 1.64300 D3 0.62053 -0.00017 -0.00604 -0.00529 -0.01134 0.60919 D4 -2.91575 -0.00005 -0.00159 -0.00025 -0.00185 -2.91760 D5 -3.07369 -0.00012 -0.01002 -0.00150 -0.01153 -3.08522 D6 -0.32679 -0.00001 -0.00557 0.00353 -0.00204 -0.32883 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.18100 0.00002 -0.00006 -0.00002 -0.00007 -2.18107 D9 2.09407 0.00004 0.00066 -0.00057 0.00010 2.09417 D10 -2.09407 -0.00004 -0.00066 0.00057 -0.00010 -2.09417 D11 2.00811 -0.00002 -0.00071 0.00055 -0.00016 2.00795 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.18100 -0.00002 0.00006 0.00002 0.00007 2.18107 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00811 0.00002 0.00071 -0.00055 0.00016 -2.00795 D16 -1.85896 0.00017 0.00294 0.00309 0.00603 -1.85293 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80683 0.00013 0.00690 -0.00052 0.00638 1.81321 D19 1.10660 0.00004 0.00412 0.00279 0.00692 1.11351 D20 -0.62041 0.00016 0.00634 0.00475 0.01109 -0.60932 D21 3.07420 0.00012 0.00958 0.00163 0.01122 3.08542 D22 -1.64027 -0.00008 -0.00025 -0.00238 -0.00263 -1.64290 D23 2.91591 0.00004 0.00197 -0.00043 0.00154 2.91745 D24 0.32734 0.00000 0.00521 -0.00354 0.00167 0.32901 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.18119 -0.00003 0.00003 -0.00017 -0.00014 2.18105 D27 -2.09392 -0.00004 -0.00051 0.00029 -0.00023 -2.09414 D28 2.09392 0.00004 0.00051 -0.00029 0.00023 2.09414 D29 -2.00808 0.00001 0.00054 -0.00045 0.00009 -2.00799 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.18119 0.00003 -0.00003 0.00017 0.00014 -2.18105 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00808 -0.00001 -0.00054 0.00045 -0.00009 2.00799 D34 1.85903 -0.00015 -0.00326 -0.00250 -0.00576 1.85327 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80711 -0.00013 -0.00655 0.00045 -0.00610 -1.81322 D37 -1.10660 -0.00004 -0.00412 -0.00279 -0.00692 -1.11351 D38 1.64027 0.00008 0.00025 0.00238 0.00263 1.64290 D39 -3.07420 -0.00012 -0.00958 -0.00163 -0.01122 -3.08542 D40 -0.32734 0.00000 -0.00521 0.00354 -0.00167 -0.32901 D41 0.62041 -0.00016 -0.00634 -0.00475 -0.01109 0.60932 D42 -2.91591 -0.00004 -0.00197 0.00043 -0.00154 -2.91745 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.85903 0.00015 0.00326 0.00250 0.00576 -1.85327 D45 1.80711 0.00013 0.00655 -0.00045 0.00610 1.81322 D46 1.10654 0.00004 0.00420 0.00264 0.00685 1.11339 D47 3.07369 0.00012 0.01002 0.00150 0.01153 3.08522 D48 -0.62053 0.00017 0.00604 0.00529 0.01134 -0.60919 D49 -1.64036 -0.00008 -0.00025 -0.00239 -0.00264 -1.64300 D50 0.32679 0.00001 0.00557 -0.00353 0.00204 0.32883 D51 2.91575 0.00005 0.00159 0.00025 0.00185 2.91760 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.85896 -0.00017 -0.00294 -0.00309 -0.00603 1.85293 D54 -1.80683 -0.00013 -0.00690 0.00052 -0.00638 -1.81321 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.022719 0.001800 NO RMS Displacement 0.004804 0.001200 NO Predicted change in Energy=-2.596689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695843 1.017552 1.096623 2 6 0 0.369301 0.181340 1.426835 3 6 0 0.379525 -1.172771 1.096266 4 6 0 0.379525 -1.172771 -1.096266 5 6 0 0.369301 0.181340 -1.426835 6 6 0 -0.695843 1.017552 -1.096623 7 1 0 -1.704514 0.612503 1.112375 8 1 0 -0.637135 2.078218 1.328107 9 1 0 1.334596 0.655183 1.612759 10 1 0 -0.557805 -1.723099 1.112140 11 1 0 1.254653 -1.774955 1.327704 12 1 0 1.254653 -1.774955 -1.327704 13 1 0 -0.557805 -1.723099 -1.112140 14 1 0 1.334596 0.655183 -1.612759 15 1 0 -0.637135 2.078218 -1.328107 16 1 0 -1.704514 0.612503 -1.112375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393851 0.000000 3 C 2.440067 1.393914 0.000000 4 C 3.280654 2.863522 2.192533 0.000000 5 C 2.863847 2.853670 2.863522 1.393914 0.000000 6 C 2.193246 2.863847 3.280654 2.440067 1.393851 7 H 1.087075 2.141377 2.744209 3.522572 3.306690 8 H 1.087218 2.149606 3.414128 4.180922 3.492959 9 H 2.126120 1.091279 2.126109 3.404760 3.224198 10 H 2.744169 2.141366 1.087061 2.461403 3.306480 11 H 3.414077 2.149596 1.087216 2.646527 3.492624 12 H 4.180895 3.492624 2.646527 1.087216 2.149596 13 H 3.522621 3.306480 2.461403 1.087061 2.141366 14 H 3.405105 3.224198 3.404760 2.126109 1.091279 15 H 2.647220 3.492959 4.180922 3.414128 2.149606 16 H 2.461941 3.306690 3.522572 2.744209 2.141377 6 7 8 9 10 6 C 0.000000 7 H 2.461941 0.000000 8 H 2.647220 1.825968 0.000000 9 H 3.405105 3.080324 2.448219 0.000000 10 H 3.522621 2.601918 3.808274 3.080264 0.000000 11 H 4.180895 3.808279 4.292528 2.448104 1.825969 12 H 3.414077 4.517810 5.047685 3.815531 3.039824 13 H 2.744169 3.423221 4.517866 4.081970 2.224279 14 H 2.126120 4.082201 3.815946 3.225518 4.081970 15 H 1.087218 3.040324 2.656214 3.815946 4.517866 16 H 1.087075 2.224749 3.040324 4.082201 3.423221 11 12 13 14 15 11 H 0.000000 12 H 2.655407 0.000000 13 H 3.039824 1.825969 0.000000 14 H 3.815531 2.448104 3.080264 0.000000 15 H 5.047685 4.292528 3.808274 2.448219 0.000000 16 H 4.517810 3.808279 2.601918 3.080324 1.825968 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370319 -1.175812 1.096623 2 6 0 -0.370319 0.178360 1.426835 3 6 0 0.688463 1.022576 1.096266 4 6 0 0.688463 1.022576 -1.096266 5 6 0 -0.370319 0.178360 -1.426835 6 6 0 -0.370319 -1.175812 -1.096623 7 1 0 0.571142 -1.719076 1.112375 8 1 0 -1.240853 -1.784604 1.328107 9 1 0 -1.339104 0.645025 1.612759 10 1 0 1.700141 0.625138 1.112140 11 1 0 0.621721 2.082774 1.327704 12 1 0 0.621721 2.082774 -1.327704 13 1 0 1.700141 0.625138 -1.112140 14 1 0 -1.339104 0.645025 -1.612759 15 1 0 -1.240853 -1.784604 -1.328107 16 1 0 0.571142 -1.719076 -1.112375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440808 3.5897565 2.2894325 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3933059655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974925 0.000000 0.000000 0.222535 Ang= 25.72 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543064484 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152183 0.000028046 0.000601955 2 6 0.000139738 0.000067788 -0.000035607 3 6 -0.000053848 -0.000158244 0.000677053 4 6 -0.000053848 -0.000158244 -0.000677053 5 6 0.000139738 0.000067788 0.000035607 6 6 -0.000152183 0.000028046 -0.000601955 7 1 0.000059018 -0.000048082 -0.000176230 8 1 0.000053593 0.000015719 -0.000258717 9 1 -0.000083269 -0.000014067 -0.000003015 10 1 -0.000010170 0.000075017 -0.000209264 11 1 0.000047120 0.000033824 -0.000257569 12 1 0.000047120 0.000033824 0.000257569 13 1 -0.000010170 0.000075017 0.000209264 14 1 -0.000083269 -0.000014067 0.000003015 15 1 0.000053593 0.000015719 0.000258717 16 1 0.000059018 -0.000048082 0.000176230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677053 RMS 0.000217112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216449 RMS 0.000065580 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.61D-05 DEPred=-2.60D-05 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 8.4853D-01 1.5903D-01 Trust test= 6.19D-01 RLast= 5.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00614 0.01261 0.01594 0.02448 0.02505 Eigenvalues --- 0.03478 0.03570 0.03949 0.04506 0.04512 Eigenvalues --- 0.04844 0.05512 0.05633 0.06408 0.06923 Eigenvalues --- 0.06993 0.07070 0.07735 0.07798 0.07957 Eigenvalues --- 0.08653 0.08975 0.09012 0.11288 0.14695 Eigenvalues --- 0.15181 0.15330 0.19490 0.33386 0.33715 Eigenvalues --- 0.36434 0.36521 0.36696 0.36737 0.36737 Eigenvalues --- 0.36737 0.36752 0.36972 0.40375 0.46146 Eigenvalues --- 0.47834 0.49283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.56495789D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10287 -0.44346 0.34059 Iteration 1 RMS(Cart)= 0.00060985 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00002 0.00027 -0.00036 -0.00009 2.63391 R2 4.14463 0.00018 -0.00089 0.00377 0.00288 4.14751 R3 2.05427 -0.00004 -0.00006 -0.00002 -0.00008 2.05419 R4 2.05454 -0.00004 0.00007 -0.00021 -0.00014 2.05440 R5 2.63412 0.00004 0.00023 -0.00024 -0.00001 2.63410 R6 2.06222 -0.00008 -0.00013 -0.00003 -0.00016 2.06206 R7 4.14329 0.00022 -0.00116 0.00483 0.00366 4.14695 R8 2.05425 -0.00003 -0.00007 0.00002 -0.00004 2.05420 R9 2.05454 -0.00004 0.00006 -0.00021 -0.00014 2.05440 R10 2.63412 0.00004 0.00023 -0.00024 -0.00001 2.63410 R11 2.05454 -0.00004 0.00006 -0.00021 -0.00014 2.05440 R12 2.05425 -0.00003 -0.00007 0.00002 -0.00004 2.05420 R13 2.63400 0.00002 0.00027 -0.00036 -0.00009 2.63391 R14 2.06222 -0.00008 -0.00013 -0.00003 -0.00016 2.06206 R15 2.05454 -0.00004 0.00007 -0.00021 -0.00014 2.05440 R16 2.05427 -0.00004 -0.00006 -0.00002 -0.00008 2.05419 R17 4.20417 -0.00003 -0.00095 0.00078 -0.00017 4.20400 R18 4.20328 -0.00003 -0.00091 0.00061 -0.00030 4.20298 A1 1.80998 0.00003 0.00017 -0.00018 -0.00002 1.80996 A2 2.07383 -0.00001 -0.00018 0.00044 0.00026 2.07409 A3 2.08699 0.00004 0.00036 -0.00002 0.00034 2.08733 A4 1.58529 -0.00005 -0.00001 -0.00073 -0.00074 1.58455 A5 1.78535 -0.00012 -0.00107 -0.00083 -0.00190 1.78345 A6 1.99382 0.00005 0.00029 0.00052 0.00081 1.99463 A7 2.13202 -0.00010 -0.00005 -0.00039 -0.00044 2.13158 A8 2.04409 0.00003 0.00005 -0.00006 0.00000 2.04409 A9 2.04398 0.00006 -0.00007 0.00043 0.00037 2.04435 A10 1.81023 0.00002 0.00022 -0.00040 -0.00018 1.81005 A11 2.07374 -0.00001 -0.00016 0.00036 0.00020 2.07395 A12 2.08689 0.00005 0.00032 0.00018 0.00050 2.08738 A13 1.58540 -0.00006 0.00006 -0.00103 -0.00096 1.58444 A14 1.78531 -0.00012 -0.00104 -0.00081 -0.00185 1.78346 A15 1.99385 0.00005 0.00023 0.00065 0.00088 1.99473 A16 1.81023 0.00002 0.00022 -0.00040 -0.00018 1.81005 A17 1.78531 -0.00012 -0.00104 -0.00081 -0.00185 1.78346 A18 1.58540 -0.00006 0.00006 -0.00103 -0.00096 1.58444 A19 2.08689 0.00005 0.00032 0.00018 0.00050 2.08738 A20 2.07374 -0.00001 -0.00016 0.00036 0.00020 2.07395 A21 1.99385 0.00005 0.00023 0.00065 0.00088 1.99473 A22 2.13202 -0.00010 -0.00005 -0.00039 -0.00044 2.13158 A23 2.04398 0.00006 -0.00007 0.00043 0.00037 2.04435 A24 2.04409 0.00003 0.00005 -0.00006 0.00000 2.04409 A25 1.80998 0.00003 0.00017 -0.00018 -0.00002 1.80996 A26 1.78535 -0.00012 -0.00107 -0.00083 -0.00190 1.78345 A27 1.58529 -0.00005 -0.00001 -0.00073 -0.00074 1.58455 A28 2.08699 0.00004 0.00036 -0.00002 0.00034 2.08733 A29 2.07383 -0.00001 -0.00018 0.00044 0.00026 2.07409 A30 1.99382 0.00005 0.00029 0.00052 0.00081 1.99463 A31 1.55631 0.00005 0.00001 0.00073 0.00074 1.55705 A32 1.55619 0.00006 -0.00006 0.00103 0.00096 1.55716 A33 1.55619 0.00006 -0.00006 0.00103 0.00096 1.55716 A34 1.55631 0.00005 0.00001 0.00073 0.00074 1.55705 D1 -1.11339 -0.00001 0.00040 -0.00091 -0.00051 -1.11390 D2 1.64300 -0.00002 0.00021 -0.00085 -0.00065 1.64236 D3 0.60919 -0.00006 0.00042 -0.00174 -0.00132 0.60788 D4 -2.91760 -0.00006 0.00023 -0.00168 -0.00145 -2.91906 D5 -3.08522 0.00011 0.00144 0.00028 0.00172 -3.08350 D6 -0.32883 0.00010 0.00125 0.00033 0.00158 -0.32725 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.18107 0.00000 0.00001 0.00047 0.00048 -2.18060 D9 2.09417 -0.00002 -0.00016 0.00022 0.00005 2.09422 D10 -2.09417 0.00002 0.00016 -0.00022 -0.00005 -2.09422 D11 2.00795 0.00003 0.00017 0.00026 0.00043 2.00837 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.18107 0.00000 -0.00001 -0.00047 -0.00048 2.18060 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00795 -0.00003 -0.00017 -0.00026 -0.00043 -2.00837 D16 -1.85293 0.00000 -0.00015 0.00056 0.00041 -1.85252 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.81321 -0.00015 -0.00115 -0.00119 -0.00234 1.81087 D19 1.11351 0.00000 -0.00037 0.00080 0.00043 1.11394 D20 -0.60932 0.00007 -0.00052 0.00214 0.00161 -0.60771 D21 3.08542 -0.00011 -0.00136 -0.00041 -0.00177 3.08365 D22 -1.64290 0.00002 -0.00021 0.00085 0.00064 -1.64226 D23 2.91745 0.00008 -0.00036 0.00219 0.00183 2.91928 D24 0.32901 -0.00009 -0.00119 -0.00036 -0.00155 0.32745 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.18105 0.00000 -0.00002 -0.00033 -0.00035 2.18069 D27 -2.09414 0.00003 0.00011 -0.00001 0.00010 -2.09405 D28 2.09414 -0.00003 -0.00011 0.00001 -0.00010 2.09405 D29 -2.00799 -0.00002 -0.00013 -0.00032 -0.00045 -2.00844 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.18105 0.00000 0.00002 0.00033 0.00035 -2.18069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00799 0.00002 0.00013 0.00032 0.00045 2.00844 D34 1.85327 -0.00002 0.00026 -0.00099 -0.00073 1.85254 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.81322 0.00015 0.00109 0.00129 0.00238 -1.81084 D37 -1.11351 0.00000 0.00037 -0.00080 -0.00043 -1.11394 D38 1.64290 -0.00002 0.00021 -0.00085 -0.00064 1.64226 D39 -3.08542 0.00011 0.00136 0.00041 0.00177 -3.08365 D40 -0.32901 0.00009 0.00119 0.00036 0.00155 -0.32745 D41 0.60932 -0.00007 0.00052 -0.00214 -0.00161 0.60771 D42 -2.91745 -0.00008 0.00036 -0.00219 -0.00183 -2.91928 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.85327 0.00002 -0.00026 0.00099 0.00073 -1.85254 D45 1.81322 -0.00015 -0.00109 -0.00129 -0.00238 1.81084 D46 1.11339 0.00001 -0.00040 0.00091 0.00051 1.11390 D47 3.08522 -0.00011 -0.00144 -0.00028 -0.00172 3.08350 D48 -0.60919 0.00006 -0.00042 0.00174 0.00132 -0.60788 D49 -1.64300 0.00002 -0.00021 0.00085 0.00065 -1.64236 D50 0.32883 -0.00010 -0.00125 -0.00033 -0.00158 0.32725 D51 2.91760 0.00006 -0.00023 0.00168 0.00145 2.91906 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.85293 0.00000 0.00015 -0.00056 -0.00041 1.85252 D54 -1.81321 0.00015 0.00115 0.00119 0.00234 -1.81087 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.002406 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-2.625658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695890 1.017281 1.097384 2 6 0 0.369488 0.181429 1.427558 3 6 0 0.379323 -1.172738 1.097235 4 6 0 0.379323 -1.172738 -1.097235 5 6 0 0.369488 0.181429 -1.427558 6 6 0 -0.695890 1.017281 -1.097384 7 1 0 -1.704425 0.611977 1.112329 8 1 0 -0.636991 2.078302 1.326834 9 1 0 1.334704 0.655485 1.612849 10 1 0 -0.558212 -1.722701 1.112062 11 1 0 1.254780 -1.775064 1.326695 12 1 0 1.254780 -1.775064 -1.326695 13 1 0 -0.558212 -1.722701 -1.112062 14 1 0 1.334704 0.655485 -1.612849 15 1 0 -0.636991 2.078302 -1.326834 16 1 0 -1.704425 0.611977 -1.112329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393805 0.000000 3 C 2.439727 1.393908 0.000000 4 C 3.281558 2.865039 2.194471 0.000000 5 C 2.865137 2.855116 2.865039 1.393908 0.000000 6 C 2.194768 2.865137 3.281558 2.439727 1.393805 7 H 1.087031 2.141461 2.743618 3.522696 3.307191 8 H 1.087144 2.149714 3.413923 4.180702 3.492535 9 H 2.126009 1.091193 2.126266 3.405834 3.224972 10 H 2.743478 2.141467 1.087038 2.462199 3.306964 11 H 3.413926 2.149833 1.087140 2.646632 3.492494 12 H 4.180725 3.492494 2.646632 1.087140 2.149833 13 H 3.522514 3.306964 2.462199 1.087038 2.141467 14 H 3.405814 3.224972 3.405834 2.126266 1.091193 15 H 2.646898 3.492535 4.180702 3.413923 2.149714 16 H 2.462569 3.307191 3.522696 2.743618 2.141461 6 7 8 9 10 6 C 0.000000 7 H 2.462569 0.000000 8 H 2.646898 1.826345 0.000000 9 H 3.405814 3.080376 2.448223 0.000000 10 H 3.522514 2.600870 3.807881 3.080534 0.000000 11 H 4.180725 3.807993 4.292695 2.448640 1.826404 12 H 3.413926 4.517045 5.046627 3.815085 3.039279 13 H 2.743478 3.422344 4.516862 4.082161 2.224123 14 H 2.126009 4.082253 3.814934 3.225697 4.082161 15 H 1.087144 3.039579 2.653667 3.814934 4.516862 16 H 1.087031 2.224659 3.039579 4.082253 3.422344 11 12 13 14 15 11 H 0.000000 12 H 2.653390 0.000000 13 H 3.039279 1.826404 0.000000 14 H 3.815085 2.448640 3.080534 0.000000 15 H 5.046627 4.292695 3.807881 2.448223 0.000000 16 H 4.517045 3.807993 2.600870 3.080376 1.826345 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176700 -1.219839 1.097384 2 6 0 -0.411267 -0.000014 1.427558 3 6 0 0.176700 1.219887 1.097235 4 6 0 0.176700 1.219887 -1.097235 5 6 0 -0.411267 -0.000014 -1.427558 6 6 0 0.176700 -1.219839 -1.097384 7 1 0 1.260633 -1.300490 1.112329 8 1 0 -0.343773 -2.146307 1.326834 9 1 0 -1.486614 -0.000169 1.612849 10 1 0 1.260653 1.300380 1.112062 11 1 0 -0.343702 2.146388 1.326695 12 1 0 -0.343702 2.146388 -1.326695 13 1 0 1.260653 1.300380 -1.112062 14 1 0 -1.486614 -0.000169 -1.612849 15 1 0 -0.343773 -2.146307 -1.326834 16 1 0 1.260633 -1.300490 -1.112329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446141 3.5862203 2.2883499 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3630246879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974924 0.000000 0.000000 -0.222540 Ang= -25.72 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543080516 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074778 0.000042185 0.000639681 2 6 -0.000009591 -0.000028337 -0.000370692 3 6 -0.000013662 -0.000031307 0.000600794 4 6 -0.000013662 -0.000031307 -0.000600794 5 6 -0.000009591 -0.000028337 0.000370692 6 6 -0.000074778 0.000042185 -0.000639681 7 1 0.000049186 -0.000022749 -0.000146279 8 1 0.000020498 0.000027114 -0.000163634 9 1 -0.000027310 -0.000034504 0.000070971 10 1 0.000023762 0.000048628 -0.000123262 11 1 0.000031895 -0.000001030 -0.000157810 12 1 0.000031895 -0.000001030 0.000157810 13 1 0.000023762 0.000048628 0.000123262 14 1 -0.000027310 -0.000034504 -0.000070971 15 1 0.000020498 0.000027114 0.000163634 16 1 0.000049186 -0.000022749 0.000146279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639681 RMS 0.000206183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177981 RMS 0.000048514 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.60D-05 DEPred=-2.63D-06 R= 6.11D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2276D-02 Trust test= 6.11D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00545 0.00613 0.01261 0.02389 0.02448 Eigenvalues --- 0.03317 0.03570 0.03896 0.03949 0.04505 Eigenvalues --- 0.04506 0.04837 0.05514 0.06168 0.06557 Eigenvalues --- 0.06926 0.06999 0.07743 0.07791 0.07957 Eigenvalues --- 0.08345 0.08657 0.09002 0.11281 0.14820 Eigenvalues --- 0.15179 0.15328 0.23054 0.33386 0.33716 Eigenvalues --- 0.36434 0.36508 0.36682 0.36733 0.36737 Eigenvalues --- 0.36737 0.36740 0.37183 0.40380 0.46147 Eigenvalues --- 0.48120 0.49580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.77628720D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.74970 -1.44292 -2.67718 1.37039 Iteration 1 RMS(Cart)= 0.00235694 RMS(Int)= 0.00001461 Iteration 2 RMS(Cart)= 0.00001000 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001234 ClnCor: largest displacement from symmetrization is 7.03D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 0.00000 -0.00046 -0.00052 -0.00098 2.63293 R2 4.14751 0.00018 0.02108 0.00104 0.02212 4.16963 R3 2.05419 -0.00004 -0.00054 0.00020 -0.00035 2.05385 R4 2.05440 -0.00001 -0.00014 -0.00021 -0.00034 2.05406 R5 2.63410 -0.00005 -0.00047 -0.00069 -0.00116 2.63294 R6 2.06206 -0.00003 -0.00091 0.00072 -0.00019 2.06187 R7 4.14695 0.00016 0.02157 0.00123 0.02280 4.16975 R8 2.05420 -0.00005 -0.00050 0.00014 -0.00036 2.05384 R9 2.05440 -0.00001 -0.00017 -0.00018 -0.00035 2.05405 R10 2.63410 -0.00005 -0.00047 -0.00069 -0.00116 2.63294 R11 2.05440 -0.00001 -0.00017 -0.00018 -0.00035 2.05405 R12 2.05420 -0.00005 -0.00050 0.00014 -0.00036 2.05384 R13 2.63391 0.00000 -0.00046 -0.00052 -0.00098 2.63293 R14 2.06206 -0.00003 -0.00091 0.00072 -0.00019 2.06187 R15 2.05440 -0.00001 -0.00014 -0.00021 -0.00034 2.05406 R16 2.05419 -0.00004 -0.00054 0.00020 -0.00035 2.05385 R17 4.20400 0.00000 0.00545 -0.00079 0.00466 4.20866 R18 4.20298 0.00001 0.00536 -0.00043 0.00494 4.20793 A1 1.80996 -0.00003 -0.00338 -0.00014 -0.00351 1.80644 A2 2.07409 0.00000 0.00116 0.00050 0.00163 2.07572 A3 2.08733 0.00005 0.00163 0.00026 0.00185 2.08918 A4 1.58455 -0.00004 -0.00380 -0.00045 -0.00425 1.58030 A5 1.78345 -0.00006 -0.00361 -0.00053 -0.00413 1.77932 A6 1.99463 0.00002 0.00297 -0.00018 0.00276 1.99739 A7 2.13158 0.00007 0.00244 -0.00024 0.00219 2.13377 A8 2.04409 -0.00001 -0.00009 0.00050 0.00040 2.04448 A9 2.04435 -0.00005 0.00016 0.00012 0.00026 2.04461 A10 1.81005 -0.00002 -0.00347 -0.00016 -0.00363 1.80642 A11 2.07395 0.00000 0.00114 0.00055 0.00165 2.07560 A12 2.08738 0.00004 0.00175 0.00022 0.00193 2.08931 A13 1.58444 -0.00004 -0.00394 -0.00040 -0.00434 1.58009 A14 1.78346 -0.00006 -0.00363 -0.00047 -0.00409 1.77937 A15 1.99473 0.00002 0.00300 -0.00023 0.00273 1.99746 A16 1.81005 -0.00002 -0.00347 -0.00016 -0.00363 1.80642 A17 1.78346 -0.00006 -0.00363 -0.00047 -0.00409 1.77937 A18 1.58444 -0.00004 -0.00394 -0.00040 -0.00434 1.58009 A19 2.08738 0.00004 0.00175 0.00022 0.00193 2.08931 A20 2.07395 0.00000 0.00114 0.00055 0.00165 2.07560 A21 1.99473 0.00002 0.00300 -0.00023 0.00273 1.99746 A22 2.13158 0.00007 0.00244 -0.00024 0.00219 2.13377 A23 2.04435 -0.00005 0.00016 0.00012 0.00026 2.04461 A24 2.04409 -0.00001 -0.00009 0.00050 0.00040 2.04448 A25 1.80996 -0.00003 -0.00338 -0.00014 -0.00351 1.80644 A26 1.78345 -0.00006 -0.00361 -0.00053 -0.00413 1.77932 A27 1.58455 -0.00004 -0.00380 -0.00045 -0.00425 1.58030 A28 2.08733 0.00005 0.00163 0.00026 0.00185 2.08918 A29 2.07409 0.00000 0.00116 0.00050 0.00163 2.07572 A30 1.99463 0.00002 0.00297 -0.00018 0.00276 1.99739 A31 1.55705 0.00004 0.00380 0.00045 0.00425 1.56130 A32 1.55716 0.00004 0.00394 0.00040 0.00434 1.56150 A33 1.55716 0.00004 0.00394 0.00040 0.00434 1.56150 A34 1.55705 0.00004 0.00380 0.00045 0.00425 1.56130 D1 -1.11390 -0.00002 -0.00592 -0.00046 -0.00638 -1.12028 D2 1.64236 0.00002 0.00141 0.00067 0.00209 1.64444 D3 0.60788 -0.00008 -0.01206 -0.00091 -0.01298 0.59489 D4 -2.91906 -0.00005 -0.00473 0.00022 -0.00451 -2.92357 D5 -3.08350 0.00006 0.00022 0.00017 0.00040 -3.08310 D6 -0.32725 0.00010 0.00755 0.00131 0.00887 -0.31838 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.18060 -0.00001 0.00128 0.00001 0.00128 -2.17931 D9 2.09422 -0.00001 -0.00043 0.00037 -0.00006 2.09416 D10 -2.09422 0.00001 0.00043 -0.00037 0.00006 -2.09416 D11 2.00837 0.00001 0.00171 -0.00036 0.00134 2.00971 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.18060 0.00001 -0.00128 -0.00001 -0.00128 2.17931 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00837 -0.00001 -0.00171 0.00036 -0.00134 -2.00971 D16 -1.85252 0.00006 0.00589 0.00033 0.00623 -1.84629 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.81087 -0.00009 -0.00539 -0.00082 -0.00622 1.80464 D19 1.11394 0.00002 0.00587 0.00045 0.00632 1.12027 D20 -0.60771 0.00008 0.01224 0.00085 0.01310 -0.59461 D21 3.08365 -0.00005 -0.00031 -0.00014 -0.00045 3.08320 D22 -1.64226 -0.00002 -0.00141 -0.00076 -0.00217 -1.64443 D23 2.91928 0.00003 0.00496 -0.00037 0.00460 2.92388 D24 0.32745 -0.00010 -0.00758 -0.00136 -0.00895 0.31851 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.18069 0.00001 -0.00119 -0.00003 -0.00122 2.17947 D27 -2.09405 0.00001 0.00050 -0.00043 0.00008 -2.09397 D28 2.09405 -0.00001 -0.00050 0.00043 -0.00008 2.09397 D29 -2.00844 0.00000 -0.00170 0.00039 -0.00130 -2.00974 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.18069 -0.00001 0.00119 0.00003 0.00122 -2.17947 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00844 0.00000 0.00170 -0.00039 0.00130 2.00974 D34 1.85254 -0.00005 -0.00609 -0.00032 -0.00641 1.84613 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.81084 0.00008 0.00548 0.00074 0.00623 -1.80461 D37 -1.11394 -0.00002 -0.00587 -0.00045 -0.00632 -1.12027 D38 1.64226 0.00002 0.00141 0.00076 0.00217 1.64443 D39 -3.08365 0.00005 0.00031 0.00014 0.00045 -3.08320 D40 -0.32745 0.00010 0.00758 0.00136 0.00895 -0.31851 D41 0.60771 -0.00008 -0.01224 -0.00085 -0.01310 0.59461 D42 -2.91928 -0.00003 -0.00496 0.00037 -0.00460 -2.92388 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.85254 0.00005 0.00609 0.00032 0.00641 -1.84613 D45 1.81084 -0.00008 -0.00548 -0.00074 -0.00623 1.80461 D46 1.11390 0.00002 0.00592 0.00046 0.00638 1.12028 D47 3.08350 -0.00006 -0.00022 -0.00017 -0.00040 3.08310 D48 -0.60788 0.00008 0.01206 0.00091 0.01298 -0.59489 D49 -1.64236 -0.00002 -0.00141 -0.00067 -0.00209 -1.64444 D50 0.32725 -0.00010 -0.00755 -0.00131 -0.00887 0.31838 D51 2.91906 0.00005 0.00473 -0.00022 0.00451 2.92357 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.85252 -0.00006 -0.00589 -0.00033 -0.00623 1.84629 D54 -1.81087 0.00009 0.00539 0.00082 0.00622 -1.80464 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011399 0.001800 NO RMS Displacement 0.002358 0.001200 NO Predicted change in Energy=-1.415273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696463 1.017282 1.103237 2 6 0 0.369882 0.181616 1.428533 3 6 0 0.379004 -1.173147 1.103268 4 6 0 0.379004 -1.173147 -1.103268 5 6 0 0.369882 0.181616 -1.428533 6 6 0 -0.696463 1.017282 -1.103237 7 1 0 -1.704631 0.611416 1.113563 8 1 0 -0.636741 2.079020 1.328254 9 1 0 1.334974 0.655546 1.614209 10 1 0 -0.558745 -1.722472 1.113369 11 1 0 1.255497 -1.775291 1.328337 12 1 0 1.255497 -1.775291 -1.328337 13 1 0 -0.558745 -1.722472 -1.113369 14 1 0 1.334974 0.655546 -1.614209 15 1 0 -0.636741 2.079020 -1.328254 16 1 0 -1.704631 0.611416 -1.113563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393286 0.000000 3 C 2.440206 1.393292 0.000000 4 C 3.289874 2.871494 2.206535 0.000000 5 C 2.871461 2.857066 2.871494 1.393292 0.000000 6 C 2.206475 2.871461 3.289874 2.440206 1.393286 7 H 1.086848 2.141854 2.743411 3.527114 3.309167 8 H 1.086962 2.150229 3.414519 4.185764 3.494754 9 H 2.125719 1.091095 2.125807 3.412136 3.227118 10 H 2.743232 2.141782 1.086846 2.468727 3.308953 11 H 3.414569 2.150312 1.086957 2.653963 3.494873 12 H 4.185830 3.494873 2.653963 1.086957 2.150312 13 H 3.526835 3.308953 2.468727 1.086846 2.141782 14 H 3.412053 3.227118 3.412136 2.125807 1.091095 15 H 2.653866 3.494754 4.185764 3.414519 2.150229 16 H 2.468874 3.309167 3.527114 2.743411 2.141854 6 7 8 9 10 6 C 0.000000 7 H 2.468874 0.000000 8 H 2.653866 1.827661 0.000000 9 H 3.412053 3.080876 2.448614 0.000000 10 H 3.526835 2.600017 3.808359 3.080906 0.000000 11 H 4.185830 3.808525 4.293749 2.448879 1.827697 12 H 3.414569 4.519027 5.049134 3.817573 3.042400 13 H 2.743232 3.423349 4.518733 4.084217 2.226739 14 H 2.125719 4.084347 3.817332 3.228417 4.084217 15 H 1.086962 3.042486 2.656508 3.817332 4.518733 16 H 1.086848 2.227126 3.042486 4.084347 3.423349 11 12 13 14 15 11 H 0.000000 12 H 2.656674 0.000000 13 H 3.042400 1.827697 0.000000 14 H 3.817573 2.448879 3.080906 0.000000 15 H 5.049134 4.293749 3.808359 2.448614 0.000000 16 H 4.519027 3.808525 2.600017 3.080876 1.827661 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689811 -1.021831 1.103237 2 6 0 -0.370883 -0.179005 1.428533 3 6 0 -0.370883 1.175789 1.103268 4 6 0 -0.370883 1.175789 -1.103268 5 6 0 -0.370883 -0.179005 -1.428533 6 6 0 0.689811 -1.021831 -1.103237 7 1 0 1.700690 -0.622761 1.113563 8 1 0 0.622943 -2.083142 1.328254 9 1 0 -1.339144 -0.646426 1.614209 10 1 0 0.570543 1.718788 1.113369 11 1 0 -1.243303 1.783821 1.328337 12 1 0 -1.243303 1.783821 -1.328337 13 1 0 0.570543 1.718788 -1.113369 14 1 0 -1.339144 -0.646426 -1.614209 15 1 0 0.622943 -2.083142 -1.328254 16 1 0 1.700690 -0.622761 -1.113563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423827 3.5670951 2.2804616 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1473084872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974832 0.000000 0.000000 -0.222942 Ang= -25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078753 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037421 -0.000004187 0.000019387 2 6 -0.000001961 0.000017457 0.000026953 3 6 -0.000006725 0.000051751 -0.000111409 4 6 -0.000006725 0.000051751 0.000111409 5 6 -0.000001961 0.000017457 -0.000026953 6 6 0.000037421 -0.000004187 -0.000019387 7 1 -0.000011344 0.000010676 -0.000062339 8 1 -0.000039581 0.000019364 -0.000008634 9 1 0.000025443 -0.000016081 -0.000014558 10 1 0.000008063 -0.000032627 -0.000001575 11 1 -0.000011316 -0.000046353 -0.000002908 12 1 -0.000011316 -0.000046353 0.000002908 13 1 0.000008063 -0.000032627 0.000001575 14 1 0.000025443 -0.000016081 0.000014558 15 1 -0.000039581 0.000019364 0.000008634 16 1 -0.000011344 0.000010676 0.000062339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111409 RMS 0.000034547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073316 RMS 0.000015706 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.76D-06 DEPred=-1.42D-05 R=-1.25D-01 Trust test=-1.25D-01 RLast= 5.46D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00612 0.00828 0.01264 0.02213 0.02443 Eigenvalues --- 0.02693 0.03572 0.03623 0.03927 0.04481 Eigenvalues --- 0.04493 0.04812 0.05514 0.06207 0.06553 Eigenvalues --- 0.06934 0.07007 0.07720 0.07767 0.07960 Eigenvalues --- 0.08475 0.08699 0.08987 0.11262 0.14888 Eigenvalues --- 0.15212 0.15300 0.20492 0.33394 0.33724 Eigenvalues --- 0.36247 0.36434 0.36688 0.36736 0.36737 Eigenvalues --- 0.36737 0.36744 0.37080 0.40365 0.46153 Eigenvalues --- 0.48027 0.49454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.08369888D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87817 0.10357 0.03416 -0.11393 0.09802 Iteration 1 RMS(Cart)= 0.00051031 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000118 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00003 0.00022 -0.00003 0.00019 2.63312 R2 4.16963 -0.00002 -0.00326 0.00021 -0.00305 4.16658 R3 2.05385 0.00001 0.00003 0.00002 0.00005 2.05390 R4 2.05406 0.00001 0.00006 0.00000 0.00006 2.05412 R5 2.63294 0.00003 0.00023 -0.00002 0.00021 2.63315 R6 2.06187 0.00001 -0.00001 0.00005 0.00004 2.06191 R7 4.16975 -0.00007 -0.00343 -0.00038 -0.00380 4.16594 R8 2.05384 0.00001 0.00003 0.00002 0.00005 2.05389 R9 2.05405 0.00002 0.00006 0.00001 0.00007 2.05412 R10 2.63294 0.00003 0.00023 -0.00002 0.00021 2.63315 R11 2.05405 0.00002 0.00006 0.00001 0.00007 2.05412 R12 2.05384 0.00001 0.00003 0.00002 0.00005 2.05389 R13 2.63293 0.00003 0.00022 -0.00003 0.00019 2.63312 R14 2.06187 0.00001 -0.00001 0.00005 0.00004 2.06191 R15 2.05406 0.00001 0.00006 0.00000 0.00006 2.05412 R16 2.05385 0.00001 0.00003 0.00002 0.00005 2.05390 R17 4.20866 -0.00004 -0.00099 -0.00091 -0.00190 4.20676 R18 4.20793 -0.00003 -0.00101 -0.00061 -0.00162 4.20630 A1 1.80644 0.00000 0.00054 -0.00013 0.00041 1.80685 A2 2.07572 0.00000 -0.00027 0.00006 -0.00021 2.07551 A3 2.08918 0.00003 -0.00011 0.00031 0.00019 2.08937 A4 1.58030 -0.00001 0.00055 -0.00027 0.00028 1.58058 A5 1.77932 -0.00001 0.00014 -0.00005 0.00009 1.77941 A6 1.99739 -0.00002 -0.00026 -0.00015 -0.00041 1.99697 A7 2.13377 -0.00002 -0.00033 -0.00010 -0.00043 2.13334 A8 2.04448 0.00003 -0.00003 0.00015 0.00013 2.04461 A9 2.04461 -0.00001 -0.00005 -0.00006 -0.00011 2.04450 A10 1.80642 0.00001 0.00057 -0.00001 0.00055 1.80698 A11 2.07560 0.00000 -0.00027 0.00017 -0.00010 2.07550 A12 2.08931 0.00001 -0.00014 0.00015 0.00001 2.08933 A13 1.58009 0.00001 0.00059 -0.00006 0.00053 1.58062 A14 1.77937 -0.00001 0.00015 -0.00008 0.00007 1.77944 A15 1.99746 -0.00002 -0.00028 -0.00025 -0.00053 1.99693 A16 1.80642 0.00001 0.00057 -0.00001 0.00055 1.80698 A17 1.77937 -0.00001 0.00015 -0.00008 0.00007 1.77944 A18 1.58009 0.00001 0.00059 -0.00006 0.00053 1.58062 A19 2.08931 0.00001 -0.00014 0.00015 0.00001 2.08933 A20 2.07560 0.00000 -0.00027 0.00017 -0.00010 2.07550 A21 1.99746 -0.00002 -0.00028 -0.00025 -0.00053 1.99693 A22 2.13377 -0.00002 -0.00033 -0.00010 -0.00043 2.13334 A23 2.04461 -0.00001 -0.00005 -0.00006 -0.00011 2.04450 A24 2.04448 0.00003 -0.00003 0.00015 0.00013 2.04461 A25 1.80644 0.00000 0.00054 -0.00013 0.00041 1.80685 A26 1.77932 -0.00001 0.00014 -0.00005 0.00009 1.77941 A27 1.58030 -0.00001 0.00055 -0.00027 0.00028 1.58058 A28 2.08918 0.00003 -0.00011 0.00031 0.00019 2.08937 A29 2.07572 0.00000 -0.00027 0.00006 -0.00021 2.07551 A30 1.99739 -0.00002 -0.00026 -0.00015 -0.00041 1.99697 A31 1.56130 0.00001 -0.00055 0.00027 -0.00028 1.56102 A32 1.56150 -0.00001 -0.00059 0.00006 -0.00053 1.56097 A33 1.56150 -0.00001 -0.00059 0.00006 -0.00053 1.56097 A34 1.56130 0.00001 -0.00055 0.00027 -0.00028 1.56102 D1 -1.12028 0.00000 0.00100 -0.00018 0.00082 -1.11946 D2 1.64444 -0.00001 -0.00022 -0.00021 -0.00043 1.64401 D3 0.59489 -0.00001 0.00188 -0.00056 0.00133 0.59622 D4 -2.92357 -0.00002 0.00067 -0.00059 0.00007 -2.92349 D5 -3.08310 0.00000 0.00049 -0.00018 0.00032 -3.08279 D6 -0.31838 -0.00001 -0.00072 -0.00021 -0.00094 -0.31932 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17931 -0.00002 -0.00016 -0.00027 -0.00043 -2.17974 D9 2.09416 0.00000 -0.00004 -0.00004 -0.00008 2.09408 D10 -2.09416 0.00000 0.00004 0.00004 0.00008 -2.09408 D11 2.00971 -0.00002 -0.00012 -0.00023 -0.00035 2.00936 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17931 0.00002 0.00016 0.00027 0.00043 2.17974 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00971 0.00002 0.00012 0.00023 0.00035 -2.00936 D16 -1.84629 0.00001 -0.00089 0.00029 -0.00060 -1.84689 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80464 -0.00001 0.00038 -0.00020 0.00018 1.80483 D19 1.12027 0.00001 -0.00098 0.00023 -0.00075 1.11952 D20 -0.59461 -0.00001 -0.00193 0.00025 -0.00167 -0.59628 D21 3.08320 0.00001 -0.00046 0.00020 -0.00026 3.08294 D22 -1.64443 0.00001 0.00023 0.00023 0.00046 -1.64397 D23 2.92388 -0.00001 -0.00072 0.00025 -0.00047 2.92341 D24 0.31851 0.00000 0.00075 0.00019 0.00095 0.31945 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.17947 0.00001 0.00015 0.00013 0.00028 2.17975 D27 -2.09397 -0.00001 0.00002 -0.00016 -0.00013 -2.09410 D28 2.09397 0.00001 -0.00002 0.00016 0.00013 2.09410 D29 -2.00974 0.00002 0.00013 0.00028 0.00041 -2.00933 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.17947 -0.00001 -0.00015 -0.00013 -0.00028 -2.17975 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00974 -0.00002 -0.00013 -0.00028 -0.00041 2.00933 D34 1.84613 0.00002 0.00095 -0.00002 0.00093 1.84706 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80461 0.00001 -0.00040 0.00014 -0.00026 -1.80487 D37 -1.12027 -0.00001 0.00098 -0.00023 0.00075 -1.11952 D38 1.64443 -0.00001 -0.00023 -0.00023 -0.00046 1.64397 D39 -3.08320 -0.00001 0.00046 -0.00020 0.00026 -3.08294 D40 -0.31851 0.00000 -0.00075 -0.00019 -0.00095 -0.31945 D41 0.59461 0.00001 0.00193 -0.00025 0.00167 0.59628 D42 -2.92388 0.00001 0.00072 -0.00025 0.00047 -2.92341 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.84613 -0.00002 -0.00095 0.00002 -0.00093 -1.84706 D45 1.80461 -0.00001 0.00040 -0.00014 0.00026 1.80487 D46 1.12028 0.00000 -0.00100 0.00018 -0.00082 1.11946 D47 3.08310 0.00000 -0.00049 0.00018 -0.00032 3.08279 D48 -0.59489 0.00001 -0.00188 0.00056 -0.00133 -0.59622 D49 -1.64444 0.00001 0.00022 0.00021 0.00043 -1.64401 D50 0.31838 0.00001 0.00072 0.00021 0.00094 0.31932 D51 2.92357 0.00002 -0.00067 0.00059 -0.00007 2.92349 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.84629 -0.00001 0.00089 -0.00029 0.00060 1.84689 D54 -1.80464 0.00001 -0.00038 0.00020 -0.00018 -1.80483 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-2.837925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696367 1.017321 1.102430 2 6 0 0.369935 0.181658 1.428303 3 6 0 0.379019 -1.173031 1.102261 4 6 0 0.379019 -1.173031 -1.102261 5 6 0 0.369935 0.181658 -1.428303 6 6 0 -0.696367 1.017321 -1.102430 7 1 0 -1.704533 0.611383 1.113060 8 1 0 -0.637081 2.079095 1.327549 9 1 0 1.335147 0.655467 1.613790 10 1 0 -0.558690 -1.722466 1.112940 11 1 0 1.255348 -1.775456 1.327410 12 1 0 1.255348 -1.775456 -1.327410 13 1 0 -0.558690 -1.722466 -1.112940 14 1 0 1.335147 0.655467 -1.613790 15 1 0 -0.637081 2.079095 -1.327549 16 1 0 -1.704533 0.611383 -1.113060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393386 0.000000 3 C 2.440102 1.393402 0.000000 4 C 3.288580 2.870369 2.204522 0.000000 5 C 2.870530 2.856607 2.870369 1.393402 0.000000 6 C 2.204859 2.870530 3.288580 2.440102 1.393386 7 H 1.086874 2.141835 2.743253 3.526041 3.308566 8 H 1.086995 2.150465 3.414607 4.184825 3.494148 9 H 2.125906 1.091117 2.125853 3.410941 3.226524 10 H 2.743264 2.141841 1.086872 2.467446 3.308466 11 H 3.414588 2.150449 1.086996 2.652201 3.494025 12 H 4.184843 3.494025 2.652201 1.086996 2.150449 13 H 3.526081 3.308466 2.467446 1.086872 2.141841 14 H 3.411134 3.226524 3.410941 2.125853 1.091117 15 H 2.652485 3.494148 4.184825 3.414607 2.150465 16 H 2.467707 3.308566 3.526041 2.743253 2.141835 6 7 8 9 10 6 C 0.000000 7 H 2.467707 0.000000 8 H 2.652485 1.827468 0.000000 9 H 3.411134 3.080962 2.449149 0.000000 10 H 3.526081 2.599962 3.808421 3.080915 0.000000 11 H 4.184843 3.808390 4.294049 2.449035 1.827440 12 H 3.414588 4.518162 5.048531 3.816597 3.041192 13 H 2.743264 3.422701 4.518185 4.083655 2.225880 14 H 2.125906 4.083786 3.816788 3.227579 4.083655 15 H 1.086995 3.041416 2.655099 3.816788 4.518185 16 H 1.086874 2.226121 3.041416 4.083786 3.422701 11 12 13 14 15 11 H 0.000000 12 H 2.654820 0.000000 13 H 3.041192 1.827440 0.000000 14 H 3.816597 2.449035 3.080915 0.000000 15 H 5.048531 4.294049 3.808421 2.449149 0.000000 16 H 4.518162 3.808390 2.599962 3.080962 1.827468 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370892 -1.175724 1.102430 2 6 0 -0.370892 0.179021 1.428303 3 6 0 0.689763 1.021800 1.102261 4 6 0 0.689763 1.021800 -1.102261 5 6 0 -0.370892 0.179021 -1.428303 6 6 0 -0.370892 -1.175724 -1.102430 7 1 0 0.570495 -1.718838 1.113060 8 1 0 -1.243171 -1.784007 1.327549 9 1 0 -1.339204 0.646462 1.613790 10 1 0 1.700634 0.622655 1.112940 11 1 0 0.623368 2.083148 1.327410 12 1 0 0.623368 2.083148 -1.327410 13 1 0 1.700634 0.622655 -1.112940 14 1 0 -1.339204 0.646462 -1.613790 15 1 0 -1.243171 -1.784007 -1.327549 16 1 0 0.570495 -1.718838 -1.113060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425630 3.5703265 2.2818129 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1825833516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900589 0.000000 0.000000 0.434672 Ang= 51.53 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543079083 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031589 -0.000027871 -0.000045731 2 6 -0.000007191 -0.000015757 0.000010234 3 6 0.000009073 0.000019563 0.000063254 4 6 0.000009073 0.000019563 -0.000063254 5 6 -0.000007191 -0.000015757 -0.000010234 6 6 0.000031589 -0.000027871 0.000045731 7 1 -0.000003075 0.000009310 -0.000004357 8 1 -0.000016338 0.000000485 0.000004151 9 1 -0.000011083 0.000021651 -0.000008675 10 1 0.000001001 -0.000000098 -0.000046677 11 1 -0.000003977 -0.000007282 -0.000001229 12 1 -0.000003977 -0.000007282 0.000001229 13 1 0.000001001 -0.000000098 0.000046677 14 1 -0.000011083 0.000021651 0.000008675 15 1 -0.000016338 0.000000485 -0.000004151 16 1 -0.000003075 0.000009310 0.000004357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063254 RMS 0.000022410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028550 RMS 0.000008467 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.30D-07 DEPred=-2.84D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.39D-03 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 1 0 Eigenvalues --- 0.00612 0.00655 0.01264 0.02390 0.02444 Eigenvalues --- 0.02563 0.03425 0.03584 0.03930 0.04482 Eigenvalues --- 0.04499 0.04813 0.05514 0.06152 0.06934 Eigenvalues --- 0.07008 0.07206 0.07699 0.07895 0.07960 Eigenvalues --- 0.08501 0.08693 0.09517 0.11264 0.15207 Eigenvalues --- 0.15304 0.15935 0.20508 0.33392 0.33722 Eigenvalues --- 0.36434 0.36592 0.36642 0.36717 0.36737 Eigenvalues --- 0.36737 0.36753 0.37251 0.40365 0.46152 Eigenvalues --- 0.47937 0.50356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42594425D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85053 0.12057 0.11993 -0.08628 -0.00475 Iteration 1 RMS(Cart)= 0.00008064 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 9.97D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 -0.00002 -0.00001 -0.00002 -0.00004 2.63308 R2 4.16658 -0.00002 0.00017 -0.00032 -0.00016 4.16642 R3 2.05390 0.00000 -0.00001 0.00000 -0.00001 2.05389 R4 2.05412 0.00000 -0.00001 0.00002 0.00001 2.05413 R5 2.63315 -0.00001 -0.00001 -0.00002 -0.00003 2.63312 R6 2.06191 0.00000 -0.00002 0.00001 0.00000 2.06191 R7 4.16594 0.00003 0.00033 0.00006 0.00038 4.16633 R8 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R9 2.05412 0.00000 -0.00001 0.00002 0.00000 2.05413 R10 2.63315 -0.00001 -0.00001 -0.00002 -0.00003 2.63312 R11 2.05412 0.00000 -0.00001 0.00002 0.00000 2.05413 R12 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R13 2.63312 -0.00002 -0.00001 -0.00002 -0.00004 2.63308 R14 2.06191 0.00000 -0.00002 0.00001 0.00000 2.06191 R15 2.05412 0.00000 -0.00001 0.00002 0.00001 2.05413 R16 2.05390 0.00000 -0.00001 0.00000 -0.00001 2.05389 R17 4.20676 -0.00002 0.00019 -0.00059 -0.00040 4.20636 R18 4.20630 -0.00002 0.00013 -0.00058 -0.00045 4.20585 A1 1.80685 0.00001 0.00002 0.00002 0.00003 1.80689 A2 2.07551 0.00000 0.00001 0.00003 0.00004 2.07555 A3 2.08937 0.00000 -0.00005 0.00013 0.00008 2.08945 A4 1.58058 0.00000 0.00000 -0.00006 -0.00006 1.58052 A5 1.77941 0.00000 -0.00004 0.00000 -0.00003 1.77938 A6 1.99697 -0.00001 0.00005 -0.00015 -0.00010 1.99687 A7 2.13334 -0.00001 -0.00002 0.00001 0.00000 2.13333 A8 2.04461 -0.00002 -0.00003 -0.00006 -0.00009 2.04452 A9 2.04450 0.00002 0.00004 0.00007 0.00010 2.04461 A10 1.80698 0.00000 -0.00002 -0.00006 -0.00007 1.80690 A11 2.07550 0.00000 -0.00001 0.00002 0.00001 2.07551 A12 2.08933 0.00001 -0.00002 0.00018 0.00016 2.08948 A13 1.58062 -0.00001 -0.00005 -0.00015 -0.00020 1.58042 A14 1.77944 0.00000 -0.00003 0.00001 -0.00002 1.77942 A15 1.99693 0.00000 0.00008 -0.00010 -0.00003 1.99690 A16 1.80698 0.00000 -0.00002 -0.00006 -0.00007 1.80690 A17 1.77944 0.00000 -0.00003 0.00001 -0.00002 1.77942 A18 1.58062 -0.00001 -0.00005 -0.00015 -0.00020 1.58042 A19 2.08933 0.00001 -0.00002 0.00018 0.00016 2.08948 A20 2.07550 0.00000 -0.00001 0.00002 0.00001 2.07551 A21 1.99693 0.00000 0.00008 -0.00010 -0.00003 1.99690 A22 2.13334 -0.00001 -0.00002 0.00001 0.00000 2.13333 A23 2.04450 0.00002 0.00004 0.00007 0.00010 2.04461 A24 2.04461 -0.00002 -0.00003 -0.00006 -0.00009 2.04452 A25 1.80685 0.00001 0.00002 0.00002 0.00003 1.80689 A26 1.77941 0.00000 -0.00004 0.00000 -0.00003 1.77938 A27 1.58058 0.00000 0.00000 -0.00006 -0.00006 1.58052 A28 2.08937 0.00000 -0.00005 0.00013 0.00008 2.08945 A29 2.07551 0.00000 0.00001 0.00003 0.00004 2.07555 A30 1.99697 -0.00001 0.00005 -0.00015 -0.00010 1.99687 A31 1.56102 0.00000 0.00000 0.00006 0.00006 1.56107 A32 1.56097 0.00001 0.00005 0.00015 0.00020 1.56117 A33 1.56097 0.00001 0.00005 0.00015 0.00020 1.56117 A34 1.56102 0.00000 0.00000 0.00006 0.00006 1.56107 D1 -1.11946 0.00000 -0.00002 -0.00006 -0.00007 -1.11953 D2 1.64401 0.00000 -0.00004 0.00003 -0.00001 1.64400 D3 0.59622 0.00001 0.00000 -0.00011 -0.00011 0.59611 D4 -2.92349 0.00001 -0.00002 -0.00003 -0.00005 -2.92355 D5 -3.08279 -0.00001 0.00004 -0.00014 -0.00009 -3.08288 D6 -0.31932 0.00000 0.00002 -0.00005 -0.00004 -0.31935 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17974 0.00000 0.00007 -0.00016 -0.00009 -2.17983 D9 2.09408 0.00000 0.00002 0.00001 0.00003 2.09411 D10 -2.09408 0.00000 -0.00002 -0.00001 -0.00003 -2.09411 D11 2.00936 -0.00001 0.00005 -0.00017 -0.00012 2.00925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17974 0.00000 -0.00007 0.00016 0.00009 2.17983 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00936 0.00001 -0.00005 0.00017 0.00012 -2.00925 D16 -1.84689 -0.00001 -0.00002 0.00001 -0.00001 -1.84690 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80483 0.00000 -0.00003 -0.00004 -0.00007 1.80475 D19 1.11952 -0.00001 0.00000 0.00002 0.00002 1.11954 D20 -0.59628 0.00001 0.00007 0.00023 0.00030 -0.59598 D21 3.08294 0.00000 -0.00006 0.00008 0.00002 3.08296 D22 -1.64397 0.00000 0.00004 -0.00004 0.00000 -1.64397 D23 2.92341 0.00002 0.00011 0.00017 0.00028 2.92369 D24 0.31945 0.00001 -0.00002 0.00002 0.00000 0.31945 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.17975 0.00001 -0.00004 0.00018 0.00014 2.17989 D27 -2.09410 0.00000 0.00003 0.00003 0.00006 -2.09404 D28 2.09410 0.00000 -0.00003 -0.00003 -0.00006 2.09404 D29 -2.00933 0.00001 -0.00006 0.00014 0.00008 -2.00926 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.17975 -0.00001 0.00004 -0.00018 -0.00014 -2.17989 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00933 -0.00001 0.00006 -0.00014 -0.00008 2.00926 D34 1.84706 -0.00001 -0.00005 -0.00015 -0.00020 1.84686 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80487 0.00000 0.00005 0.00007 0.00012 -1.80475 D37 -1.11952 0.00001 0.00000 -0.00002 -0.00002 -1.11954 D38 1.64397 0.00000 -0.00004 0.00004 0.00000 1.64397 D39 -3.08294 0.00000 0.00006 -0.00008 -0.00002 -3.08296 D40 -0.31945 -0.00001 0.00002 -0.00002 0.00000 -0.31945 D41 0.59628 -0.00001 -0.00007 -0.00023 -0.00030 0.59598 D42 -2.92341 -0.00002 -0.00011 -0.00017 -0.00028 -2.92369 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.84706 0.00001 0.00005 0.00015 0.00020 -1.84686 D45 1.80487 0.00000 -0.00005 -0.00007 -0.00012 1.80475 D46 1.11946 0.00000 0.00002 0.00006 0.00007 1.11953 D47 3.08279 0.00001 -0.00004 0.00014 0.00009 3.08288 D48 -0.59622 -0.00001 0.00000 0.00011 0.00011 -0.59611 D49 -1.64401 0.00000 0.00004 -0.00003 0.00001 -1.64400 D50 0.31932 0.00000 -0.00002 0.00005 0.00004 0.31935 D51 2.92349 -0.00001 0.00002 0.00003 0.00005 2.92355 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.84689 0.00001 0.00002 -0.00001 0.00001 1.84690 D54 -1.80483 0.00000 0.00003 0.00004 0.00007 -1.80475 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-3.943563D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2049 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2045 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.087 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0869 -DE/DX = 0.0 ! ! R17 R(7,16) 2.2261 -DE/DX = 0.0 ! ! R18 R(10,13) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5251 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.918 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7124 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5604 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9526 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.4181 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2313 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1475 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1414 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5321 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9176 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7095 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.563 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9542 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.4155 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5321 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9542 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.563 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7095 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9176 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.4155 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2313 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1414 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1475 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5251 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.9526 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.5604 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7124 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.918 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.4181 -DE/DX = 0.0 ! ! A31 A(1,7,16) 89.4396 -DE/DX = 0.0 ! ! A32 A(3,10,13) 89.437 -DE/DX = 0.0 ! ! A33 A(4,13,10) 89.437 -DE/DX = 0.0 ! ! A34 A(6,16,7) 89.4396 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1404 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 94.1948 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.1609 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -167.5039 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.6307 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -18.2954 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.89 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 119.9819 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -119.9819 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.1281 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.89 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.1281 -DE/DX = 0.0 ! ! D16 D(2,1,7,16) -105.8192 -DE/DX = 0.0 ! ! D17 D(6,1,7,16) 0.0 -DE/DX = 0.0 ! ! D18 D(8,1,7,16) 103.4089 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 64.1439 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -34.1644 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 176.6397 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -94.1926 -DE/DX = 0.0 ! ! D23 D(9,2,3,10) 167.4991 -DE/DX = 0.0 ! ! D24 D(9,2,3,11) 18.3033 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 124.8905 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -119.9832 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) 119.9832 -DE/DX = 0.0 ! ! D29 D(10,3,4,12) -115.1263 -DE/DX = 0.0 ! ! D30 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) -124.8905 -DE/DX = 0.0 ! ! D32 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D33 D(11,3,4,13) 115.1263 -DE/DX = 0.0 ! ! D34 D(2,3,10,13) 105.8287 -DE/DX = 0.0 ! ! D35 D(4,3,10,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,3,10,13) -103.4115 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -64.1439 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) 94.1926 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) -176.6397 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) -18.3033 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 34.1644 -DE/DX = 0.0 ! ! D42 D(13,4,5,14) -167.4991 -DE/DX = 0.0 ! ! D43 D(3,4,13,10) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,13,10) -105.8287 -DE/DX = 0.0 ! ! D45 D(12,4,13,10) 103.4115 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 64.1404 -DE/DX = 0.0 ! ! D47 D(4,5,6,15) 176.6307 -DE/DX = 0.0 ! ! D48 D(4,5,6,16) -34.1609 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) -94.1948 -DE/DX = 0.0 ! ! D50 D(14,5,6,15) 18.2954 -DE/DX = 0.0 ! ! D51 D(14,5,6,16) 167.5039 -DE/DX = 0.0 ! ! D52 D(1,6,16,7) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,16,7) 105.8192 -DE/DX = 0.0 ! ! D54 D(15,6,16,7) -103.4089 -DE/DX = 0.0 ! ! D55 D(1,7,16,6) 0.0 -DE/DX = 0.0 ! ! D56 D(3,10,13,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696367 1.017321 1.102430 2 6 0 0.369935 0.181658 1.428303 3 6 0 0.379019 -1.173031 1.102261 4 6 0 0.379019 -1.173031 -1.102261 5 6 0 0.369935 0.181658 -1.428303 6 6 0 -0.696367 1.017321 -1.102430 7 1 0 -1.704533 0.611383 1.113060 8 1 0 -0.637081 2.079095 1.327549 9 1 0 1.335147 0.655467 1.613790 10 1 0 -0.558690 -1.722466 1.112940 11 1 0 1.255348 -1.775456 1.327410 12 1 0 1.255348 -1.775456 -1.327410 13 1 0 -0.558690 -1.722466 -1.112940 14 1 0 1.335147 0.655467 -1.613790 15 1 0 -0.637081 2.079095 -1.327549 16 1 0 -1.704533 0.611383 -1.113060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393386 0.000000 3 C 2.440102 1.393402 0.000000 4 C 3.288580 2.870369 2.204522 0.000000 5 C 2.870530 2.856607 2.870369 1.393402 0.000000 6 C 2.204859 2.870530 3.288580 2.440102 1.393386 7 H 1.086874 2.141835 2.743253 3.526041 3.308566 8 H 1.086995 2.150465 3.414607 4.184825 3.494148 9 H 2.125906 1.091117 2.125853 3.410941 3.226524 10 H 2.743264 2.141841 1.086872 2.467446 3.308466 11 H 3.414588 2.150449 1.086996 2.652201 3.494025 12 H 4.184843 3.494025 2.652201 1.086996 2.150449 13 H 3.526081 3.308466 2.467446 1.086872 2.141841 14 H 3.411134 3.226524 3.410941 2.125853 1.091117 15 H 2.652485 3.494148 4.184825 3.414607 2.150465 16 H 2.467707 3.308566 3.526041 2.743253 2.141835 6 7 8 9 10 6 C 0.000000 7 H 2.467707 0.000000 8 H 2.652485 1.827468 0.000000 9 H 3.411134 3.080962 2.449149 0.000000 10 H 3.526081 2.599962 3.808421 3.080915 0.000000 11 H 4.184843 3.808390 4.294049 2.449035 1.827440 12 H 3.414588 4.518162 5.048531 3.816597 3.041192 13 H 2.743264 3.422701 4.518185 4.083655 2.225880 14 H 2.125906 4.083786 3.816788 3.227579 4.083655 15 H 1.086995 3.041416 2.655099 3.816788 4.518185 16 H 1.086874 2.226121 3.041416 4.083786 3.422701 11 12 13 14 15 11 H 0.000000 12 H 2.654820 0.000000 13 H 3.041192 1.827440 0.000000 14 H 3.816597 2.449035 3.080915 0.000000 15 H 5.048531 4.294049 3.808421 2.449149 0.000000 16 H 4.518162 3.808390 2.599962 3.080962 1.827468 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370892 -1.175724 1.102430 2 6 0 -0.370892 0.179021 1.428303 3 6 0 0.689763 1.021800 1.102261 4 6 0 0.689763 1.021800 -1.102261 5 6 0 -0.370892 0.179021 -1.428303 6 6 0 -0.370892 -1.175724 -1.102430 7 1 0 0.570495 -1.718838 1.113060 8 1 0 -1.243171 -1.784007 1.327549 9 1 0 -1.339204 0.646462 1.613790 10 1 0 1.700634 0.622655 1.112940 11 1 0 0.623368 2.083148 1.327410 12 1 0 0.623368 2.083148 -1.327410 13 1 0 1.700634 0.622655 -1.112940 14 1 0 -1.339204 0.646462 -1.613790 15 1 0 -1.243171 -1.784007 -1.327549 16 1 0 0.570495 -1.718838 -1.113060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425630 3.5703265 2.2818129 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18445 -10.18445 -10.18443 -10.18443 -10.17262 Alpha occ. eigenvalues -- -10.17260 -0.79554 -0.75751 -0.68445 -0.63880 Alpha occ. eigenvalues -- -0.56265 -0.52542 -0.47618 -0.44907 -0.43517 Alpha occ. eigenvalues -- -0.39874 -0.37905 -0.36764 -0.35425 -0.34042 Alpha occ. eigenvalues -- -0.33396 -0.22891 -0.21260 Alpha virt. eigenvalues -- 0.00153 0.00878 0.09659 0.11578 0.12930 Alpha virt. eigenvalues -- 0.13504 0.14040 0.17725 0.18733 0.19104 Alpha virt. eigenvalues -- 0.19584 0.23228 0.23470 0.26861 0.32824 Alpha virt. eigenvalues -- 0.36270 0.40841 0.48517 0.49967 0.54643 Alpha virt. eigenvalues -- 0.55125 0.55861 0.58258 0.60948 0.62020 Alpha virt. eigenvalues -- 0.64524 0.64796 0.67160 0.70509 0.72833 Alpha virt. eigenvalues -- 0.78175 0.79563 0.83955 0.85395 0.87098 Alpha virt. eigenvalues -- 0.87693 0.88163 0.89947 0.91140 0.92624 Alpha virt. eigenvalues -- 0.94160 0.95472 0.98037 1.01331 1.09388 Alpha virt. eigenvalues -- 1.13675 1.21482 1.21893 1.27713 1.42541 Alpha virt. eigenvalues -- 1.52996 1.53187 1.53285 1.60785 1.64555 Alpha virt. eigenvalues -- 1.73586 1.78132 1.81279 1.86658 1.89416 Alpha virt. eigenvalues -- 1.96345 2.01981 2.05512 2.05738 2.06529 Alpha virt. eigenvalues -- 2.07144 2.13768 2.17918 2.25924 2.25932 Alpha virt. eigenvalues -- 2.30166 2.31311 2.35428 2.50868 2.51870 Alpha virt. eigenvalues -- 2.56678 2.58145 2.76011 2.81136 2.85020 Alpha virt. eigenvalues -- 2.89274 4.11763 4.27103 4.29076 4.38731 Alpha virt. eigenvalues -- 4.42739 4.53552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092719 0.566499 -0.042839 -0.021250 -0.023421 0.107808 2 C 0.566499 4.724570 0.566411 -0.023424 -0.041706 -0.023421 3 C -0.042839 0.566411 5.092729 0.107960 -0.023424 -0.021250 4 C -0.021250 -0.023424 0.107960 5.092729 0.566411 -0.042839 5 C -0.023421 -0.041706 -0.023424 0.566411 4.724570 0.566499 6 C 0.107808 -0.023421 -0.021250 -0.042839 0.566499 5.092719 7 H 0.370472 -0.035405 -0.008928 0.001186 -0.001342 -0.013152 8 H 0.364825 -0.025888 0.005214 0.000208 0.000376 -0.007236 9 H -0.054225 0.377137 -0.054232 0.000339 -0.001135 0.000338 10 H -0.008928 -0.035404 0.370468 -0.013173 -0.001342 0.001186 11 H 0.005215 -0.025887 0.364831 -0.007243 0.000376 0.000208 12 H 0.000208 0.000376 -0.007243 0.364831 -0.025887 0.005215 13 H 0.001186 -0.001342 -0.013173 0.370468 -0.035404 -0.008928 14 H 0.000338 -0.001135 0.000339 -0.054232 0.377137 -0.054225 15 H -0.007236 0.000376 0.000208 0.005214 -0.025888 0.364825 16 H -0.013152 -0.001342 0.001186 -0.008928 -0.035405 0.370472 7 8 9 10 11 12 1 C 0.370472 0.364825 -0.054225 -0.008928 0.005215 0.000208 2 C -0.035405 -0.025888 0.377137 -0.035404 -0.025887 0.000376 3 C -0.008928 0.005214 -0.054232 0.370468 0.364831 -0.007243 4 C 0.001186 0.000208 0.000339 -0.013173 -0.007243 0.364831 5 C -0.001342 0.000376 -0.001135 -0.001342 0.000376 -0.025887 6 C -0.013152 -0.007236 0.000338 0.001186 0.000208 0.005215 7 H 0.575633 -0.041522 0.005749 0.004999 -0.000054 -0.000008 8 H -0.041522 0.567583 -0.007035 -0.000054 -0.000209 -0.000002 9 H 0.005749 -0.007035 0.617623 0.005750 -0.007037 0.000054 10 H 0.004999 -0.000054 0.005750 0.575646 -0.041519 0.000867 11 H -0.000054 -0.000209 -0.007037 -0.041519 0.567575 -0.001483 12 H -0.000008 -0.000002 0.000054 0.000867 -0.001483 0.567575 13 H -0.000175 -0.000008 -0.000052 -0.003881 0.000867 -0.041519 14 H -0.000052 0.000055 -0.000316 -0.000052 0.000054 -0.007037 15 H 0.000866 -0.001480 0.000055 -0.000008 -0.000002 -0.000209 16 H -0.003876 0.000866 -0.000052 -0.000175 -0.000008 -0.000054 13 14 15 16 1 C 0.001186 0.000338 -0.007236 -0.013152 2 C -0.001342 -0.001135 0.000376 -0.001342 3 C -0.013173 0.000339 0.000208 0.001186 4 C 0.370468 -0.054232 0.005214 -0.008928 5 C -0.035404 0.377137 -0.025888 -0.035405 6 C -0.008928 -0.054225 0.364825 0.370472 7 H -0.000175 -0.000052 0.000866 -0.003876 8 H -0.000008 0.000055 -0.001480 0.000866 9 H -0.000052 -0.000316 0.000055 -0.000052 10 H -0.003881 -0.000052 -0.000008 -0.000175 11 H 0.000867 0.000054 -0.000002 -0.000008 12 H -0.041519 -0.007037 -0.000209 -0.000054 13 H 0.575646 0.005750 -0.000054 0.004999 14 H 0.005750 0.617623 -0.007035 0.005749 15 H -0.000054 -0.007035 0.567583 -0.041522 16 H 0.004999 0.005749 -0.041522 0.575633 Mulliken charges: 1 1 C -0.338219 2 C -0.020414 3 C -0.338256 4 C -0.338256 5 C -0.020414 6 C -0.338219 7 H 0.145609 8 H 0.144307 9 H 0.117037 10 H 0.145620 11 H 0.144315 12 H 0.144315 13 H 0.145620 14 H 0.117037 15 H 0.144307 16 H 0.145609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048303 2 C 0.096623 3 C -0.048320 4 C -0.048320 5 C 0.096623 6 C -0.048303 Electronic spatial extent (au): = 605.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0558 Y= -0.0266 Z= 0.0000 Tot= 0.0619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6039 YY= -35.5776 ZZ= -42.4925 XY= 0.0162 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2874 YY= 2.3138 ZZ= -4.6012 XY= 0.0162 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0974 YYY= 1.5356 ZZZ= 0.0000 XYY= -0.3966 XXY= -1.3908 XXZ= 0.0000 XZZ= -2.2625 YZZ= 1.0928 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3848 YYYY= -277.9004 ZZZZ= -435.7825 XXXY= -44.8264 XXXZ= 0.0000 YYYX= -42.9628 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0922 XXZZ= -86.6099 YYZZ= -111.7820 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8405 N-N= 2.251825833516D+02 E-N=-9.925125911388D+02 KE= 2.321693338753D+02 Symmetry A' KE= 1.160484309497D+02 Symmetry A" KE= 1.161209029256D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP63|FOpt|RB3LYP|6-31G(d)|C6H10|AM1410|04- Dec-2013|0||# opt freq rb3lyp/6-31g(d) geom=connectivity||boat||0,1|C, -0.696367311,1.0173205976,1.1024297114|C,0.3699346,0.1816577638,1.4283 034658|C,0.3790188911,-1.1730311154,1.1022609625|C,0.3790188911,-1.173 0311154,-1.1022609625|C,0.3699346,0.1816577638,-1.4283034658|C,-0.6963 67311,1.0173205976,-1.1024297114|H,-1.7045327095,0.6113825592,1.113060 2972|H,-0.6370810494,2.079095046,1.3275493186|H,1.3351469818,0.6554673 783,1.6137895002|H,-0.5586899476,-1.7224658354,1.112939819|H,1.2553475 512,-1.7754563961,1.3274097895|H,1.2553475512,-1.7754563961,-1.3274097 895|H,-0.5586899476,-1.7224658354,-1.112939819|H,1.3351469818,0.655467 3783,-1.6137895002|H,-0.6370810494,2.079095046,-1.3275493186|H,-1.7045 327095,0.6113825592,-1.1130602972||Version=EM64W-G09RevD.01|State=1-A' |HF=-234.5430791|RMSD=7.332e-009|RMSF=2.241e-005|Dipole=-0.0217908,-0. 0108309,0.|Quadrupole=1.7010751,1.7198023,-3.4208773,-0.0123763,0.,0.| PG=CS [X(C6H10)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 3 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 13:27:27 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk" ---- boat ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.696367311,1.0173205976,1.1024297114 C,0,0.3699346,0.1816577638,1.4283034658 C,0,0.3790188911,-1.1730311154,1.1022609625 C,0,0.3790188911,-1.1730311154,-1.1022609625 C,0,0.3699346,0.1816577638,-1.4283034658 C,0,-0.696367311,1.0173205976,-1.1024297114 H,0,-1.7045327095,0.6113825592,1.1130602972 H,0,-0.6370810494,2.079095046,1.3275493186 H,0,1.3351469818,0.6554673783,1.6137895002 H,0,-0.5586899476,-1.7224658354,1.112939819 H,0,1.2553475512,-1.7754563961,1.3274097895 H,0,1.2553475512,-1.7754563961,-1.3274097895 H,0,-0.5586899476,-1.7224658354,-1.112939819 H,0,1.3351469818,0.6554673783,-1.6137895002 H,0,-0.6370810494,2.079095046,-1.3275493186 H,0,-1.7045327095,0.6113825592,-1.1130602972 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2049 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3934 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2045 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.087 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.087 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(7,16) 2.2261 calculate D2E/DX2 analytically ! ! R18 R(10,13) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5251 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.918 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.7124 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 90.5604 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.9526 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.4181 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2313 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.1475 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1414 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5321 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.9176 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.7095 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 90.563 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.9542 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.4155 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5321 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.9542 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 90.563 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.7095 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.9176 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.4155 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2313 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.1414 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.1475 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5251 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.9526 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 90.5604 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.7124 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.918 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.4181 calculate D2E/DX2 analytically ! ! A31 A(1,7,16) 89.4396 calculate D2E/DX2 analytically ! ! A32 A(3,10,13) 89.437 calculate D2E/DX2 analytically ! ! A33 A(4,13,10) 89.437 calculate D2E/DX2 analytically ! ! A34 A(6,16,7) 89.4396 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.1404 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 94.1948 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.1609 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -167.5039 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -176.6307 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -18.2954 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -124.89 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 119.9819 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -119.9819 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 115.1281 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.89 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -115.1281 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,16) -105.8192 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,16) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,1,7,16) 103.4089 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 64.1439 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -34.1644 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) 176.6397 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -94.1926 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,10) 167.4991 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,11) 18.3033 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 124.8905 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -119.9832 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) 119.9832 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,12) -115.1263 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,5) -124.8905 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,13) 115.1263 calculate D2E/DX2 analytically ! ! D34 D(2,3,10,13) 105.8287 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,3,10,13) -103.4115 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -64.1439 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,14) 94.1926 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,6) -176.6397 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,14) -18.3033 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 34.1644 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,14) -167.4991 calculate D2E/DX2 analytically ! ! D43 D(3,4,13,10) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,13,10) -105.8287 calculate D2E/DX2 analytically ! ! D45 D(12,4,13,10) 103.4115 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 64.1404 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,15) 176.6307 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,16) -34.1609 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) -94.1948 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,15) 18.2954 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,16) 167.5039 calculate D2E/DX2 analytically ! ! D52 D(1,6,16,7) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,16,7) 105.8192 calculate D2E/DX2 analytically ! ! D54 D(15,6,16,7) -103.4089 calculate D2E/DX2 analytically ! ! D55 D(1,7,16,6) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,10,13,4) 0.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696367 1.017321 1.102430 2 6 0 0.369935 0.181658 1.428303 3 6 0 0.379019 -1.173031 1.102261 4 6 0 0.379019 -1.173031 -1.102261 5 6 0 0.369935 0.181658 -1.428303 6 6 0 -0.696367 1.017321 -1.102430 7 1 0 -1.704533 0.611383 1.113060 8 1 0 -0.637081 2.079095 1.327549 9 1 0 1.335147 0.655467 1.613790 10 1 0 -0.558690 -1.722466 1.112940 11 1 0 1.255348 -1.775456 1.327410 12 1 0 1.255348 -1.775456 -1.327410 13 1 0 -0.558690 -1.722466 -1.112940 14 1 0 1.335147 0.655467 -1.613790 15 1 0 -0.637081 2.079095 -1.327549 16 1 0 -1.704533 0.611383 -1.113060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393386 0.000000 3 C 2.440102 1.393402 0.000000 4 C 3.288580 2.870369 2.204522 0.000000 5 C 2.870530 2.856607 2.870369 1.393402 0.000000 6 C 2.204859 2.870530 3.288580 2.440102 1.393386 7 H 1.086874 2.141835 2.743253 3.526041 3.308566 8 H 1.086995 2.150465 3.414607 4.184825 3.494148 9 H 2.125906 1.091117 2.125853 3.410941 3.226524 10 H 2.743264 2.141841 1.086872 2.467446 3.308466 11 H 3.414588 2.150449 1.086996 2.652201 3.494025 12 H 4.184843 3.494025 2.652201 1.086996 2.150449 13 H 3.526081 3.308466 2.467446 1.086872 2.141841 14 H 3.411134 3.226524 3.410941 2.125853 1.091117 15 H 2.652485 3.494148 4.184825 3.414607 2.150465 16 H 2.467707 3.308566 3.526041 2.743253 2.141835 6 7 8 9 10 6 C 0.000000 7 H 2.467707 0.000000 8 H 2.652485 1.827468 0.000000 9 H 3.411134 3.080962 2.449149 0.000000 10 H 3.526081 2.599962 3.808421 3.080915 0.000000 11 H 4.184843 3.808390 4.294049 2.449035 1.827440 12 H 3.414588 4.518162 5.048531 3.816597 3.041192 13 H 2.743264 3.422701 4.518185 4.083655 2.225880 14 H 2.125906 4.083786 3.816788 3.227579 4.083655 15 H 1.086995 3.041416 2.655099 3.816788 4.518185 16 H 1.086874 2.226121 3.041416 4.083786 3.422701 11 12 13 14 15 11 H 0.000000 12 H 2.654820 0.000000 13 H 3.041192 1.827440 0.000000 14 H 3.816597 2.449035 3.080915 0.000000 15 H 5.048531 4.294049 3.808421 2.449149 0.000000 16 H 4.518162 3.808390 2.599962 3.080962 1.827468 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370892 -1.175724 1.102430 2 6 0 -0.370892 0.179021 1.428303 3 6 0 0.689763 1.021800 1.102261 4 6 0 0.689763 1.021800 -1.102261 5 6 0 -0.370892 0.179021 -1.428303 6 6 0 -0.370892 -1.175724 -1.102430 7 1 0 0.570495 -1.718838 1.113060 8 1 0 -1.243171 -1.784007 1.327549 9 1 0 -1.339204 0.646462 1.613790 10 1 0 1.700634 0.622655 1.112940 11 1 0 0.623368 2.083148 1.327410 12 1 0 0.623368 2.083148 -1.327410 13 1 0 1.700634 0.622655 -1.112940 14 1 0 -1.339204 0.646462 -1.613790 15 1 0 -1.243171 -1.784007 -1.327549 16 1 0 0.570495 -1.718838 -1.113060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425630 3.5703265 2.2818129 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1825833516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\am1410\3rdyearphylab\MAMBOAT631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543079083 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.37D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.96D+01 1.05D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+00 1.93D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.72D-03 1.71D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.34D-05 5.67D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.41D-08 1.90D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.15D-11 6.32D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.44D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18445 -10.18445 -10.18443 -10.18443 -10.17262 Alpha occ. eigenvalues -- -10.17260 -0.79554 -0.75751 -0.68445 -0.63880 Alpha occ. eigenvalues -- -0.56265 -0.52542 -0.47618 -0.44907 -0.43517 Alpha occ. eigenvalues -- -0.39874 -0.37905 -0.36764 -0.35425 -0.34042 Alpha occ. eigenvalues -- -0.33396 -0.22891 -0.21260 Alpha virt. eigenvalues -- 0.00153 0.00878 0.09659 0.11578 0.12930 Alpha virt. eigenvalues -- 0.13504 0.14040 0.17725 0.18733 0.19104 Alpha virt. eigenvalues -- 0.19584 0.23228 0.23470 0.26861 0.32824 Alpha virt. eigenvalues -- 0.36270 0.40841 0.48517 0.49967 0.54643 Alpha virt. eigenvalues -- 0.55125 0.55861 0.58258 0.60948 0.62020 Alpha virt. eigenvalues -- 0.64524 0.64796 0.67160 0.70509 0.72833 Alpha virt. eigenvalues -- 0.78175 0.79563 0.83955 0.85395 0.87098 Alpha virt. eigenvalues -- 0.87693 0.88163 0.89947 0.91140 0.92624 Alpha virt. eigenvalues -- 0.94160 0.95472 0.98037 1.01331 1.09388 Alpha virt. eigenvalues -- 1.13675 1.21482 1.21893 1.27713 1.42541 Alpha virt. eigenvalues -- 1.52996 1.53187 1.53285 1.60785 1.64555 Alpha virt. eigenvalues -- 1.73586 1.78132 1.81279 1.86658 1.89416 Alpha virt. eigenvalues -- 1.96345 2.01981 2.05512 2.05738 2.06529 Alpha virt. eigenvalues -- 2.07144 2.13768 2.17918 2.25924 2.25932 Alpha virt. eigenvalues -- 2.30166 2.31311 2.35428 2.50868 2.51870 Alpha virt. eigenvalues -- 2.56678 2.58145 2.76011 2.81136 2.85020 Alpha virt. eigenvalues -- 2.89274 4.11763 4.27103 4.29076 4.38731 Alpha virt. eigenvalues -- 4.42739 4.53552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092717 0.566499 -0.042839 -0.021250 -0.023421 0.107808 2 C 0.566499 4.724569 0.566411 -0.023424 -0.041706 -0.023421 3 C -0.042839 0.566411 5.092731 0.107960 -0.023424 -0.021250 4 C -0.021250 -0.023424 0.107960 5.092731 0.566411 -0.042839 5 C -0.023421 -0.041706 -0.023424 0.566411 4.724569 0.566499 6 C 0.107808 -0.023421 -0.021250 -0.042839 0.566499 5.092717 7 H 0.370472 -0.035405 -0.008928 0.001186 -0.001342 -0.013152 8 H 0.364825 -0.025888 0.005214 0.000208 0.000376 -0.007236 9 H -0.054225 0.377137 -0.054232 0.000339 -0.001135 0.000338 10 H -0.008928 -0.035404 0.370468 -0.013173 -0.001342 0.001186 11 H 0.005215 -0.025887 0.364831 -0.007243 0.000376 0.000208 12 H 0.000208 0.000376 -0.007243 0.364831 -0.025887 0.005215 13 H 0.001186 -0.001342 -0.013173 0.370468 -0.035404 -0.008928 14 H 0.000338 -0.001135 0.000339 -0.054232 0.377137 -0.054225 15 H -0.007236 0.000376 0.000208 0.005214 -0.025888 0.364825 16 H -0.013152 -0.001342 0.001186 -0.008928 -0.035405 0.370472 7 8 9 10 11 12 1 C 0.370472 0.364825 -0.054225 -0.008928 0.005215 0.000208 2 C -0.035405 -0.025888 0.377137 -0.035404 -0.025887 0.000376 3 C -0.008928 0.005214 -0.054232 0.370468 0.364831 -0.007243 4 C 0.001186 0.000208 0.000339 -0.013173 -0.007243 0.364831 5 C -0.001342 0.000376 -0.001135 -0.001342 0.000376 -0.025887 6 C -0.013152 -0.007236 0.000338 0.001186 0.000208 0.005215 7 H 0.575633 -0.041522 0.005749 0.004999 -0.000054 -0.000008 8 H -0.041522 0.567583 -0.007035 -0.000054 -0.000209 -0.000002 9 H 0.005749 -0.007035 0.617623 0.005750 -0.007037 0.000054 10 H 0.004999 -0.000054 0.005750 0.575646 -0.041519 0.000867 11 H -0.000054 -0.000209 -0.007037 -0.041519 0.567575 -0.001483 12 H -0.000008 -0.000002 0.000054 0.000867 -0.001483 0.567575 13 H -0.000175 -0.000008 -0.000052 -0.003881 0.000867 -0.041519 14 H -0.000052 0.000055 -0.000316 -0.000052 0.000054 -0.007037 15 H 0.000866 -0.001480 0.000055 -0.000008 -0.000002 -0.000209 16 H -0.003876 0.000866 -0.000052 -0.000175 -0.000008 -0.000054 13 14 15 16 1 C 0.001186 0.000338 -0.007236 -0.013152 2 C -0.001342 -0.001135 0.000376 -0.001342 3 C -0.013173 0.000339 0.000208 0.001186 4 C 0.370468 -0.054232 0.005214 -0.008928 5 C -0.035404 0.377137 -0.025888 -0.035405 6 C -0.008928 -0.054225 0.364825 0.370472 7 H -0.000175 -0.000052 0.000866 -0.003876 8 H -0.000008 0.000055 -0.001480 0.000866 9 H -0.000052 -0.000316 0.000055 -0.000052 10 H -0.003881 -0.000052 -0.000008 -0.000175 11 H 0.000867 0.000054 -0.000002 -0.000008 12 H -0.041519 -0.007037 -0.000209 -0.000054 13 H 0.575646 0.005750 -0.000054 0.004999 14 H 0.005750 0.617623 -0.007035 0.005749 15 H -0.000054 -0.007035 0.567583 -0.041522 16 H 0.004999 0.005749 -0.041522 0.575633 Mulliken charges: 1 1 C -0.338217 2 C -0.020414 3 C -0.338257 4 C -0.338257 5 C -0.020414 6 C -0.338217 7 H 0.145608 8 H 0.144307 9 H 0.117037 10 H 0.145621 11 H 0.144315 12 H 0.144315 13 H 0.145621 14 H 0.117037 15 H 0.144307 16 H 0.145608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048302 2 C 0.096623 3 C -0.048321 4 C -0.048321 5 C 0.096623 6 C -0.048302 APT charges: 1 1 C 0.081781 2 C -0.122847 3 C 0.081848 4 C 0.081848 5 C -0.122847 6 C 0.081781 7 H -0.013898 8 H -0.008622 9 H 0.004328 10 H -0.013947 11 H -0.008642 12 H -0.008642 13 H -0.013947 14 H 0.004328 15 H -0.008622 16 H -0.013898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059261 2 C -0.118519 3 C 0.059258 4 C 0.059258 5 C -0.118519 6 C 0.059261 Electronic spatial extent (au): = 605.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0558 Y= -0.0266 Z= 0.0000 Tot= 0.0618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6039 YY= -35.5776 ZZ= -42.4925 XY= 0.0162 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2874 YY= 2.3138 ZZ= -4.6012 XY= 0.0162 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0974 YYY= 1.5356 ZZZ= 0.0000 XYY= -0.3966 XXY= -1.3908 XXZ= 0.0000 XZZ= -2.2625 YZZ= 1.0928 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3848 YYYY= -277.9004 ZZZZ= -435.7824 XXXY= -44.8264 XXXZ= 0.0000 YYYX= -42.9628 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0922 XXZZ= -86.6099 YYZZ= -111.7820 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8405 N-N= 2.251825833516D+02 E-N=-9.925125914181D+02 KE= 2.321693338552D+02 Symmetry A' KE= 1.160484308879D+02 Symmetry A" KE= 1.161209029674D+02 Exact polarizability: 60.100 10.048 76.074 0.000 0.000 72.747 Approx polarizability: 92.701 22.826 128.997 0.000 0.000 124.798 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 --- -533.8535 -16.2755 0.0007 0.0007 0.0008 1.3887 Low frequencies --- 13.5645 134.1424 258.9044 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6541923 1.0757406 4.6144312 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -533.8529 134.0934 258.9041 Red. masses -- 9.1827 2.2419 6.8257 Frc consts -- 1.5419 0.0238 0.2696 IR Inten -- 0.3252 0.0003 0.2980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.43 0.16 -0.03 -0.01 0.01 -0.02 0.35 2 6 -0.03 -0.05 0.00 -0.02 -0.04 0.00 -0.02 0.01 0.14 3 6 0.02 0.02 -0.43 -0.12 0.11 0.01 0.02 0.01 0.35 4 6 0.02 0.02 0.43 0.12 -0.11 0.01 0.02 0.01 -0.35 5 6 -0.03 -0.05 0.00 0.02 0.04 0.00 -0.02 0.01 -0.14 6 6 0.00 0.03 -0.43 -0.16 0.03 -0.01 0.01 -0.02 -0.35 7 1 0.00 0.04 -0.15 0.25 0.12 -0.12 0.02 0.01 0.14 8 1 -0.03 0.00 0.20 0.28 -0.18 0.05 0.00 -0.02 0.28 9 1 -0.01 -0.01 0.00 -0.08 -0.17 0.00 -0.01 0.01 0.19 10 1 0.03 0.02 0.15 -0.06 0.27 0.11 0.00 -0.02 0.14 11 1 0.01 -0.02 -0.20 -0.31 0.11 -0.05 0.02 0.02 0.28 12 1 0.01 -0.02 0.20 0.31 -0.11 -0.05 0.02 0.02 -0.28 13 1 0.03 0.02 -0.15 0.06 -0.27 0.11 0.00 -0.02 -0.14 14 1 -0.01 -0.01 0.00 0.08 0.17 0.00 -0.01 0.01 -0.19 15 1 -0.03 0.00 -0.20 -0.28 0.18 0.05 0.00 -0.02 -0.28 16 1 0.00 0.04 0.15 -0.25 -0.12 -0.12 0.02 0.01 -0.14 4 5 6 A" A" A' Frequencies -- 339.1340 383.9577 400.2575 Red. masses -- 4.4908 2.0939 2.0893 Frc consts -- 0.3043 0.1819 0.1972 IR Inten -- 0.0000 5.6889 0.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 -0.21 0.08 -0.04 0.07 -0.06 -0.01 -0.04 2 6 0.06 0.12 0.00 0.00 0.00 -0.15 0.10 -0.05 0.17 3 6 0.11 0.12 0.20 0.08 -0.03 0.08 -0.03 0.05 -0.04 4 6 -0.11 -0.12 0.20 -0.08 0.03 0.08 -0.03 0.05 0.04 5 6 -0.06 -0.12 0.00 0.00 0.00 -0.15 0.10 -0.05 -0.17 6 6 -0.03 -0.17 -0.21 -0.08 0.04 0.07 -0.06 -0.01 0.04 7 1 0.03 0.17 -0.21 0.09 -0.02 0.26 -0.12 -0.12 -0.18 8 1 0.03 0.16 -0.24 0.05 -0.02 0.02 -0.08 0.06 0.08 9 1 0.07 0.15 0.00 -0.06 0.03 -0.54 0.15 -0.07 0.52 10 1 0.11 0.13 0.21 0.07 -0.05 0.26 0.02 0.17 -0.18 11 1 0.11 0.12 0.24 0.05 -0.02 0.02 -0.10 0.03 0.08 12 1 -0.11 -0.12 0.24 -0.05 0.02 0.02 -0.10 0.03 -0.08 13 1 -0.11 -0.13 0.21 -0.07 0.05 0.26 0.02 0.17 0.18 14 1 -0.07 -0.15 0.00 0.06 -0.03 -0.54 0.15 -0.07 -0.52 15 1 -0.03 -0.16 -0.24 -0.05 0.02 0.02 -0.08 0.06 -0.08 16 1 -0.03 -0.17 -0.21 -0.09 0.02 0.26 -0.12 -0.12 0.18 7 8 9 A" A' A' Frequencies -- 403.8937 436.6235 746.9747 Red. masses -- 1.7312 1.8280 1.4176 Frc consts -- 0.1664 0.2053 0.4660 IR Inten -- 2.6401 0.0458 0.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.01 -0.06 -0.07 0.03 0.03 0.02 0.00 2 6 -0.11 0.05 0.02 0.08 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.01 -0.10 -0.01 0.02 0.09 0.03 0.00 -0.03 0.00 4 6 0.01 0.10 -0.01 0.02 0.09 -0.03 0.00 -0.03 0.00 5 6 0.11 -0.05 0.02 0.08 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.07 -0.06 -0.01 -0.06 -0.07 -0.03 0.03 0.02 0.00 7 1 0.21 0.31 -0.06 -0.19 -0.29 0.10 -0.03 -0.08 0.23 8 1 0.23 -0.16 0.02 -0.22 0.15 -0.01 -0.11 0.08 -0.38 9 1 -0.10 0.05 0.07 0.06 -0.03 -0.26 -0.06 0.03 -0.23 10 1 -0.11 -0.36 -0.07 0.11 0.32 0.09 0.03 0.06 0.20 11 1 0.27 -0.09 0.02 -0.25 0.08 -0.01 -0.12 0.04 -0.37 12 1 -0.27 0.09 0.02 -0.25 0.08 0.01 -0.12 0.04 0.37 13 1 0.11 0.36 -0.07 0.11 0.32 -0.09 0.03 0.06 -0.20 14 1 0.10 -0.05 0.07 0.06 -0.03 0.26 -0.06 0.03 0.23 15 1 -0.23 0.16 0.02 -0.22 0.15 0.01 -0.11 0.08 0.38 16 1 -0.21 -0.31 -0.06 -0.19 -0.29 -0.10 -0.03 -0.08 -0.23 10 11 12 A" A' A' Frequencies -- 767.8624 783.5784 833.6952 Red. masses -- 1.4569 1.1069 1.0981 Frc consts -- 0.5061 0.4004 0.4497 IR Inten -- 40.4348 1.8865 23.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.04 -0.01 0.02 0.00 0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 -0.02 -0.04 0.00 3 6 0.00 -0.04 -0.03 -0.03 0.03 -0.02 0.03 0.02 0.00 4 6 0.00 0.04 -0.03 -0.03 0.03 0.02 0.03 0.02 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 -0.02 -0.04 0.00 6 6 -0.03 -0.02 -0.03 0.04 -0.01 -0.02 0.00 0.03 0.00 7 1 0.00 -0.03 0.14 -0.06 -0.18 0.29 0.01 0.06 -0.31 8 1 -0.06 0.02 -0.39 -0.14 0.14 -0.27 -0.04 -0.05 -0.38 9 1 -0.07 0.03 -0.35 -0.02 -0.05 0.01 -0.03 -0.06 0.00 10 1 0.03 0.01 0.14 -0.11 -0.16 -0.30 0.04 0.04 0.30 11 1 -0.05 0.03 -0.39 0.21 -0.02 0.30 -0.02 -0.06 0.37 12 1 0.05 -0.03 -0.39 0.21 -0.02 -0.30 -0.02 -0.06 -0.37 13 1 -0.03 -0.01 0.14 -0.11 -0.16 0.30 0.04 0.04 -0.30 14 1 0.07 -0.03 -0.35 -0.02 -0.05 -0.01 -0.03 -0.06 0.00 15 1 0.06 -0.02 -0.39 -0.14 0.14 0.27 -0.04 -0.05 0.38 16 1 0.00 0.03 0.14 -0.06 -0.18 -0.29 0.01 0.06 0.31 13 14 15 A" A" A' Frequencies -- 865.0125 962.6536 982.1079 Red. masses -- 1.1928 1.0613 1.2437 Frc consts -- 0.5258 0.5794 0.7068 IR Inten -- 0.0002 0.0003 2.4698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.03 0.00 0.01 -0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 3 6 0.04 -0.05 0.00 0.02 -0.03 -0.01 0.00 0.02 -0.04 4 6 -0.04 0.05 0.00 -0.02 0.03 -0.01 0.00 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 6 6 0.06 0.00 0.00 0.03 0.00 0.01 -0.02 -0.02 0.04 7 1 0.03 0.17 -0.29 0.11 0.25 0.22 0.02 0.03 0.27 8 1 0.12 -0.15 0.30 0.07 -0.22 -0.21 0.08 -0.03 0.34 9 1 0.05 0.10 0.00 0.10 0.20 0.00 -0.05 0.03 -0.29 10 1 0.11 0.13 0.29 0.13 0.25 -0.22 0.00 -0.02 0.27 11 1 -0.19 0.00 -0.30 -0.22 -0.08 0.21 0.06 -0.05 0.36 12 1 0.19 0.00 -0.30 0.22 0.08 0.21 0.06 -0.05 -0.36 13 1 -0.11 -0.13 0.29 -0.13 -0.25 -0.22 0.00 -0.02 -0.27 14 1 -0.05 -0.10 0.00 -0.10 -0.20 0.00 -0.05 0.03 0.29 15 1 -0.12 0.15 0.30 -0.07 0.22 -0.21 0.08 -0.03 -0.34 16 1 -0.03 -0.17 -0.29 -0.11 -0.25 0.22 0.02 0.03 -0.27 16 17 18 A' A" A" Frequencies -- 991.7949 1013.4931 1021.3915 Red. masses -- 1.0819 1.3834 1.2407 Frc consts -- 0.6270 0.8372 0.7626 IR Inten -- 0.0923 0.3006 0.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 -0.03 0.02 -0.05 -0.01 -0.01 0.00 3 6 0.02 -0.03 -0.01 0.03 0.03 0.06 0.00 -0.01 0.07 4 6 0.02 -0.03 0.01 -0.03 -0.03 0.06 0.00 0.01 0.07 5 6 0.00 0.00 0.00 0.03 -0.02 -0.05 0.01 0.01 0.00 6 6 -0.04 0.00 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 0.11 0.24 0.24 0.01 -0.01 -0.26 0.01 0.00 0.35 8 1 0.07 -0.22 -0.17 -0.04 -0.15 -0.39 0.05 0.04 0.31 9 1 0.12 0.25 0.01 0.01 0.00 0.20 0.00 -0.01 0.02 10 1 0.12 0.24 -0.24 0.01 0.00 -0.23 0.00 0.01 -0.37 11 1 -0.23 -0.08 0.15 0.09 0.12 -0.35 0.00 0.08 -0.35 12 1 -0.23 -0.08 -0.15 -0.09 -0.12 -0.35 0.00 -0.08 -0.35 13 1 0.12 0.24 0.24 -0.01 0.00 -0.23 0.00 -0.01 -0.37 14 1 0.12 0.25 -0.01 -0.01 0.00 0.20 0.00 0.01 0.02 15 1 0.07 -0.22 0.17 0.04 0.15 -0.39 -0.05 -0.04 0.31 16 1 0.11 0.24 -0.24 -0.01 0.01 -0.26 -0.01 0.00 0.35 19 20 21 A' A" A' Frequencies -- 1037.1803 1040.1378 1079.9653 Red. masses -- 1.4046 1.4164 1.3643 Frc consts -- 0.8903 0.9028 0.9375 IR Inten -- 0.1453 42.3712 0.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.01 -0.06 -0.06 -0.01 -0.02 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 0.06 -0.04 0.02 -0.03 3 6 -0.02 -0.08 -0.01 0.01 0.09 0.00 0.05 0.07 -0.01 4 6 -0.02 -0.08 0.01 -0.01 -0.09 0.00 0.05 0.07 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 0.06 -0.04 0.02 0.03 6 6 0.05 0.07 0.01 0.06 0.06 -0.01 -0.02 -0.08 0.01 7 1 -0.03 -0.07 0.24 0.02 0.07 -0.19 0.04 0.02 0.31 8 1 -0.08 0.31 0.12 0.10 -0.25 0.14 0.02 -0.20 -0.13 9 1 0.06 -0.03 0.33 -0.08 0.04 -0.44 0.02 -0.01 0.42 10 1 0.03 0.07 0.26 -0.04 -0.06 -0.21 0.01 -0.04 0.31 11 1 -0.28 -0.13 0.12 0.26 0.08 0.13 0.17 0.10 -0.13 12 1 -0.28 -0.13 -0.12 -0.26 -0.08 0.13 0.17 0.10 0.13 13 1 0.03 0.07 -0.26 0.04 0.06 -0.21 0.01 -0.04 -0.31 14 1 0.06 -0.03 -0.33 0.08 -0.04 -0.44 0.02 -0.01 -0.42 15 1 -0.08 0.31 -0.12 -0.10 0.25 0.14 0.02 -0.20 0.13 16 1 -0.03 -0.07 -0.24 -0.02 -0.07 -0.19 0.04 0.02 -0.31 22 23 24 A" A' A" Frequencies -- 1081.6977 1284.8602 1287.1925 Red. masses -- 1.3280 1.3786 2.1721 Frc consts -- 0.9155 1.3409 2.1204 IR Inten -- 7.3384 0.8819 0.2184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.04 0.03 -0.06 0.01 -0.07 0.07 0.03 2 6 0.01 0.00 0.00 0.04 0.08 0.00 0.16 -0.08 -0.05 3 6 -0.03 -0.07 0.04 -0.07 -0.02 -0.01 -0.10 0.01 0.03 4 6 0.03 0.07 0.04 -0.07 -0.02 0.01 0.10 -0.01 0.03 5 6 -0.01 0.00 0.00 0.04 0.08 0.00 -0.16 0.08 -0.05 6 6 -0.03 -0.07 0.04 0.03 -0.06 -0.01 0.07 -0.07 0.03 7 1 -0.06 -0.07 -0.37 -0.05 -0.20 -0.18 0.13 0.41 0.04 8 1 -0.07 0.23 0.06 0.02 -0.08 -0.06 -0.03 -0.02 -0.12 9 1 -0.03 0.01 -0.28 0.24 0.50 0.00 0.16 -0.08 -0.06 10 1 0.02 0.09 -0.37 -0.13 -0.17 0.18 -0.24 -0.36 0.05 11 1 -0.22 -0.09 0.06 -0.08 -0.04 0.06 0.00 0.03 -0.12 12 1 0.22 0.09 0.06 -0.08 -0.04 -0.06 0.00 -0.03 -0.12 13 1 -0.02 -0.09 -0.37 -0.13 -0.17 -0.18 0.24 0.36 0.05 14 1 0.03 -0.01 -0.28 0.24 0.50 0.00 -0.16 0.08 -0.06 15 1 0.07 -0.23 0.06 0.02 -0.08 0.06 0.03 0.02 -0.12 16 1 0.06 0.07 -0.37 -0.05 -0.20 0.18 -0.13 -0.41 0.04 25 26 27 A' A" A' Frequencies -- 1294.1868 1304.5400 1447.5385 Red. masses -- 2.0121 1.2600 1.3222 Frc consts -- 1.9856 1.2634 1.6323 IR Inten -- 0.5578 0.0008 3.9992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.02 0.03 -0.05 -0.02 -0.03 0.01 0.01 2 6 0.15 -0.07 -0.04 0.02 0.05 0.00 0.05 0.10 0.00 3 6 -0.09 0.02 0.02 -0.06 -0.01 0.02 0.02 -0.02 -0.01 4 6 -0.09 0.02 -0.02 0.06 0.01 0.02 0.02 -0.02 0.01 5 6 0.15 -0.07 0.04 -0.02 -0.05 0.00 0.05 0.10 0.00 6 6 -0.07 0.06 -0.02 -0.03 0.05 -0.02 -0.03 0.01 -0.01 7 1 0.13 0.40 0.16 -0.04 -0.19 -0.04 -0.11 -0.17 0.02 8 1 0.00 -0.05 -0.09 0.03 -0.05 0.01 0.16 -0.30 -0.06 9 1 0.15 -0.08 -0.04 0.28 0.57 0.00 -0.18 -0.37 0.00 10 1 -0.23 -0.35 0.16 -0.13 -0.15 0.04 -0.06 -0.19 -0.02 11 1 0.03 0.03 -0.09 -0.06 -0.01 -0.01 -0.33 -0.06 0.06 12 1 0.03 0.03 0.09 0.06 0.01 -0.01 -0.33 -0.06 -0.06 13 1 -0.23 -0.35 -0.16 0.13 0.15 0.04 -0.06 -0.19 0.02 14 1 0.15 -0.08 0.04 -0.28 -0.57 0.00 -0.18 -0.37 0.00 15 1 0.00 -0.05 0.09 -0.03 0.05 0.01 0.16 -0.30 0.06 16 1 0.13 0.40 -0.16 0.04 0.19 -0.04 -0.11 -0.17 -0.02 28 29 30 A" A" A' Frequencies -- 1459.9650 1543.5138 1557.0908 Red. masses -- 1.1899 1.3376 1.2920 Frc consts -- 1.4944 1.8776 1.8456 IR Inten -- 0.0000 0.3531 5.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.01 -0.08 -0.01 -0.01 0.08 0.01 2 6 -0.04 -0.08 0.00 -0.03 0.02 0.02 0.03 -0.02 -0.02 3 6 -0.03 0.00 -0.01 0.07 0.04 -0.01 -0.06 -0.04 0.01 4 6 0.03 0.00 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 -0.01 5 6 0.04 0.08 0.00 0.03 -0.02 0.02 0.03 -0.02 0.02 6 6 -0.02 0.02 0.01 -0.01 0.08 -0.01 -0.01 0.08 -0.01 7 1 0.15 0.24 -0.05 0.20 0.25 -0.05 -0.20 -0.26 0.07 8 1 -0.20 0.31 0.03 -0.23 0.28 0.03 0.23 -0.29 -0.02 9 1 0.11 0.22 0.00 -0.04 0.02 0.00 0.04 -0.01 0.00 10 1 0.09 0.26 0.05 -0.08 -0.31 -0.05 0.08 0.31 0.07 11 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.36 0.00 -0.02 12 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.36 0.00 0.02 13 1 -0.09 -0.26 0.05 0.08 0.31 -0.05 0.08 0.31 -0.07 14 1 -0.11 -0.22 0.00 0.04 -0.02 0.00 0.04 -0.01 0.00 15 1 0.20 -0.31 0.03 0.23 -0.28 0.03 0.23 -0.29 0.02 16 1 -0.15 -0.24 -0.05 -0.20 -0.25 -0.05 -0.20 -0.26 -0.07 31 32 33 A' A" A" Frequencies -- 1575.4838 1638.8931 3134.6524 Red. masses -- 1.8751 3.4470 1.0844 Frc consts -- 2.7422 5.4549 6.2780 IR Inten -- 0.1962 0.0000 8.5736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.01 0.02 0.14 0.02 0.01 0.01 0.00 2 6 0.06 0.13 0.00 -0.11 -0.23 0.00 -0.05 0.02 0.01 3 6 -0.07 -0.07 -0.01 0.10 0.11 -0.02 0.00 -0.01 0.00 4 6 -0.07 -0.07 0.01 -0.10 -0.11 -0.02 0.00 0.01 0.00 5 6 0.06 0.13 0.00 0.11 0.23 0.00 0.05 -0.02 0.01 6 6 -0.01 -0.09 -0.01 -0.02 -0.14 0.02 -0.01 -0.01 0.00 7 1 0.19 0.27 -0.09 -0.20 -0.22 0.02 0.02 -0.01 0.00 8 1 -0.20 0.16 -0.05 0.18 -0.08 0.01 -0.10 -0.06 0.02 9 1 -0.12 -0.24 0.00 0.15 0.32 0.00 0.61 -0.29 -0.12 10 1 0.09 0.33 0.09 -0.05 -0.30 -0.02 0.02 -0.01 0.00 11 1 0.26 -0.06 0.05 -0.18 0.10 -0.01 -0.01 0.11 0.02 12 1 0.26 -0.06 -0.05 0.18 -0.10 -0.01 0.01 -0.11 0.02 13 1 0.09 0.33 -0.09 0.05 0.30 -0.02 -0.02 0.01 0.00 14 1 -0.12 -0.24 0.00 -0.15 -0.32 0.00 -0.61 0.29 -0.12 15 1 -0.20 0.16 0.05 -0.18 0.08 0.01 0.10 0.06 0.02 16 1 0.19 0.27 0.09 0.20 0.22 0.02 -0.02 0.01 0.00 34 35 36 A' A" A" Frequencies -- 3138.0072 3147.7379 3151.8987 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2982 6.1781 6.2129 IR Inten -- 33.3523 0.0658 10.6697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.04 0.00 0.01 -0.03 0.00 2 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 0.00 4 6 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 5 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.01 0.00 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 7 1 0.01 0.00 0.00 0.36 -0.20 0.00 -0.31 0.18 0.01 8 1 -0.09 -0.06 0.02 -0.27 -0.18 0.06 0.22 0.15 -0.05 9 1 0.61 -0.29 -0.12 -0.01 0.01 0.00 0.11 -0.05 -0.02 10 1 0.01 -0.01 0.00 -0.33 0.14 0.00 -0.39 0.16 0.01 11 1 -0.01 0.10 0.02 0.03 -0.28 -0.06 0.03 -0.32 -0.06 12 1 -0.01 0.10 -0.02 -0.03 0.28 -0.06 -0.03 0.32 -0.06 13 1 0.01 -0.01 0.00 0.33 -0.14 0.00 0.39 -0.16 0.01 14 1 0.61 -0.29 0.12 0.01 -0.01 0.00 -0.11 0.05 -0.02 15 1 -0.09 -0.06 -0.02 0.27 0.18 0.06 -0.22 -0.15 -0.05 16 1 0.01 0.00 0.00 -0.36 0.20 0.00 0.31 -0.18 0.01 37 38 39 A' A' A" Frequencies -- 3156.9944 3162.8017 3225.9273 Red. masses -- 1.0553 1.0597 1.1165 Frc consts -- 6.1967 6.2454 6.8456 IR Inten -- 31.6234 5.2088 0.0764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 0.00 -0.06 -0.01 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.01 -0.03 -0.02 0.00 0.02 -0.03 0.00 4 6 -0.03 -0.02 0.01 -0.03 -0.02 0.00 -0.02 0.03 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.00 0.06 0.01 0.01 7 1 -0.33 0.18 0.00 0.31 -0.17 -0.01 0.32 -0.19 0.00 8 1 0.28 0.19 -0.07 -0.27 -0.18 0.06 0.38 0.27 -0.09 9 1 0.00 0.00 0.00 -0.09 0.05 0.02 0.02 -0.01 0.00 10 1 0.33 -0.14 0.00 0.34 -0.14 -0.01 -0.21 0.08 0.00 11 1 -0.03 0.32 0.06 -0.03 0.34 0.07 -0.02 0.27 0.06 12 1 -0.03 0.32 -0.06 -0.03 0.34 -0.07 0.02 -0.27 0.06 13 1 0.33 -0.14 0.00 0.34 -0.14 0.01 0.21 -0.08 0.00 14 1 0.00 0.00 0.00 -0.09 0.05 -0.02 -0.02 0.01 0.00 15 1 0.28 0.19 0.07 -0.27 -0.18 -0.06 -0.38 -0.27 -0.09 16 1 -0.33 0.18 0.00 0.31 -0.17 0.01 -0.32 0.19 0.00 40 41 42 A" A' A' Frequencies -- 3227.2369 3237.2679 3241.1541 Red. masses -- 1.1157 1.1149 1.1143 Frc consts -- 6.8462 6.8839 6.8970 IR Inten -- 1.1088 14.7334 48.4231 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 -0.05 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 4 6 -0.03 0.05 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.03 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.01 7 1 -0.19 0.11 0.00 -0.31 0.18 0.00 -0.28 0.17 0.00 8 1 -0.22 -0.15 0.05 -0.31 -0.22 0.08 -0.27 -0.19 0.07 9 1 -0.09 0.04 0.02 0.00 0.00 0.00 -0.09 0.04 0.02 10 1 -0.35 0.13 0.00 0.30 -0.12 0.00 -0.34 0.13 0.00 11 1 -0.03 0.46 0.09 0.02 -0.34 -0.07 -0.02 0.36 0.07 12 1 0.03 -0.46 0.09 0.02 -0.34 0.07 -0.02 0.36 -0.07 13 1 0.35 -0.13 0.00 0.30 -0.12 0.00 -0.34 0.13 0.00 14 1 0.09 -0.04 0.02 0.00 0.00 0.00 -0.09 0.04 -0.02 15 1 0.22 0.15 0.05 -0.31 -0.22 -0.08 -0.27 -0.19 -0.07 16 1 0.19 -0.11 0.00 -0.31 0.18 0.00 -0.28 0.17 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 406.23874 505.48352 790.92426 X 0.00000 0.43467 0.90059 Y 0.00000 0.90059 -0.43467 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21321 0.17135 0.10951 Rotational constants (GHZ): 4.44256 3.57033 2.28181 1 imaginary frequencies ignored. Zero-point vibrational energy 369534.5 (Joules/Mol) 88.32088 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.93 372.50 487.94 552.43 575.88 (Kelvin) 581.11 628.20 1074.73 1104.78 1127.39 1199.50 1244.56 1385.04 1413.03 1426.97 1458.19 1469.55 1492.27 1496.52 1553.83 1556.32 1848.62 1851.98 1862.04 1876.94 2082.68 2100.56 2220.77 2240.30 2266.77 2358.00 4510.06 4514.89 4528.89 4534.87 4542.21 4550.56 4641.38 4643.27 4657.70 4663.29 Zero-point correction= 0.140748 (Hartree/Particle) Thermal correction to Energy= 0.147091 Thermal correction to Enthalpy= 0.148035 Thermal correction to Gibbs Free Energy= 0.111325 Sum of electronic and zero-point Energies= -234.402331 Sum of electronic and thermal Energies= -234.395988 Sum of electronic and thermal Enthalpies= -234.395044 Sum of electronic and thermal Free Energies= -234.431754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.301 24.524 77.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.588 Vibrational 90.524 18.562 11.547 Vibration 1 0.613 1.919 2.886 Vibration 2 0.668 1.748 1.669 Vibration 3 0.719 1.597 1.216 Vibration 4 0.753 1.504 1.024 Vibration 5 0.766 1.470 0.962 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.622629D-51 -51.205771 -117.905645 Total V=0 0.341825D+14 13.533804 31.162735 Vib (Bot) 0.147664D-63 -63.830726 -146.975679 Vib (Bot) 1 0.151874D+01 0.181483 0.417881 Vib (Bot) 2 0.750611D+00 -0.124585 -0.286868 Vib (Bot) 3 0.547826D+00 -0.261357 -0.601797 Vib (Bot) 4 0.469593D+00 -0.328279 -0.755890 Vib (Bot) 5 0.445220D+00 -0.351425 -0.809186 Vib (Bot) 6 0.440034D+00 -0.356514 -0.820903 Vib (Bot) 7 0.396989D+00 -0.401221 -0.923847 Vib (V=0) 0.810679D+01 0.908849 2.092701 Vib (V=0) 1 0.209893D+01 0.321998 0.741427 Vib (V=0) 2 0.140190D+01 0.146716 0.337826 Vib (V=0) 3 0.124170D+01 0.094015 0.216479 Vib (V=0) 4 0.118594D+01 0.074064 0.170538 Vib (V=0) 5 0.116949D+01 0.067998 0.156571 Vib (V=0) 6 0.116606D+01 0.066719 0.153627 Vib (V=0) 7 0.113844D+01 0.056309 0.129655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144264D+06 5.159158 11.879400 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031635 -0.000027880 -0.000045703 2 6 -0.000007298 -0.000015517 0.000010233 3 6 0.000009077 0.000019532 0.000063245 4 6 0.000009077 0.000019532 -0.000063245 5 6 -0.000007298 -0.000015517 -0.000010233 6 6 0.000031635 -0.000027880 0.000045703 7 1 -0.000003038 0.000009312 -0.000004362 8 1 -0.000016337 0.000000405 0.000004132 9 1 -0.000011075 0.000021616 -0.000008677 10 1 0.000000956 -0.000000138 -0.000046675 11 1 -0.000003921 -0.000007331 -0.000001213 12 1 -0.000003921 -0.000007331 0.000001213 13 1 0.000000956 -0.000000138 0.000046675 14 1 -0.000011075 0.000021616 0.000008677 15 1 -0.000016337 0.000000405 -0.000004132 16 1 -0.000003038 0.000009312 0.000004362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063245 RMS 0.000022401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028562 RMS 0.000008468 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03083 0.00178 0.00551 0.00685 0.00935 Eigenvalues --- 0.01013 0.01236 0.01506 0.02165 0.02428 Eigenvalues --- 0.02451 0.02540 0.02644 0.02653 0.02875 Eigenvalues --- 0.04080 0.04520 0.05135 0.05199 0.05271 Eigenvalues --- 0.05794 0.05840 0.06287 0.06321 0.09634 Eigenvalues --- 0.12025 0.12216 0.16275 0.30647 0.31629 Eigenvalues --- 0.34578 0.34920 0.35771 0.35981 0.35991 Eigenvalues --- 0.36076 0.36109 0.36367 0.37272 0.39895 Eigenvalues --- 0.42927 0.51378 Eigenvalue 1 is -3.08D-02 should be greater than 0.000000 Eigenvector: R2 R7 D53 D16 D34 1 -0.51804 0.51512 0.15752 -0.15752 -0.15661 D44 D51 D4 D23 D42 1 0.15661 -0.11624 0.11624 0.11566 -0.11566 Angle between quadratic step and forces= 46.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027581 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 -0.00002 0.00000 0.00011 0.00011 2.63323 R2 4.16658 -0.00002 0.00000 -0.00091 -0.00091 4.16567 R3 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05388 R4 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R5 2.63315 -0.00001 0.00000 -0.00017 -0.00017 2.63298 R6 2.06191 0.00000 0.00000 -0.00001 -0.00001 2.06190 R7 4.16594 0.00003 0.00000 0.00052 0.00052 4.16646 R8 2.05389 0.00000 0.00000 -0.00002 -0.00002 2.05387 R9 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05412 R10 2.63315 -0.00001 0.00000 -0.00017 -0.00017 2.63298 R11 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05412 R12 2.05389 0.00000 0.00000 -0.00002 -0.00002 2.05387 R13 2.63312 -0.00002 0.00000 0.00011 0.00011 2.63323 R14 2.06191 0.00000 0.00000 -0.00001 -0.00001 2.06190 R15 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R16 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05388 R17 4.20676 -0.00002 0.00000 -0.00132 -0.00132 4.20544 R18 4.20630 -0.00002 0.00000 -0.00258 -0.00258 4.20372 A1 1.80685 0.00001 0.00000 0.00025 0.00025 1.80710 A2 2.07551 0.00000 0.00000 0.00003 0.00003 2.07554 A3 2.08937 0.00000 0.00000 0.00003 0.00003 2.08940 A4 1.58058 0.00000 0.00000 -0.00010 -0.00010 1.58048 A5 1.77941 0.00000 0.00000 0.00002 0.00002 1.77943 A6 1.99697 -0.00001 0.00000 -0.00016 -0.00016 1.99681 A7 2.13334 -0.00001 0.00000 -0.00009 -0.00009 2.13325 A8 2.04461 -0.00002 0.00000 -0.00014 -0.00014 2.04446 A9 2.04450 0.00002 0.00000 0.00021 0.00021 2.04471 A10 1.80698 0.00000 0.00000 0.00000 0.00000 1.80697 A11 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 A12 2.08933 0.00001 0.00000 0.00024 0.00024 2.08957 A13 1.58062 -0.00001 0.00000 -0.00076 -0.00076 1.57987 A14 1.77944 0.00000 0.00000 0.00023 0.00023 1.77967 A15 1.99693 0.00000 0.00000 -0.00002 -0.00002 1.99691 A16 1.80698 0.00000 0.00000 0.00000 0.00000 1.80697 A17 1.77944 0.00000 0.00000 0.00023 0.00023 1.77967 A18 1.58062 -0.00001 0.00000 -0.00076 -0.00076 1.57987 A19 2.08933 0.00001 0.00000 0.00024 0.00024 2.08957 A20 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 A21 1.99693 0.00000 0.00000 -0.00002 -0.00002 1.99691 A22 2.13334 -0.00001 0.00000 -0.00009 -0.00009 2.13325 A23 2.04450 0.00002 0.00000 0.00021 0.00021 2.04471 A24 2.04461 -0.00002 0.00000 -0.00014 -0.00014 2.04446 A25 1.80685 0.00001 0.00000 0.00025 0.00025 1.80710 A26 1.77941 0.00000 0.00000 0.00002 0.00002 1.77943 A27 1.58058 0.00000 0.00000 -0.00010 -0.00010 1.58048 A28 2.08937 0.00000 0.00000 0.00003 0.00003 2.08940 A29 2.07551 0.00000 0.00000 0.00003 0.00003 2.07554 A30 1.99697 -0.00001 0.00000 -0.00016 -0.00016 1.99681 A31 1.56102 0.00000 0.00000 0.00010 0.00010 1.56111 A32 1.56097 0.00001 0.00000 0.00076 0.00076 1.56173 A33 1.56097 0.00001 0.00000 0.00076 0.00076 1.56173 A34 1.56102 0.00000 0.00000 0.00010 0.00010 1.56111 D1 -1.11946 0.00000 0.00000 0.00015 0.00015 -1.11931 D2 1.64401 0.00000 0.00000 0.00012 0.00012 1.64413 D3 0.59622 0.00001 0.00000 0.00019 0.00019 0.59641 D4 -2.92349 0.00001 0.00000 0.00017 0.00017 -2.92333 D5 -3.08279 -0.00001 0.00000 -0.00007 -0.00007 -3.08286 D6 -0.31932 0.00000 0.00000 -0.00010 -0.00010 -0.31941 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17974 0.00000 0.00000 -0.00015 -0.00015 -2.17989 D9 2.09408 0.00000 0.00000 0.00004 0.00004 2.09412 D10 -2.09408 0.00000 0.00000 -0.00004 -0.00004 -2.09412 D11 2.00936 -0.00001 0.00000 -0.00019 -0.00019 2.00918 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17974 0.00000 0.00000 0.00015 0.00015 2.17989 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00936 0.00001 0.00000 0.00019 0.00019 -2.00918 D16 -1.84689 -0.00001 0.00000 -0.00024 -0.00024 -1.84713 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80483 0.00000 0.00000 -0.00004 -0.00004 1.80478 D19 1.11952 -0.00001 0.00000 -0.00028 -0.00028 1.11925 D20 -0.59628 0.00001 0.00000 0.00062 0.00062 -0.59566 D21 3.08294 0.00000 0.00000 0.00013 0.00013 3.08307 D22 -1.64397 0.00000 0.00000 -0.00018 -0.00018 -1.64415 D23 2.92341 0.00002 0.00000 0.00072 0.00072 2.92413 D24 0.31945 0.00001 0.00000 0.00023 0.00023 0.31968 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.17975 0.00001 0.00000 0.00037 0.00037 2.18012 D27 -2.09410 0.00000 0.00000 0.00019 0.00019 -2.09391 D28 2.09410 0.00000 0.00000 -0.00019 -0.00019 2.09391 D29 -2.00933 0.00001 0.00000 0.00017 0.00017 -2.00916 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.17975 -0.00001 0.00000 -0.00037 -0.00037 -2.18012 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00933 -0.00001 0.00000 -0.00017 -0.00017 2.00916 D34 1.84706 -0.00001 0.00000 -0.00044 -0.00044 1.84662 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80487 0.00000 0.00000 0.00010 0.00010 -1.80477 D37 -1.11952 0.00001 0.00000 0.00028 0.00028 -1.11925 D38 1.64397 0.00000 0.00000 0.00018 0.00018 1.64415 D39 -3.08294 0.00000 0.00000 -0.00013 -0.00013 -3.08307 D40 -0.31945 -0.00001 0.00000 -0.00023 -0.00023 -0.31968 D41 0.59628 -0.00001 0.00000 -0.00062 -0.00062 0.59566 D42 -2.92341 -0.00002 0.00000 -0.00072 -0.00072 -2.92413 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.84706 0.00001 0.00000 0.00044 0.00044 -1.84662 D45 1.80487 0.00000 0.00000 -0.00010 -0.00010 1.80477 D46 1.11946 0.00000 0.00000 -0.00015 -0.00015 1.11931 D47 3.08279 0.00001 0.00000 0.00007 0.00007 3.08286 D48 -0.59622 -0.00001 0.00000 -0.00019 -0.00019 -0.59641 D49 -1.64401 0.00000 0.00000 -0.00012 -0.00012 -1.64413 D50 0.31932 0.00000 0.00000 0.00010 0.00010 0.31941 D51 2.92349 -0.00001 0.00000 -0.00017 -0.00017 2.92333 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.84689 0.00001 0.00000 0.00024 0.00024 1.84713 D54 -1.80483 0.00000 0.00000 0.00004 0.00004 -1.80478 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001292 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.988945D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2049 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2045 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.087 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0869 -DE/DX = 0.0 ! ! R17 R(7,16) 2.2261 -DE/DX = 0.0 ! ! R18 R(10,13) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5251 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.918 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7124 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5604 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9526 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.4181 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2313 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1475 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1414 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5321 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9176 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7095 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.563 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9542 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.4155 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5321 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9542 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.563 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7095 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9176 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.4155 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2313 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1414 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1475 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5251 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.9526 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.5604 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7124 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.918 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.4181 -DE/DX = 0.0 ! ! A31 A(1,7,16) 89.4396 -DE/DX = 0.0 ! ! A32 A(3,10,13) 89.437 -DE/DX = 0.0 ! ! A33 A(4,13,10) 89.437 -DE/DX = 0.0 ! ! A34 A(6,16,7) 89.4396 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1404 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 94.1948 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.1609 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -167.5039 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.6307 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -18.2954 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.89 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 119.9819 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -119.9819 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.1281 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.89 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.1281 -DE/DX = 0.0 ! ! D16 D(2,1,7,16) -105.8192 -DE/DX = 0.0 ! ! D17 D(6,1,7,16) 0.0 -DE/DX = 0.0 ! ! D18 D(8,1,7,16) 103.4089 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 64.1439 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -34.1644 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 176.6397 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -94.1926 -DE/DX = 0.0 ! ! D23 D(9,2,3,10) 167.4991 -DE/DX = 0.0 ! ! D24 D(9,2,3,11) 18.3033 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 124.8905 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -119.9832 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) 119.9832 -DE/DX = 0.0 ! ! D29 D(10,3,4,12) -115.1263 -DE/DX = 0.0 ! ! D30 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) -124.8905 -DE/DX = 0.0 ! ! D32 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D33 D(11,3,4,13) 115.1263 -DE/DX = 0.0 ! ! D34 D(2,3,10,13) 105.8287 -DE/DX = 0.0 ! ! D35 D(4,3,10,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,3,10,13) -103.4115 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -64.1439 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) 94.1926 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) -176.6397 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) -18.3033 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 34.1644 -DE/DX = 0.0 ! ! D42 D(13,4,5,14) -167.4991 -DE/DX = 0.0 ! ! D43 D(3,4,13,10) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,13,10) -105.8287 -DE/DX = 0.0 ! ! D45 D(12,4,13,10) 103.4115 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 64.1404 -DE/DX = 0.0 ! ! D47 D(4,5,6,15) 176.6307 -DE/DX = 0.0 ! ! D48 D(4,5,6,16) -34.1609 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) -94.1948 -DE/DX = 0.0 ! ! D50 D(14,5,6,15) 18.2954 -DE/DX = 0.0 ! ! D51 D(14,5,6,16) 167.5039 -DE/DX = 0.0 ! ! D52 D(1,6,16,7) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,16,7) 105.8192 -DE/DX = 0.0 ! ! D54 D(15,6,16,7) -103.4089 -DE/DX = 0.0 ! ! D55 D(1,7,16,6) 0.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 13:30:08 2013.