Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2324. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ft311\3rdyearphyscomp\boat_b3lyp6-31G_optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- higher level theory chair optimisation -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07007 1.20659 -0.17812 C -1.39072 0.00002 0.41323 C -1.07044 -1.20657 -0.17827 C 1.07042 -1.20658 -0.17828 C 1.39072 0. 0.41323 C 1.07009 1.20658 -0.17811 H -1.27612 2.12368 0.34112 H -1.56725 -0.00012 1.475 H 1.56725 -0.00015 1.475 H 1.09621 1.28218 -1.24938 H 1.27613 2.12366 0.34114 H -1.09619 1.28218 -1.24939 H -1.27529 -2.12356 0.34177 H -1.09624 -1.28231 -1.24952 H 1.09622 -1.2823 -1.24953 H 1.27527 -2.12358 0.34174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0738 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1409 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4212 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6304 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.862 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0623 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3933 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6735 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7205 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.417 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4063 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4064 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6201 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.882 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 100.9966 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3759 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.7159 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4063 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.376 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 100.9965 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8819 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6202 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7159 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.7205 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4063 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.417 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4213 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3931 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0624 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8621 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6302 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6735 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.6774 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.7932 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9414 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4708 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.5332 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9962 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1468 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.371 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3725 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4814 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0008 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1452 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0008 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.483 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.6692 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 175.836 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.5185 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.8036 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.3632 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 167.0087 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0007 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1585 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3275 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3261 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.5147 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0007 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.16 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0008 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.5132 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.6698 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8029 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.518 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -167.0092 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -175.8365 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.3637 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.6767 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.5338 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9408 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.7939 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9956 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.4702 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070074 1.206593 -0.178125 2 6 0 -1.390721 0.000022 0.413233 3 6 0 -1.070440 -1.206570 -0.178270 4 6 0 1.070425 -1.206579 -0.178282 5 6 0 1.390722 0.000003 0.413232 6 6 0 1.070088 1.206584 -0.178113 7 1 0 -1.276115 2.123678 0.341117 8 1 0 -1.567246 -0.000119 1.475002 9 1 0 1.567246 -0.000150 1.475001 10 1 0 1.096211 1.282183 -1.249381 11 1 0 1.276134 2.123660 0.341144 12 1 0 -1.096187 1.282176 -1.249394 13 1 0 -1.275289 -2.123562 0.341765 14 1 0 -1.096239 -1.282305 -1.249517 15 1 0 1.096215 -1.282300 -1.249530 16 1 0 1.275270 -2.123580 0.341740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.413162 1.381419 0.000000 4 C 3.225698 2.804107 2.140865 0.000000 5 C 2.803761 2.781443 2.804105 1.381419 0.000000 6 C 2.140162 2.803759 3.225704 2.413162 1.381424 7 H 1.073829 2.127968 3.376775 4.106901 3.409870 8 H 2.106219 1.076343 2.106098 3.338592 3.142757 9 H 3.338339 3.142757 3.338584 2.106097 1.076343 10 H 2.417870 3.254697 3.469228 2.709585 2.120142 11 H 2.572031 3.409861 4.106900 3.376774 2.127967 12 H 1.074250 2.120141 2.709580 3.469206 3.254690 13 H 3.376734 2.127920 1.073907 2.571708 3.409142 14 H 2.709830 2.120335 1.074231 2.418205 3.254847 15 H 3.469194 3.254840 2.418207 1.074231 2.120334 16 H 4.106208 3.409151 2.571706 1.073907 2.127921 6 7 8 9 10 6 C 0.000000 7 H 2.572029 0.000000 8 H 3.338330 2.425070 0.000000 9 H 2.106219 3.725727 3.134492 0.000000 10 H 1.074250 2.977538 4.020020 3.047705 0.000000 11 H 1.073829 2.552249 3.725705 2.425067 1.808376 12 H 2.417872 1.808376 3.047705 4.020021 2.192399 13 H 4.106208 4.247240 2.424557 3.724662 4.444644 14 H 3.469215 3.763402 3.047762 4.020084 3.373935 15 H 2.709827 4.445087 4.020086 3.047762 2.564483 16 H 3.376735 4.954671 3.724684 2.424559 3.763369 11 12 13 14 15 11 H 0.000000 12 H 2.977551 0.000000 13 H 4.954660 3.763365 0.000000 14 H 4.445105 2.564481 1.808854 0.000000 15 H 3.763400 3.373895 2.977243 2.192455 0.000000 16 H 4.247240 4.444625 2.550560 2.977230 1.808854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070074 1.206593 0.178125 2 6 0 1.390721 0.000022 -0.413233 3 6 0 1.070440 -1.206570 0.178270 4 6 0 -1.070425 -1.206579 0.178282 5 6 0 -1.390722 0.000003 -0.413232 6 6 0 -1.070088 1.206584 0.178113 7 1 0 1.276115 2.123678 -0.341117 8 1 0 1.567246 -0.000119 -1.475002 9 1 0 -1.567246 -0.000150 -1.475001 10 1 0 -1.096211 1.282183 1.249381 11 1 0 -1.276134 2.123660 -0.341144 12 1 0 1.096187 1.282176 1.249394 13 1 0 1.275289 -2.123562 -0.341765 14 1 0 1.096240 -1.282305 1.249517 15 1 0 -1.096215 -1.282300 1.249530 16 1 0 -1.275270 -2.123580 -0.341740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344153 3.7568607 2.3788757 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 228.8063680063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 canonical form, NReq=19626819. 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) = -234.540488257 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.84D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.69D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-07 7.97D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.90D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.34D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.17907 -10.17907 -10.17907 -10.17906 -10.16595 Alpha occ. eigenvalues -- -10.16592 -0.80354 -0.75964 -0.69101 -0.63902 Alpha occ. eigenvalues -- -0.56781 -0.52634 -0.48257 -0.45116 -0.43959 Alpha occ. eigenvalues -- -0.39949 -0.38169 -0.37367 -0.35310 -0.34421 Alpha occ. eigenvalues -- -0.33456 -0.23457 -0.20708 Alpha virt. eigenvalues -- 0.00102 0.02206 0.09745 0.11811 0.13189 Alpha virt. eigenvalues -- 0.14512 0.14692 0.17894 0.18960 0.19804 Alpha virt. eigenvalues -- 0.20298 0.23952 0.24194 0.26935 0.33061 Alpha virt. eigenvalues -- 0.36952 0.41467 0.48188 0.50543 0.54240 Alpha virt. eigenvalues -- 0.55703 0.55982 0.57926 0.61211 0.62060 Alpha virt. eigenvalues -- 0.64040 0.64998 0.67834 0.72224 0.74142 Alpha virt. eigenvalues -- 0.78727 0.80568 0.84647 0.86300 0.88309 Alpha virt. eigenvalues -- 0.88542 0.89242 0.90481 0.91758 0.93634 Alpha virt. eigenvalues -- 0.95225 0.96988 0.99359 1.02544 1.13116 Alpha virt. eigenvalues -- 1.15343 1.22056 1.24520 1.29213 1.42496 Alpha virt. eigenvalues -- 1.52220 1.55575 1.56359 1.63343 1.66432 Alpha virt. eigenvalues -- 1.73458 1.77652 1.82313 1.86829 1.91802 Alpha virt. eigenvalues -- 1.97165 2.03303 2.05908 2.07574 2.10048 Alpha virt. eigenvalues -- 2.10165 2.17842 2.19729 2.27055 2.27238 Alpha virt. eigenvalues -- 2.32454 2.33669 2.38794 2.52158 2.53097 Alpha virt. eigenvalues -- 2.59488 2.61018 2.77402 2.82966 2.87295 Alpha virt. eigenvalues -- 2.92566 4.14200 4.27747 4.31828 4.40332 Alpha virt. eigenvalues -- 4.43191 4.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096254 0.575766 -0.042028 -0.025113 -0.028986 0.109186 2 C 0.575766 4.717827 0.575953 -0.028962 -0.049886 -0.028985 3 C -0.042028 0.575953 5.096339 0.108816 -0.028961 -0.025113 4 C -0.025113 -0.028962 0.108816 5.096338 0.575954 -0.042028 5 C -0.028986 -0.049886 -0.028961 0.575954 4.717827 0.575765 6 C 0.109186 -0.028985 -0.025113 -0.042028 0.575765 5.096255 7 H 0.366592 -0.025941 0.005724 0.000257 0.000408 -0.008888 8 H -0.056243 0.380602 -0.056229 0.000433 -0.001400 0.000431 9 H 0.000431 -0.001400 0.000433 -0.056229 0.380602 -0.056243 10 H -0.014697 -0.001671 0.001408 -0.009710 -0.035288 0.372666 11 H -0.008888 0.000408 0.000257 0.005724 -0.025941 0.366592 12 H 0.372666 -0.035289 -0.009710 0.001408 -0.001671 -0.014697 13 H 0.005722 -0.025949 0.366590 -0.008867 0.000407 0.000257 14 H -0.009708 -0.035276 0.372681 -0.014662 -0.001671 0.001404 15 H 0.001404 -0.001671 -0.014663 0.372681 -0.035276 -0.009708 16 H 0.000257 0.000407 -0.008867 0.366590 -0.025949 0.005722 7 8 9 10 11 12 1 C 0.366592 -0.056243 0.000431 -0.014697 -0.008888 0.372666 2 C -0.025941 0.380602 -0.001400 -0.001671 0.000408 -0.035289 3 C 0.005724 -0.056229 0.000433 0.001408 0.000257 -0.009710 4 C 0.000257 0.000433 -0.056229 -0.009710 0.005724 0.001408 5 C 0.000408 -0.001400 0.380602 -0.035288 -0.025941 -0.001671 6 C -0.008888 0.000431 -0.056243 0.372666 0.366592 -0.014697 7 H 0.567320 -0.007546 0.000077 0.001115 -0.002160 -0.042058 8 H -0.007546 0.619813 -0.000454 -0.000072 0.000077 0.006192 9 H 0.000077 -0.000454 0.619813 0.006192 -0.007546 -0.000072 10 H 0.001115 -0.000072 0.006192 0.574926 -0.042058 -0.005129 11 H -0.002160 0.000077 -0.007546 -0.042058 0.567321 0.001115 12 H -0.042058 0.006192 -0.000072 -0.005129 0.001115 0.574926 13 H -0.000240 -0.007553 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000055 0.006190 -0.000072 -0.000225 -0.000011 0.005312 15 H -0.000011 -0.000072 0.006190 0.005312 -0.000055 -0.000225 16 H -0.000002 0.000077 -0.007553 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009708 0.001404 0.000257 2 C -0.025949 -0.035276 -0.001671 0.000407 3 C 0.366590 0.372681 -0.014663 -0.008867 4 C -0.008867 -0.014662 0.372681 0.366590 5 C 0.000407 -0.001671 -0.035276 -0.025949 6 C 0.000257 0.001404 -0.009708 0.005722 7 H -0.000240 -0.000055 -0.000011 -0.000002 8 H -0.007553 0.006190 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006190 -0.007553 10 H -0.000011 -0.000225 0.005312 -0.000054 11 H -0.000002 -0.000011 -0.000055 -0.000240 12 H -0.000054 0.005312 -0.000225 -0.000011 13 H 0.567301 -0.042030 0.001112 -0.002164 14 H -0.042030 0.574814 -0.005123 0.001112 15 H 0.001112 -0.005123 0.574814 -0.042030 16 H -0.002164 0.001112 -0.042030 0.567301 Mulliken charges: 1 1 C -0.342615 2 C -0.015935 3 C -0.342628 4 C -0.342628 5 C -0.015935 6 C -0.342616 7 H 0.145405 8 H 0.115753 9 H 0.115753 10 H 0.147297 11 H 0.145405 12 H 0.147297 13 H 0.145403 14 H 0.147320 15 H 0.147320 16 H 0.145403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049913 2 C 0.099818 3 C -0.049905 4 C -0.049904 5 C 0.099818 6 C -0.049914 APT charges: 1 1 C -0.861717 2 C -0.424521 3 C -0.861107 4 C -0.861106 5 C -0.424521 6 C -0.861718 7 H 0.496112 8 H 0.399666 9 H 0.399665 10 H 0.377910 11 H 0.496110 12 H 0.377907 13 H 0.495762 14 H 0.377898 15 H 0.377896 16 H 0.495764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012302 2 C -0.024856 3 C 0.012554 4 C 0.012554 5 C -0.024856 6 C 0.012302 Electronic spatial extent (au): = 585.7307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6516 YY= -35.5337 ZZ= -35.4739 XY= 0.0000 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7651 YY= 2.3527 ZZ= 2.4125 XY= 0.0000 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0004 ZZZ= 1.1686 XYY= 0.0000 XXY= 0.0114 XXZ= -2.1620 XZZ= 0.0000 YZZ= -0.0044 YYZ= -1.5977 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.6181 YYYY= -312.0918 ZZZZ= -93.7433 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0103 ZZZX= 0.0000 ZZZY= -0.0011 XXYY= -115.9412 XXZZ= -75.5669 YYZZ= -68.7085 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288063680063D+02 E-N=-1.000031950270D+03 KE= 2.325253880559D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.861 0.000 133.392 0.000 -0.019 79.716 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 0.002506435 0.002119389 0.000982886 2 6 -0.009220688 -0.000107476 -0.002077703 3 6 0.002440718 -0.002038401 0.001134020 4 6 -0.002440681 -0.002038394 0.001133966 5 6 0.009220661 -0.000107482 -0.002077672 6 6 -0.002506441 0.002119413 0.000982942 7 1 -0.002888176 0.008319600 0.003842303 8 1 -0.001100203 0.000007228 0.010258916 9 1 0.001100200 0.000007120 0.010258904 10 1 0.000738077 0.001036455 -0.008953198 11 1 0.002888304 0.008319575 0.003842337 12 1 -0.000738053 0.001036433 -0.008953211 13 1 -0.002922945 -0.008279647 0.003757880 14 1 -0.000742414 -0.001057083 -0.008945088 15 1 0.000742379 -0.001057041 -0.008945112 16 1 0.002922828 -0.008279689 0.003757830 ------------------------------------------------------------------- Cartesian Forces: Max 0.010258916 RMS 0.004856026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012988346 RMS 0.004357532 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03690 0.00246 0.00744 0.00944 0.01304 Eigenvalues --- 0.01494 0.02541 0.02668 0.03226 0.03333 Eigenvalues --- 0.03972 0.04146 0.04421 0.05092 0.05421 Eigenvalues --- 0.05569 0.05579 0.05663 0.05890 0.06187 Eigenvalues --- 0.07148 0.07250 0.08412 0.11015 0.11047 Eigenvalues --- 0.12234 0.13672 0.18792 0.37756 0.38006 Eigenvalues --- 0.38207 0.38329 0.38587 0.38824 0.38874 Eigenvalues --- 0.38892 0.38898 0.39107 0.40960 0.46169 Eigenvalues --- 0.46464 0.54995 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D34 D41 1 0.56619 -0.56549 -0.12142 0.12142 0.12133 D6 D18 D33 D38 D5 1 -0.12133 -0.11924 0.11924 0.11919 -0.11919 RFO step: Lambda0=1.068254195D-07 Lambda=-4.85253727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02846358 RMS(Int)= 0.00011182 Iteration 2 RMS(Cart)= 0.00010490 RMS(Int)= 0.00003394 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.01299 0.00000 0.02239 0.02239 2.63290 R2 4.04432 0.00628 0.00000 0.08975 0.08975 4.13407 R3 2.02924 0.00952 0.00000 0.02386 0.02386 2.05311 R4 2.03004 0.00902 0.00000 0.02285 0.02285 2.05289 R5 2.61050 0.01287 0.00000 0.02239 0.02239 2.63290 R6 2.03399 0.01030 0.00000 0.02648 0.02648 2.06047 R7 4.04565 0.00638 0.00000 0.08852 0.08852 4.13417 R8 2.02939 0.00945 0.00000 0.02373 0.02373 2.05312 R9 2.03000 0.00901 0.00000 0.02288 0.02288 2.05288 R10 2.61050 0.01287 0.00000 0.02239 0.02239 2.63290 R11 2.03000 0.00901 0.00000 0.02288 0.02288 2.05288 R12 2.02939 0.00945 0.00000 0.02373 0.02373 2.05312 R13 2.61051 0.01299 0.00000 0.02239 0.02239 2.63290 R14 2.03399 0.01030 0.00000 0.02648 0.02648 2.06047 R15 2.03004 0.00902 0.00000 0.02285 0.02285 2.05289 R16 2.02924 0.00952 0.00000 0.02386 0.02386 2.05311 A1 1.80504 0.00056 0.00000 0.00426 0.00420 1.80924 A2 2.08794 -0.00012 0.00000 0.00012 0.00003 2.08797 A3 2.07453 -0.00010 0.00000 -0.00012 -0.00011 2.07442 A4 1.76387 0.00089 0.00000 0.01465 0.01464 1.77851 A5 1.59511 -0.00044 0.00000 -0.00953 -0.00950 1.58561 A6 2.00143 -0.00033 0.00000 -0.00531 -0.00527 1.99616 A7 2.12442 0.00030 0.00000 0.00663 0.00661 2.13103 A8 2.04931 -0.00030 0.00000 -0.00447 -0.00447 2.04485 A9 2.04913 -0.00029 0.00000 -0.00430 -0.00430 2.04482 A10 1.80478 0.00055 0.00000 0.00450 0.00445 1.80923 A11 2.08776 -0.00010 0.00000 0.00027 0.00016 2.08793 A12 2.07488 -0.00010 0.00000 -0.00041 -0.00041 2.07447 A13 1.76272 0.00092 0.00000 0.01561 0.01560 1.77832 A14 1.59481 -0.00044 0.00000 -0.00919 -0.00917 1.58564 A15 2.00217 -0.00035 0.00000 -0.00595 -0.00592 1.99625 A16 1.80478 0.00055 0.00000 0.00451 0.00445 1.80923 A17 1.59481 -0.00044 0.00000 -0.00919 -0.00917 1.58564 A18 1.76272 0.00092 0.00000 0.01561 0.01560 1.77832 A19 2.07488 -0.00010 0.00000 -0.00041 -0.00041 2.07447 A20 2.08777 -0.00010 0.00000 0.00027 0.00016 2.08793 A21 2.00217 -0.00035 0.00000 -0.00595 -0.00592 1.99625 A22 2.12442 0.00030 0.00000 0.00663 0.00661 2.13103 A23 2.04913 -0.00029 0.00000 -0.00430 -0.00430 2.04482 A24 2.04931 -0.00030 0.00000 -0.00447 -0.00447 2.04485 A25 1.80504 0.00056 0.00000 0.00426 0.00420 1.80924 A26 1.59511 -0.00044 0.00000 -0.00952 -0.00950 1.58561 A27 1.76387 0.00089 0.00000 0.01465 0.01464 1.77852 A28 2.07454 -0.00010 0.00000 -0.00012 -0.00011 2.07442 A29 2.08794 -0.00012 0.00000 0.00012 0.00003 2.08797 A30 2.00143 -0.00033 0.00000 -0.00531 -0.00527 1.99616 D1 -1.12883 0.00133 0.00000 0.01294 0.01295 -1.11588 D2 1.63700 0.00040 0.00000 0.00550 0.00550 1.64250 D3 -3.07076 -0.00011 0.00000 -0.00836 -0.00834 -3.07910 D4 -0.30492 -0.00105 0.00000 -0.01580 -0.01579 -0.32072 D5 0.60272 0.00111 0.00000 0.00413 0.00412 0.60684 D6 -2.91463 0.00017 0.00000 -0.00332 -0.00333 -2.91796 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.09696 -0.00014 0.00000 -0.00218 -0.00219 2.09476 D9 -2.17068 -0.00047 0.00000 -0.00803 -0.00811 -2.17879 D10 2.17071 0.00047 0.00000 0.00803 0.00810 2.17881 D11 -2.01553 0.00033 0.00000 0.00585 0.00591 -2.00962 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 -2.09693 0.00014 0.00000 0.00217 0.00219 -2.09474 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.01556 -0.00033 0.00000 -0.00586 -0.00592 2.00964 D16 1.12869 -0.00134 0.00000 -0.01282 -0.01283 1.11587 D17 3.06892 0.00015 0.00000 0.00990 0.00989 3.07881 D18 -0.60246 -0.00111 0.00000 -0.00444 -0.00444 -0.60690 D19 -1.63718 -0.00040 0.00000 -0.00534 -0.00534 -1.64252 D20 0.30305 0.00109 0.00000 0.01738 0.01737 0.32042 D21 2.91485 -0.00017 0.00000 0.00304 0.00305 2.91790 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.09716 0.00014 0.00000 0.00234 0.00236 -2.09481 D24 2.16992 0.00049 0.00000 0.00866 0.00874 2.17867 D25 -2.16990 -0.00049 0.00000 -0.00867 -0.00875 -2.17865 D26 2.01611 -0.00035 0.00000 -0.00633 -0.00639 2.00972 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 2.09719 -0.00014 0.00000 -0.00234 -0.00236 2.09482 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.01609 0.00035 0.00000 0.00632 0.00638 -2.00970 D31 -1.12870 0.00134 0.00000 0.01282 0.01283 -1.11587 D32 1.63717 0.00040 0.00000 0.00534 0.00535 1.64252 D33 0.60245 0.00111 0.00000 0.00444 0.00444 0.60689 D34 -2.91486 0.00017 0.00000 -0.00303 -0.00304 -2.91790 D35 -3.06893 -0.00015 0.00000 -0.00990 -0.00989 -3.07881 D36 -0.30305 -0.00109 0.00000 -0.01738 -0.01737 -0.32042 D37 1.12882 -0.00133 0.00000 -0.01294 -0.01295 1.11587 D38 -0.60273 -0.00111 0.00000 -0.00412 -0.00412 -0.60685 D39 3.07075 0.00011 0.00000 0.00836 0.00835 3.07909 D40 -1.63701 -0.00040 0.00000 -0.00550 -0.00550 -1.64251 D41 2.91462 -0.00017 0.00000 0.00332 0.00333 2.91795 D42 0.30491 0.00105 0.00000 0.01580 0.01580 0.32071 Item Value Threshold Converged? Maximum Force 0.012988 0.000450 NO RMS Force 0.004358 0.000300 NO Maximum Displacement 0.080171 0.001800 NO RMS Displacement 0.028474 0.001200 NO Predicted change in Energy=-2.494321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093821 1.219154 -0.176686 2 6 0 -1.422911 0.000011 0.412034 3 6 0 -1.093860 -1.219175 -0.176617 4 6 0 1.093846 -1.219184 -0.176625 5 6 0 1.422912 -0.000007 0.412034 6 6 0 1.093835 1.219144 -0.176677 7 1 0 -1.317875 2.145452 0.345004 8 1 0 -1.608016 0.000031 1.486562 9 1 0 1.608016 0.000004 1.486562 10 1 0 1.109931 1.299555 -1.259919 11 1 0 1.317896 2.145435 0.345023 12 1 0 -1.109910 1.299554 -1.259928 13 1 0 -1.317714 -2.145408 0.345285 14 1 0 -1.109988 -1.299705 -1.259844 15 1 0 1.109967 -1.299705 -1.259853 16 1 0 1.317693 -2.145424 0.345267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393270 0.000000 3 C 2.438329 1.393269 0.000000 4 C 3.275878 2.857801 2.187706 0.000000 5 C 2.857776 2.845823 2.857800 1.393269 0.000000 6 C 2.187656 2.857776 3.275883 2.438329 1.393270 7 H 1.086457 2.149056 3.412182 4.172442 3.481293 8 H 2.125335 1.090355 2.125319 3.398931 3.215763 9 H 3.398918 3.215763 3.398925 2.125319 1.090355 10 H 2.456905 3.301444 3.517703 2.741866 2.140618 11 H 2.635632 3.481287 4.172442 3.412181 2.149056 12 H 1.086341 2.140617 2.741863 3.517687 3.301439 13 H 3.412163 2.149033 1.086462 2.635508 3.481125 14 H 2.741924 2.140645 1.086337 2.456976 3.301511 15 H 3.517753 3.301506 2.456978 1.086337 2.140644 16 H 4.172316 3.481130 2.635506 1.086462 2.149034 6 7 8 9 10 6 C 0.000000 7 H 2.635630 0.000000 8 H 3.398912 2.447481 0.000000 9 H 2.125335 3.803543 3.216032 0.000000 10 H 1.086341 3.030769 4.076659 3.078973 0.000000 11 H 1.086457 2.635771 3.803529 2.447479 1.826089 12 H 2.456906 1.826089 3.078973 4.076660 2.219841 13 H 4.172316 4.290860 2.447386 3.803314 4.509757 14 H 3.517768 3.806293 3.078976 4.076707 3.418215 15 H 2.741922 4.509888 4.076707 3.078976 2.599260 16 H 3.412164 5.035657 3.803328 2.447387 3.806267 11 12 13 14 15 11 H 0.000000 12 H 3.030780 0.000000 13 H 5.035650 3.806265 0.000000 14 H 4.509902 2.599259 1.826144 0.000000 15 H 3.806291 3.418186 3.030729 2.219955 0.000000 16 H 4.290859 4.509743 2.635407 3.030719 1.826145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093822 1.219165 0.177097 2 6 0 1.422911 0.000021 -0.411622 3 6 0 1.093859 -1.219164 0.177029 4 6 0 -1.093847 -1.219171 0.177037 5 6 0 -1.422912 0.000007 -0.411622 6 6 0 -1.093834 1.219158 0.177089 7 1 0 1.317878 2.145462 -0.344593 8 1 0 1.608016 0.000041 -1.486150 9 1 0 -1.608016 0.000018 -1.486150 10 1 0 -1.109929 1.299568 1.260331 11 1 0 -1.317894 2.145449 -0.344611 12 1 0 1.109911 1.299564 1.260340 13 1 0 1.317711 -2.145397 -0.344873 14 1 0 1.109987 -1.299695 1.260256 15 1 0 -1.109969 -1.299692 1.260265 16 1 0 -1.317696 -2.145411 -0.344856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483860 3.6072138 2.2980898 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 225.6765022621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\boat_b3lyp6-31G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000000 0.000001 Ang= 0.00 deg. 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 canonical form, NReq=19626819. 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) = -234.543059520 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000320221 0.000026414 0.000216162 2 6 -0.000765528 -0.000006333 -0.000389791 3 6 -0.000319064 -0.000020786 0.000235849 4 6 0.000319082 -0.000020800 0.000235833 5 6 0.000765521 -0.000006279 -0.000389779 6 6 0.000320211 0.000026400 0.000216179 7 1 -0.000251856 0.000384565 0.000112719 8 1 0.000018750 0.000001201 0.000524580 9 1 -0.000018752 0.000001187 0.000524579 10 1 0.000019955 0.000056251 -0.000400162 11 1 0.000251879 0.000384595 0.000112658 12 1 -0.000019973 0.000056320 -0.000400157 13 1 -0.000260177 -0.000383202 0.000101478 14 1 -0.000018585 -0.000058149 -0.000400838 15 1 0.000018600 -0.000058205 -0.000400835 16 1 0.000260159 -0.000383179 0.000101526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765528 RMS 0.000295686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972589 RMS 0.000246130 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03689 0.00246 0.00744 0.00937 0.01304 Eigenvalues --- 0.01495 0.02541 0.02668 0.03229 0.03332 Eigenvalues --- 0.03972 0.04146 0.04421 0.05092 0.05421 Eigenvalues --- 0.05561 0.05569 0.05663 0.05886 0.06187 Eigenvalues --- 0.07058 0.07250 0.08244 0.11014 0.11046 Eigenvalues --- 0.12233 0.13670 0.18750 0.37756 0.37868 Eigenvalues --- 0.38207 0.38329 0.38587 0.38821 0.38824 Eigenvalues --- 0.38888 0.38898 0.38907 0.40960 0.46165 Eigenvalues --- 0.46462 0.54703 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D34 D41 1 0.56708 -0.56669 -0.12144 0.12144 0.12135 D6 D18 D33 D38 D5 1 -0.12134 -0.11931 0.11931 0.11925 -0.11925 RFO step: Lambda0=5.301076175D-10 Lambda=-5.63555598D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00524717 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00053 0.00000 0.00015 0.00015 2.63305 R2 4.13407 0.00096 0.00000 0.02896 0.02896 4.16303 R3 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R4 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63290 0.00052 0.00000 0.00015 0.00015 2.63304 R6 2.06047 0.00051 0.00000 0.00149 0.00149 2.06197 R7 4.13417 0.00097 0.00000 0.02889 0.02889 4.16305 R8 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R10 2.63290 0.00052 0.00000 0.00015 0.00015 2.63304 R11 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R12 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63290 0.00053 0.00000 0.00015 0.00015 2.63305 R14 2.06047 0.00051 0.00000 0.00149 0.00149 2.06197 R15 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R16 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 A1 1.80924 0.00008 0.00000 -0.00234 -0.00234 1.80691 A2 2.08797 -0.00003 0.00000 0.00139 0.00139 2.08936 A3 2.07442 -0.00001 0.00000 0.00121 0.00120 2.07562 A4 1.77851 0.00013 0.00000 0.00082 0.00082 1.77933 A5 1.58561 -0.00009 0.00000 -0.00488 -0.00488 1.58074 A6 1.99616 -0.00003 0.00000 0.00066 0.00065 1.99681 A7 2.13103 0.00000 0.00000 0.00259 0.00259 2.13362 A8 2.04485 -0.00002 0.00000 -0.00035 -0.00035 2.04449 A9 2.04482 -0.00002 0.00000 -0.00032 -0.00033 2.04449 A10 1.80923 0.00008 0.00000 -0.00233 -0.00232 1.80690 A11 2.08793 -0.00003 0.00000 0.00144 0.00144 2.08936 A12 2.07447 -0.00001 0.00000 0.00116 0.00115 2.07562 A13 1.77832 0.00014 0.00000 0.00098 0.00099 1.77931 A14 1.58564 -0.00009 0.00000 -0.00491 -0.00491 1.58073 A15 1.99625 -0.00003 0.00000 0.00057 0.00057 1.99682 A16 1.80923 0.00008 0.00000 -0.00233 -0.00232 1.80690 A17 1.58564 -0.00009 0.00000 -0.00491 -0.00491 1.58073 A18 1.77832 0.00014 0.00000 0.00099 0.00099 1.77930 A19 2.07447 -0.00001 0.00000 0.00117 0.00115 2.07562 A20 2.08793 -0.00003 0.00000 0.00144 0.00143 2.08936 A21 1.99625 -0.00003 0.00000 0.00057 0.00057 1.99682 A22 2.13103 0.00000 0.00000 0.00259 0.00259 2.13362 A23 2.04482 -0.00002 0.00000 -0.00032 -0.00033 2.04449 A24 2.04485 -0.00002 0.00000 -0.00035 -0.00035 2.04449 A25 1.80924 0.00008 0.00000 -0.00234 -0.00234 1.80691 A26 1.58561 -0.00009 0.00000 -0.00487 -0.00487 1.58074 A27 1.77852 0.00013 0.00000 0.00081 0.00082 1.77933 A28 2.07442 -0.00001 0.00000 0.00121 0.00120 2.07562 A29 2.08797 -0.00003 0.00000 0.00140 0.00139 2.08936 A30 1.99616 -0.00003 0.00000 0.00066 0.00065 1.99681 D1 -1.11588 0.00017 0.00000 -0.00347 -0.00347 -1.11935 D2 1.64250 0.00006 0.00000 0.00206 0.00206 1.64456 D3 -3.07910 -0.00004 0.00000 -0.00351 -0.00351 -3.08261 D4 -0.32072 -0.00015 0.00000 0.00202 0.00202 -0.31870 D5 0.60684 0.00011 0.00000 -0.01025 -0.01026 0.59658 D6 -2.91796 0.00000 0.00000 -0.00473 -0.00473 -2.92269 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.09476 -0.00003 0.00000 -0.00053 -0.00052 2.09424 D9 -2.17879 -0.00006 0.00000 -0.00093 -0.00092 -2.17971 D10 2.17881 0.00006 0.00000 0.00091 0.00091 2.17972 D11 -2.00962 0.00003 0.00000 0.00039 0.00040 -2.00923 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -2.09474 0.00003 0.00000 0.00051 0.00050 -2.09424 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 2.00964 -0.00003 0.00000 -0.00041 -0.00041 2.00923 D16 1.11587 -0.00017 0.00000 0.00348 0.00348 1.11935 D17 3.07881 0.00004 0.00000 0.00377 0.00377 3.08257 D18 -0.60690 -0.00010 0.00000 0.01031 0.01032 -0.59658 D19 -1.64252 -0.00006 0.00000 -0.00204 -0.00204 -1.64457 D20 0.32042 0.00016 0.00000 -0.00175 -0.00176 0.31866 D21 2.91790 0.00001 0.00000 0.00479 0.00479 2.92269 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -2.09481 0.00003 0.00000 0.00057 0.00056 -2.09425 D24 2.17867 0.00007 0.00000 0.00104 0.00104 2.17970 D25 -2.17865 -0.00007 0.00000 -0.00106 -0.00105 -2.17970 D26 2.00972 -0.00004 0.00000 -0.00048 -0.00049 2.00923 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 2.09482 -0.00003 0.00000 -0.00058 -0.00057 2.09425 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -2.00970 0.00004 0.00000 0.00047 0.00047 -2.00923 D31 -1.11587 0.00017 0.00000 -0.00348 -0.00348 -1.11935 D32 1.64252 0.00006 0.00000 0.00205 0.00205 1.64456 D33 0.60689 0.00010 0.00000 -0.01031 -0.01031 0.59658 D34 -2.91790 -0.00001 0.00000 -0.00478 -0.00479 -2.92269 D35 -3.07881 -0.00004 0.00000 -0.00376 -0.00376 -3.08258 D36 -0.32042 -0.00016 0.00000 0.00176 0.00176 -0.31866 D37 1.11587 -0.00017 0.00000 0.00348 0.00348 1.11935 D38 -0.60685 -0.00011 0.00000 0.01026 0.01026 -0.59658 D39 3.07909 0.00004 0.00000 0.00352 0.00352 3.08261 D40 -1.64251 -0.00006 0.00000 -0.00205 -0.00205 -1.64456 D41 2.91795 0.00000 0.00000 0.00473 0.00473 2.92269 D42 0.32071 0.00015 0.00000 -0.00201 -0.00201 0.31870 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.016647 0.001800 NO RMS Displacement 0.005249 0.001200 NO Predicted change in Energy=-2.824778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101482 1.220087 -0.176513 2 6 0 -1.427428 0.000011 0.412209 3 6 0 -1.101503 -1.220119 -0.176407 4 6 0 1.101490 -1.220131 -0.176408 5 6 0 1.427428 -0.000005 0.412209 6 6 0 1.101496 1.220075 -0.176512 7 1 0 -1.326520 2.147029 0.344788 8 1 0 -1.613443 0.000060 1.487382 9 1 0 1.613443 0.000041 1.487382 10 1 0 1.112300 1.300291 -1.260374 11 1 0 1.326544 2.147014 0.344791 12 1 0 -1.112284 1.300302 -1.260376 13 1 0 -1.326523 -2.147013 0.344989 14 1 0 -1.112304 -1.300435 -1.260261 15 1 0 1.112289 -1.300446 -1.260262 16 1 0 1.326500 -2.147028 0.344987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.440206 1.393346 0.000000 4 C 3.287514 2.868910 2.202993 0.000000 5 C 2.868904 2.854857 2.868910 1.393346 0.000000 6 C 2.202978 2.868903 3.287515 2.440206 1.393348 7 H 1.087023 2.150445 3.414669 4.183855 3.492640 8 H 2.125821 1.091146 2.125820 3.409974 3.225352 9 H 3.409968 3.225352 3.409973 2.125820 1.091146 10 H 2.466175 3.307338 3.525391 2.743653 2.141871 11 H 2.650710 3.492639 4.183855 3.414669 2.150445 12 H 1.086880 2.141871 2.743652 3.525389 3.307337 13 H 3.414670 2.150445 1.087023 2.650700 3.492622 14 H 2.743658 2.141873 1.086880 2.466185 3.307342 15 H 3.525391 3.307342 2.466185 1.086880 2.141873 16 H 4.183840 3.492623 2.650700 1.087023 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650709 0.000000 8 H 3.409967 2.448943 0.000000 9 H 2.125821 3.815555 3.226886 0.000000 10 H 1.086880 3.039960 4.082945 3.080902 0.000000 11 H 1.087023 2.653064 3.815554 2.448943 1.827401 12 H 2.466175 1.827401 3.080902 4.082945 2.224584 13 H 4.183841 4.294042 2.448939 3.815534 4.517627 14 H 3.525393 3.808816 3.080904 4.082949 3.422373 15 H 2.743657 4.517639 4.082949 3.080904 2.600737 16 H 3.414670 5.047518 3.815536 2.448940 3.808815 11 12 13 14 15 11 H 0.000000 12 H 3.039961 0.000000 13 H 5.047517 3.808815 0.000000 14 H 4.517640 2.600737 1.827406 0.000000 15 H 3.808816 3.422370 3.039953 2.224592 0.000000 16 H 4.294042 4.517625 2.653023 3.039951 1.827406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101488 1.220096 0.177046 2 6 0 1.427428 0.000019 -0.411676 3 6 0 1.101497 -1.220110 0.176939 4 6 0 -1.101496 -1.220111 0.176941 5 6 0 -1.427428 0.000017 -0.411676 6 6 0 -1.101490 1.220095 0.177045 7 1 0 1.326530 2.147037 -0.344255 8 1 0 1.613443 0.000067 -1.486849 9 1 0 -1.613443 0.000063 -1.486849 10 1 0 -1.112294 1.300311 1.260907 11 1 0 -1.326533 2.147035 -0.344258 12 1 0 1.112291 1.300311 1.260908 13 1 0 1.326513 -2.147004 -0.344456 14 1 0 1.112298 -1.300426 1.260794 15 1 0 -1.112295 -1.300426 1.260795 16 1 0 -1.326510 -2.147007 -0.344454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423730 3.5747270 2.2834508 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 225.2313605680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\boat_b3lyp6-31G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. DSYEVD-2 returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 2270253 trying DSYEV. SCF Done: E(RB3LYP) = -234.543091959 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000089026 -0.000007994 0.000011480 2 6 -0.000120853 -0.000000888 -0.000012878 3 6 -0.000089811 0.000008917 0.000013034 4 6 0.000089807 0.000008895 0.000013044 5 6 0.000120851 -0.000000857 -0.000012877 6 6 0.000089031 -0.000008017 0.000011470 7 1 -0.000027317 -0.000019824 -0.000012907 8 1 0.000006849 -0.000000057 -0.000010373 9 1 -0.000006849 -0.000000058 -0.000010374 10 1 0.000013123 -0.000002083 0.000012593 11 1 0.000027313 -0.000019822 -0.000012908 12 1 -0.000013126 -0.000002077 0.000012594 13 1 -0.000028510 0.000019922 -0.000013617 14 1 -0.000012957 0.000002013 0.000012667 15 1 0.000012961 0.000002007 0.000012668 16 1 0.000028514 0.000019923 -0.000013616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120853 RMS 0.000038041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188354 RMS 0.000032815 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03689 0.00246 0.00744 0.00876 0.01304 Eigenvalues --- 0.01498 0.02541 0.02668 0.03219 0.03332 Eigenvalues --- 0.03972 0.04146 0.04421 0.05092 0.05421 Eigenvalues --- 0.05502 0.05569 0.05663 0.05885 0.06187 Eigenvalues --- 0.06855 0.07250 0.08022 0.11014 0.11046 Eigenvalues --- 0.12233 0.13670 0.18666 0.37755 0.37874 Eigenvalues --- 0.38207 0.38329 0.38587 0.38824 0.38827 Eigenvalues --- 0.38888 0.38898 0.38909 0.40960 0.46163 Eigenvalues --- 0.46461 0.54705 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.56691 0.56683 -0.12168 0.12168 0.12150 D6 D18 D33 D38 D5 1 -0.12150 -0.11965 0.11965 0.11939 -0.11938 RFO step: Lambda0=3.762426135D-11 Lambda=-2.14172545D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122352 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R2 4.16303 0.00019 0.00000 0.00692 0.00692 4.16994 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16305 0.00019 0.00000 0.00689 0.00689 4.16994 R8 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80691 0.00002 0.00000 -0.00057 -0.00057 1.80634 A2 2.08936 -0.00001 0.00000 0.00023 0.00023 2.08959 A3 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A4 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A5 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57966 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00004 0.00000 0.00040 0.00040 2.13401 A8 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A9 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A10 1.80690 0.00002 0.00000 -0.00057 -0.00057 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A12 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A13 1.77931 0.00002 0.00000 0.00012 0.00012 1.77943 A14 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57966 A15 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A16 1.80690 0.00002 0.00000 -0.00057 -0.00057 1.80634 A17 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57966 A18 1.77930 0.00002 0.00000 0.00012 0.00012 1.77943 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A22 2.13362 -0.00004 0.00000 0.00040 0.00040 2.13401 A23 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80691 0.00002 0.00000 -0.00057 -0.00057 1.80634 A26 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57966 A27 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08936 -0.00001 0.00000 0.00023 0.00023 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 -1.11935 0.00003 0.00000 -0.00098 -0.00098 -1.12034 D2 1.64456 0.00001 0.00000 0.00077 0.00077 1.64533 D3 -3.08261 -0.00001 0.00000 -0.00081 -0.00081 -3.08342 D4 -0.31870 -0.00003 0.00000 0.00094 0.00094 -0.31776 D5 0.59658 0.00003 0.00000 -0.00251 -0.00251 0.59407 D6 -2.92269 0.00001 0.00000 -0.00076 -0.00076 -2.92345 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09424 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D9 -2.17971 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D10 2.17972 0.00000 0.00000 0.00005 0.00005 2.17976 D11 -2.00923 0.00000 0.00000 -0.00007 -0.00007 -2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09424 0.00001 0.00000 0.00011 0.00011 -2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D16 1.11935 -0.00003 0.00000 0.00099 0.00099 1.12034 D17 3.08257 0.00001 0.00000 0.00085 0.00085 3.08342 D18 -0.59658 -0.00003 0.00000 0.00251 0.00251 -0.59407 D19 -1.64457 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D20 0.31866 0.00003 0.00000 -0.00090 -0.00090 0.31776 D21 2.92269 -0.00001 0.00000 0.00076 0.00076 2.92345 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09425 0.00001 0.00000 0.00012 0.00012 -2.09413 D24 2.17970 0.00000 0.00000 0.00006 0.00006 2.17977 D25 -2.17970 0.00000 0.00000 -0.00006 -0.00006 -2.17977 D26 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09425 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D31 -1.11935 0.00003 0.00000 -0.00099 -0.00099 -1.12034 D32 1.64456 0.00001 0.00000 0.00076 0.00076 1.64533 D33 0.59658 0.00003 0.00000 -0.00251 -0.00251 0.59407 D34 -2.92269 0.00001 0.00000 -0.00076 -0.00076 -2.92345 D35 -3.08258 -0.00001 0.00000 -0.00085 -0.00085 -3.08342 D36 -0.31866 -0.00003 0.00000 0.00090 0.00090 -0.31776 D37 1.11935 -0.00003 0.00000 0.00098 0.00098 1.12034 D38 -0.59658 -0.00003 0.00000 0.00251 0.00251 -0.59407 D39 3.08261 0.00001 0.00000 0.00081 0.00081 3.08342 D40 -1.64456 -0.00001 0.00000 -0.00077 -0.00077 -1.64533 D41 2.92269 -0.00001 0.00000 0.00076 0.00076 2.92345 D42 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003682 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.070843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103312 1.220120 -0.176496 2 6 0 -1.428457 0.000011 0.412327 3 6 0 -1.103326 -1.220154 -0.176387 4 6 0 1.103313 -1.220166 -0.176386 5 6 0 1.428457 -0.000005 0.412327 6 6 0 1.103326 1.220108 -0.176497 7 1 0 -1.328446 2.147070 0.344679 8 1 0 -1.614941 0.000061 1.487410 9 1 0 1.614941 0.000043 1.487410 10 1 0 1.112964 1.300135 -1.260355 11 1 0 1.328469 2.147055 0.344679 12 1 0 -1.112950 1.300147 -1.260355 13 1 0 -1.328472 -2.147055 0.344871 14 1 0 -1.112964 -1.300278 -1.260238 15 1 0 1.112950 -1.300291 -1.260238 16 1 0 1.328448 -2.147069 0.344871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440274 1.393232 0.000000 4 C 3.290013 2.871458 2.206639 0.000000 5 C 2.871458 2.856913 2.871458 1.393232 0.000000 6 C 2.206638 2.871458 3.290013 2.440274 1.393233 7 H 1.086989 2.150451 3.414731 4.186076 3.494999 8 H 2.125769 1.091137 2.125769 3.412635 3.227704 9 H 3.412634 3.227704 3.412635 2.125769 1.091137 10 H 2.468407 3.308626 3.526866 2.743537 2.141906 11 H 2.654128 3.494999 4.186076 3.414731 2.150451 12 H 1.086852 2.141906 2.743538 3.526866 3.308626 13 H 3.414731 2.150451 1.086989 2.654130 3.495000 14 H 2.743537 2.141906 1.086852 2.468407 3.308626 15 H 3.526866 3.308626 2.468407 1.086852 2.141906 16 H 4.186077 3.495000 2.654130 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654128 0.000000 8 H 3.412634 2.448992 0.000000 9 H 2.125769 3.818257 3.229882 0.000000 10 H 1.086852 3.042025 4.084345 3.080979 0.000000 11 H 1.086989 2.656915 3.818257 2.448992 1.827525 12 H 2.468407 1.827525 3.080979 4.084345 2.225914 13 H 4.186077 4.294125 2.448993 3.818259 4.518902 14 H 3.526865 3.808727 3.080979 4.084344 3.422996 15 H 2.743537 4.518901 4.084344 3.080979 2.600426 16 H 3.414731 5.049625 3.818259 2.448993 3.808727 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.049625 3.808727 0.000000 14 H 4.518901 2.600426 1.827525 0.000000 15 H 3.808727 3.422997 3.042026 2.225913 0.000000 16 H 4.294125 4.518902 2.656919 3.042026 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103319 1.220129 0.177063 2 6 0 1.428457 0.000018 -0.411760 3 6 0 1.103319 -1.220145 0.176953 4 6 0 -1.103319 -1.220145 0.176953 5 6 0 -1.428457 0.000019 -0.411761 6 6 0 -1.103319 1.220129 0.177063 7 1 0 1.328458 2.147078 -0.344112 8 1 0 1.614941 0.000067 -1.486843 9 1 0 -1.614941 0.000067 -1.486843 10 1 0 -1.112957 1.300156 1.260922 11 1 0 -1.328457 2.147078 -0.344112 12 1 0 1.112957 1.300156 1.260922 13 1 0 1.328460 -2.147047 -0.344304 14 1 0 1.112957 -1.300269 1.260804 15 1 0 -1.112957 -1.300269 1.260804 16 1 0 -1.328460 -2.147047 -0.344305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421918 3.5671130 2.2803268 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 225.1458370045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\boat_b3lyp6-31G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004082 0.000001273 -0.000001941 2 6 -0.000007382 -0.000000068 0.000007139 3 6 -0.000004231 -0.000001185 -0.000002122 4 6 0.000004230 -0.000001187 -0.000002122 5 6 0.000007383 -0.000000067 0.000007139 6 6 0.000004084 0.000001271 -0.000001942 7 1 0.000000177 -0.000006044 -0.000002915 8 1 0.000001525 -0.000000001 -0.000008444 9 1 -0.000001525 -0.000000001 -0.000008444 10 1 0.000001520 -0.000000513 0.000005518 11 1 -0.000000178 -0.000006044 -0.000002914 12 1 -0.000001519 -0.000000513 0.000005518 13 1 0.000000238 0.000006030 -0.000002840 14 1 -0.000001513 0.000000509 0.000005606 15 1 0.000001512 0.000000509 0.000005606 16 1 -0.000000237 0.000006030 -0.000002841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008444 RMS 0.000003987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008580 RMS 0.000002938 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03689 0.00246 0.00744 0.00882 0.01304 Eigenvalues --- 0.01498 0.02541 0.02668 0.03219 0.03332 Eigenvalues --- 0.03972 0.04146 0.04421 0.05092 0.05421 Eigenvalues --- 0.05506 0.05569 0.05663 0.05885 0.06187 Eigenvalues --- 0.06880 0.07250 0.08040 0.11014 0.11046 Eigenvalues --- 0.12233 0.13670 0.18672 0.37755 0.37864 Eigenvalues --- 0.38207 0.38329 0.38587 0.38811 0.38824 Eigenvalues --- 0.38886 0.38898 0.38902 0.40960 0.46163 Eigenvalues --- 0.46461 0.54685 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.56693 0.56678 -0.12173 0.12173 0.12154 D6 D18 D33 D38 D5 1 -0.12153 -0.11974 0.11974 0.11940 -0.11940 RFO step: Lambda0=6.324454849D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16994 0.00001 0.00000 0.00028 0.00028 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13401 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13401 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D2 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D3 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D4 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D5 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D6 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D9 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D10 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D11 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D16 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D17 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D18 -0.59407 0.00000 0.00000 0.00009 0.00009 -0.59398 D19 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D20 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D21 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D24 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D25 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D26 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D31 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D32 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D33 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D34 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D35 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D36 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D37 1.12034 0.00000 0.00000 0.00004 0.00004 1.12038 D38 -0.59407 0.00000 0.00000 0.00009 0.00009 -0.59398 D39 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D40 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D41 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.527038D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7245 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.27 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.146 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.146 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7245 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5081 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7245 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.27 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.146 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.146 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1905 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6669 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.206 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0379 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5012 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9847 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.124 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1905 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.667 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.0379 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -94.2704 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.2062 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 167.5012 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -119.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.8914 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.8914 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.1905 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.0379 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -167.5012 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.667 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.2062 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1905 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.0379 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.6669 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -94.2704 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 167.5012 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103312 1.220120 -0.176496 2 6 0 -1.428457 0.000011 0.412327 3 6 0 -1.103326 -1.220154 -0.176387 4 6 0 1.103313 -1.220166 -0.176386 5 6 0 1.428457 -0.000005 0.412327 6 6 0 1.103326 1.220108 -0.176497 7 1 0 -1.328446 2.147070 0.344679 8 1 0 -1.614941 0.000061 1.487410 9 1 0 1.614941 0.000043 1.487410 10 1 0 1.112964 1.300135 -1.260355 11 1 0 1.328469 2.147055 0.344679 12 1 0 -1.112950 1.300147 -1.260355 13 1 0 -1.328472 -2.147055 0.344871 14 1 0 -1.112964 -1.300278 -1.260238 15 1 0 1.112950 -1.300291 -1.260238 16 1 0 1.328448 -2.147069 0.344871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440274 1.393232 0.000000 4 C 3.290013 2.871458 2.206639 0.000000 5 C 2.871458 2.856913 2.871458 1.393232 0.000000 6 C 2.206638 2.871458 3.290013 2.440274 1.393233 7 H 1.086989 2.150451 3.414731 4.186076 3.494999 8 H 2.125769 1.091137 2.125769 3.412635 3.227704 9 H 3.412634 3.227704 3.412635 2.125769 1.091137 10 H 2.468407 3.308626 3.526866 2.743537 2.141906 11 H 2.654128 3.494999 4.186076 3.414731 2.150451 12 H 1.086852 2.141906 2.743538 3.526866 3.308626 13 H 3.414731 2.150451 1.086989 2.654130 3.495000 14 H 2.743537 2.141906 1.086852 2.468407 3.308626 15 H 3.526866 3.308626 2.468407 1.086852 2.141906 16 H 4.186077 3.495000 2.654130 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654128 0.000000 8 H 3.412634 2.448992 0.000000 9 H 2.125769 3.818257 3.229882 0.000000 10 H 1.086852 3.042025 4.084345 3.080979 0.000000 11 H 1.086989 2.656915 3.818257 2.448992 1.827525 12 H 2.468407 1.827525 3.080979 4.084345 2.225914 13 H 4.186077 4.294125 2.448993 3.818259 4.518902 14 H 3.526865 3.808727 3.080979 4.084344 3.422996 15 H 2.743537 4.518901 4.084344 3.080979 2.600426 16 H 3.414731 5.049625 3.818259 2.448993 3.808727 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.049625 3.808727 0.000000 14 H 4.518901 2.600426 1.827525 0.000000 15 H 3.808727 3.422997 3.042026 2.225913 0.000000 16 H 4.294125 4.518902 2.656919 3.042026 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103319 1.220129 0.177063 2 6 0 1.428457 0.000018 -0.411760 3 6 0 1.103319 -1.220145 0.176953 4 6 0 -1.103319 -1.220145 0.176953 5 6 0 -1.428457 0.000019 -0.411761 6 6 0 -1.103319 1.220129 0.177063 7 1 0 1.328458 2.147078 -0.344112 8 1 0 1.614941 0.000067 -1.486843 9 1 0 -1.614941 0.000067 -1.486843 10 1 0 -1.112957 1.300156 1.260922 11 1 0 -1.328457 2.147078 -0.344112 12 1 0 1.112957 1.300156 1.260922 13 1 0 1.328460 -2.147047 -0.344304 14 1 0 1.112957 -1.300269 1.260804 15 1 0 -1.112957 -1.300269 1.260804 16 1 0 -1.328460 -2.147047 -0.344305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421918 3.5671130 2.2803268 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042817 -0.021190 -0.023315 0.107708 2 C 0.566544 4.723792 0.566545 -0.023314 -0.041569 -0.023315 3 C -0.042817 0.566545 5.092616 0.107708 -0.023314 -0.021190 4 C -0.021190 -0.023314 0.107708 5.092616 0.566545 -0.042817 5 C -0.023315 -0.041569 -0.023314 0.566545 4.723792 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042817 0.566544 5.092618 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575632 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338320 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338320 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096874 3 C -0.048437 4 C -0.048437 5 C 0.096874 6 C -0.048437 Electronic spatial extent (au): = 605.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3195 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0001 XXZ= -2.5297 XZZ= 0.0000 YZZ= -0.0002 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1355 YYYY= -319.1239 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0049 ZZZX= 0.0000 ZZZY= -0.0052 XXYY= -119.4766 XXZZ= -79.0154 YYZZ= -70.2661 XXYZ= -0.0018 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458370045D+02 E-N=-9.924390669079D+02 KE= 2.321693683238D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C6H10|FT311|24-Oct- 2013|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||hi gher level theory chair optimisation||0,1|C,-1.1033120867,1.2201198227 ,-0.1764964871|C,-1.4284566219,0.0000112119,0.4123270499|C,-1.10332603 16,-1.2201539223,-0.1763865282|C,1.1033125464,-1.2201661474,-0.1763863 774|C,1.4284565816,-0.0000045665,0.4123271399|C,1.1033255642,1.2201075 951,-0.1764965027|H,-1.3284456294,2.1470699668,0.3446786849|H,-1.61494 10355,0.0000607786,1.4874099673|H,1.6149409295,0.0000430121,1.48741006 85|H,1.112964048,1.300134819,-1.2603549157|H,1.3284693762,2.1470552969 ,0.3446785759|H,-1.1129496817,1.300147264,-1.2603548912|H,-1.328471612 2,-2.1470546753,0.3448710666|H,-1.1129637594,-1.3002783926,-1.26023786 11|H,1.1129495163,-1.3002908269,-1.2602377009|H,1.3284477964,-2.147069 3461,0.3448713312||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931| RMSD=7.760e-009|RMSF=3.987e-006|Dipole=0.,-0.0000027,-0.0241235|Quadru pole=-3.4171465,1.7245253,1.6926212,0.0000285,-0.0000002,0.|PG=C01 [X( C6H10)]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:38:26 2013.