Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6040. 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 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b \TShypothesis_trailtwo.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.48569 0. H -0.0003 1.55569 0. C 1.21523 -0.21226 0. H 2.14279 0.32117 0. H 1.21554 -1.28226 0. C -1.21484 -0.21295 0. H -1.22089 -1.28293 0. H -2.13951 0.32545 0. C 0.00589 -0.86995 2.20401 H -0.0102 -1.939 2.24623 C -1.19791 -0.15555 2.13751 H -2.13306 -0.67546 2.1288 H -1.18182 0.9135 2.09529 C 1.23068 -0.18901 2.21542 H 1.25312 0.87993 2.17341 H 2.14654 -0.73993 2.26631 Add virtual bond connecting atoms C11 and C6 Dist= 4.04D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2156 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.1383 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4014 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4014 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.2269 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 90.047 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 89.354 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 90.6011 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 120.2269 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 88.8399 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 91.5408 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 89.618 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 119.8865 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 119.8865 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.2269 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 92.3241 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 88.3898 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 89.284 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 120.2269 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 88.8923 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 88.3594 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 92.7585 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.2797 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -90.7203 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -88.8925 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 91.1075 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 58.9384 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -61.3452 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 178.8078 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 179.1669 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 58.8833 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -60.9638 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -60.9505 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 178.7659 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 58.9189 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -60.6475 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 179.1605 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 59.2352 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 59.5622 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -60.6298 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 179.4449 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 179.4495 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.2575 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -60.6678 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.49 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 90.51 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 92.5451 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -87.4549 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 0.485690 0.000000 2 1 0 -0.000304 1.555690 0.000000 3 6 0 1.215232 -0.212260 0.000000 4 1 0 2.142785 0.321168 0.000000 5 1 0 1.215536 -1.282260 0.000000 6 6 0 -1.214835 -0.212950 0.000000 7 1 0 -1.220888 -1.282933 0.000000 8 1 0 -2.139509 0.325454 0.000000 9 6 0 0.005888 -0.869952 2.204012 10 1 0 -0.010198 -1.938998 2.246226 11 6 0 -1.197907 -0.155546 2.137507 12 1 0 -2.133063 -0.675458 2.128797 13 1 0 -1.181821 0.913500 2.095294 14 6 0 1.230680 -0.189013 2.215420 15 1 0 1.253119 0.879927 2.173411 16 1 0 2.146539 -0.739931 2.266313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399838 2.655207 7 H 2.149092 3.089920 2.661019 3.726585 2.436424 8 H 2.145501 2.467728 3.397561 4.282296 3.720358 9 C 2.587561 3.277415 2.598604 3.292835 2.547728 10 H 3.305260 4.154332 3.086881 3.845675 2.641829 11 C 2.532805 2.988565 3.224189 3.994549 3.415132 12 H 3.229551 3.749461 3.994672 4.879336 4.014112 13 H 2.443354 2.489708 3.376900 3.974182 3.867678 14 C 2.622571 3.076913 2.215595 2.449552 2.470527 15 H 2.539576 2.598353 2.432698 2.414007 3.065971 16 H 3.353499 3.874918 2.506381 2.502423 2.509395 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 2.603745 2.556014 3.299908 0.000000 10 H 3.078299 2.634715 3.835001 1.070000 0.000000 11 C 2.138345 2.416706 2.384724 1.401400 2.145501 12 H 2.364071 2.394341 2.352370 2.149092 2.473232 13 H 2.379125 3.035803 2.377650 2.145501 3.087430 14 C 3.299879 3.480651 4.065825 1.401400 2.145501 15 H 3.465385 3.939846 4.067073 2.149092 3.089920 16 H 4.088120 4.095192 4.964013 2.145501 2.467728 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.430067 3.399838 2.655207 0.000000 15 H 2.661019 3.726585 2.436424 1.070000 0.000000 16 H 3.397561 4.282296 3.720358 1.070000 1.852234 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 0.523586 1.106587 -0.393068 2 1 0 0.634038 1.341207 -1.431169 3 6 0 -0.649674 1.467001 0.283308 4 1 0 -1.435411 1.976000 -0.234801 5 1 0 -0.760126 1.232381 1.321409 6 6 0 1.552681 0.439940 0.285510 7 1 0 1.447992 0.202637 1.323599 8 1 0 2.446173 0.167308 -0.236259 9 6 0 -0.524650 -1.126481 0.388008 10 1 0 -0.637451 -1.404939 1.414963 11 6 0 0.667196 -1.419969 -0.288223 12 1 0 1.464784 -1.921557 0.218890 13 1 0 0.779997 -1.141511 -1.315179 14 6 0 -1.569267 -0.469542 -0.276168 15 1 0 -1.462319 -0.188602 -1.303073 16 1 0 -2.476918 -0.248134 0.245415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4556165 4.1513270 2.5573996 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3754175959 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724701. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.566031079 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701052. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-02 9.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-05 1.33D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-07 9.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-09 5.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-11 6.44D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 299 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17370 -11.17062 -11.17012 -11.16662 -11.15487 Alpha occ. eigenvalues -- -11.15346 -1.10069 -1.02231 -0.95163 -0.86478 Alpha occ. eigenvalues -- -0.76208 -0.76073 -0.65741 -0.63498 -0.61600 Alpha occ. eigenvalues -- -0.57146 -0.54185 -0.51190 -0.51011 -0.50590 Alpha occ. eigenvalues -- -0.48481 -0.28442 -0.27970 Alpha virt. eigenvalues -- 0.14475 0.18854 0.26174 0.27640 0.27910 Alpha virt. eigenvalues -- 0.29671 0.33049 0.33402 0.36817 0.37652 Alpha virt. eigenvalues -- 0.38677 0.39494 0.42590 0.52160 0.55124 Alpha virt. eigenvalues -- 0.55847 0.60360 0.89968 0.90758 0.91705 Alpha virt. eigenvalues -- 0.94773 0.96304 1.00338 1.03939 1.04863 Alpha virt. eigenvalues -- 1.05540 1.08158 1.13189 1.14218 1.18980 Alpha virt. eigenvalues -- 1.22479 1.27884 1.30751 1.33320 1.35259 Alpha virt. eigenvalues -- 1.35798 1.37672 1.41765 1.42416 1.43178 Alpha virt. eigenvalues -- 1.49076 1.58609 1.60779 1.66457 1.73121 Alpha virt. eigenvalues -- 1.77759 1.84657 2.16841 2.17514 2.26319 Alpha virt. eigenvalues -- 2.81610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378723 0.405602 0.472967 -0.047793 -0.051603 0.443553 2 H 0.405602 0.443703 -0.033888 -0.001001 0.001636 -0.035783 3 C 0.472967 -0.033888 5.359727 0.392061 0.401821 -0.106138 4 H -0.047793 -0.001001 0.392061 0.455391 -0.018538 0.002758 5 H -0.051603 0.001636 0.401821 -0.018538 0.455674 0.001453 6 C 0.443553 -0.035783 -0.106138 0.002758 0.001453 5.386930 7 H -0.049252 0.001597 0.001596 0.000021 0.001464 0.399987 8 H -0.047964 -0.000939 0.002803 -0.000050 0.000021 0.390970 9 C -0.104085 0.000952 -0.061323 0.000585 -0.004333 -0.061862 10 H 0.000824 0.000004 0.000329 -0.000005 0.000458 0.000210 11 C -0.073957 -0.000007 -0.018279 0.000112 0.000589 0.052993 12 H 0.000929 -0.000002 0.000128 0.000000 -0.000004 -0.009548 13 H -0.006685 0.000729 0.000681 -0.000006 0.000016 -0.018675 14 C -0.056011 0.000254 0.033461 -0.005914 -0.011995 -0.014050 15 H -0.004846 0.000578 -0.013594 -0.000498 0.000816 0.000464 16 H 0.000764 -0.000003 -0.004332 -0.000756 -0.000282 0.000046 7 8 9 10 11 12 1 C -0.049252 -0.047964 -0.104085 0.000824 -0.073957 0.000929 2 H 0.001597 -0.000939 0.000952 0.000004 -0.000007 -0.000002 3 C 0.001596 0.002803 -0.061323 0.000329 -0.018279 0.000128 4 H 0.000021 -0.000050 0.000585 -0.000005 0.000112 0.000000 5 H 0.001464 0.000021 -0.004333 0.000458 0.000589 -0.000004 6 C 0.399987 0.390970 -0.061862 0.000210 0.052993 -0.009548 7 H 0.450510 -0.017895 -0.004054 0.000646 -0.015511 -0.000595 8 H -0.017895 0.453749 0.001062 -0.000005 -0.009609 -0.001354 9 C -0.004054 0.001062 5.365134 0.405962 0.444335 -0.046758 10 H 0.000646 -0.000005 0.405962 0.443588 -0.035289 -0.000941 11 C -0.015511 -0.009609 0.444335 -0.035289 5.404193 0.391342 12 H -0.000595 -0.001354 -0.046758 -0.000941 0.391342 0.452499 13 H 0.001115 -0.000450 -0.050431 0.001623 0.402243 -0.017854 14 C 0.000498 0.000075 0.471022 -0.034080 -0.106413 0.002748 15 H 0.000014 -0.000004 -0.050595 0.001603 0.001604 0.000020 16 H -0.000001 0.000000 -0.047863 -0.001038 0.002792 -0.000050 13 14 15 16 1 C -0.006685 -0.056011 -0.004846 0.000764 2 H 0.000729 0.000254 0.000578 -0.000003 3 C 0.000681 0.033461 -0.013594 -0.004332 4 H -0.000006 -0.005914 -0.000498 -0.000756 5 H 0.000016 -0.011995 0.000816 -0.000282 6 C -0.018675 -0.014050 0.000464 0.000046 7 H 0.001115 0.000498 0.000014 -0.000001 8 H -0.000450 0.000075 -0.000004 0.000000 9 C -0.050431 0.471022 -0.050595 -0.047863 10 H 0.001623 -0.034080 0.001603 -0.001038 11 C 0.402243 -0.106413 0.001604 0.002792 12 H -0.017854 0.002748 0.000020 -0.000050 13 H 0.456203 0.001687 0.001443 0.000024 14 C 0.001687 5.350606 0.401511 0.390920 15 H 0.001443 0.401511 0.455080 -0.018747 16 H 0.000024 0.390920 -0.018747 0.454317 Mulliken charges: 1 1 C -0.261166 2 H 0.216566 3 C -0.428021 4 H 0.223635 5 H 0.222807 6 C -0.433309 7 H 0.229859 8 H 0.229589 9 C -0.257747 10 H 0.216109 11 C -0.441138 12 H 0.229441 13 H 0.228333 14 C -0.424319 15 H 0.225152 16 H 0.224208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044600 3 C 0.018420 6 C 0.026139 9 C -0.041638 11 C 0.016636 14 C 0.025041 APT charges: 1 1 C -0.491672 2 H 0.465618 3 C -0.833560 4 H 0.498778 5 H 0.339556 6 C -0.812816 7 H 0.342156 8 H 0.496135 9 C -0.503826 10 H 0.472633 11 C -0.814627 12 H 0.494231 13 H 0.328688 14 C -0.828483 15 H 0.335127 16 H 0.512062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026054 3 C 0.004774 6 C 0.025474 9 C -0.031193 11 C 0.008292 14 C 0.018706 Electronic spatial extent (au): = 559.8109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0931 Y= -0.0351 Z= 0.0120 Tot= 0.1002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2304 YY= -45.4421 ZZ= -35.9805 XY= -4.2971 XZ= -0.8526 YZ= -2.1156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3206 YY= -5.8910 ZZ= 3.5705 XY= -4.2971 XZ= -0.8526 YZ= -2.1156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0801 YYY= -0.0104 ZZZ= 0.1077 XYY= -0.1648 XXY= -0.3101 XXZ= 0.0643 XZZ= 0.0948 YZZ= 0.1647 YYZ= 0.3755 XYZ= 0.1110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.9562 YYYY= -372.0104 ZZZZ= -93.3596 XXXY= -17.1654 XXXZ= -6.8386 YYYX= -18.9715 YYYZ= -10.8106 ZZZX= -1.8331 ZZZY= -4.7098 XXYY= -116.1282 XXZZ= -71.2997 YYZZ= -71.8439 XXYZ= -4.3718 YYXZ= 0.1129 ZZXY= -1.6095 N-N= 2.323754175959D+02 E-N=-1.002951891846D+03 KE= 2.311692639187D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.371 -4.836 64.921 0.918 1.459 50.387 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 0.013498553 -0.031188787 -0.080091086 2 1 -0.000201229 0.002493516 0.000651305 3 6 -0.032301998 0.033216268 0.029143956 4 1 0.003285958 -0.003000404 -0.009909609 5 1 0.004368549 0.000884092 -0.013379169 6 6 0.024987300 0.028471100 0.041116632 7 1 -0.003732789 0.000661641 -0.015582218 8 1 -0.003648982 -0.003314601 -0.012912132 9 6 0.008053284 0.031707965 0.074697427 10 1 0.000080316 -0.002475473 -0.000594224 11 6 0.021841662 -0.029843963 -0.037036518 12 1 -0.003752403 0.003496631 0.014114713 13 1 -0.005335788 -0.000400688 0.018034688 14 6 -0.034234298 -0.033474100 -0.031255752 15 1 0.003631405 -0.000686885 0.015198672 16 1 0.003460463 0.003453688 0.007803314 ------------------------------------------------------------------- Cartesian Forces: Max 0.080091086 RMS 0.024168290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032163310 RMS 0.010327270 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 --- -0.07093 0.00984 0.01038 0.01446 0.01548 Eigenvalues --- 0.01785 0.02838 0.03458 0.03800 0.04095 Eigenvalues --- 0.04343 0.04504 0.05816 0.05955 0.06053 Eigenvalues --- 0.06124 0.06485 0.06876 0.07043 0.07702 Eigenvalues --- 0.08010 0.08861 0.12701 0.13596 0.13965 Eigenvalues --- 0.14650 0.16002 0.18983 0.31649 0.40331 Eigenvalues --- 0.40411 0.40587 0.40697 0.40792 0.40815 Eigenvalues --- 0.40826 0.40855 0.41029 0.41032 0.43329 Eigenvalues --- 0.45374 0.50531 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D32 R11 1 -0.53715 0.52535 0.17012 0.15815 0.15786 R3 D8 R2 D11 R12 1 0.15653 0.15475 -0.15300 0.15227 -0.15112 RFO step: Lambda0=6.035792579D-04 Lambda=-4.99870468D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06663707 RMS(Int)= 0.00322424 Iteration 2 RMS(Cart)= 0.00258609 RMS(Int)= 0.00258831 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00258830 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00258830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00249 0.00000 0.00711 0.00711 2.02912 R2 2.64826 -0.03216 0.00000 -0.04333 -0.04312 2.60514 R3 2.64826 -0.01881 0.00000 -0.04908 -0.04940 2.59887 R4 2.02201 0.00135 0.00000 0.00373 0.00373 2.02574 R5 2.02201 -0.00088 0.00000 0.00086 0.00086 2.02287 R6 4.18687 0.02989 0.00000 -0.01480 -0.01483 4.17204 R7 2.02201 -0.00064 0.00000 0.00065 0.00065 2.02266 R8 2.02201 0.00149 0.00000 0.00416 0.00416 2.02617 R9 4.04089 0.03049 0.00000 0.11424 0.11427 4.15516 R10 2.02201 0.00245 0.00000 0.00706 0.00706 2.02906 R11 2.64826 -0.01878 0.00000 -0.05024 -0.05045 2.59781 R12 2.64826 -0.02895 0.00000 -0.04100 -0.04069 2.60757 R13 2.02201 0.00147 0.00000 0.00407 0.00407 2.02608 R14 2.02201 -0.00119 0.00000 0.00068 0.00068 2.02269 R15 2.02201 -0.00121 0.00000 0.00053 0.00053 2.02254 R16 2.02201 0.00155 0.00000 0.00380 0.00380 2.02580 A1 2.09241 -0.00035 0.00000 -0.00548 -0.00548 2.08693 A2 2.09241 -0.00076 0.00000 -0.00646 -0.00652 2.08590 A3 2.09836 0.00111 0.00000 0.01194 0.00621 2.10456 A4 2.09836 0.00132 0.00000 0.01847 0.00966 2.10802 A5 2.09241 0.00162 0.00000 0.00437 -0.00163 2.09078 A6 1.57162 0.00830 0.00000 0.07731 0.07657 1.64818 A7 2.09241 -0.00293 0.00000 -0.02284 -0.02854 2.06387 A8 1.55952 0.01119 0.00000 0.09113 0.08977 1.64929 A9 1.58129 -0.00443 0.00000 0.02220 0.02181 1.60309 A10 2.09836 -0.00019 0.00000 0.00231 -0.00268 2.09568 A11 2.09241 0.00310 0.00000 0.02220 0.01570 2.10811 A12 1.55055 0.01390 0.00000 0.08223 0.08098 1.63152 A13 2.09241 -0.00291 0.00000 -0.02451 -0.02804 2.06438 A14 1.59769 -0.00246 0.00000 0.00895 0.00918 1.60687 A15 1.56413 0.00812 0.00000 0.07266 0.07104 1.63517 A16 2.09241 -0.00033 0.00000 -0.00461 -0.00472 2.08770 A17 2.09241 -0.00052 0.00000 -0.00877 -0.00876 2.08365 A18 2.09836 0.00085 0.00000 0.01338 0.00786 2.10622 A19 1.61136 0.00573 0.00000 0.04508 0.04416 1.65552 A20 1.54269 0.01269 0.00000 0.09033 0.08893 1.63162 A21 1.55830 0.00088 0.00000 0.02754 0.02778 1.58608 A22 2.09836 0.00218 0.00000 0.01887 0.01366 2.11202 A23 2.09241 0.00068 0.00000 0.00526 0.00055 2.09296 A24 2.09241 -0.00286 0.00000 -0.02413 -0.02931 2.06311 A25 1.55146 0.01215 0.00000 0.09324 0.09283 1.64430 A26 1.54216 -0.00154 0.00000 0.04247 0.04202 1.58418 A27 1.61894 0.00535 0.00000 0.05441 0.05287 1.67181 A28 2.09836 0.00163 0.00000 0.00254 -0.00535 2.09301 A29 2.09241 0.00129 0.00000 0.01975 0.01244 2.10485 A30 2.09241 -0.00291 0.00000 -0.02229 -0.02755 2.06486 D1 0.00000 -0.01070 0.00000 -0.13099 -0.13081 -0.13081 D2 3.14159 0.00677 0.00000 0.08949 0.08916 -3.05243 D3 1.55822 0.00709 0.00000 0.01940 0.01993 1.57815 D4 3.14159 0.00303 0.00000 -0.01487 -0.01479 3.12680 D5 0.00000 0.02050 0.00000 0.20561 0.20519 0.20519 D6 -1.58337 0.02082 0.00000 0.13553 0.13595 -1.44742 D7 3.14159 -0.00782 0.00000 -0.07969 -0.07934 3.06225 D8 0.00000 0.01470 0.00000 0.10897 0.10917 0.10917 D9 -1.55147 -0.00257 0.00000 -0.02146 -0.02163 -1.57310 D10 0.00000 -0.02155 0.00000 -0.19582 -0.19530 -0.19530 D11 3.14159 0.00097 0.00000 -0.00715 -0.00679 3.13480 D12 1.59013 -0.01630 0.00000 -0.13759 -0.13759 1.45253 D13 1.02867 0.00004 0.00000 -0.01344 -0.01657 1.01210 D14 -1.07068 -0.00111 0.00000 -0.01018 -0.01298 -1.08366 D15 3.12078 0.00189 0.00000 0.01076 0.00953 3.13031 D16 3.12705 0.00118 0.00000 0.00354 0.00383 3.13088 D17 1.02771 0.00004 0.00000 0.00680 0.00742 1.03513 D18 -1.06402 0.00304 0.00000 0.02775 0.02993 -1.03409 D19 -1.06379 -0.00165 0.00000 -0.01894 -0.01981 -1.08360 D20 3.12005 -0.00280 0.00000 -0.01568 -0.01622 3.10383 D21 1.02833 0.00020 0.00000 0.00527 0.00629 1.03462 D22 -1.05850 0.00210 0.00000 0.01330 0.01765 -1.04085 D23 3.12694 -0.00042 0.00000 -0.00795 -0.00596 3.12098 D24 1.03385 0.00287 0.00000 0.02005 0.02191 1.05576 D25 1.03956 0.00220 0.00000 0.01713 0.01926 1.05882 D26 -1.05819 -0.00032 0.00000 -0.00412 -0.00435 -1.06254 D27 3.13190 0.00297 0.00000 0.02388 0.02352 -3.12776 D28 3.13199 -0.00051 0.00000 -0.00534 -0.00467 3.12731 D29 1.03424 -0.00303 0.00000 -0.02660 -0.02829 1.00595 D30 -1.05885 0.00026 0.00000 0.00141 -0.00042 -1.05927 D31 -1.56190 -0.00464 0.00000 -0.02488 -0.02465 -1.58654 D32 0.00000 0.01346 0.00000 0.10663 0.10679 0.10679 D33 3.14159 -0.00898 0.00000 -0.08284 -0.08237 3.05922 D34 1.57970 -0.01754 0.00000 -0.13931 -0.13901 1.44069 D35 3.14159 0.00056 0.00000 -0.00780 -0.00757 3.13402 D36 0.00000 -0.02189 0.00000 -0.19726 -0.19673 -0.19673 D37 1.61522 0.00218 0.00000 -0.00853 -0.00754 1.60767 D38 3.14159 0.00742 0.00000 0.09501 0.09477 -3.04682 D39 0.00000 -0.01098 0.00000 -0.12497 -0.12485 -0.12485 D40 -1.52638 0.01509 0.00000 0.10590 0.10655 -1.41982 D41 0.00000 0.02032 0.00000 0.20943 0.20887 0.20887 D42 3.14159 0.00193 0.00000 -0.01054 -0.01075 3.13084 Item Value Threshold Converged? Maximum Force 0.032163 0.000450 NO RMS Force 0.010327 0.000300 NO Maximum Displacement 0.246373 0.001800 NO RMS Displacement 0.066970 0.001200 NO Predicted change in Energy=-3.444915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010266 0.494459 -0.099823 2 1 0 0.009988 1.567789 -0.130375 3 6 0 1.206892 -0.183093 -0.002388 4 1 0 2.140369 0.338662 -0.076697 5 1 0 1.218490 -1.252235 -0.054146 6 6 0 -1.184898 -0.181373 -0.021251 7 1 0 -1.200150 -1.250774 -0.063570 8 1 0 -2.117507 0.343105 -0.090415 9 6 0 -0.005474 -0.877463 2.294049 10 1 0 -0.018367 -1.949667 2.349875 11 6 0 -1.189617 -0.188955 2.177547 12 1 0 -2.132024 -0.696516 2.238947 13 1 0 -1.189109 0.881216 2.197602 14 6 0 1.203673 -0.218613 2.205072 15 1 0 1.232508 0.850814 2.236649 16 1 0 2.126214 -0.755227 2.305903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073765 0.000000 3 C 1.378580 2.124747 0.000000 4 H 2.135917 2.460113 1.071975 0.000000 5 H 2.124342 3.069010 1.070456 1.838837 0.000000 6 C 1.375260 2.121139 2.391865 3.366142 2.631369 7 H 2.124208 3.068093 2.633920 3.699398 2.418658 8 H 2.133171 2.455134 3.366936 4.257900 3.698013 9 C 2.759174 3.443448 2.688048 3.421116 2.674427 10 H 3.460577 4.304062 3.186720 3.973015 2.792051 11 C 2.663304 3.138743 3.239661 4.055712 3.451086 12 H 3.387872 3.915224 4.054078 4.968616 4.097931 13 H 2.620351 2.707156 3.422503 4.068442 3.926641 14 C 2.691697 3.173394 2.207748 2.528720 2.484484 15 H 2.660820 2.758879 2.466355 2.537337 3.109783 16 H 3.438963 3.976213 2.549647 2.621751 2.576978 6 7 8 9 10 6 C 0.000000 7 H 1.070347 0.000000 8 H 1.072203 1.839216 0.000000 9 C 2.690018 2.669266 3.411179 0.000000 10 H 3.179607 2.776649 3.951988 1.073734 0.000000 11 C 2.198816 2.479955 2.507532 1.374704 2.121705 12 H 2.504180 2.545030 2.550873 2.134946 2.459723 13 H 2.460167 3.107797 2.527154 2.122086 3.067202 14 C 3.265452 3.462724 4.076153 1.379869 2.123888 15 H 3.465166 3.952910 4.110425 2.126696 3.069235 16 H 4.087594 4.113960 4.995783 2.135223 2.455169 11 12 13 14 15 11 C 0.000000 12 H 1.072156 0.000000 13 H 1.070359 1.838488 0.000000 14 C 2.393632 3.369928 2.633455 0.000000 15 H 2.636532 3.703283 2.422122 1.070281 0.000000 16 H 3.366285 4.259169 3.698789 1.072009 1.839259 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 1.323836 0.108425 -0.357858 2 1 0 1.628279 0.129238 -1.387349 3 6 0 0.960734 1.281800 0.268106 4 1 0 1.091374 2.227180 -0.220075 5 1 0 0.735750 1.278770 1.314648 6 6 0 1.170532 -1.100821 0.278979 7 1 0 0.938535 -1.131356 1.323435 8 1 0 1.446079 -2.015901 -0.207151 9 6 0 -1.332442 -0.118082 0.353425 10 1 0 -1.659890 -0.153978 1.375381 11 6 0 -0.949162 -1.277335 -0.278272 12 1 0 -1.063017 -2.230361 0.199534 13 1 0 -0.694342 -1.259744 -1.317707 14 6 0 -1.174583 1.105619 -0.264373 15 1 0 -0.933317 1.150532 -1.306139 16 1 0 -1.482940 2.007979 0.225388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5760056 3.8941051 2.4647332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9841862338 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.864549 -0.002838 0.006049 0.502505 Ang= -60.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601176619 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0014 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 0.002626027 -0.008346967 -0.039559428 2 1 0.000084394 0.000501423 0.000437890 3 6 -0.003484058 0.012117473 0.026635876 4 1 0.001465951 -0.002452285 -0.005256615 5 1 0.003401398 0.000299504 -0.008273604 6 6 0.002432902 0.012438795 0.027356842 7 1 -0.003129693 0.000235189 -0.008556522 8 1 -0.001357465 -0.002609651 -0.006276309 9 6 0.002502284 0.008137501 0.037917946 10 1 -0.000114276 -0.000555440 -0.000653518 11 6 0.001178537 -0.011975280 -0.026373123 12 1 -0.001267577 0.002491784 0.006628070 13 1 -0.003652690 -0.000163526 0.009420185 14 6 -0.005487398 -0.012546387 -0.027029901 15 1 0.003218043 -0.000228845 0.009080140 16 1 0.001583620 0.002656712 0.004502072 ------------------------------------------------------------------- Cartesian Forces: Max 0.039559428 RMS 0.012258065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010882127 RMS 0.003828384 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 --- -0.07060 0.01030 0.01309 0.01448 0.01541 Eigenvalues --- 0.01908 0.02827 0.03445 0.03790 0.04071 Eigenvalues --- 0.04322 0.04490 0.05794 0.05905 0.06037 Eigenvalues --- 0.06110 0.06455 0.06851 0.07009 0.07676 Eigenvalues --- 0.07964 0.08820 0.11734 0.13526 0.13857 Eigenvalues --- 0.14565 0.15490 0.18892 0.31566 0.40326 Eigenvalues --- 0.40411 0.40586 0.40697 0.40791 0.40814 Eigenvalues --- 0.40825 0.40854 0.41029 0.41032 0.43294 Eigenvalues --- 0.45368 0.50644 Eigenvectors required to have negative eigenvalues: R9 R6 D35 R3 R11 1 -0.54653 0.52308 0.16903 0.15925 0.15843 D32 R2 R12 D8 D11 1 0.15704 -0.15576 -0.15557 0.15368 0.15218 RFO step: Lambda0=1.595969143D-06 Lambda=-1.95232929D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03998165 RMS(Int)= 0.00394452 Iteration 2 RMS(Cart)= 0.00290531 RMS(Int)= 0.00266460 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00266459 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00266459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02912 0.00049 0.00000 0.00132 0.00132 2.03045 R2 2.60514 -0.00041 0.00000 0.01051 0.01052 2.61566 R3 2.59887 0.00181 0.00000 0.01208 0.01211 2.61097 R4 2.02574 0.00045 0.00000 0.00227 0.00227 2.02800 R5 2.02287 0.00014 0.00000 0.00146 0.00146 2.02432 R6 4.17204 0.00554 0.00000 -0.13704 -0.13695 4.03508 R7 2.02266 0.00015 0.00000 0.00150 0.00150 2.02416 R8 2.02617 0.00031 0.00000 0.00182 0.00182 2.02799 R9 4.15516 0.00807 0.00000 -0.09236 -0.09245 4.06271 R10 2.02906 0.00052 0.00000 0.00153 0.00153 2.03059 R11 2.59781 0.00226 0.00000 0.01262 0.01261 2.61043 R12 2.60757 -0.00032 0.00000 0.00817 0.00814 2.61571 R13 2.02608 0.00031 0.00000 0.00188 0.00188 2.02797 R14 2.02269 0.00001 0.00000 0.00171 0.00171 2.02439 R15 2.02254 0.00013 0.00000 0.00180 0.00180 2.02434 R16 2.02580 0.00046 0.00000 0.00215 0.00215 2.02796 A1 2.08693 -0.00079 0.00000 -0.00162 -0.00169 2.08524 A2 2.08590 -0.00073 0.00000 -0.00200 -0.00204 2.08386 A3 2.10456 0.00086 0.00000 -0.00793 -0.01364 2.09092 A4 2.10802 0.00053 0.00000 -0.00461 -0.01126 2.09675 A5 2.09078 -0.00020 0.00000 -0.00696 -0.01322 2.07756 A6 1.64818 0.00414 0.00000 0.07251 0.07263 1.72081 A7 2.06387 -0.00215 0.00000 -0.02745 -0.03264 2.03123 A8 1.64929 0.00465 0.00000 0.07279 0.07205 1.72133 A9 1.60309 -0.00047 0.00000 0.03397 0.03427 1.63736 A10 2.09568 -0.00080 0.00000 -0.00897 -0.01548 2.08020 A11 2.10811 0.00113 0.00000 -0.00238 -0.01005 2.09806 A12 1.63152 0.00534 0.00000 0.07785 0.07776 1.70929 A13 2.06438 -0.00209 0.00000 -0.02343 -0.02898 2.03540 A14 1.60687 -0.00024 0.00000 0.03032 0.03078 1.63765 A15 1.63517 0.00426 0.00000 0.07847 0.07776 1.71293 A16 2.08770 -0.00072 0.00000 -0.00357 -0.00350 2.08420 A17 2.08365 -0.00054 0.00000 -0.00142 -0.00141 2.08224 A18 2.10622 0.00065 0.00000 -0.00615 -0.01182 2.09440 A19 1.65552 0.00287 0.00000 0.05670 0.05687 1.71239 A20 1.63162 0.00545 0.00000 0.08681 0.08625 1.71787 A21 1.58608 0.00108 0.00000 0.04663 0.04681 1.63290 A22 2.11202 0.00084 0.00000 -0.00483 -0.01171 2.10031 A23 2.09296 -0.00046 0.00000 -0.00734 -0.01389 2.07907 A24 2.06311 -0.00215 0.00000 -0.02333 -0.03027 2.03284 A25 1.64430 0.00525 0.00000 0.07650 0.07657 1.72087 A26 1.58418 0.00074 0.00000 0.04897 0.04931 1.63349 A27 1.67181 0.00263 0.00000 0.05292 0.05216 1.72397 A28 2.09301 -0.00034 0.00000 -0.00861 -0.01582 2.07718 A29 2.10485 0.00063 0.00000 -0.00251 -0.00815 2.09670 A30 2.06486 -0.00218 0.00000 -0.02767 -0.03274 2.03212 D1 -0.13081 -0.00581 0.00000 -0.11241 -0.11142 -0.24223 D2 -3.05243 0.00410 0.00000 0.09739 0.09641 -2.95602 D3 1.57815 0.00227 0.00000 0.01677 0.01667 1.59482 D4 3.12680 0.00080 0.00000 0.00287 0.00347 3.13028 D5 0.20519 0.01071 0.00000 0.21267 0.21130 0.41649 D6 -1.44742 0.00888 0.00000 0.13205 0.13156 -1.31586 D7 3.06225 -0.00420 0.00000 -0.09634 -0.09529 2.96696 D8 0.10917 0.00693 0.00000 0.12226 0.12117 0.23034 D9 -1.57310 -0.00144 0.00000 -0.01652 -0.01658 -1.58969 D10 -0.19530 -0.01081 0.00000 -0.21152 -0.21007 -0.40537 D11 3.13480 0.00032 0.00000 0.00708 0.00640 3.14120 D12 1.45253 -0.00805 0.00000 -0.13171 -0.13136 1.32117 D13 1.01210 -0.00156 0.00000 -0.00868 -0.01158 1.00052 D14 -1.08366 -0.00159 0.00000 -0.00903 -0.01136 -1.09502 D15 3.13031 0.00033 0.00000 0.00912 0.00795 3.13827 D16 3.13088 0.00020 0.00000 0.00687 0.00669 3.13758 D17 1.03513 0.00017 0.00000 0.00653 0.00691 1.04204 D18 -1.03409 0.00209 0.00000 0.02467 0.02623 -1.00786 D19 -1.08360 -0.00165 0.00000 -0.01132 -0.01262 -1.09622 D20 3.10383 -0.00168 0.00000 -0.01167 -0.01241 3.09143 D21 1.03462 0.00024 0.00000 0.00648 0.00691 1.04153 D22 -1.04085 0.00229 0.00000 0.01448 0.01818 -1.02266 D23 3.12098 0.00033 0.00000 0.00046 0.00199 3.12297 D24 1.05576 0.00213 0.00000 0.01589 0.01760 1.07335 D25 1.05882 0.00187 0.00000 0.01427 0.01616 1.07498 D26 -1.06254 -0.00008 0.00000 0.00025 -0.00004 -1.06258 D27 -3.12776 0.00172 0.00000 0.01568 0.01557 -3.11219 D28 3.12731 0.00008 0.00000 -0.00049 0.00009 3.12740 D29 1.00595 -0.00188 0.00000 -0.01451 -0.01611 0.98984 D30 -1.05927 -0.00008 0.00000 0.00092 -0.00050 -1.05977 D31 -1.58654 -0.00175 0.00000 -0.01201 -0.01207 -1.59862 D32 0.10679 0.00657 0.00000 0.12438 0.12318 0.22997 D33 3.05922 -0.00462 0.00000 -0.09824 -0.09721 2.96202 D34 1.44069 -0.00802 0.00000 -0.12513 -0.12474 1.31595 D35 3.13402 0.00031 0.00000 0.01126 0.01052 -3.13865 D36 -0.19673 -0.01088 0.00000 -0.21135 -0.20987 -0.40660 D37 1.60767 0.00053 0.00000 -0.00184 -0.00177 1.60590 D38 -3.04682 0.00441 0.00000 0.09841 0.09730 -2.94953 D39 -0.12485 -0.00587 0.00000 -0.11031 -0.10948 -0.23433 D40 -1.41982 0.00680 0.00000 0.11116 0.11090 -1.30892 D41 0.20887 0.01067 0.00000 0.21140 0.20997 0.41884 D42 3.13084 0.00039 0.00000 0.00269 0.00319 3.13403 Item Value Threshold Converged? Maximum Force 0.010882 0.000450 NO RMS Force 0.003828 0.000300 NO Maximum Displacement 0.177414 0.001800 NO RMS Displacement 0.040552 0.001200 NO Predicted change in Energy=-1.391378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016432 0.507710 -0.159120 2 1 0 0.018083 1.580198 -0.224259 3 6 0 1.210982 -0.164843 0.032145 4 1 0 2.144805 0.345567 -0.106264 5 1 0 1.230573 -1.230523 -0.074947 6 6 0 -1.181745 -0.159737 0.007878 7 1 0 -1.203459 -1.226275 -0.088902 8 1 0 -2.111765 0.355393 -0.138383 9 6 0 -0.008556 -0.890274 2.344200 10 1 0 -0.020271 -1.962131 2.419222 11 6 0 -1.196308 -0.210230 2.157131 12 1 0 -2.135283 -0.710841 2.296321 13 1 0 -1.205981 0.857073 2.248646 14 6 0 1.198576 -0.236759 2.166172 15 1 0 1.232631 0.828941 2.269436 16 1 0 2.122539 -0.761141 2.317703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 C 1.384146 2.129300 0.000000 4 H 2.135195 2.461947 1.073174 0.000000 5 H 2.121951 3.064731 1.071226 1.822323 0.000000 6 C 1.381666 2.126228 2.392855 3.366645 2.640591 7 H 2.121266 3.063785 2.640230 3.698900 2.434076 8 H 2.133742 2.458409 3.367547 4.256703 3.700052 9 C 2.867333 3.563835 2.712770 3.488416 2.739249 10 H 3.570617 4.420130 3.231774 4.048593 2.884569 11 C 2.711309 3.217358 3.211334 4.073684 3.451510 12 H 3.484815 4.029785 4.077020 5.020714 4.149936 13 H 2.722808 2.852455 3.434952 4.127349 3.961557 14 C 2.712689 3.226307 2.135275 2.529510 2.451776 15 H 2.734998 2.873678 2.448172 2.590301 3.120501 16 H 3.490032 4.046254 2.531854 2.664754 2.596285 6 7 8 9 10 6 C 0.000000 7 H 1.071141 0.000000 8 H 1.073168 1.824594 0.000000 9 C 2.714491 2.731424 3.484020 0.000000 10 H 3.226798 2.869165 4.035668 1.074543 0.000000 11 C 2.149896 2.465171 2.535228 1.381379 2.126243 12 H 2.539670 2.612137 2.658043 2.134819 2.460510 13 H 2.460799 3.131210 2.601929 2.120419 3.063154 14 C 3.214047 3.440099 4.076761 1.384177 2.127564 15 H 3.452730 3.964872 4.148112 2.121754 3.063051 16 H 4.076184 4.131630 5.020791 2.135169 2.458519 11 12 13 14 15 11 C 0.000000 12 H 1.073154 0.000000 13 H 1.071263 1.823246 0.000000 14 C 2.395048 3.369912 2.642946 0.000000 15 H 2.644283 3.703309 2.438864 1.071233 0.000000 16 H 3.368090 4.258172 3.701679 1.073148 1.822807 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 1.395955 0.004884 -0.324853 2 1 0 1.756661 0.001028 -1.336956 3 6 0 1.028147 1.203028 0.262538 4 1 0 1.305232 2.134106 -0.193553 5 1 0 0.834826 1.227913 1.315882 6 6 0 1.047118 -1.189718 0.275347 7 1 0 0.843554 -1.206123 1.326838 8 1 0 1.328572 -2.122491 -0.174552 9 6 0 -1.397367 -0.010415 0.322231 10 1 0 -1.767415 -0.016615 1.331026 11 6 0 -1.031491 -1.201794 -0.273554 12 1 0 -1.306614 -2.138073 0.172930 13 1 0 -0.822732 -1.216786 -1.324172 14 6 0 -1.041786 1.193201 -0.261562 15 1 0 -0.844653 1.221958 -1.314107 16 1 0 -1.330888 2.119969 0.195786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6059270 3.8505113 2.4347801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3615582465 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999121 0.000247 0.009578 0.040815 Ang= 4.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614945061 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0018 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 -0.001210804 -0.008589363 -0.013492314 2 1 0.000116947 0.000092718 0.000319348 3 6 -0.001418663 0.006535795 0.014989359 4 1 0.001223271 -0.001236518 -0.001425287 5 1 0.002383778 -0.000198716 -0.003818125 6 6 0.002715795 0.008446935 0.012372249 7 1 -0.002498702 -0.000110717 -0.003346997 8 1 -0.001212543 -0.001446488 -0.001573466 9 6 -0.000971272 0.007501818 0.013571799 10 1 -0.000105971 -0.000139417 -0.000566525 11 6 0.002801208 -0.007579972 -0.011960736 12 1 -0.001061052 0.001153615 0.001370526 13 1 -0.002518453 0.000127049 0.003372427 14 6 -0.001923703 -0.005962124 -0.015238755 15 1 0.002478364 0.000161955 0.003930744 16 1 0.001201800 0.001243430 0.001495754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015238755 RMS 0.005733639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004117321 RMS 0.001492287 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.07009 0.01029 0.01431 0.01469 0.01562 Eigenvalues --- 0.01926 0.02791 0.03405 0.03759 0.03991 Eigenvalues --- 0.04255 0.04475 0.05729 0.05826 0.05995 Eigenvalues --- 0.06082 0.06365 0.06777 0.06914 0.07586 Eigenvalues --- 0.07857 0.08710 0.11413 0.13310 0.13529 Eigenvalues --- 0.14359 0.15515 0.18566 0.31448 0.40309 Eigenvalues --- 0.40411 0.40586 0.40696 0.40790 0.40812 Eigenvalues --- 0.40823 0.40851 0.41031 0.41034 0.43206 Eigenvalues --- 0.45349 0.50634 Eigenvectors required to have negative eigenvalues: R9 R6 D35 R3 R11 1 0.54377 -0.53594 -0.16464 -0.16120 -0.15926 R12 R2 D11 D32 D8 1 0.15848 0.15777 -0.14877 -0.14669 -0.14376 RFO step: Lambda0=5.840267892D-05 Lambda=-6.01265745D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02359855 RMS(Int)= 0.00132732 Iteration 2 RMS(Cart)= 0.00109721 RMS(Int)= 0.00102080 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00102080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00007 0.00000 0.00136 0.00136 2.03181 R2 2.61566 0.00085 0.00000 0.00078 0.00067 2.61632 R3 2.61097 -0.00069 0.00000 0.00758 0.00762 2.61859 R4 2.02800 0.00066 0.00000 0.00341 0.00341 2.03142 R5 2.02432 0.00062 0.00000 0.00376 0.00376 2.02808 R6 4.03508 -0.00291 0.00000 -0.12937 -0.12925 3.90583 R7 2.02416 0.00046 0.00000 0.00355 0.00355 2.02772 R8 2.02799 0.00057 0.00000 0.00296 0.00296 2.03095 R9 4.06271 -0.00101 0.00000 -0.15285 -0.15296 3.90975 R10 2.03059 0.00010 0.00000 0.00122 0.00122 2.03181 R11 2.61043 -0.00047 0.00000 0.00881 0.00892 2.61935 R12 2.61571 0.00102 0.00000 0.00122 0.00118 2.61690 R13 2.02797 0.00057 0.00000 0.00311 0.00311 2.03108 R14 2.02439 0.00044 0.00000 0.00346 0.00346 2.02785 R15 2.02434 0.00062 0.00000 0.00369 0.00369 2.02803 R16 2.02796 0.00064 0.00000 0.00352 0.00352 2.03147 A1 2.08524 -0.00118 0.00000 -0.01236 -0.01254 2.07270 A2 2.08386 -0.00091 0.00000 -0.01127 -0.01136 2.07250 A3 2.09092 0.00160 0.00000 0.00686 0.00406 2.09498 A4 2.09675 0.00092 0.00000 -0.00495 -0.00621 2.09055 A5 2.07756 -0.00077 0.00000 -0.00294 -0.00519 2.07237 A6 1.72081 0.00124 0.00000 0.04054 0.03991 1.76072 A7 2.03123 -0.00142 0.00000 -0.03264 -0.03401 1.99722 A8 1.72133 0.00091 0.00000 0.02738 0.02730 1.74863 A9 1.63736 0.00081 0.00000 0.02858 0.02878 1.66614 A10 2.08020 -0.00072 0.00000 -0.00743 -0.01034 2.06986 A11 2.09806 0.00110 0.00000 -0.00672 -0.00971 2.08835 A12 1.70929 0.00127 0.00000 0.05135 0.05066 1.75995 A13 2.03540 -0.00151 0.00000 -0.03526 -0.03760 1.99779 A14 1.63765 0.00024 0.00000 0.02840 0.02854 1.66619 A15 1.71293 0.00124 0.00000 0.04441 0.04449 1.75742 A16 2.08420 -0.00082 0.00000 -0.01149 -0.01170 2.07250 A17 2.08224 -0.00069 0.00000 -0.00936 -0.00968 2.07256 A18 2.09440 0.00103 0.00000 0.00384 0.00109 2.09549 A19 1.71239 0.00120 0.00000 0.04521 0.04470 1.75708 A20 1.71787 0.00106 0.00000 0.04332 0.04350 1.76137 A21 1.63290 0.00042 0.00000 0.03527 0.03534 1.66824 A22 2.10031 0.00092 0.00000 -0.00979 -0.01245 2.08786 A23 2.07907 -0.00063 0.00000 -0.00646 -0.00943 2.06963 A24 2.03284 -0.00139 0.00000 -0.03336 -0.03590 1.99695 A25 1.72087 0.00138 0.00000 0.04279 0.04229 1.76316 A26 1.63349 0.00101 0.00000 0.03180 0.03187 1.66536 A27 1.72397 0.00068 0.00000 0.02453 0.02444 1.74841 A28 2.07718 -0.00070 0.00000 -0.00173 -0.00422 2.07296 A29 2.09670 0.00085 0.00000 -0.00627 -0.00755 2.08915 A30 2.03212 -0.00147 0.00000 -0.03347 -0.03487 1.99725 D1 -0.24223 -0.00204 0.00000 -0.05454 -0.05422 -0.29645 D2 -2.95602 0.00162 0.00000 0.05929 0.05882 -2.89720 D3 1.59482 0.00014 0.00000 0.00278 0.00268 1.59750 D4 3.13028 0.00046 0.00000 0.02926 0.02947 -3.12344 D5 0.41649 0.00412 0.00000 0.14308 0.14251 0.55900 D6 -1.31586 0.00264 0.00000 0.08658 0.08637 -1.22949 D7 2.96696 -0.00141 0.00000 -0.06357 -0.06291 2.90405 D8 0.23034 0.00206 0.00000 0.08178 0.08106 0.31140 D9 -1.58969 -0.00055 0.00000 -0.00193 -0.00216 -1.59185 D10 -0.40537 -0.00394 0.00000 -0.14744 -0.14674 -0.55211 D11 3.14120 -0.00047 0.00000 -0.00210 -0.00277 3.13842 D12 1.32117 -0.00308 0.00000 -0.08581 -0.08600 1.23517 D13 1.00052 -0.00192 0.00000 -0.02316 -0.02405 0.97647 D14 -1.09502 -0.00164 0.00000 -0.03495 -0.03570 -1.13072 D15 3.13827 -0.00045 0.00000 -0.01098 -0.01127 3.12699 D16 3.13758 -0.00036 0.00000 -0.00962 -0.00984 3.12773 D17 1.04204 -0.00008 0.00000 -0.02141 -0.02150 1.02054 D18 -1.00786 0.00111 0.00000 0.00257 0.00293 -1.00493 D19 -1.09622 -0.00150 0.00000 -0.03293 -0.03356 -1.12978 D20 3.09143 -0.00122 0.00000 -0.04472 -0.04521 3.04621 D21 1.04153 -0.00003 0.00000 -0.02075 -0.02078 1.02075 D22 -1.02266 0.00217 0.00000 0.03536 0.03644 -0.98622 D23 3.12297 0.00061 0.00000 0.02213 0.02244 -3.13778 D24 1.07335 0.00179 0.00000 0.04282 0.04359 1.11694 D25 1.07498 0.00168 0.00000 0.04159 0.04227 1.11725 D26 -1.06258 0.00012 0.00000 0.02837 0.02827 -1.03431 D27 -3.11219 0.00131 0.00000 0.04906 0.04942 -3.06277 D28 3.12740 0.00037 0.00000 0.01784 0.01786 -3.13793 D29 0.98984 -0.00118 0.00000 0.00461 0.00385 0.99370 D30 -1.05977 0.00000 0.00000 0.02530 0.02500 -1.03477 D31 -1.59862 -0.00039 0.00000 0.00339 0.00321 -1.59541 D32 0.22997 0.00193 0.00000 0.08137 0.08058 0.31055 D33 2.96202 -0.00144 0.00000 -0.06277 -0.06216 2.89986 D34 1.31595 -0.00285 0.00000 -0.08300 -0.08303 1.23292 D35 -3.13865 -0.00054 0.00000 -0.00502 -0.00566 3.13888 D36 -0.40660 -0.00391 0.00000 -0.14916 -0.14840 -0.55500 D37 1.60590 -0.00020 0.00000 -0.00756 -0.00770 1.59820 D38 -2.94953 0.00162 0.00000 0.05423 0.05377 -2.89576 D39 -0.23433 -0.00218 0.00000 -0.06253 -0.06222 -0.29656 D40 -1.30892 0.00228 0.00000 0.07901 0.07880 -1.23012 D41 0.41884 0.00410 0.00000 0.14080 0.14027 0.55911 D42 3.13403 0.00030 0.00000 0.02404 0.02428 -3.12487 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.080442 0.001800 NO RMS Displacement 0.023333 0.001200 NO Predicted change in Energy=-3.661520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019294 0.497200 -0.178272 2 1 0 0.024708 1.569452 -0.257461 3 6 0 1.213910 -0.158715 0.065672 4 1 0 2.146021 0.351399 -0.097216 5 1 0 1.258133 -1.221200 -0.079102 6 6 0 -1.185486 -0.148053 0.050446 7 1 0 -1.233509 -1.210835 -0.089420 8 1 0 -2.109206 0.367891 -0.138217 9 6 0 -0.007794 -0.881544 2.361108 10 1 0 -0.017588 -1.953628 2.442126 11 6 0 -1.201607 -0.220473 2.118067 12 1 0 -2.133948 -0.724421 2.296872 13 1 0 -1.237761 0.842647 2.259489 14 6 0 1.198696 -0.241991 2.130815 15 1 0 1.256334 0.819836 2.275476 16 1 0 2.121056 -0.765435 2.306598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075185 0.000000 3 C 1.384499 2.122540 0.000000 4 H 2.133259 2.451387 1.074979 0.000000 5 H 2.120720 3.056286 1.073215 1.806029 0.000000 6 C 1.385698 2.123487 2.399468 3.371972 2.672022 7 H 2.120093 3.056361 2.668496 3.723152 2.491685 8 H 2.132801 2.451848 3.370754 4.255456 3.723933 9 C 2.889657 3.586829 2.698901 3.493197 2.769939 10 H 3.588092 4.438655 3.222707 4.054950 2.918991 11 C 2.697929 3.217267 3.170309 4.054766 3.446640 12 H 3.500735 4.055400 4.062810 5.020675 4.171122 13 H 2.764453 2.908112 3.438932 4.152754 3.994742 14 C 2.696159 3.219229 2.066877 2.492721 2.417874 15 H 2.766810 2.914549 2.417146 2.576944 3.116066 16 H 3.490878 4.052255 2.492544 2.650710 2.577582 6 7 8 9 10 6 C 0.000000 7 H 1.073022 0.000000 8 H 1.074733 1.805991 0.000000 9 C 2.695205 2.759692 3.496233 0.000000 10 H 3.216244 2.904984 4.052467 1.075186 0.000000 11 C 2.068951 2.419676 2.502143 1.386100 2.123851 12 H 2.505636 2.596494 2.668972 2.132919 2.451740 13 H 2.421589 3.119965 2.594957 2.120373 3.056360 14 C 3.165609 3.432743 4.057422 1.384803 2.122726 15 H 3.442390 3.989446 4.166176 2.121332 3.056593 16 H 4.050260 4.146372 5.015642 2.132711 2.450301 11 12 13 14 15 11 C 0.000000 12 H 1.074800 0.000000 13 H 1.073094 1.805617 0.000000 14 C 2.400433 3.371472 2.670079 0.000000 15 H 2.673667 3.725480 2.494251 1.073185 0.000000 16 H 3.372331 4.255213 3.724218 1.075008 1.806044 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 1.414314 -0.021181 -0.294963 2 1 0 1.798657 -0.029566 -1.299072 3 6 0 1.019610 1.185578 0.257105 4 1 0 1.343757 2.108282 -0.189131 5 1 0 0.853659 1.238852 1.316072 6 6 0 0.981990 -1.213587 0.263089 7 1 0 0.809129 -1.252429 1.321383 8 1 0 1.289746 -2.146798 -0.172175 9 6 0 -1.414235 0.019795 0.294739 10 1 0 -1.800381 0.023836 1.298182 11 6 0 -1.018893 -1.186202 -0.262531 12 1 0 -1.356512 -2.108877 0.173220 13 1 0 -0.849364 -1.231486 -1.321182 14 6 0 -0.982002 1.213942 -0.257410 15 1 0 -0.813784 1.262507 -1.316216 16 1 0 -1.279615 2.145613 0.188750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6158740 3.9398666 2.4527833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1621645816 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000180 0.005399 0.010249 Ang= 1.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618740786 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0017 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 -0.000410326 -0.001281996 -0.002656081 2 1 -0.000032612 0.000172839 0.000010244 3 6 0.001436377 0.000314184 0.004237737 4 1 0.000169283 0.000190262 0.000040409 5 1 0.000858236 -0.000169740 -0.000691558 6 6 -0.000903927 0.000630631 0.004139117 7 1 -0.001065292 -0.000307337 -0.000852321 8 1 -0.000495268 0.000236429 0.000657394 9 6 -0.000368682 0.001620811 0.002665594 10 1 -0.000035885 -0.000174358 -0.000092306 11 6 -0.000157616 -0.000669266 -0.003927341 12 1 -0.000473986 -0.000277134 -0.000897096 13 1 -0.001008778 0.000325380 0.000621942 14 6 0.001469375 -0.000645270 -0.003941839 15 1 0.000803992 0.000161619 0.000735791 16 1 0.000215108 -0.000127053 -0.000049684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237737 RMS 0.001437435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953755 RMS 0.000688572 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06955 0.01027 0.01327 0.01440 0.01549 Eigenvalues --- 0.01860 0.02755 0.03366 0.03727 0.03918 Eigenvalues --- 0.04193 0.04439 0.05681 0.05757 0.05958 Eigenvalues --- 0.06058 0.06299 0.06710 0.06827 0.07523 Eigenvalues --- 0.07776 0.08629 0.11341 0.13070 0.13172 Eigenvalues --- 0.14143 0.15355 0.18247 0.31332 0.40289 Eigenvalues --- 0.40409 0.40585 0.40696 0.40789 0.40810 Eigenvalues --- 0.40821 0.40849 0.41030 0.41032 0.43133 Eigenvalues --- 0.45331 0.50581 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R11 D35 1 -0.54882 0.53742 0.16326 0.16080 0.16010 R12 R2 D11 D32 D4 1 -0.15975 -0.15860 0.14462 0.14189 0.13980 RFO step: Lambda0=2.254928451D-07 Lambda=-1.01229772D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01766807 RMS(Int)= 0.00025963 Iteration 2 RMS(Cart)= 0.00024562 RMS(Int)= 0.00012780 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 0.00017 0.00000 0.00114 0.00114 2.03295 R2 2.61632 0.00234 0.00000 0.00774 0.00773 2.62406 R3 2.61859 0.00172 0.00000 0.00619 0.00619 2.62478 R4 2.03142 0.00023 0.00000 0.00167 0.00167 2.03308 R5 2.02808 0.00030 0.00000 0.00155 0.00155 2.02963 R6 3.90583 -0.00194 0.00000 -0.07680 -0.07680 3.82903 R7 2.02772 0.00046 0.00000 0.00241 0.00241 2.03013 R8 2.03095 0.00042 0.00000 0.00222 0.00222 2.03317 R9 3.90975 -0.00295 0.00000 -0.08584 -0.08584 3.82391 R10 2.03181 0.00017 0.00000 0.00113 0.00113 2.03293 R11 2.61935 0.00153 0.00000 0.00571 0.00572 2.62507 R12 2.61690 0.00194 0.00000 0.00700 0.00701 2.62391 R13 2.03108 0.00039 0.00000 0.00219 0.00219 2.03327 R14 2.02785 0.00044 0.00000 0.00228 0.00228 2.03014 R15 2.02803 0.00030 0.00000 0.00170 0.00170 2.02973 R16 2.03147 0.00024 0.00000 0.00168 0.00168 2.03315 A1 2.07270 -0.00045 0.00000 -0.00876 -0.00878 2.06392 A2 2.07250 -0.00039 0.00000 -0.00751 -0.00754 2.06496 A3 2.09498 0.00072 0.00000 0.00685 0.00637 2.10136 A4 2.09055 0.00033 0.00000 -0.01193 -0.01206 2.07849 A5 2.07237 -0.00021 0.00000 0.00375 0.00342 2.07579 A6 1.76072 0.00000 0.00000 0.01504 0.01486 1.77558 A7 1.99722 -0.00028 0.00000 -0.01071 -0.01091 1.98631 A8 1.74863 -0.00008 0.00000 0.01006 0.01022 1.75885 A9 1.66614 0.00036 0.00000 0.01141 0.01137 1.67751 A10 2.06986 -0.00017 0.00000 0.00279 0.00241 2.07227 A11 2.08835 0.00057 0.00000 -0.00634 -0.00639 2.08196 A12 1.75995 -0.00006 0.00000 0.01754 0.01731 1.77726 A13 1.99779 -0.00037 0.00000 -0.01434 -0.01447 1.98332 A14 1.66619 0.00034 0.00000 0.01468 0.01464 1.68083 A15 1.75742 -0.00037 0.00000 0.00152 0.00163 1.75905 A16 2.07250 -0.00043 0.00000 -0.00822 -0.00827 2.06423 A17 2.07256 -0.00039 0.00000 -0.00811 -0.00817 2.06439 A18 2.09549 0.00070 0.00000 0.00643 0.00597 2.10146 A19 1.75708 0.00044 0.00000 0.01872 0.01853 1.77562 A20 1.76137 -0.00082 0.00000 -0.00351 -0.00340 1.75797 A21 1.66824 0.00018 0.00000 0.01339 0.01330 1.68154 A22 2.08786 0.00054 0.00000 -0.00661 -0.00660 2.08126 A23 2.06963 -0.00019 0.00000 0.00400 0.00364 2.07327 A24 1.99695 -0.00027 0.00000 -0.01267 -0.01273 1.98422 A25 1.76316 -0.00022 0.00000 0.01345 0.01327 1.77643 A26 1.66536 0.00036 0.00000 0.01291 0.01289 1.67825 A27 1.74841 0.00007 0.00000 0.00831 0.00843 1.75684 A28 2.07296 -0.00025 0.00000 0.00291 0.00260 2.07556 A29 2.08915 0.00044 0.00000 -0.00954 -0.00963 2.07952 A30 1.99725 -0.00031 0.00000 -0.01138 -0.01157 1.98568 D1 -0.29645 -0.00025 0.00000 -0.02000 -0.01989 -0.31634 D2 -2.89720 0.00014 0.00000 0.02137 0.02131 -2.87588 D3 1.59750 -0.00022 0.00000 -0.00242 -0.00245 1.59505 D4 -3.12344 0.00026 0.00000 0.01487 0.01498 -3.10845 D5 0.55900 0.00065 0.00000 0.05624 0.05619 0.61519 D6 -1.22949 0.00030 0.00000 0.03245 0.03242 -1.19706 D7 2.90405 -0.00025 0.00000 -0.02966 -0.02961 2.87445 D8 0.31140 -0.00021 0.00000 0.01014 0.01007 0.32148 D9 -1.59185 0.00005 0.00000 -0.00090 -0.00088 -1.59273 D10 -0.55211 -0.00078 0.00000 -0.06475 -0.06472 -0.61683 D11 3.13842 -0.00074 0.00000 -0.02495 -0.02504 3.11339 D12 1.23517 -0.00047 0.00000 -0.03599 -0.03599 1.19918 D13 0.97647 -0.00079 0.00000 -0.01485 -0.01495 0.96152 D14 -1.13072 -0.00058 0.00000 -0.02458 -0.02467 -1.15539 D15 3.12699 -0.00037 0.00000 -0.01759 -0.01764 3.10936 D16 3.12773 -0.00046 0.00000 -0.01904 -0.01906 3.10868 D17 1.02054 -0.00025 0.00000 -0.02877 -0.02878 0.99176 D18 -1.00493 -0.00004 0.00000 -0.02178 -0.02175 -1.02668 D19 -1.12978 -0.00068 0.00000 -0.02534 -0.02541 -1.15519 D20 3.04621 -0.00047 0.00000 -0.03507 -0.03513 3.01108 D21 1.02075 -0.00025 0.00000 -0.02808 -0.02810 0.99264 D22 -0.98622 0.00080 0.00000 0.02269 0.02269 -0.96353 D23 -3.13778 0.00035 0.00000 0.02441 0.02441 -3.11338 D24 1.11694 0.00075 0.00000 0.03476 0.03484 1.15179 D25 1.11725 0.00071 0.00000 0.03362 0.03368 1.15093 D26 -1.03431 0.00026 0.00000 0.03534 0.03540 -0.99892 D27 -3.06277 0.00066 0.00000 0.04568 0.04583 -3.01694 D28 -3.13793 0.00034 0.00000 0.02282 0.02280 -3.11513 D29 0.99370 -0.00011 0.00000 0.02454 0.02452 1.01821 D30 -1.03477 0.00029 0.00000 0.03489 0.03496 -0.99981 D31 -1.59541 0.00029 0.00000 0.00299 0.00300 -1.59241 D32 0.31055 -0.00021 0.00000 0.00859 0.00854 0.31909 D33 2.89986 -0.00013 0.00000 -0.02530 -0.02529 2.87457 D34 1.23292 -0.00025 0.00000 -0.03383 -0.03383 1.19909 D35 3.13888 -0.00074 0.00000 -0.02823 -0.02829 3.11059 D36 -0.55500 -0.00066 0.00000 -0.06212 -0.06211 -0.61711 D37 1.59820 -0.00008 0.00000 -0.00499 -0.00503 1.59317 D38 -2.89576 0.00014 0.00000 0.01938 0.01932 -2.87643 D39 -0.29656 -0.00019 0.00000 -0.02030 -0.02021 -0.31677 D40 -1.23012 0.00046 0.00000 0.03185 0.03182 -1.19830 D41 0.55911 0.00068 0.00000 0.05623 0.05617 0.61528 D42 -3.12487 0.00035 0.00000 0.01655 0.01664 -3.10824 Item Value Threshold Converged? Maximum Force 0.002954 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.056576 0.001800 NO RMS Displacement 0.017648 0.001200 NO Predicted change in Energy=-5.339373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019693 0.486100 -0.178952 2 1 0 0.027720 1.558536 -0.263447 3 6 0 1.219018 -0.161323 0.086841 4 1 0 2.144267 0.359135 -0.087842 5 1 0 1.282349 -1.222194 -0.068367 6 6 0 -1.191154 -0.145775 0.073682 7 1 0 -1.263448 -1.205844 -0.084875 8 1 0 -2.109605 0.382123 -0.114316 9 6 0 -0.006217 -0.870758 2.362372 10 1 0 -0.014648 -1.943282 2.445620 11 6 0 -1.205292 -0.222070 2.095721 12 1 0 -2.132718 -0.738951 2.270102 13 1 0 -1.266012 0.838750 2.254143 14 6 0 1.204989 -0.239878 2.111503 15 1 0 1.280919 0.819965 2.268434 16 1 0 2.121393 -0.772404 2.296360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.388591 2.121275 0.000000 4 H 2.130314 2.439092 1.075861 0.000000 5 H 2.127158 3.056895 1.074033 1.801079 0.000000 6 C 1.388971 2.122260 2.410258 3.377286 2.701310 7 H 2.125553 3.056272 2.698731 3.749892 2.545903 8 H 2.132815 2.444248 3.378688 4.254017 3.752506 9 C 2.880983 3.577366 2.680027 3.484361 2.773518 10 H 3.576515 4.427592 3.203303 4.047279 2.919298 11 C 2.678849 3.202585 3.149059 4.040457 3.445560 12 H 3.483029 4.045344 4.041586 5.005826 4.167091 13 H 2.774410 2.920632 3.445681 4.164724 4.016925 14 C 2.679208 3.203224 2.026234 2.465396 2.392230 15 H 2.773419 2.920002 2.392929 2.551425 3.103394 16 H 3.482549 4.045906 2.463671 2.639189 2.549165 6 7 8 9 10 6 C 0.000000 7 H 1.074296 0.000000 8 H 1.075905 1.799579 0.000000 9 C 2.677271 2.771629 3.482518 0.000000 10 H 3.200201 2.916628 4.043467 1.075783 0.000000 11 C 2.023527 2.392946 2.463147 1.389129 2.121941 12 H 2.462247 2.553338 2.634917 2.132578 2.442834 13 H 2.393596 3.106666 2.555338 2.126315 3.056514 14 C 3.146914 3.442433 4.040753 1.388512 2.121493 15 H 3.443941 4.014444 4.167116 2.126990 3.057028 16 H 4.038060 4.161166 5.004562 2.130906 2.440473 11 12 13 14 15 11 C 0.000000 12 H 1.075961 0.000000 13 H 1.074302 1.800160 0.000000 14 C 2.410398 3.378537 2.699931 0.000000 15 H 2.701280 3.752751 2.547040 1.074086 0.000000 16 H 3.377863 4.254324 3.751282 1.075897 1.800782 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 1.413106 -0.013091 -0.279608 2 1 0 1.805817 -0.016742 -1.281150 3 6 0 0.991470 1.196356 0.256718 4 1 0 1.325942 2.113754 -0.194929 5 1 0 0.832675 1.267596 1.316556 6 6 0 0.966712 -1.213775 0.257356 7 1 0 0.808998 -1.278196 1.318058 8 1 0 1.284059 -2.140052 -0.188597 9 6 0 -1.412947 0.012806 0.279693 10 1 0 -1.804498 0.016036 1.281684 11 6 0 -0.990119 -1.196416 -0.257595 12 1 0 -1.323301 -2.116029 0.190728 13 1 0 -0.834367 -1.264996 -1.318332 14 6 0 -0.968525 1.213885 -0.256834 15 1 0 -0.809258 1.281920 -1.316865 16 1 0 -1.284248 2.138113 0.194470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952205 4.0235280 2.4699838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7092910398 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000038 0.002442 -0.002785 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619304002 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0017 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 0.000306326 -0.000097330 -0.000233518 2 1 -0.000047187 -0.000007745 -0.000060391 3 6 0.000057243 -0.000116272 -0.000030372 4 1 0.000049004 0.000153609 0.000353728 5 1 -0.000071628 -0.000035333 -0.000301050 6 6 -0.000677245 -0.000942572 0.000532454 7 1 0.000014534 -0.000007149 -0.000117076 8 1 0.000202612 0.000518405 0.000299335 9 6 0.000192876 0.000161485 0.000271684 10 1 0.000017459 0.000002482 0.000060166 11 6 -0.000472900 0.000754935 -0.000771284 12 1 0.000206698 -0.000394494 -0.000208436 13 1 0.000035927 -0.000026114 0.000125990 14 6 0.000329748 0.000231596 0.000068349 15 1 -0.000098224 0.000024264 0.000252198 16 1 -0.000045244 -0.000219768 -0.000241778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942572 RMS 0.000309986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546669 RMS 0.000144468 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06947 0.00999 0.01264 0.01438 0.01546 Eigenvalues --- 0.01850 0.02742 0.03351 0.03726 0.03894 Eigenvalues --- 0.04171 0.04389 0.05643 0.05765 0.05948 Eigenvalues --- 0.06051 0.06268 0.06684 0.06789 0.07502 Eigenvalues --- 0.07754 0.08608 0.11295 0.12958 0.13008 Eigenvalues --- 0.14047 0.15264 0.18102 0.31296 0.40280 Eigenvalues --- 0.40409 0.40585 0.40696 0.40789 0.40809 Eigenvalues --- 0.40820 0.40848 0.41029 0.41032 0.43109 Eigenvalues --- 0.45324 0.50560 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R11 R12 1 0.55832 -0.53115 -0.16458 -0.16204 0.16004 R2 D35 D32 D11 D4 1 0.15894 -0.15594 -0.14119 -0.14039 -0.14035 RFO step: Lambda0=3.621610262D-06 Lambda=-4.20767094D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00401035 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00000 0.00000 0.00012 0.00012 2.03307 R2 2.62406 0.00005 0.00000 0.00116 0.00115 2.62521 R3 2.62478 0.00040 0.00000 0.00062 0.00063 2.62540 R4 2.03308 0.00006 0.00000 0.00016 0.00016 2.03325 R5 2.02963 0.00007 0.00000 0.00049 0.00049 2.03012 R6 3.82903 0.00008 0.00000 -0.01211 -0.01211 3.81692 R7 2.03013 0.00002 0.00000 0.00007 0.00007 2.03019 R8 2.03317 0.00003 0.00000 0.00027 0.00027 2.03343 R9 3.82391 -0.00055 0.00000 -0.00641 -0.00641 3.81750 R10 2.03293 0.00000 0.00000 0.00012 0.00012 2.03306 R11 2.62507 0.00031 0.00000 0.00029 0.00029 2.62536 R12 2.62391 0.00002 0.00000 0.00135 0.00135 2.62525 R13 2.03327 -0.00002 0.00000 0.00010 0.00010 2.03338 R14 2.03014 -0.00001 0.00000 -0.00003 -0.00003 2.03011 R15 2.02973 0.00005 0.00000 0.00038 0.00038 2.03011 R16 2.03315 0.00003 0.00000 0.00011 0.00011 2.03326 A1 2.06392 0.00001 0.00000 -0.00078 -0.00078 2.06314 A2 2.06496 -0.00011 0.00000 -0.00252 -0.00252 2.06244 A3 2.10136 0.00008 0.00000 0.00161 0.00161 2.10296 A4 2.07849 0.00012 0.00000 0.00008 0.00008 2.07857 A5 2.07579 -0.00015 0.00000 -0.00306 -0.00308 2.07271 A6 1.77558 -0.00002 0.00000 0.00178 0.00178 1.77736 A7 1.98631 0.00005 0.00000 0.00010 0.00011 1.98641 A8 1.75885 -0.00026 0.00000 -0.00435 -0.00434 1.75451 A9 1.67751 0.00024 0.00000 0.00781 0.00782 1.68533 A10 2.07227 -0.00002 0.00000 0.00263 0.00263 2.07490 A11 2.08196 -0.00009 0.00000 -0.00464 -0.00465 2.07731 A12 1.77726 -0.00011 0.00000 0.00047 0.00047 1.77772 A13 1.98332 0.00017 0.00000 0.00265 0.00266 1.98598 A14 1.68083 0.00020 0.00000 0.00193 0.00192 1.68275 A15 1.75905 -0.00017 0.00000 -0.00322 -0.00323 1.75582 A16 2.06423 -0.00007 0.00000 -0.00175 -0.00175 2.06247 A17 2.06439 -0.00002 0.00000 -0.00118 -0.00118 2.06321 A18 2.10146 0.00007 0.00000 0.00127 0.00126 2.10272 A19 1.77562 0.00008 0.00000 0.00216 0.00216 1.77778 A20 1.75797 -0.00022 0.00000 -0.00234 -0.00234 1.75563 A21 1.68154 0.00017 0.00000 0.00175 0.00174 1.68328 A22 2.08126 -0.00008 0.00000 -0.00466 -0.00466 2.07660 A23 2.07327 -0.00009 0.00000 0.00149 0.00149 2.07476 A24 1.98422 0.00016 0.00000 0.00241 0.00242 1.98663 A25 1.77643 -0.00011 0.00000 0.00155 0.00155 1.77798 A26 1.67825 0.00018 0.00000 0.00678 0.00679 1.68504 A27 1.75684 -0.00007 0.00000 -0.00176 -0.00176 1.75508 A28 2.07556 -0.00011 0.00000 -0.00281 -0.00282 2.07273 A29 2.07952 0.00004 0.00000 -0.00156 -0.00156 2.07796 A30 1.98568 0.00008 0.00000 0.00082 0.00082 1.98649 D1 -0.31634 0.00016 0.00000 0.00008 0.00008 -0.31626 D2 -2.87588 0.00010 0.00000 0.00537 0.00537 -2.87052 D3 1.59505 -0.00012 0.00000 -0.00400 -0.00400 1.59105 D4 -3.10845 0.00025 0.00000 0.00596 0.00596 -3.10250 D5 0.61519 0.00019 0.00000 0.01125 0.01124 0.62643 D6 -1.19706 -0.00003 0.00000 0.00188 0.00188 -1.19518 D7 2.87445 0.00000 0.00000 -0.00230 -0.00230 2.87215 D8 0.32148 -0.00016 0.00000 -0.00436 -0.00436 0.31712 D9 -1.59273 0.00017 0.00000 0.00122 0.00122 -1.59151 D10 -0.61683 -0.00007 0.00000 -0.00784 -0.00784 -0.62466 D11 3.11339 -0.00023 0.00000 -0.00990 -0.00990 3.10349 D12 1.19918 0.00010 0.00000 -0.00431 -0.00432 1.19487 D13 0.96152 -0.00010 0.00000 -0.00128 -0.00127 0.96025 D14 -1.15539 -0.00001 0.00000 -0.00082 -0.00082 -1.15621 D15 3.10936 -0.00012 0.00000 -0.00307 -0.00307 3.10629 D16 3.10868 -0.00007 0.00000 -0.00216 -0.00216 3.10652 D17 0.99176 0.00002 0.00000 -0.00170 -0.00170 0.99006 D18 -1.02668 -0.00010 0.00000 -0.00395 -0.00395 -1.03063 D19 -1.15519 0.00000 0.00000 -0.00092 -0.00092 -1.15611 D20 3.01108 0.00009 0.00000 -0.00046 -0.00047 3.01061 D21 0.99264 -0.00003 0.00000 -0.00271 -0.00272 0.98993 D22 -0.96353 0.00000 0.00000 0.00427 0.00427 -0.95926 D23 -3.11338 0.00013 0.00000 0.00941 0.00941 -3.10397 D24 1.15179 -0.00003 0.00000 0.00694 0.00694 1.15873 D25 1.15093 0.00001 0.00000 0.00776 0.00776 1.15869 D26 -0.99892 0.00014 0.00000 0.01290 0.01290 -0.98601 D27 -3.01694 -0.00002 0.00000 0.01043 0.01044 -3.00650 D28 -3.11513 0.00020 0.00000 0.01034 0.01034 -3.10479 D29 1.01821 0.00034 0.00000 0.01548 0.01548 1.03369 D30 -0.99981 0.00018 0.00000 0.01301 0.01301 -0.98680 D31 -1.59241 0.00020 0.00000 0.00078 0.00078 -1.59163 D32 0.31909 -0.00005 0.00000 -0.00258 -0.00258 0.31651 D33 2.87457 -0.00002 0.00000 -0.00316 -0.00317 2.87140 D34 1.19909 0.00014 0.00000 -0.00474 -0.00475 1.19435 D35 3.11059 -0.00011 0.00000 -0.00811 -0.00811 3.10248 D36 -0.61711 -0.00008 0.00000 -0.00869 -0.00869 -0.62581 D37 1.59317 0.00001 0.00000 -0.00230 -0.00230 1.59087 D38 -2.87643 0.00011 0.00000 0.00578 0.00577 -2.87066 D39 -0.31677 0.00015 0.00000 -0.00053 -0.00053 -0.31730 D40 -1.19830 0.00008 0.00000 0.00334 0.00334 -1.19496 D41 0.61528 0.00018 0.00000 0.01142 0.01141 0.62669 D42 -3.10824 0.00022 0.00000 0.00511 0.00511 -3.10312 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.013259 0.001800 NO RMS Displacement 0.004009 0.001200 NO Predicted change in Energy=-1.927732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020000 0.482754 -0.179528 2 1 0 0.027677 1.555314 -0.263282 3 6 0 1.219864 -0.163471 0.089917 4 1 0 2.145083 0.358333 -0.081411 5 1 0 1.283498 -1.223667 -0.071440 6 6 0 -1.192214 -0.146589 0.074691 7 1 0 -1.270464 -1.206055 -0.085300 8 1 0 -2.107167 0.388932 -0.109575 9 6 0 -0.005453 -0.867380 2.363059 10 1 0 -0.013472 -1.939922 2.446956 11 6 0 -1.205595 -0.221593 2.093389 12 1 0 -2.129628 -0.745313 2.265703 13 1 0 -1.271448 0.838724 2.253022 14 6 0 1.206328 -0.237578 2.108340 15 1 0 1.282378 0.821707 2.270287 16 1 0 2.121867 -0.772066 2.292153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389201 2.121386 0.000000 4 H 2.130983 2.439108 1.075948 0.000000 5 H 2.126025 3.055589 1.074291 1.801430 0.000000 6 C 1.389303 2.121045 2.412185 3.378885 2.703813 7 H 2.127498 3.056469 2.705442 3.756765 2.554061 8 H 2.130384 2.437546 3.378473 4.252453 3.754802 9 C 2.878933 3.573263 2.676576 3.478880 2.777611 10 H 3.573359 4.423094 3.198832 4.041531 2.921895 11 C 2.676629 3.198790 3.146447 4.036472 3.447640 12 H 3.479684 4.042600 4.036295 5.000013 4.164192 13 H 2.777023 2.921132 3.448195 4.165698 4.022976 14 C 2.675928 3.198166 2.019828 2.455886 2.393693 15 H 2.776704 2.920861 2.393428 2.547442 3.109219 16 H 3.478739 4.041358 2.456387 2.629095 2.548211 6 7 8 9 10 6 C 0.000000 7 H 1.074332 0.000000 8 H 1.076046 1.801289 0.000000 9 C 2.676671 2.776583 3.479862 0.000000 10 H 3.198925 2.920772 4.042644 1.075849 0.000000 11 C 2.020135 2.391664 2.457361 1.389281 2.121043 12 H 2.457183 2.545125 2.632292 2.129906 2.436814 13 H 2.392121 3.106263 2.546096 2.127356 3.056303 14 C 3.145951 3.447390 4.036199 1.389225 2.121450 15 H 3.447005 4.022140 4.164139 2.126060 3.055656 16 H 4.036272 4.165157 5.000094 2.130634 2.438755 11 12 13 14 15 11 C 0.000000 12 H 1.076017 0.000000 13 H 1.074287 1.801612 0.000000 14 C 2.412022 3.378041 2.705315 0.000000 15 H 2.703660 3.754645 2.553941 1.074288 0.000000 16 H 3.378539 4.251661 3.756429 1.075954 1.801480 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 1.412283 -0.002726 -0.277974 2 1 0 1.803144 -0.003711 -1.280314 3 6 0 0.979430 1.204113 0.256870 4 1 0 1.303919 2.123968 -0.197261 5 1 0 0.827468 1.274264 1.318043 6 6 0 0.974401 -1.208067 0.256417 7 1 0 0.819903 -1.279786 1.317160 8 1 0 1.296562 -2.128478 -0.198478 9 6 0 -1.412473 0.003105 0.277880 10 1 0 -1.803469 0.003749 1.280163 11 6 0 -0.979535 -1.204010 -0.256480 12 1 0 -1.305510 -2.122658 0.199195 13 1 0 -0.825910 -1.276395 -1.317258 14 6 0 -0.973984 1.208005 -0.256805 15 1 0 -0.821433 1.277542 -1.317930 16 1 0 -1.295407 2.128991 0.197231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913369 4.0346332 2.4722996 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7762293535 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000060 -0.000104 -0.003596 Ang= -0.41 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320836 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0017 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 -0.000176941 0.000245429 -0.000005892 2 1 0.000020840 0.000009962 -0.000021977 3 6 -0.000033461 -0.000192541 0.000059834 4 1 -0.000061049 0.000099484 -0.000081150 5 1 0.000137884 -0.000029310 0.000189156 6 6 -0.000001855 -0.000105127 -0.000131899 7 1 0.000046368 0.000054155 -0.000027341 8 1 0.000053626 0.000032327 0.000056370 9 6 -0.000135118 -0.000184110 -0.000113982 10 1 0.000030515 -0.000009122 0.000024757 11 6 0.000003585 -0.000004292 0.000166515 12 1 -0.000016991 0.000041547 -0.000036754 13 1 -0.000006132 -0.000030092 -0.000008907 14 6 0.000015185 0.000109035 0.000080122 15 1 0.000143846 0.000024792 -0.000175025 16 1 -0.000020301 -0.000062136 0.000026172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245429 RMS 0.000094203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155429 RMS 0.000056693 Search for a saddle point. Step number 6 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07013 0.00859 0.01107 0.01438 0.01551 Eigenvalues --- 0.01937 0.02749 0.03354 0.03886 0.03981 Eigenvalues --- 0.04192 0.04335 0.05690 0.05805 0.05957 Eigenvalues --- 0.06051 0.06362 0.06689 0.06804 0.07508 Eigenvalues --- 0.07754 0.08648 0.11287 0.12938 0.12990 Eigenvalues --- 0.14031 0.15307 0.18089 0.31303 0.40279 Eigenvalues --- 0.40409 0.40585 0.40696 0.40789 0.40809 Eigenvalues --- 0.40820 0.40848 0.41031 0.41032 0.43109 Eigenvalues --- 0.45324 0.50559 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R11 R12 1 0.55071 -0.53836 -0.16420 -0.16152 0.16118 D35 R2 D11 D32 D8 1 -0.16017 0.16011 -0.14607 -0.14210 -0.14009 RFO step: Lambda0=2.122260797D-07 Lambda=-5.21882693D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157960 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00002 0.00002 2.03309 R2 2.62521 0.00015 0.00000 0.00041 0.00041 2.62562 R3 2.62540 -0.00005 0.00000 -0.00003 -0.00003 2.62537 R4 2.03325 0.00001 0.00000 0.00016 0.00016 2.03341 R5 2.03012 0.00001 0.00000 -0.00010 -0.00010 2.03002 R6 3.81692 -0.00009 0.00000 -0.00045 -0.00045 3.81647 R7 2.03019 -0.00005 0.00000 -0.00017 -0.00017 2.03003 R8 2.03343 -0.00004 0.00000 -0.00008 -0.00008 2.03336 R9 3.81750 0.00005 0.00000 -0.00165 -0.00165 3.81585 R10 2.03306 0.00001 0.00000 0.00005 0.00005 2.03311 R11 2.62536 0.00003 0.00000 0.00002 0.00002 2.62538 R12 2.62525 0.00016 0.00000 0.00035 0.00035 2.62560 R13 2.03338 -0.00001 0.00000 -0.00001 -0.00001 2.03337 R14 2.03011 -0.00003 0.00000 -0.00007 -0.00007 2.03004 R15 2.03011 0.00001 0.00000 -0.00007 -0.00007 2.03004 R16 2.03326 0.00002 0.00000 0.00017 0.00017 2.03343 A1 2.06314 -0.00001 0.00000 -0.00072 -0.00072 2.06242 A2 2.06244 0.00009 0.00000 0.00054 0.00054 2.06298 A3 2.10296 -0.00008 0.00000 0.00028 0.00028 2.10324 A4 2.07857 -0.00011 0.00000 -0.00251 -0.00251 2.07606 A5 2.07271 0.00013 0.00000 0.00306 0.00306 2.07577 A6 1.77736 0.00005 0.00000 0.00039 0.00039 1.77775 A7 1.98641 0.00001 0.00000 -0.00008 -0.00008 1.98634 A8 1.75451 0.00004 0.00000 0.00165 0.00165 1.75616 A9 1.68533 -0.00014 0.00000 -0.00285 -0.00285 1.68248 A10 2.07490 -0.00001 0.00000 -0.00055 -0.00055 2.07435 A11 2.07731 -0.00003 0.00000 -0.00082 -0.00082 2.07649 A12 1.77772 0.00005 0.00000 0.00048 0.00048 1.77820 A13 1.98598 0.00004 0.00000 0.00055 0.00055 1.98653 A14 1.68275 -0.00002 0.00000 0.00134 0.00134 1.68408 A15 1.75582 -0.00001 0.00000 -0.00030 -0.00030 1.75551 A16 2.06247 0.00006 0.00000 0.00033 0.00033 2.06280 A17 2.06321 -0.00003 0.00000 -0.00081 -0.00082 2.06240 A18 2.10272 -0.00002 0.00000 0.00083 0.00083 2.10356 A19 1.77778 0.00000 0.00000 0.00015 0.00015 1.77792 A20 1.75563 0.00000 0.00000 -0.00026 -0.00026 1.75537 A21 1.68328 -0.00003 0.00000 0.00059 0.00059 1.68387 A22 2.07660 0.00002 0.00000 -0.00003 -0.00003 2.07657 A23 2.07476 0.00001 0.00000 -0.00003 -0.00003 2.07473 A24 1.98663 -0.00001 0.00000 -0.00020 -0.00020 1.98644 A25 1.77798 -0.00003 0.00000 -0.00056 -0.00055 1.77742 A26 1.68504 -0.00011 0.00000 -0.00268 -0.00268 1.68236 A27 1.75508 0.00003 0.00000 0.00080 0.00080 1.75588 A28 2.07273 0.00012 0.00000 0.00325 0.00325 2.07598 A29 2.07796 -0.00004 0.00000 -0.00154 -0.00154 2.07642 A30 1.98649 -0.00002 0.00000 -0.00032 -0.00032 1.98617 D1 -0.31626 -0.00004 0.00000 -0.00020 -0.00020 -0.31646 D2 -2.87052 -0.00009 0.00000 -0.00105 -0.00105 -2.87157 D3 1.59105 0.00000 0.00000 0.00103 0.00103 1.59208 D4 -3.10250 -0.00006 0.00000 -0.00059 -0.00059 -3.10309 D5 0.62643 -0.00011 0.00000 -0.00144 -0.00145 0.62499 D6 -1.19518 -0.00002 0.00000 0.00063 0.00063 -1.19455 D7 2.87215 -0.00005 0.00000 -0.00276 -0.00276 2.86939 D8 0.31712 -0.00005 0.00000 -0.00145 -0.00145 0.31566 D9 -1.59151 -0.00005 0.00000 -0.00106 -0.00106 -1.59257 D10 -0.62466 -0.00005 0.00000 -0.00261 -0.00261 -0.62728 D11 3.10349 -0.00004 0.00000 -0.00131 -0.00131 3.10218 D12 1.19487 -0.00005 0.00000 -0.00091 -0.00091 1.19395 D13 0.96025 0.00007 0.00000 -0.00051 -0.00051 0.95974 D14 -1.15621 -0.00001 0.00000 -0.00295 -0.00295 -1.15916 D15 3.10629 0.00003 0.00000 -0.00208 -0.00208 3.10421 D16 3.10652 -0.00001 0.00000 -0.00248 -0.00248 3.10404 D17 0.99006 -0.00009 0.00000 -0.00491 -0.00491 0.98515 D18 -1.03063 -0.00005 0.00000 -0.00404 -0.00404 -1.03467 D19 -1.15611 -0.00003 0.00000 -0.00294 -0.00294 -1.15906 D20 3.01061 -0.00012 0.00000 -0.00538 -0.00538 3.00524 D21 0.98993 -0.00008 0.00000 -0.00451 -0.00451 0.98542 D22 -0.95926 -0.00001 0.00000 0.00089 0.00089 -0.95837 D23 -3.10397 -0.00003 0.00000 0.00097 0.00097 -3.10300 D24 1.15873 -0.00001 0.00000 0.00108 0.00108 1.15980 D25 1.15869 -0.00002 0.00000 0.00085 0.00085 1.15955 D26 -0.98601 -0.00004 0.00000 0.00094 0.00094 -0.98508 D27 -3.00650 -0.00002 0.00000 0.00104 0.00104 -3.00546 D28 -3.10479 0.00001 0.00000 0.00171 0.00171 -3.10307 D29 1.03369 -0.00001 0.00000 0.00180 0.00180 1.03549 D30 -0.98680 0.00001 0.00000 0.00190 0.00190 -0.98489 D31 -1.59163 -0.00005 0.00000 -0.00107 -0.00107 -1.59270 D32 0.31651 -0.00004 0.00000 -0.00131 -0.00131 0.31520 D33 2.87140 -0.00002 0.00000 -0.00185 -0.00185 2.86955 D34 1.19435 -0.00003 0.00000 -0.00016 -0.00016 1.19418 D35 3.10248 -0.00003 0.00000 -0.00040 -0.00040 3.10209 D36 -0.62581 0.00000 0.00000 -0.00094 -0.00094 -0.62675 D37 1.59087 0.00001 0.00000 0.00134 0.00134 1.59221 D38 -2.87066 -0.00009 0.00000 -0.00105 -0.00105 -2.87171 D39 -0.31730 0.00001 0.00000 0.00138 0.00138 -0.31592 D40 -1.19496 -0.00002 0.00000 0.00021 0.00021 -1.19475 D41 0.62669 -0.00012 0.00000 -0.00218 -0.00218 0.62451 D42 -3.10312 -0.00002 0.00000 0.00024 0.00024 -3.10288 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006627 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-2.503066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019579 0.482520 -0.179467 2 1 0 0.027999 1.555007 -0.264238 3 6 0 1.219704 -0.163522 0.090368 4 1 0 2.143575 0.360229 -0.082813 5 1 0 1.286122 -1.223956 -0.067933 6 6 0 -1.192737 -0.146404 0.075211 7 1 0 -1.271308 -1.205498 -0.086488 8 1 0 -2.107074 0.390257 -0.108554 9 6 0 -0.005728 -0.867172 2.362759 10 1 0 -0.013042 -1.939680 2.447493 11 6 0 -1.206164 -0.221945 2.093015 12 1 0 -2.129929 -0.746283 2.264861 13 1 0 -1.272776 0.838150 2.253555 14 6 0 1.206496 -0.237612 2.108554 15 1 0 1.285530 0.821849 2.267646 16 1 0 2.121008 -0.773811 2.293013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.389418 2.121144 0.000000 4 H 2.129708 2.436406 1.076032 0.000000 5 H 2.128059 3.056803 1.074239 1.801412 0.000000 6 C 1.389286 2.121372 2.412549 3.378258 2.706723 7 H 2.127073 3.056171 2.705945 3.756720 2.557565 8 H 2.129834 2.437091 3.378416 4.250833 3.757807 9 C 2.878406 3.573402 2.675924 3.479489 2.775687 10 H 3.573379 4.423573 3.198505 4.042651 2.920181 11 C 2.676357 3.199587 3.146243 4.036571 3.447494 12 H 3.479235 4.043381 4.035848 4.999878 4.164073 13 H 2.777813 2.923214 3.448939 4.166351 4.023624 14 C 2.676267 3.198825 2.019588 2.457157 2.390881 15 H 2.775993 2.920504 2.390780 2.544405 3.104875 16 H 3.479588 4.042724 2.456918 2.632699 2.544353 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076005 1.801507 0.000000 9 C 2.676074 2.777583 3.479105 0.000000 10 H 3.199256 2.922895 4.043136 1.075875 0.000000 11 C 2.019262 2.392039 2.456285 1.389290 2.121275 12 H 2.456166 2.544985 2.631605 2.129889 2.436957 13 H 2.391848 3.106815 2.544842 2.127312 3.056286 14 C 3.146287 3.448844 4.036029 1.389408 2.121129 15 H 3.447621 4.023618 4.164416 2.128188 3.056906 16 H 4.036482 4.166076 4.999926 2.129927 2.436654 11 12 13 14 15 11 C 0.000000 12 H 1.076012 0.000000 13 H 1.074249 1.801462 0.000000 14 C 2.412761 3.378595 2.706489 0.000000 15 H 2.707128 3.758244 2.558397 1.074251 0.000000 16 H 3.378555 4.251119 3.757359 1.076042 1.801333 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 1.412322 0.000177 -0.277291 2 1 0 1.804488 0.000821 -1.279134 3 6 0 0.976299 1.206304 0.257148 4 1 0 1.301238 2.125514 -0.198167 5 1 0 0.820845 1.278894 1.317598 6 6 0 0.976603 -1.206245 0.256385 7 1 0 0.823636 -1.278669 1.317213 8 1 0 1.300811 -2.125318 -0.199664 9 6 0 -1.412158 -0.000111 0.277269 10 1 0 -1.804285 0.000352 1.279139 11 6 0 -0.976460 -1.206542 -0.256414 12 1 0 -1.300292 -2.125650 0.199849 13 1 0 -0.823248 -1.279310 -1.317188 14 6 0 -0.976707 1.206219 -0.257151 15 1 0 -0.821136 1.279086 -1.317577 16 1 0 -1.301444 2.125468 0.198253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900392 4.0361534 2.4722019 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7759412210 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 0.000165 -0.001107 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321548 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0017 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 0.000210527 -0.000073883 0.000035877 2 1 -0.000015778 -0.000012100 -0.000008243 3 6 -0.000042603 0.000112677 -0.000171165 4 1 0.000034223 -0.000047532 0.000070749 5 1 -0.000081104 0.000024186 -0.000100141 6 6 -0.000049442 0.000018210 -0.000076531 7 1 -0.000027554 -0.000015810 0.000065906 8 1 -0.000027289 -0.000034303 0.000000689 9 6 0.000205496 0.000058238 0.000067130 10 1 -0.000007327 0.000017930 0.000002181 11 6 -0.000033934 -0.000004970 -0.000005966 12 1 -0.000009902 0.000025929 0.000012070 13 1 0.000005722 0.000006519 -0.000039103 14 6 -0.000051848 -0.000065424 0.000075536 15 1 -0.000108459 -0.000032203 0.000115201 16 1 -0.000000729 0.000022535 -0.000044190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210527 RMS 0.000069570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167401 RMS 0.000044155 Search for a saddle point. Step number 7 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07087 0.00756 0.01060 0.01438 0.01556 Eigenvalues --- 0.01897 0.02766 0.03346 0.03885 0.04136 Eigenvalues --- 0.04292 0.04622 0.05790 0.05909 0.06000 Eigenvalues --- 0.06047 0.06617 0.06717 0.07037 0.07630 Eigenvalues --- 0.07755 0.08845 0.11475 0.12941 0.13086 Eigenvalues --- 0.14029 0.15291 0.18126 0.31598 0.40282 Eigenvalues --- 0.40412 0.40587 0.40696 0.40790 0.40810 Eigenvalues --- 0.40820 0.40849 0.41030 0.41039 0.43130 Eigenvalues --- 0.45326 0.50622 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R11 R12 1 0.56033 -0.52431 -0.16358 -0.16057 0.15942 R2 D35 D4 D11 D32 1 0.15814 -0.15346 -0.13650 -0.13596 -0.13558 RFO step: Lambda0=1.354530375D-07 Lambda=-1.93711736D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079276 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62562 -0.00014 0.00000 -0.00027 -0.00027 2.62535 R3 2.62537 0.00009 0.00000 0.00002 0.00002 2.62539 R4 2.03341 -0.00001 0.00000 -0.00007 -0.00007 2.03333 R5 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R6 3.81647 0.00014 0.00000 0.00135 0.00135 3.81782 R7 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R8 2.03336 0.00001 0.00000 -0.00001 -0.00001 2.03334 R9 3.81585 0.00004 0.00000 0.00196 0.00196 3.81781 R10 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R11 2.62538 0.00006 0.00000 0.00002 0.00002 2.62540 R12 2.62560 -0.00017 0.00000 -0.00025 -0.00025 2.62535 R13 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03334 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03003 R16 2.03343 -0.00002 0.00000 -0.00009 -0.00009 2.03333 A1 2.06242 0.00002 0.00000 0.00044 0.00044 2.06286 A2 2.06298 -0.00005 0.00000 -0.00008 -0.00008 2.06290 A3 2.10324 0.00003 0.00000 -0.00020 -0.00020 2.10304 A4 2.07606 0.00005 0.00000 0.00102 0.00102 2.07708 A5 2.07577 -0.00006 0.00000 -0.00103 -0.00103 2.07474 A6 1.77775 -0.00002 0.00000 -0.00022 -0.00022 1.77753 A7 1.98634 0.00000 0.00000 0.00017 0.00017 1.98651 A8 1.75616 -0.00003 0.00000 -0.00080 -0.00079 1.75537 A9 1.68248 0.00006 0.00000 0.00070 0.00070 1.68318 A10 2.07435 0.00003 0.00000 0.00037 0.00037 2.07472 A11 2.07649 0.00002 0.00000 0.00064 0.00064 2.07713 A12 1.77820 -0.00004 0.00000 -0.00048 -0.00048 1.77772 A13 1.98653 -0.00002 0.00000 -0.00011 -0.00011 1.98642 A14 1.68408 -0.00001 0.00000 -0.00092 -0.00092 1.68316 A15 1.75551 -0.00001 0.00000 -0.00022 -0.00022 1.75529 A16 2.06280 -0.00002 0.00000 0.00004 0.00004 2.06284 A17 2.06240 0.00003 0.00000 0.00048 0.00048 2.06288 A18 2.10356 -0.00002 0.00000 -0.00050 -0.00050 2.10306 A19 1.77792 0.00001 0.00000 -0.00025 -0.00025 1.77767 A20 1.75537 -0.00002 0.00000 -0.00014 -0.00014 1.75524 A21 1.68387 -0.00001 0.00000 -0.00062 -0.00062 1.68325 A22 2.07657 0.00001 0.00000 0.00048 0.00048 2.07705 A23 2.07473 0.00000 0.00000 0.00003 0.00003 2.07476 A24 1.98644 0.00000 0.00000 0.00004 0.00004 1.98647 A25 1.77742 0.00004 0.00000 0.00015 0.00015 1.77757 A26 1.68236 0.00005 0.00000 0.00089 0.00089 1.68325 A27 1.75588 -0.00003 0.00000 -0.00056 -0.00056 1.75532 A28 2.07598 -0.00007 0.00000 -0.00131 -0.00131 2.07467 A29 2.07642 0.00001 0.00000 0.00071 0.00071 2.07713 A30 1.98617 0.00003 0.00000 0.00032 0.00032 1.98649 D1 -0.31646 0.00004 0.00000 0.00067 0.00067 -0.31578 D2 -2.87157 0.00005 0.00000 0.00032 0.00032 -2.87125 D3 1.59208 0.00001 0.00000 -0.00001 -0.00001 1.59207 D4 -3.10309 0.00005 0.00000 0.00017 0.00017 -3.10291 D5 0.62499 0.00007 0.00000 -0.00018 -0.00018 0.62481 D6 -1.19455 0.00003 0.00000 -0.00051 -0.00051 -1.19506 D7 2.86939 0.00006 0.00000 0.00152 0.00152 2.87091 D8 0.31566 0.00000 0.00000 -0.00008 -0.00008 0.31558 D9 -1.59257 0.00003 0.00000 0.00024 0.00024 -1.59232 D10 -0.62728 0.00006 0.00000 0.00212 0.00212 -0.62516 D11 3.10218 0.00000 0.00000 0.00052 0.00052 3.10270 D12 1.19395 0.00003 0.00000 0.00085 0.00085 1.19480 D13 0.95974 -0.00002 0.00000 0.00020 0.00020 0.95994 D14 -1.15916 0.00003 0.00000 0.00126 0.00126 -1.15789 D15 3.10421 -0.00001 0.00000 0.00082 0.00082 3.10503 D16 3.10404 0.00001 0.00000 0.00093 0.00093 3.10498 D17 0.98515 0.00006 0.00000 0.00200 0.00200 0.98714 D18 -1.03467 0.00003 0.00000 0.00155 0.00155 -1.03312 D19 -1.15906 0.00002 0.00000 0.00112 0.00112 -1.15793 D20 3.00524 0.00008 0.00000 0.00219 0.00219 3.00742 D21 0.98542 0.00004 0.00000 0.00174 0.00174 0.98716 D22 -0.95837 -0.00001 0.00000 -0.00090 -0.00090 -0.95927 D23 -3.10300 -0.00001 0.00000 -0.00128 -0.00128 -3.10428 D24 1.15980 0.00000 0.00000 -0.00113 -0.00113 1.15868 D25 1.15955 0.00001 0.00000 -0.00093 -0.00093 1.15862 D26 -0.98508 0.00001 0.00000 -0.00131 -0.00131 -0.98639 D27 -3.00546 0.00002 0.00000 -0.00116 -0.00116 -3.00662 D28 -3.10307 -0.00001 0.00000 -0.00133 -0.00133 -3.10441 D29 1.03549 -0.00002 0.00000 -0.00172 -0.00172 1.03377 D30 -0.98489 -0.00001 0.00000 -0.00156 -0.00156 -0.98646 D31 -1.59270 0.00003 0.00000 0.00040 0.00040 -1.59230 D32 0.31520 0.00002 0.00000 0.00027 0.00027 0.31547 D33 2.86955 0.00004 0.00000 0.00129 0.00129 2.87084 D34 1.19418 0.00002 0.00000 0.00057 0.00057 1.19475 D35 3.10209 0.00002 0.00000 0.00044 0.00044 3.10252 D36 -0.62675 0.00003 0.00000 0.00146 0.00146 -0.62530 D37 1.59221 0.00001 0.00000 -0.00023 -0.00023 1.59198 D38 -2.87171 0.00007 0.00000 0.00046 0.00046 -2.87125 D39 -0.31592 0.00001 0.00000 0.00006 0.00006 -0.31586 D40 -1.19475 0.00003 0.00000 -0.00030 -0.00030 -1.19506 D41 0.62451 0.00009 0.00000 0.00038 0.00038 0.62489 D42 -3.10288 0.00003 0.00000 -0.00002 -0.00002 -3.10290 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002720 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-9.008278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019709 0.482819 -0.179563 2 1 0 0.027695 1.555315 -0.264083 3 6 0 1.219716 -0.163295 0.089889 4 1 0 2.144105 0.359792 -0.082302 5 1 0 1.285103 -1.223650 -0.069373 6 6 0 -1.192470 -0.146593 0.074613 7 1 0 -1.270592 -1.205910 -0.085877 8 1 0 -2.107297 0.389264 -0.109028 9 6 0 -0.005626 -0.867525 2.362948 10 1 0 -0.013320 -1.940027 2.447414 11 6 0 -1.205836 -0.221744 2.093470 12 1 0 -2.130053 -0.745245 2.265340 13 1 0 -1.271680 0.838527 2.253133 14 6 0 1.206372 -0.237811 2.108773 15 1 0 1.284094 0.821567 2.269016 16 1 0 2.121335 -0.773356 2.292609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389275 2.121280 0.000000 4 H 2.130177 2.437521 1.075994 0.000000 5 H 2.127300 3.056409 1.074241 1.801482 0.000000 6 C 1.389296 2.121323 2.412293 3.378429 2.705394 7 H 2.127313 3.056415 2.705471 3.756539 2.555810 8 H 2.130230 2.437603 3.378447 4.251588 3.756521 9 C 2.878963 3.573870 2.676602 3.479496 2.776507 10 H 3.573833 4.423947 3.199231 4.042661 2.921184 11 C 2.676760 3.199624 3.146594 4.036616 3.447678 12 H 3.479535 4.043072 4.036360 5.000095 4.164499 13 H 2.777088 2.922077 3.448235 4.165457 4.022903 14 C 2.676557 3.199222 2.020302 2.457088 2.392153 15 H 2.776501 2.921218 2.392214 2.545889 3.106602 16 H 3.479432 4.042612 2.457044 2.631492 2.545783 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075999 1.801442 0.000000 9 C 2.676717 2.776938 3.479541 0.000000 10 H 3.199529 2.921853 4.042986 1.075851 0.000000 11 C 2.020299 2.392139 2.457022 1.389300 2.121289 12 H 2.456975 2.545409 2.631587 2.130181 2.437461 13 H 2.392212 3.106556 2.545564 2.127337 3.056399 14 C 3.146517 3.448051 4.036368 1.389274 2.121288 15 H 3.447624 4.022761 4.164554 2.127259 3.056388 16 H 4.036539 4.165269 5.000088 2.130206 2.437588 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412310 3.378422 2.705566 0.000000 15 H 2.705378 3.756503 2.555880 1.074244 0.000000 16 H 3.378461 4.251569 3.756632 1.075994 1.801474 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 1.412439 -0.000449 -0.277712 2 1 0 1.804256 -0.000430 -1.279677 3 6 0 0.977394 1.205769 0.256946 4 1 0 1.301588 2.125350 -0.198062 5 1 0 0.823021 1.277402 1.317621 6 6 0 0.976541 -1.206523 0.256630 7 1 0 0.822436 -1.278408 1.317336 8 1 0 1.299906 -2.126237 -0.198712 9 6 0 -1.412442 0.000593 0.277692 10 1 0 -1.804208 0.000868 1.279677 11 6 0 -0.977471 -1.205825 -0.256638 12 1 0 -1.301476 -2.125234 0.198860 13 1 0 -0.823510 -1.277912 -1.317346 14 6 0 -0.976460 1.206484 -0.256938 15 1 0 -0.822104 1.277968 -1.317628 16 1 0 -1.299920 2.126334 0.198049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907651 4.0340698 2.4718458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7637668587 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000074 0.000240 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322460 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0017 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 -0.000012554 -0.000023994 -0.000008280 2 1 -0.000001896 -0.000003296 -0.000000875 3 6 -0.000002274 0.000015640 -0.000009484 4 1 0.000000060 0.000001195 0.000006609 5 1 0.000000723 0.000002979 -0.000007505 6 6 -0.000003313 0.000002991 -0.000004823 7 1 0.000006164 0.000005113 0.000000233 8 1 0.000008458 0.000006152 -0.000001001 9 6 -0.000012361 0.000017304 0.000000613 10 1 0.000002386 0.000002017 0.000001105 11 6 0.000004950 -0.000014014 0.000003222 12 1 0.000002430 0.000001112 0.000005582 13 1 0.000005448 -0.000001865 -0.000004221 14 6 0.000000263 -0.000004332 0.000021385 15 1 0.000004558 -0.000002459 0.000000934 16 1 -0.000003040 -0.000004545 -0.000003495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023994 RMS 0.000007659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015806 RMS 0.000004315 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07168 0.00910 0.00967 0.01438 0.01565 Eigenvalues --- 0.01757 0.02779 0.03340 0.03887 0.04135 Eigenvalues --- 0.04277 0.04616 0.05823 0.05929 0.06031 Eigenvalues --- 0.06040 0.06648 0.06733 0.07096 0.07676 Eigenvalues --- 0.07757 0.08884 0.11477 0.12938 0.13109 Eigenvalues --- 0.14022 0.15275 0.18133 0.31692 0.40282 Eigenvalues --- 0.40412 0.40587 0.40696 0.40790 0.40810 Eigenvalues --- 0.40820 0.40848 0.41028 0.41040 0.43135 Eigenvalues --- 0.45325 0.50619 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R12 R11 1 0.55216 -0.53075 -0.16355 0.16034 -0.16023 R2 D35 D11 D32 D4 1 0.15883 -0.15613 -0.13905 -0.13258 -0.13229 RFO step: Lambda0=9.294293807D-11 Lambda=-2.80794328D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015852 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62533 R3 2.62539 -0.00002 0.00000 -0.00006 -0.00006 2.62533 R4 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R6 3.81782 0.00002 0.00000 0.00021 0.00021 3.81802 R7 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 3.81781 0.00001 0.00000 0.00037 0.00037 3.81818 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62540 -0.00001 0.00000 -0.00007 -0.00007 2.62533 R12 2.62535 0.00000 0.00000 -0.00001 -0.00001 2.62534 R13 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06286 0.00000 0.00000 -0.00002 -0.00002 2.06284 A2 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A3 2.10304 0.00000 0.00000 0.00011 0.00011 2.10314 A4 2.07708 0.00001 0.00000 0.00000 0.00000 2.07708 A5 2.07474 -0.00001 0.00000 -0.00003 -0.00003 2.07471 A6 1.77753 0.00000 0.00000 0.00004 0.00004 1.77757 A7 1.98651 0.00000 0.00000 0.00002 0.00002 1.98653 A8 1.75537 0.00000 0.00000 -0.00007 -0.00007 1.75529 A9 1.68318 0.00000 0.00000 0.00007 0.00007 1.68325 A10 2.07472 0.00000 0.00000 0.00004 0.00004 2.07475 A11 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07708 A12 1.77772 0.00000 0.00000 -0.00011 -0.00011 1.77761 A13 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A14 1.68316 0.00000 0.00000 -0.00001 -0.00001 1.68315 A15 1.75529 0.00000 0.00000 0.00000 0.00000 1.75529 A16 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06282 A17 2.06288 0.00000 0.00000 -0.00004 -0.00004 2.06283 A18 2.10306 0.00000 0.00000 0.00010 0.00010 2.10316 A19 1.77767 0.00000 0.00000 -0.00008 -0.00008 1.77759 A20 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A21 1.68325 0.00000 0.00000 -0.00009 -0.00009 1.68315 A22 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A23 2.07476 0.00000 0.00000 0.00002 0.00002 2.07478 A24 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A25 1.77757 0.00000 0.00000 0.00000 0.00000 1.77757 A26 1.68325 0.00000 0.00000 -0.00005 -0.00005 1.68320 A27 1.75532 0.00000 0.00000 -0.00001 -0.00001 1.75530 A28 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A29 2.07713 0.00000 0.00000 -0.00007 -0.00007 2.07706 A30 1.98649 0.00000 0.00000 0.00004 0.00004 1.98653 D1 -0.31578 0.00000 0.00000 0.00016 0.00016 -0.31562 D2 -2.87125 0.00000 0.00000 0.00019 0.00019 -2.87106 D3 1.59207 0.00000 0.00000 0.00010 0.00010 1.59216 D4 -3.10291 0.00000 0.00000 0.00011 0.00011 -3.10280 D5 0.62481 0.00001 0.00000 0.00014 0.00014 0.62495 D6 -1.19506 0.00000 0.00000 0.00005 0.00005 -1.19502 D7 2.87091 0.00000 0.00000 0.00010 0.00010 2.87101 D8 0.31558 0.00000 0.00000 -0.00007 -0.00007 0.31551 D9 -1.59232 0.00000 0.00000 0.00003 0.00003 -1.59229 D10 -0.62516 0.00000 0.00000 0.00016 0.00016 -0.62500 D11 3.10270 0.00000 0.00000 -0.00001 -0.00001 3.10269 D12 1.19480 0.00000 0.00000 0.00009 0.00009 1.19489 D13 0.95994 -0.00001 0.00000 -0.00028 -0.00028 0.95966 D14 -1.15789 -0.00001 0.00000 -0.00034 -0.00034 -1.15823 D15 3.10503 -0.00001 0.00000 -0.00036 -0.00036 3.10466 D16 3.10498 0.00000 0.00000 -0.00030 -0.00030 3.10468 D17 0.98714 0.00000 0.00000 -0.00036 -0.00036 0.98679 D18 -1.03312 0.00000 0.00000 -0.00038 -0.00038 -1.03350 D19 -1.15793 0.00000 0.00000 -0.00028 -0.00028 -1.15821 D20 3.00742 0.00000 0.00000 -0.00034 -0.00034 3.00708 D21 0.98716 0.00000 0.00000 -0.00036 -0.00036 0.98680 D22 -0.95927 0.00000 0.00000 -0.00011 -0.00011 -0.95939 D23 -3.10428 0.00000 0.00000 -0.00012 -0.00012 -3.10440 D24 1.15868 0.00000 0.00000 -0.00014 -0.00014 1.15853 D25 1.15862 0.00000 0.00000 -0.00011 -0.00011 1.15851 D26 -0.98639 0.00000 0.00000 -0.00011 -0.00011 -0.98650 D27 -3.00662 0.00000 0.00000 -0.00014 -0.00014 -3.00676 D28 -3.10441 0.00000 0.00000 -0.00002 -0.00002 -3.10442 D29 1.03377 0.00000 0.00000 -0.00002 -0.00002 1.03375 D30 -0.98646 0.00000 0.00000 -0.00005 -0.00005 -0.98650 D31 -1.59230 0.00000 0.00000 0.00000 0.00000 -1.59230 D32 0.31547 0.00001 0.00000 0.00001 0.00001 0.31548 D33 2.87084 0.00000 0.00000 0.00016 0.00016 2.87100 D34 1.19475 0.00000 0.00000 0.00012 0.00012 1.19487 D35 3.10252 0.00000 0.00000 0.00013 0.00013 3.10265 D36 -0.62530 0.00000 0.00000 0.00028 0.00028 -0.62501 D37 1.59198 0.00000 0.00000 0.00018 0.00018 1.59216 D38 -2.87125 0.00000 0.00000 0.00014 0.00014 -2.87111 D39 -0.31586 0.00000 0.00000 0.00023 0.00023 -0.31563 D40 -1.19506 0.00001 0.00000 0.00005 0.00005 -1.19501 D41 0.62489 0.00000 0.00000 0.00001 0.00001 0.62490 D42 -3.10290 0.00000 0.00000 0.00009 0.00009 -3.10280 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-1.399330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1933 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1955 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0081 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8738 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8449 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8185 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.575 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4391 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8727 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0109 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8557 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8134 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.438 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5707 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.192 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1941 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4963 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8531 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5677 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4429 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0061 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.875 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8165 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8475 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4429 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5722 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8699 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0109 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8175 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0929 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5104 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2188 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7838 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7987 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4721 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4908 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0813 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2334 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8188 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7718 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.457 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 55.0003 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3425 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.9049 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.902 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.5592 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.1934 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3447 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.3125 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.5599 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9624 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8622 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3872 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3839 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5159 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2665 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8694 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2308 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5198 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.232 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0753 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.487 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4541 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7615 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8268 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2139 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.5106 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0972 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4719 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8037 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019709 0.482819 -0.179563 2 1 0 0.027695 1.555315 -0.264083 3 6 0 1.219716 -0.163295 0.089889 4 1 0 2.144105 0.359792 -0.082302 5 1 0 1.285103 -1.223650 -0.069373 6 6 0 -1.192470 -0.146593 0.074613 7 1 0 -1.270592 -1.205910 -0.085877 8 1 0 -2.107297 0.389264 -0.109028 9 6 0 -0.005626 -0.867525 2.362948 10 1 0 -0.013320 -1.940027 2.447414 11 6 0 -1.205836 -0.221744 2.093470 12 1 0 -2.130053 -0.745245 2.265340 13 1 0 -1.271680 0.838527 2.253133 14 6 0 1.206372 -0.237811 2.108773 15 1 0 1.284094 0.821567 2.269016 16 1 0 2.121335 -0.773356 2.292609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389275 2.121280 0.000000 4 H 2.130177 2.437521 1.075994 0.000000 5 H 2.127300 3.056409 1.074241 1.801482 0.000000 6 C 1.389296 2.121323 2.412293 3.378429 2.705394 7 H 2.127313 3.056415 2.705471 3.756539 2.555810 8 H 2.130230 2.437603 3.378447 4.251588 3.756521 9 C 2.878963 3.573870 2.676602 3.479496 2.776507 10 H 3.573833 4.423947 3.199231 4.042661 2.921184 11 C 2.676760 3.199624 3.146594 4.036616 3.447678 12 H 3.479535 4.043072 4.036360 5.000095 4.164499 13 H 2.777088 2.922077 3.448235 4.165457 4.022903 14 C 2.676557 3.199222 2.020302 2.457088 2.392153 15 H 2.776501 2.921218 2.392214 2.545889 3.106602 16 H 3.479432 4.042612 2.457044 2.631492 2.545783 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075999 1.801442 0.000000 9 C 2.676717 2.776938 3.479541 0.000000 10 H 3.199529 2.921853 4.042986 1.075851 0.000000 11 C 2.020299 2.392139 2.457022 1.389300 2.121289 12 H 2.456975 2.545409 2.631587 2.130181 2.437461 13 H 2.392212 3.106556 2.545564 2.127337 3.056399 14 C 3.146517 3.448051 4.036368 1.389274 2.121288 15 H 3.447624 4.022761 4.164554 2.127259 3.056388 16 H 4.036539 4.165269 5.000088 2.130206 2.437588 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412310 3.378422 2.705566 0.000000 15 H 2.705378 3.756503 2.555880 1.074244 0.000000 16 H 3.378461 4.251569 3.756632 1.075994 1.801474 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 1.412439 -0.000449 -0.277712 2 1 0 1.804256 -0.000430 -1.279677 3 6 0 0.977394 1.205769 0.256946 4 1 0 1.301588 2.125350 -0.198062 5 1 0 0.823021 1.277402 1.317621 6 6 0 0.976541 -1.206523 0.256630 7 1 0 0.822436 -1.278408 1.317336 8 1 0 1.299906 -2.126237 -0.198712 9 6 0 -1.412442 0.000593 0.277692 10 1 0 -1.804208 0.000868 1.279677 11 6 0 -0.977471 -1.205825 -0.256638 12 1 0 -1.301476 -2.125234 0.198860 13 1 0 -0.823510 -1.277912 -1.317346 14 6 0 -0.976460 1.206484 -0.256938 15 1 0 -0.822104 1.277968 -1.317628 16 1 0 -1.299920 2.126334 0.198049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907651 4.0340698 2.4718458 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28103 Alpha virt. eigenvalues -- 0.14412 0.20682 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34110 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41867 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88002 0.88845 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48859 1.61262 1.62739 1.67685 Alpha virt. eigenvalues -- 1.77718 1.95849 2.00065 2.28237 2.30821 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303790 0.407688 0.438454 -0.044477 -0.049728 0.438449 2 H 0.407688 0.468712 -0.042374 -0.002377 0.002274 -0.042365 3 C 0.438454 -0.042374 5.373232 0.387642 0.397087 -0.112876 4 H -0.044477 -0.002377 0.387642 0.471741 -0.024074 0.003386 5 H -0.049728 0.002274 0.397087 -0.024074 0.474391 0.000555 6 C 0.438449 -0.042365 -0.112876 0.003386 0.000555 5.373192 7 H -0.049728 0.002274 0.000553 -0.000042 0.001855 0.397085 8 H -0.044471 -0.002377 0.003386 -0.000062 -0.000042 0.387638 9 C -0.052675 0.000010 -0.055841 0.001084 -0.006394 -0.055826 10 H 0.000010 0.000004 0.000215 -0.000016 0.000399 0.000218 11 C -0.055817 0.000218 -0.018447 0.000187 0.000461 0.093315 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010555 13 H -0.006387 0.000397 0.000460 -0.000011 -0.000005 -0.021008 14 C -0.055845 0.000215 0.093297 -0.010550 -0.021014 -0.018450 15 H -0.006394 0.000398 -0.021011 -0.000562 0.000960 0.000461 16 H 0.001084 -0.000016 -0.010554 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049728 -0.044471 -0.052675 0.000010 -0.055817 0.001084 2 H 0.002274 -0.002377 0.000010 0.000004 0.000218 -0.000016 3 C 0.000553 0.003386 -0.055841 0.000215 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001855 -0.000042 -0.006394 0.000399 0.000461 -0.000011 6 C 0.397085 0.387638 -0.055826 0.000218 0.093315 -0.010555 7 H 0.474407 -0.024082 -0.006388 0.000397 -0.021013 -0.000564 8 H -0.024082 0.471764 0.001084 -0.000016 -0.010553 -0.000292 9 C -0.006388 0.001084 5.303798 0.407690 0.438452 -0.044480 10 H 0.000397 -0.000016 0.407690 0.468726 -0.042373 -0.002378 11 C -0.021013 -0.010553 0.438452 -0.042373 5.373190 0.387638 12 H -0.000564 -0.000292 -0.044480 -0.002378 0.387638 0.471771 13 H 0.000959 -0.000564 -0.049721 0.002274 0.397082 -0.024079 14 C 0.000461 0.000187 0.438453 -0.042374 -0.112874 0.003386 15 H -0.000005 -0.000011 -0.049735 0.002274 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044471 -0.002377 0.003386 -0.000062 13 14 15 16 1 C -0.006387 -0.055845 -0.006394 0.001084 2 H 0.000397 0.000215 0.000398 -0.000016 3 C 0.000460 0.093297 -0.021011 -0.010554 4 H -0.000011 -0.010550 -0.000562 -0.000292 5 H -0.000005 -0.021014 0.000960 -0.000563 6 C -0.021008 -0.018450 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000187 -0.000011 0.000000 9 C -0.049721 0.438453 -0.049735 -0.044471 10 H 0.002274 -0.042374 0.002274 -0.002377 11 C 0.397082 -0.112874 0.000555 0.003386 12 H -0.024079 0.003386 -0.000042 -0.000062 13 H 0.474393 0.000553 0.001855 -0.000042 14 C 0.000553 5.373241 0.397086 0.387641 15 H 0.001855 0.397086 0.474404 -0.024075 16 H -0.000042 0.387641 -0.024075 0.471740 Mulliken charges: 1 1 C -0.225039 2 H 0.207336 3 C -0.433412 4 H 0.218424 5 H 0.223848 6 C -0.433406 7 H 0.223841 8 H 0.218412 9 C -0.225038 10 H 0.207328 11 C -0.433406 12 H 0.218413 13 H 0.223842 14 C -0.433412 15 H 0.223841 16 H 0.218426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017703 3 C 0.008861 6 C 0.008847 9 C -0.017710 11 C 0.008850 14 C 0.008855 Electronic spatial extent (au): = 569.8585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6419 ZZ= -36.8765 XY= 0.0034 XZ= -2.0254 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3228 ZZ= 2.0882 XY= 0.0034 XZ= -2.0254 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= 0.0017 ZZZ= -0.0002 XYY= 0.0004 XXY= 0.0018 XXZ= -0.0006 XZZ= -0.0003 YZZ= -0.0013 YYZ= 0.0004 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6090 YYYY= -308.2060 ZZZZ= -86.5008 XXXY= 0.0234 XXXZ= -13.2353 YYYX= 0.0060 YYYZ= 0.0042 ZZZX= -2.6552 ZZZY= 0.0015 XXYY= -111.4740 XXZZ= -73.4581 YYZZ= -68.8266 XXYZ= 0.0015 YYXZ= -4.0243 ZZXY= 0.0015 N-N= 2.317637668587D+02 E-N=-1.001868323107D+03 KE= 2.312267256762D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RHF|3-21G|C6H10|OI513|08-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,0.0197085831,0.482819383,-0.1795626455|H,0.027695481 8,1.5553150525,-0.2640825029|C,1.2197161849,-0.163294603,0.0898894564| H,2.1441045438,0.3597916495,-0.0823022605|H,1.2851032753,-1.2236501929 ,-0.0693728957|C,-1.1924704646,-0.1465927583,0.0746134184|H,-1.2705920 391,-1.2059100243,-0.0858768128|H,-2.1072971635,0.3892643989,-0.109027 8636|C,-0.0056259278,-0.8675245614,2.3629476226|H,-0.0133195549,-1.940 0265691,2.4474142728|C,-1.2058361463,-0.2217441575,2.0934696411|H,-2.1 300533149,-0.7452448795,2.2653396462|H,-1.2716803259,0.838526911,2.253 1325144|C,1.2063717889,-0.2378107062,2.1087727562|H,1.2840942334,0.821 5672062,2.2690160468|H,2.1213351858,-0.773356379,2.292609396||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=7.339e-009|RMSF=7.659e -006|Dipole=0.0000759,0.0000067,-0.0000411|Quadrupole=2.4701326,1.9195 725,-4.3897051,-0.0055621,0.0454615,0.2939222|PG=C01 [X(C6H10)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 21:55:54 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0197085831,0.482819383,-0.1795626455 H,0,0.0276954818,1.5553150525,-0.2640825029 C,0,1.2197161849,-0.163294603,0.0898894564 H,0,2.1441045438,0.3597916495,-0.0823022605 H,0,1.2851032753,-1.2236501929,-0.0693728957 C,0,-1.1924704646,-0.1465927583,0.0746134184 H,0,-1.2705920391,-1.2059100243,-0.0858768128 H,0,-2.1072971635,0.3892643989,-0.1090278636 C,0,-0.0056259278,-0.8675245614,2.3629476226 H,0,-0.0133195549,-1.9400265691,2.4474142728 C,0,-1.2058361463,-0.2217441575,2.0934696411 H,0,-2.1300533149,-0.7452448795,2.2653396462 H,0,-1.2716803259,0.838526911,2.2531325144 C,0,1.2063717889,-0.2378107062,2.1087727562 H,0,1.2840942334,0.8215672062,2.2690160468 H,0,2.1213351858,-0.773356379,2.292609396 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1933 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1955 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4951 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0081 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8738 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8449 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8185 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.575 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4391 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8727 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0109 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8557 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8134 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.438 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5707 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.192 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1941 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4963 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8531 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5677 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4429 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0061 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.875 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8165 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8475 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4429 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5722 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8699 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0109 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8175 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0929 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5104 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2188 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7838 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.7987 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4721 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4908 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0813 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2334 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8188 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7718 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.457 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 55.0003 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3425 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.9049 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.902 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.5592 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.1934 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3447 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.3125 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.5599 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9624 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8622 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3872 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3839 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5159 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.2665 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8694 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.2308 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5198 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.232 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0753 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.487 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4541 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7615 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8268 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2139 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.5106 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0972 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4719 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8037 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7829 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019709 0.482819 -0.179563 2 1 0 0.027695 1.555315 -0.264083 3 6 0 1.219716 -0.163295 0.089889 4 1 0 2.144105 0.359792 -0.082302 5 1 0 1.285103 -1.223650 -0.069373 6 6 0 -1.192470 -0.146593 0.074613 7 1 0 -1.270592 -1.205910 -0.085877 8 1 0 -2.107297 0.389264 -0.109028 9 6 0 -0.005626 -0.867525 2.362948 10 1 0 -0.013320 -1.940027 2.447414 11 6 0 -1.205836 -0.221744 2.093470 12 1 0 -2.130053 -0.745245 2.265340 13 1 0 -1.271680 0.838527 2.253133 14 6 0 1.206372 -0.237811 2.108773 15 1 0 1.284094 0.821567 2.269016 16 1 0 2.121335 -0.773356 2.292609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389275 2.121280 0.000000 4 H 2.130177 2.437521 1.075994 0.000000 5 H 2.127300 3.056409 1.074241 1.801482 0.000000 6 C 1.389296 2.121323 2.412293 3.378429 2.705394 7 H 2.127313 3.056415 2.705471 3.756539 2.555810 8 H 2.130230 2.437603 3.378447 4.251588 3.756521 9 C 2.878963 3.573870 2.676602 3.479496 2.776507 10 H 3.573833 4.423947 3.199231 4.042661 2.921184 11 C 2.676760 3.199624 3.146594 4.036616 3.447678 12 H 3.479535 4.043072 4.036360 5.000095 4.164499 13 H 2.777088 2.922077 3.448235 4.165457 4.022903 14 C 2.676557 3.199222 2.020302 2.457088 2.392153 15 H 2.776501 2.921218 2.392214 2.545889 3.106602 16 H 3.479432 4.042612 2.457044 2.631492 2.545783 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075999 1.801442 0.000000 9 C 2.676717 2.776938 3.479541 0.000000 10 H 3.199529 2.921853 4.042986 1.075851 0.000000 11 C 2.020299 2.392139 2.457022 1.389300 2.121289 12 H 2.456975 2.545409 2.631587 2.130181 2.437461 13 H 2.392212 3.106556 2.545564 2.127337 3.056399 14 C 3.146517 3.448051 4.036368 1.389274 2.121288 15 H 3.447624 4.022761 4.164554 2.127259 3.056388 16 H 4.036539 4.165269 5.000088 2.130206 2.437588 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412310 3.378422 2.705566 0.000000 15 H 2.705378 3.756503 2.555880 1.074244 0.000000 16 H 3.378461 4.251569 3.756632 1.075994 1.801474 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 1.412439 -0.000449 -0.277712 2 1 0 1.804256 -0.000430 -1.279677 3 6 0 0.977394 1.205769 0.256946 4 1 0 1.301588 2.125350 -0.198062 5 1 0 0.823021 1.277402 1.317621 6 6 0 0.976541 -1.206523 0.256630 7 1 0 0.822436 -1.278408 1.317336 8 1 0 1.299906 -2.126237 -0.198712 9 6 0 -1.412442 0.000593 0.277692 10 1 0 -1.804208 0.000868 1.279677 11 6 0 -0.977471 -1.205825 -0.256638 12 1 0 -1.301476 -2.125234 0.198860 13 1 0 -0.823510 -1.277912 -1.317346 14 6 0 -0.976460 1.206484 -0.256938 15 1 0 -0.822104 1.277968 -1.317628 16 1 0 -1.299920 2.126334 0.198049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907651 4.0340698 2.4718458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7637668587 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section b\TShypothesis_trailtwo.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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322460 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.73D-12 6.95D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-13 2.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.01D-14 6.91D-08. InvSVY: IOpt=1 It= 1 EMax= 9.73D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28103 Alpha virt. eigenvalues -- 0.14412 0.20682 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34110 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41867 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88002 0.88845 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48859 1.61262 1.62739 1.67685 Alpha virt. eigenvalues -- 1.77718 1.95849 2.00065 2.28237 2.30821 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303790 0.407688 0.438454 -0.044477 -0.049728 0.438449 2 H 0.407688 0.468712 -0.042374 -0.002377 0.002274 -0.042365 3 C 0.438454 -0.042374 5.373232 0.387642 0.397087 -0.112876 4 H -0.044477 -0.002377 0.387642 0.471742 -0.024074 0.003386 5 H -0.049728 0.002274 0.397087 -0.024074 0.474391 0.000555 6 C 0.438449 -0.042365 -0.112876 0.003386 0.000555 5.373192 7 H -0.049728 0.002274 0.000553 -0.000042 0.001855 0.397085 8 H -0.044471 -0.002377 0.003386 -0.000062 -0.000042 0.387638 9 C -0.052675 0.000010 -0.055841 0.001084 -0.006394 -0.055826 10 H 0.000010 0.000004 0.000215 -0.000016 0.000399 0.000218 11 C -0.055817 0.000218 -0.018447 0.000187 0.000461 0.093315 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010555 13 H -0.006387 0.000397 0.000460 -0.000011 -0.000005 -0.021008 14 C -0.055845 0.000215 0.093297 -0.010550 -0.021014 -0.018450 15 H -0.006394 0.000398 -0.021011 -0.000562 0.000960 0.000461 16 H 0.001084 -0.000016 -0.010554 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049728 -0.044471 -0.052675 0.000010 -0.055817 0.001084 2 H 0.002274 -0.002377 0.000010 0.000004 0.000218 -0.000016 3 C 0.000553 0.003386 -0.055841 0.000215 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001855 -0.000042 -0.006394 0.000399 0.000461 -0.000011 6 C 0.397085 0.387638 -0.055826 0.000218 0.093315 -0.010555 7 H 0.474407 -0.024082 -0.006388 0.000397 -0.021013 -0.000564 8 H -0.024082 0.471764 0.001084 -0.000016 -0.010553 -0.000292 9 C -0.006388 0.001084 5.303798 0.407690 0.438452 -0.044480 10 H 0.000397 -0.000016 0.407690 0.468726 -0.042373 -0.002378 11 C -0.021013 -0.010553 0.438452 -0.042373 5.373190 0.387638 12 H -0.000564 -0.000292 -0.044480 -0.002378 0.387638 0.471771 13 H 0.000959 -0.000564 -0.049721 0.002274 0.397082 -0.024079 14 C 0.000461 0.000187 0.438453 -0.042374 -0.112874 0.003386 15 H -0.000005 -0.000011 -0.049735 0.002274 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044471 -0.002377 0.003386 -0.000062 13 14 15 16 1 C -0.006387 -0.055845 -0.006394 0.001084 2 H 0.000397 0.000215 0.000398 -0.000016 3 C 0.000460 0.093297 -0.021011 -0.010554 4 H -0.000011 -0.010550 -0.000562 -0.000292 5 H -0.000005 -0.021014 0.000960 -0.000563 6 C -0.021008 -0.018450 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000187 -0.000011 0.000000 9 C -0.049721 0.438453 -0.049735 -0.044471 10 H 0.002274 -0.042374 0.002274 -0.002377 11 C 0.397082 -0.112874 0.000555 0.003386 12 H -0.024079 0.003386 -0.000042 -0.000062 13 H 0.474393 0.000553 0.001855 -0.000042 14 C 0.000553 5.373241 0.397086 0.387641 15 H 0.001855 0.397086 0.474404 -0.024075 16 H -0.000042 0.387641 -0.024075 0.471740 Mulliken charges: 1 1 C -0.225039 2 H 0.207336 3 C -0.433412 4 H 0.218424 5 H 0.223848 6 C -0.433406 7 H 0.223841 8 H 0.218412 9 C -0.225038 10 H 0.207328 11 C -0.433406 12 H 0.218413 13 H 0.223842 14 C -0.433412 15 H 0.223841 16 H 0.218426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017703 3 C 0.008861 6 C 0.008847 9 C -0.017710 11 C 0.008849 14 C 0.008855 APT charges: 1 1 C -0.212509 2 H 0.027469 3 C 0.084206 4 H 0.018050 5 H -0.009722 6 C 0.084204 7 H -0.009731 8 H 0.018029 9 C -0.212531 10 H 0.027463 11 C 0.084239 12 H 0.018020 13 H -0.009724 14 C 0.084218 15 H -0.009732 16 H 0.018050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185039 3 C 0.092534 6 C 0.092503 9 C -0.185068 11 C 0.092535 14 C 0.092536 Electronic spatial extent (au): = 569.8585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6419 ZZ= -36.8765 XY= 0.0034 XZ= -2.0254 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3228 ZZ= 2.0882 XY= 0.0034 XZ= -2.0254 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= 0.0017 ZZZ= -0.0002 XYY= 0.0004 XXY= 0.0018 XXZ= -0.0006 XZZ= -0.0003 YZZ= -0.0013 YYZ= 0.0004 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6090 YYYY= -308.2060 ZZZZ= -86.5008 XXXY= 0.0234 XXXZ= -13.2353 YYYX= 0.0060 YYYZ= 0.0042 ZZZX= -2.6552 ZZZY= 0.0015 XXYY= -111.4740 XXZZ= -73.4581 YYZZ= -68.8266 XXYZ= 0.0015 YYXZ= -4.0243 ZZXY= 0.0015 N-N= 2.317637668587D+02 E-N=-1.001868323098D+03 KE= 2.312267256683D+02 Exact polarizability: 64.160 0.003 70.937 -5.805 0.002 49.764 Approx polarizability: 63.870 0.003 69.186 -7.401 0.003 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9425 -1.1807 -0.9107 0.0006 0.0008 0.0009 Low frequencies --- 3.2528 209.5925 396.0874 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0502173 2.5578379 0.4528113 Diagonal vibrational hyperpolarizability: 0.0053807 -0.0147321 -0.0010998 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 -- -817.9425 209.5925 396.0874 Red. masses -- 9.8868 2.2189 6.7656 Frc consts -- 3.8972 0.0574 0.6254 IR Inten -- 5.8682 1.5765 0.0000 Raman Activ -- 0.0000 0.0000 16.9005 Depolar (P) -- 0.5227 0.3787 0.3846 Depolar (U) -- 0.6865 0.5494 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 13 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2378 422.0737 497.1241 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0001 6.3550 0.0000 Raman Activ -- 17.2126 0.0004 3.8794 Depolar (P) -- 0.7500 0.7475 0.5422 Depolar (U) -- 0.8571 0.8555 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 5 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1435 574.8709 876.2129 Red. masses -- 1.5774 2.6373 1.6032 Frc consts -- 0.2592 0.5135 0.7252 IR Inten -- 1.2930 0.0000 171.9502 Raman Activ -- 0.0000 36.2276 0.0003 Depolar (P) -- 0.7231 0.7495 0.7254 Depolar (U) -- 0.8393 0.8568 0.8409 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6835 905.2915 909.6841 Red. masses -- 1.3913 1.1816 1.1448 Frc consts -- 0.6300 0.5706 0.5582 IR Inten -- 0.0053 30.2203 0.0003 Raman Activ -- 9.7469 0.0000 0.7411 Depolar (P) -- 0.7221 0.6826 0.7500 Depolar (U) -- 0.8386 0.8114 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 0.30 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.25 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 13 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 15 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 16 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1916 1087.1258 1097.1072 Red. masses -- 1.2973 1.9470 1.2732 Frc consts -- 0.7940 1.3557 0.9029 IR Inten -- 3.4713 0.0000 38.3582 Raman Activ -- 0.0000 36.4639 0.0000 Depolar (P) -- 0.2512 0.1282 0.2528 Depolar (U) -- 0.4015 0.2273 0.4035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 5 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4392 1135.3294 1137.3783 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7821 IR Inten -- 0.0000 4.2955 2.7784 Raman Activ -- 3.5619 0.0000 0.0000 Depolar (P) -- 0.7500 0.4636 0.3828 Depolar (U) -- 0.8571 0.6335 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 4 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 5 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 6 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 8 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9580 1222.0366 1247.4279 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9936 12.6320 7.7102 Depolar (P) -- 0.6649 0.0865 0.7500 Depolar (U) -- 0.7987 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 7 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.2194 1367.7878 1391.5353 Red. masses -- 1.3422 1.4595 1.8718 Frc consts -- 1.2699 1.6087 2.1355 IR Inten -- 6.2054 2.9396 0.0000 Raman Activ -- 0.0000 0.0000 23.8967 Depolar (P) -- 0.6422 0.5875 0.2108 Depolar (U) -- 0.7821 0.7401 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 8 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8130 1414.4030 1575.1834 Red. masses -- 1.3656 1.9620 1.4008 Frc consts -- 1.6037 2.3126 2.0479 IR Inten -- 0.0000 1.1712 4.9056 Raman Activ -- 26.1119 0.0007 0.0000 Depolar (P) -- 0.7500 0.7498 0.7249 Depolar (U) -- 0.8571 0.8570 0.8405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9452 1677.7003 1679.4588 Red. masses -- 1.2443 1.4319 1.2231 Frc consts -- 1.8907 2.3746 2.0325 IR Inten -- 0.0000 0.1992 11.5350 Raman Activ -- 18.3106 0.0000 0.0004 Depolar (P) -- 0.7500 0.5950 0.7469 Depolar (U) -- 0.8571 0.7461 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.32 -0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 7 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 8 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7032 1731.9341 3299.1681 Red. masses -- 1.2185 2.5154 1.0604 Frc consts -- 2.0279 4.4456 6.8004 IR Inten -- 0.0002 0.0000 18.9848 Raman Activ -- 18.7534 3.3203 0.0868 Depolar (P) -- 0.7470 0.7500 0.7494 Depolar (U) -- 0.8552 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 4 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.10 -0.31 0.16 5 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.24 6 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.27 8 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.27 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.24 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.10 0.31 0.16 34 35 36 A A A Frequencies -- 3299.6485 3303.9743 3306.0129 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8392 6.8072 IR Inten -- 0.0339 0.0029 42.1520 Raman Activ -- 48.6105 149.2687 0.0084 Depolar (P) -- 0.7500 0.2680 0.3536 Depolar (U) -- 0.8571 0.4227 0.5224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 5 1 0.06 -0.01 -0.33 -0.04 0.01 0.23 -0.06 0.02 0.34 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 0.05 0.02 -0.33 8 1 0.10 -0.31 -0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.10 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 13 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.05 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.06 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.34 16 1 -0.11 0.33 0.18 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8814 3319.4568 3372.4449 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4691 IR Inten -- 26.5455 0.0000 6.2462 Raman Activ -- 0.0001 319.8531 0.0042 Depolar (P) -- 0.3134 0.1417 0.6484 Depolar (U) -- 0.4772 0.2482 0.7867 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 5 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0787 3378.4338 3382.9551 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4886 7.4993 IR Inten -- 0.0003 0.0015 43.2942 Raman Activ -- 124.7711 93.2643 0.0032 Depolar (P) -- 0.6435 0.7497 0.7437 Depolar (U) -- 0.7831 0.8569 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.09 0.27 -0.13 -0.10 -0.29 0.14 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.33 -0.06 0.03 0.39 -0.06 0.03 0.37 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.36 0.05 0.02 -0.36 -0.06 -0.03 0.36 8 1 0.10 -0.30 -0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 13 1 -0.05 0.03 0.33 0.06 -0.03 -0.39 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.37 -0.05 -0.02 0.35 -0.06 -0.03 0.37 16 1 -0.10 0.30 0.14 -0.09 0.26 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12428 447.37481 730.11884 X 0.99990 0.00024 -0.01382 Y -0.00024 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59077 4.03407 2.47185 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77235 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.56 569.88 603.19 607.27 715.25 (Kelvin) 759.88 827.11 1260.67 1261.35 1302.51 1308.83 1466.39 1564.13 1578.49 1593.36 1633.48 1636.43 1676.11 1758.24 1794.77 1823.24 1967.94 2002.11 2031.28 2035.01 2266.33 2310.59 2413.83 2416.36 2418.15 2491.86 4746.76 4747.45 4753.68 4756.61 4772.25 4775.95 4852.19 4860.30 4860.81 4867.31 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812917D-57 -57.089954 -131.454476 Total V=0 0.129295D+14 13.111583 30.190535 Vib (Bot) 0.216823D-69 -69.663895 -160.407046 Vib (Bot) 1 0.947785D+00 -0.023290 -0.053627 Vib (Bot) 2 0.451278D+00 -0.345556 -0.795673 Vib (Bot) 3 0.419074D+00 -0.377709 -0.869708 Vib (Bot) 4 0.415356D+00 -0.381580 -0.878620 Vib (Bot) 5 0.331451D+00 -0.479581 -1.104276 Vib (Bot) 6 0.303337D+00 -0.518075 -1.192911 Vib (Bot) 7 0.266432D+00 -0.574413 -1.322635 Vib (V=0) 0.344859D+01 0.537642 1.237966 Vib (V=0) 1 0.157159D+01 0.196338 0.452085 Vib (V=0) 2 0.117354D+01 0.069497 0.160022 Vib (V=0) 3 0.115240D+01 0.061602 0.141845 Vib (V=0) 4 0.115002D+01 0.060704 0.139776 Vib (V=0) 5 0.109988D+01 0.041346 0.095204 Vib (V=0) 6 0.108482D+01 0.035357 0.081413 Vib (V=0) 7 0.106656D+01 0.027984 0.064435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128276D+06 5.108144 11.761936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012553 -0.000023994 -0.000008277 2 1 -0.000001897 -0.000003298 -0.000000876 3 6 -0.000002272 0.000015640 -0.000009486 4 1 0.000000059 0.000001193 0.000006609 5 1 0.000000723 0.000002981 -0.000007504 6 6 -0.000003311 0.000002994 -0.000004827 7 1 0.000006163 0.000005112 0.000000235 8 1 0.000008455 0.000006152 -0.000001002 9 6 -0.000012360 0.000017306 0.000000617 10 1 0.000002385 0.000002016 0.000001106 11 6 0.000004952 -0.000014015 0.000003220 12 1 0.000002428 0.000001111 0.000005583 13 1 0.000005448 -0.000001864 -0.000004222 14 6 0.000000266 -0.000004330 0.000021383 15 1 0.000004557 -0.000002459 0.000000934 16 1 -0.000003042 -0.000004544 -0.000003495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023994 RMS 0.000007659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015807 RMS 0.000004315 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03079 0.04509 0.04662 Eigenvalues --- 0.04988 0.05230 0.06163 0.06299 0.06415 Eigenvalues --- 0.06666 0.06715 0.06840 0.07157 0.08323 Eigenvalues --- 0.08363 0.08703 0.10413 0.12712 0.13929 Eigenvalues --- 0.16254 0.17258 0.18089 0.36651 0.38834 Eigenvalues --- 0.38929 0.39058 0.39132 0.39255 0.39259 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47157 Eigenvalues --- 0.51470 0.54396 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R3 R12 1 -0.55167 0.55164 -0.14750 -0.14750 0.14748 R2 D42 D11 D4 D35 1 0.14748 -0.11269 -0.11268 -0.11267 -0.11266 Angle between quadratic step and forces= 61.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023763 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R3 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R6 3.81782 0.00002 0.00000 0.00025 0.00025 3.81806 R7 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 3.81781 0.00001 0.00000 0.00025 0.00025 3.81806 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62540 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R12 2.62535 0.00000 0.00000 -0.00001 -0.00001 2.62534 R13 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A2 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A3 2.10304 0.00000 0.00000 0.00011 0.00011 2.10314 A4 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A5 2.07474 -0.00001 0.00000 0.00000 0.00000 2.07474 A6 1.77753 0.00000 0.00000 0.00009 0.00009 1.77762 A7 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A8 1.75537 0.00000 0.00000 -0.00008 -0.00008 1.75528 A9 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A10 2.07472 0.00000 0.00000 0.00003 0.00003 2.07474 A11 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A12 1.77772 0.00000 0.00000 -0.00009 -0.00009 1.77762 A13 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A14 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A15 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75528 A16 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A17 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A18 2.10306 0.00000 0.00000 0.00009 0.00009 2.10314 A19 1.77767 0.00000 0.00000 -0.00005 -0.00005 1.77762 A20 1.75524 0.00000 0.00000 0.00005 0.00005 1.75528 A21 1.68325 0.00000 0.00000 -0.00009 -0.00009 1.68316 A22 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A23 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A24 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A25 1.77757 0.00000 0.00000 0.00005 0.00005 1.77762 A26 1.68325 0.00000 0.00000 -0.00009 -0.00009 1.68316 A27 1.75532 0.00000 0.00000 -0.00003 -0.00003 1.75528 A28 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A29 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A30 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 -0.31578 0.00000 0.00000 0.00022 0.00022 -0.31556 D2 -2.87125 0.00000 0.00000 0.00021 0.00021 -2.87103 D3 1.59207 0.00000 0.00000 0.00018 0.00018 1.59224 D4 -3.10291 0.00000 0.00000 0.00023 0.00023 -3.10268 D5 0.62481 0.00001 0.00000 0.00023 0.00023 0.62503 D6 -1.19506 0.00000 0.00000 0.00019 0.00019 -1.19487 D7 2.87091 0.00000 0.00000 0.00013 0.00013 2.87103 D8 0.31558 0.00000 0.00000 -0.00001 -0.00001 0.31556 D9 -1.59232 0.00000 0.00000 0.00008 0.00008 -1.59224 D10 -0.62516 0.00000 0.00000 0.00012 0.00012 -0.62503 D11 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D12 1.19480 0.00000 0.00000 0.00007 0.00007 1.19487 D13 0.95994 -0.00001 0.00000 -0.00044 -0.00044 0.95950 D14 -1.15789 -0.00001 0.00000 -0.00050 -0.00050 -1.15839 D15 3.10503 -0.00001 0.00000 -0.00049 -0.00049 3.10453 D16 3.10498 0.00000 0.00000 -0.00044 -0.00044 3.10453 D17 0.98714 0.00000 0.00000 -0.00050 -0.00050 0.98664 D18 -1.03312 0.00000 0.00000 -0.00050 -0.00050 -1.03362 D19 -1.15793 0.00000 0.00000 -0.00046 -0.00046 -1.15839 D20 3.00742 0.00000 0.00000 -0.00052 -0.00052 3.00690 D21 0.98716 0.00000 0.00000 -0.00052 -0.00052 0.98664 D22 -0.95927 0.00000 0.00000 -0.00023 -0.00023 -0.95950 D23 -3.10428 0.00000 0.00000 -0.00025 -0.00025 -3.10453 D24 1.15868 0.00000 0.00000 -0.00028 -0.00028 1.15839 D25 1.15862 0.00000 0.00000 -0.00022 -0.00022 1.15839 D26 -0.98639 0.00000 0.00000 -0.00025 -0.00025 -0.98664 D27 -3.00662 0.00000 0.00000 -0.00028 -0.00028 -3.00690 D28 -3.10441 0.00000 0.00000 -0.00013 -0.00013 -3.10453 D29 1.03377 0.00000 0.00000 -0.00016 -0.00016 1.03362 D30 -0.98646 0.00000 0.00000 -0.00018 -0.00018 -0.98664 D31 -1.59230 0.00000 0.00000 0.00005 0.00005 -1.59224 D32 0.31547 0.00001 0.00000 0.00009 0.00009 0.31556 D33 2.87084 0.00000 0.00000 0.00019 0.00019 2.87103 D34 1.19475 0.00000 0.00000 0.00013 0.00013 1.19487 D35 3.10252 0.00000 0.00000 0.00016 0.00016 3.10268 D36 -0.62530 0.00000 0.00000 0.00026 0.00026 -0.62503 D37 1.59198 0.00000 0.00000 0.00026 0.00026 1.59224 D38 -2.87125 0.00000 0.00000 0.00022 0.00022 -2.87103 D39 -0.31586 0.00000 0.00000 0.00029 0.00029 -0.31556 D40 -1.19506 0.00001 0.00000 0.00018 0.00018 -1.19487 D41 0.62489 0.00000 0.00000 0.00014 0.00014 0.62503 D42 -3.10290 0.00000 0.00000 0.00021 0.00021 -3.10268 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.802376D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1933 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1955 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0081 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8738 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8449 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8185 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.575 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4391 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8727 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0109 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8557 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8134 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.438 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5707 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.192 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1941 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4963 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8531 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5677 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4429 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0061 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.875 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8165 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8475 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4429 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5722 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8699 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0109 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8175 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0929 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5104 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2188 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7838 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7987 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4721 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4908 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0813 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2334 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8188 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7718 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.457 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 55.0003 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3425 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.9049 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.902 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.5592 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.1934 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3447 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.3125 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.5599 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9624 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8622 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3872 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3839 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5159 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2665 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8694 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2308 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5198 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.232 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0753 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.487 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4541 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7615 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8268 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2139 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.5106 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0972 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4719 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8037 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RHF|3-21G|C6H10|OI513|08-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.0197085831,0.482819383,-0.1795626455|H,0.027 6954818,1.5553150525,-0.2640825029|C,1.2197161849,-0.163294603,0.08988 94564|H,2.1441045438,0.3597916495,-0.0823022605|H,1.2851032753,-1.2236 501929,-0.0693728957|C,-1.1924704646,-0.1465927583,0.0746134184|H,-1.2 705920391,-1.2059100243,-0.0858768128|H,-2.1072971635,0.3892643989,-0. 1090278636|C,-0.0056259278,-0.8675245614,2.3629476226|H,-0.0133195549, -1.9400265691,2.4474142728|C,-1.2058361463,-0.2217441575,2.0934696411| H,-2.1300533149,-0.7452448795,2.2653396462|H,-1.2716803259,0.838526911 ,2.2531325144|C,1.2063717889,-0.2378107062,2.1087727562|H,1.2840942334 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