Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1336. 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 21-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.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; --------------------------------------------------- Diels Alder Transition State Optimisation (Hessian) --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.65914 1.03696 0. C -1.24297 0.8754 -0.27437 C -2.19146 3.49889 -0.27429 C -3.17688 2.4692 0.00078 H -3.03243 0.49026 -0.9032 H -3.81458 2.65142 -0.9015 H -2.56081 4.50307 -0.26391 H -0.88489 -0.13286 -0.26396 C -0.96343 3.14755 1.51694 H -0.10704 3.86896 1.5298 H -1.57739 3.33831 2.43381 C -0.52423 1.93047 1.51734 H 0.59548 1.92252 1.53126 H -0.87555 1.39163 2.43398 H -0.88489 1.37354 -1.15103 H -1.59803 3.34466 -1.15119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4515 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8778 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 96.8017 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 115.439 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 96.3972 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 115.439 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 109.5515 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 109.552 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 109.5515 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.4394 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 96.3938 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 115.4394 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.5522 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 109.5527 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 109.5522 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.8643 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 96.8043 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.8739 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2657 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2481 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2484 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2657 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.4398 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 64.2107 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -51.0183 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -64.1124 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -179.3414 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 65.4295 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0592 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 108.6773 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -108.5631 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -59.5458 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.245 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 61.6849 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -179.4469 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 59.3438 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -58.2163 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 60.3553 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -60.8539 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -178.414 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -179.5049 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 64.0504 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -64.2769 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 179.2784 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 50.9511 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -65.4936 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) -179.299 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -61.737 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 59.472 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -59.3987 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 58.1633 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 179.3723 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 60.8008 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 178.3627 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -60.4283 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) 0.0526 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 120.7959 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -120.7019 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -120.6988 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0445 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 118.5467 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 120.7962 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -118.4605 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -2.659138 1.036961 0.000000 2 6 0 -1.242967 0.875395 -0.274368 3 6 0 -2.191458 3.498894 -0.274291 4 6 0 -3.176876 2.469203 0.000781 5 1 0 -3.032430 0.490264 -0.903203 6 1 0 -3.814583 2.651425 -0.901503 7 1 0 -2.560814 4.503070 -0.263912 8 1 0 -0.884887 -0.132856 -0.263964 9 6 0 -0.963432 3.147546 1.516939 10 1 0 -0.107039 3.868959 1.529795 11 1 0 -1.577394 3.338306 2.433809 12 6 0 -0.524227 1.930472 1.517343 13 1 0 0.595483 1.922521 1.531258 14 1 0 -0.875550 1.391634 2.433980 15 1 0 -0.884887 1.373539 -1.151027 16 1 0 -1.598033 3.344657 -1.151193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451524 0.000000 3 C 2.520927 2.789692 0.000000 4 C 1.522948 2.521098 1.451542 0.000000 5 H 1.119821 1.935443 3.186631 2.180425 0.000000 6 H 2.180425 3.187599 1.935492 1.119818 2.298344 7 H 3.477532 3.859644 1.070000 2.141543 4.090687 8 H 2.141521 1.070000 3.859643 3.477645 2.325692 9 C 3.103400 2.906818 2.200000 2.767349 4.147166 10 H 4.107760 3.675154 2.781453 3.704200 5.088514 11 H 3.519913 3.675866 2.781487 3.038636 4.622134 12 C 2.767406 2.200000 2.906813 3.102698 3.771515 13 H 3.704257 2.781484 3.675868 4.107543 4.597794 14 H 3.038295 2.781482 3.675172 3.518197 4.074480 15 H 2.141521 1.070000 2.644415 2.789329 2.335280 16 H 2.788665 2.644267 1.070000 2.141543 3.204146 6 7 8 9 10 6 H 0.000000 7 H 2.325306 0.000000 8 H 4.091674 4.929558 0.000000 9 C 3.771480 2.749637 3.733473 0.000000 10 H 4.597769 3.104914 4.453891 1.119826 0.000000 11 H 4.074448 3.098627 4.450451 1.119817 1.805762 12 C 4.146930 3.733472 2.749627 1.293898 1.982911 13 H 5.089038 4.454669 3.104656 1.982702 2.069339 14 H 4.620653 4.449693 3.098880 1.982906 2.746871 15 H 3.205990 3.659189 1.748173 3.204889 3.744193 16 H 2.335810 1.748180 3.659078 2.749637 3.112179 11 12 13 14 15 11 H 0.000000 12 C 1.982692 0.000000 13 H 2.745987 1.119825 0.000000 14 H 2.069328 1.119820 1.805737 0.000000 15 H 4.146195 2.749627 3.112480 3.585065 0.000000 16 H 3.585068 3.205318 3.745602 4.146052 2.096159 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 1.209602 -0.761380 -0.553747 2 6 0 0.442695 -1.394863 0.503360 3 6 0 0.442552 1.394829 0.503358 4 6 0 1.208980 0.761568 -0.554254 5 1 0 2.212514 -1.148562 -0.240289 6 1 0 2.211872 1.149781 -0.242019 7 1 0 0.439998 2.464762 0.491693 8 1 0 0.440287 -2.464795 0.491550 9 6 0 -1.524473 0.646833 -0.137979 10 1 0 -2.314934 1.034056 0.554293 11 1 0 -1.755546 1.034988 -1.162641 12 6 0 -1.524132 -0.647064 -0.138816 13 1 0 -2.315012 -1.035282 0.552417 14 1 0 -1.754227 -1.034339 -1.164034 15 1 0 0.651654 -1.048155 1.493829 16 1 0 0.652056 1.048004 1.493672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4211776 3.4627439 2.3416267 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 223.8620246090 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= 8.03D-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=4723848. 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) = -231.352512131 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0034 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=4699947. 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= 5.55D-02 7.86D-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= 4.98D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-09 1.06D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-11 7.14D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-14 4.49D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 301 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 -- -11.19703 -11.19647 -11.18904 -11.18851 -11.17956 Alpha occ. eigenvalues -- -11.17932 -1.09733 -1.05753 -0.98218 -0.83670 Alpha occ. eigenvalues -- -0.75800 -0.70534 -0.64033 -0.63675 -0.59596 Alpha occ. eigenvalues -- -0.57113 -0.55195 -0.52991 -0.49910 -0.44083 Alpha occ. eigenvalues -- -0.41036 -0.30420 -0.28357 Alpha virt. eigenvalues -- 0.07165 0.11770 0.25016 0.26015 0.27200 Alpha virt. eigenvalues -- 0.28371 0.30382 0.34582 0.34873 0.37093 Alpha virt. eigenvalues -- 0.39522 0.43410 0.43904 0.45069 0.50291 Alpha virt. eigenvalues -- 0.55460 0.59019 0.79169 0.86074 0.96277 Alpha virt. eigenvalues -- 0.98728 0.99065 1.02729 1.02911 1.04686 Alpha virt. eigenvalues -- 1.07875 1.10128 1.15505 1.16524 1.17501 Alpha virt. eigenvalues -- 1.20973 1.23355 1.28180 1.28219 1.31046 Alpha virt. eigenvalues -- 1.33225 1.36089 1.37529 1.37629 1.38724 Alpha virt. eigenvalues -- 1.40215 1.41350 1.42964 1.55764 1.60076 Alpha virt. eigenvalues -- 1.70202 1.94640 2.02315 2.15736 2.53904 Alpha virt. eigenvalues -- 2.80109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.467140 0.259850 -0.088218 0.450585 0.377458 -0.044428 2 C 0.259850 5.412680 -0.037124 -0.088158 -0.107862 0.006918 3 C -0.088218 -0.037124 5.412730 0.259840 0.006930 -0.107852 4 C 0.450585 -0.088158 0.259840 5.467049 -0.044434 0.377504 5 H 0.377458 -0.107862 0.006930 -0.044434 0.544349 -0.003467 6 H -0.044428 0.006918 -0.107852 0.377504 -0.003467 0.544334 7 H 0.004393 0.000109 0.380203 -0.050437 -0.000085 -0.002894 8 H -0.050448 0.380212 0.000109 0.004389 -0.002894 -0.000084 9 C -0.006977 -0.016065 0.209557 -0.027976 -0.000030 0.002612 10 H -0.000056 0.001501 -0.006387 0.000289 0.000002 -0.000004 11 H 0.000337 0.001417 -0.006329 -0.001865 0.000009 0.000009 12 C -0.027972 0.209618 -0.016062 -0.007020 0.002612 -0.000030 13 H 0.000288 -0.006383 0.001504 -0.000056 -0.000004 0.000002 14 H -0.001861 -0.006332 0.001414 0.000340 0.000009 0.000009 15 H -0.062083 0.378061 -0.000367 -0.014059 0.006667 -0.000263 16 H -0.014096 -0.000367 0.378108 -0.062077 -0.000262 0.006656 7 8 9 10 11 12 1 C 0.004393 -0.050448 -0.006977 -0.000056 0.000337 -0.027972 2 C 0.000109 0.380212 -0.016065 0.001501 0.001417 0.209618 3 C 0.380203 0.000109 0.209557 -0.006387 -0.006329 -0.016062 4 C -0.050437 0.004389 -0.027976 0.000289 -0.001865 -0.007020 5 H -0.000085 -0.002894 -0.000030 0.000002 0.000009 0.002612 6 H -0.002894 -0.000084 0.002612 -0.000004 0.000009 -0.000030 7 H 0.501582 0.000003 -0.004998 -0.000129 0.000054 0.000290 8 H 0.000003 0.501574 0.000290 -0.000013 -0.000014 -0.005008 9 C -0.004998 0.000290 5.486853 0.401075 0.402142 0.115933 10 H -0.000129 -0.000013 0.401075 0.530311 -0.034016 -0.078723 11 H 0.000054 -0.000014 0.402142 -0.034016 0.524577 -0.080350 12 C 0.000290 -0.005008 0.115933 -0.078723 -0.080350 5.486849 13 H -0.000013 -0.000128 -0.078761 -0.014885 0.006521 0.401058 14 H -0.000014 0.000054 -0.080300 0.006517 -0.014043 0.402153 15 H -0.000191 -0.041622 -0.002045 0.000093 0.000011 -0.005164 16 H -0.041627 -0.000191 -0.005171 -0.000127 0.000087 -0.002039 13 14 15 16 1 C 0.000288 -0.001861 -0.062083 -0.014096 2 C -0.006383 -0.006332 0.378061 -0.000367 3 C 0.001504 0.001414 -0.000367 0.378108 4 C -0.000056 0.000340 -0.014059 -0.062077 5 H -0.000004 0.000009 0.006667 -0.000262 6 H 0.000002 0.000009 -0.000263 0.006656 7 H -0.000013 -0.000014 -0.000191 -0.041627 8 H -0.000128 0.000054 -0.041622 -0.000191 9 C -0.078761 -0.080300 -0.002045 -0.005171 10 H -0.014885 0.006517 0.000093 -0.000127 11 H 0.006521 -0.014043 0.000011 0.000087 12 C 0.401058 0.402153 -0.005164 -0.002039 13 H 0.530346 -0.034018 -0.000128 0.000093 14 H -0.034018 0.524514 0.000087 0.000011 15 H -0.000128 0.000087 0.511756 0.011892 16 H 0.000093 0.000011 0.011892 0.511743 Mulliken charges: 1 1 C -0.263912 2 C -0.388076 3 C -0.388056 4 C -0.263917 5 H 0.221001 6 H 0.220977 7 H 0.213752 8 H 0.213769 9 C -0.396140 10 H 0.194550 11 H 0.201452 12 C -0.396146 13 H 0.194563 14 H 0.201459 15 H 0.217355 16 H 0.217367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042911 2 C 0.043049 3 C 0.043064 4 C -0.042940 9 C -0.000138 12 C -0.000124 APT charges: 1 1 C -0.487200 2 C -0.868946 3 C -0.868941 4 C -0.487643 5 H 0.394804 6 H 0.395080 7 H 0.551400 8 H 0.551394 9 C -1.027515 10 H 0.535120 11 H 0.481668 12 C -1.027375 13 H 0.535126 14 H 0.481637 15 H 0.420681 16 H 0.420710 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.092397 2 C 0.103128 3 C 0.103169 4 C -0.092562 9 C -0.010727 12 C -0.010611 Electronic spatial extent (au): = 614.0328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0996 Y= 0.0007 Z= 1.8883 Tot= 1.8909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3764 YY= -39.5693 ZZ= -40.9153 XY= 0.0026 XZ= 4.0112 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5772 YY= -0.6156 ZZ= -1.9616 XY= 0.0026 XZ= 4.0112 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7036 YYY= 0.0036 ZZZ= 6.7873 XYY= 3.5091 XXY= 0.0035 XXZ= 4.7993 XZZ= -4.7066 YZZ= -0.0005 YYZ= 4.3692 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.9799 YYYY= -311.2004 ZZZZ= -115.8805 XXXY= 0.0166 XXXZ= 7.4959 YYYX= 0.0104 YYYZ= -0.0027 ZZZX= 14.2255 ZZZY= 0.0018 XXYY= -123.5948 XXZZ= -90.4986 YYZZ= -75.8336 XXYZ= -0.0118 YYXZ= 6.7371 ZZXY= 0.0002 N-N= 2.238620246090D+02 E-N=-9.849420384295D+02 KE= 2.305751751674D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.930 -0.012 84.135 1.845 -0.009 49.970 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 -0.024180889 0.113173463 -0.089103195 2 6 0.028585352 0.010632563 0.096199834 3 6 0.028803296 0.010124166 0.096212874 4 6 0.053692979 -0.102437703 -0.089362837 5 1 -0.040208519 -0.012661757 0.043475488 6 1 -0.038917167 -0.016007294 0.043493974 7 1 -0.001081760 0.006514114 0.006007104 8 1 0.003324258 -0.005707528 0.005987846 9 6 -0.067766328 0.206639034 -0.012476540 10 1 -0.030777142 0.000269721 -0.013736387 11 1 -0.003895521 0.012711128 -0.035703951 12 6 0.079869986 -0.202281318 -0.012383628 13 1 -0.023479701 -0.019903268 -0.013748661 14 1 0.005130625 -0.012238684 -0.035704232 15 1 0.010201045 0.020121984 0.005422923 16 1 0.020699487 -0.008948620 0.005419389 ------------------------------------------------------------------- Cartesian Forces: Max 0.206639034 RMS 0.059809771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.206275045 RMS 0.031475508 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07214 -0.00431 -0.00038 0.01189 0.01292 Eigenvalues --- 0.01897 0.02126 0.02957 0.03302 0.03680 Eigenvalues --- 0.04268 0.04673 0.04860 0.04932 0.05222 Eigenvalues --- 0.05757 0.05805 0.06110 0.06660 0.07375 Eigenvalues --- 0.08946 0.09380 0.10399 0.11177 0.12378 Eigenvalues --- 0.16674 0.18190 0.22110 0.27627 0.28773 Eigenvalues --- 0.29402 0.29706 0.29919 0.30132 0.30221 Eigenvalues --- 0.35996 0.36791 0.39872 0.39897 0.40973 Eigenvalues --- 0.41208 0.88815 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D24 R2 1 0.57931 0.57904 0.18699 -0.18683 0.16189 D25 D6 A6 A12 R7 1 -0.15858 0.15853 0.11846 0.11845 -0.10569 RFO step: Lambda0=7.857938697D-02 Lambda=-1.63494935D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.05301535 RMS(Int)= 0.00336959 Iteration 2 RMS(Cart)= 0.00397291 RMS(Int)= 0.00067153 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00067152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74298 0.02584 0.00000 -0.02498 -0.02545 2.71754 R2 2.87795 -0.09055 0.00000 -0.04901 -0.04913 2.82882 R3 2.11616 -0.01548 0.00000 -0.01360 -0.01360 2.10256 R4 2.02201 0.00655 0.00000 0.00312 0.00312 2.02513 R5 4.15740 -0.07256 0.00000 0.22507 0.22514 4.38253 R6 2.02201 0.00834 0.00000 0.00227 0.00227 2.02427 R7 2.74302 0.02582 0.00000 -0.01847 -0.01811 2.72491 R8 2.02201 0.00655 0.00000 0.00439 0.00439 2.02640 R9 4.15740 -0.07254 0.00000 0.02569 0.02568 4.18308 R10 2.02201 0.00833 0.00000 0.00288 0.00288 2.02489 R11 2.11615 -0.01549 0.00000 -0.01549 -0.01549 2.10066 R12 2.11617 -0.02352 0.00000 -0.02044 -0.02044 2.09573 R13 2.11615 -0.02493 0.00000 -0.02435 -0.02435 2.09180 R14 2.44511 0.20628 0.00000 0.04749 0.04763 2.49274 R15 2.11616 -0.02351 0.00000 -0.02464 -0.02464 2.09152 R16 2.11615 -0.02495 0.00000 -0.02441 -0.02441 2.09174 A1 2.02245 0.01361 0.00000 0.00985 0.00930 2.03175 A2 1.68951 0.04503 0.00000 0.05058 0.05028 1.73979 A3 1.92433 -0.01560 0.00000 -0.00155 -0.00207 1.92226 A4 2.01479 0.00557 0.00000 0.01866 0.01788 2.03267 A5 1.68245 0.02264 0.00000 -0.01859 -0.01826 1.66419 A6 2.01479 -0.01129 0.00000 0.03924 0.03753 2.05232 A7 1.91203 -0.01811 0.00000 -0.01239 -0.01205 1.89998 A8 1.91204 0.00970 0.00000 0.02102 0.01895 1.93099 A9 1.91203 -0.01029 0.00000 -0.06392 -0.06376 1.84828 A10 2.01480 0.00557 0.00000 0.00505 0.00425 2.01905 A11 1.68239 0.02268 0.00000 -0.00620 -0.00649 1.67590 A12 2.01480 -0.01132 0.00000 0.03887 0.03891 2.05371 A13 1.91205 -0.01812 0.00000 -0.02202 -0.02172 1.89032 A14 1.91205 0.00971 0.00000 0.01537 0.01387 1.92592 A15 1.91205 -0.01031 0.00000 -0.04301 -0.04298 1.86907 A16 2.02221 0.01369 0.00000 0.00906 0.00957 2.03178 A17 1.92433 -0.01561 0.00000 0.00189 0.00089 1.92522 A18 1.68955 0.04502 0.00000 0.05900 0.05843 1.74799 A19 1.91065 -0.00757 0.00000 -0.03968 -0.03924 1.87141 A20 1.91069 -0.01169 0.00000 -0.03677 -0.03719 1.87351 A21 1.91766 -0.02017 0.00000 0.00586 0.00561 1.92327 A22 1.87565 -0.00223 0.00000 0.01804 0.01628 1.89192 A23 1.92450 0.02824 0.00000 0.02646 0.02605 1.95055 A24 1.92419 0.01357 0.00000 0.02532 0.02562 1.94981 A25 1.91767 -0.02013 0.00000 -0.04522 -0.04556 1.87210 A26 1.91068 -0.00758 0.00000 -0.03253 -0.03210 1.87858 A27 1.91069 -0.01171 0.00000 -0.01873 -0.01775 1.89293 A28 1.92420 0.02824 0.00000 0.04172 0.04039 1.96459 A29 1.92450 0.01353 0.00000 0.02734 0.02601 1.95051 A30 1.87561 -0.00222 0.00000 0.02835 0.02669 1.90229 D1 3.13181 -0.00076 0.00000 0.00095 -0.00010 3.13172 D2 1.12069 0.00522 0.00000 0.01960 0.01853 1.13921 D3 -0.89044 0.00799 0.00000 0.09089 0.09125 -0.79919 D4 -1.11897 0.01311 0.00000 0.03322 0.03290 -1.08607 D5 -3.13010 0.01909 0.00000 0.05187 0.05152 -3.07858 D6 1.14196 0.02186 0.00000 0.12317 0.12425 1.26621 D7 0.00103 -0.00002 0.00000 -0.03137 -0.03166 -0.03063 D8 1.89678 0.05350 0.00000 0.04807 0.04799 1.94477 D9 -1.89478 -0.05352 0.00000 -0.09862 -0.09874 -1.99352 D10 0.00096 0.00000 0.00000 -0.01918 -0.01909 -0.01812 D11 -1.03927 0.01935 0.00000 0.05389 0.05381 -0.98546 D12 3.12841 0.00196 0.00000 0.05159 0.05120 -3.10357 D13 1.07660 0.01590 0.00000 0.04718 0.04731 1.12391 D14 -3.13194 0.00846 0.00000 0.04609 0.04634 -3.08560 D15 1.03575 -0.00892 0.00000 0.04378 0.04373 1.07947 D16 -1.01607 0.00501 0.00000 0.03938 0.03984 -0.97623 D17 1.05340 0.01409 0.00000 0.06741 0.06752 1.12092 D18 -1.06210 -0.00330 0.00000 0.06510 0.06491 -0.99719 D19 -3.11391 0.01064 0.00000 0.06070 0.06101 -3.05290 D20 -3.13295 0.00078 0.00000 -0.00697 -0.00589 -3.13885 D21 1.11789 -0.01309 0.00000 -0.04803 -0.04798 1.06992 D22 -1.12184 -0.00519 0.00000 -0.03436 -0.03336 -1.15520 D23 3.12900 -0.01906 0.00000 -0.07542 -0.07544 3.05356 D24 0.88926 -0.00798 0.00000 -0.07434 -0.07416 0.81510 D25 -1.14308 -0.02185 0.00000 -0.11540 -0.11625 -1.25932 D26 -3.12936 -0.00199 0.00000 0.06946 0.06958 -3.05978 D27 -1.07751 -0.01593 0.00000 0.04670 0.04749 -1.03003 D28 1.03798 -0.01935 0.00000 0.05830 0.05891 1.09690 D29 -1.03670 0.00891 0.00000 0.06479 0.06433 -0.97237 D30 1.01514 -0.00502 0.00000 0.04203 0.04224 1.05738 D31 3.13064 -0.00844 0.00000 0.05363 0.05367 -3.09888 D32 1.06117 0.00328 0.00000 0.04350 0.04348 1.10465 D33 3.11302 -0.01065 0.00000 0.02074 0.02139 3.13441 D34 -1.05467 -0.01407 0.00000 0.03234 0.03282 -1.02185 D35 0.00092 -0.00002 0.00000 -0.06594 -0.06497 -0.06406 D36 2.10829 -0.00433 0.00000 -0.10881 -0.10924 1.99904 D37 -2.10664 0.01885 0.00000 -0.03100 -0.02998 -2.13662 D38 -2.10659 0.00431 0.00000 -0.03732 -0.03636 -2.14295 D39 0.00078 0.00000 0.00000 -0.08018 -0.08063 -0.07985 D40 2.06903 0.02318 0.00000 -0.00237 -0.00136 2.06767 D41 2.10829 -0.01887 0.00000 -0.09168 -0.09130 2.01699 D42 -2.06753 -0.02318 0.00000 -0.13455 -0.13557 -2.20309 D43 0.00073 0.00000 0.00000 -0.05674 -0.05630 -0.05557 Item Value Threshold Converged? Maximum Force 0.206275 0.000450 NO RMS Force 0.031476 0.000300 NO Maximum Displacement 0.179350 0.001800 NO RMS Displacement 0.054100 0.001200 NO Predicted change in Energy=-2.918784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663543 1.052303 -0.016876 2 6 0 -1.273207 0.852534 -0.325208 3 6 0 -2.163240 3.484222 -0.292455 4 6 0 -3.149390 2.468213 -0.019541 5 1 0 -3.124636 0.487541 -0.857335 6 1 0 -3.844353 2.636017 -0.870757 7 1 0 -2.523338 4.494271 -0.288897 8 1 0 -0.922338 -0.159992 -0.314343 9 6 0 -0.980707 3.161122 1.550697 10 1 0 -0.187419 3.935817 1.571924 11 1 0 -1.657062 3.329984 2.410541 12 6 0 -0.474859 1.942898 1.559506 13 1 0 0.630561 1.941678 1.504552 14 1 0 -0.791701 1.373549 2.454315 15 1 0 -0.869877 1.382896 -1.163962 16 1 0 -1.503126 3.326937 -1.121717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438058 0.000000 3 C 2.498095 2.778312 0.000000 4 C 1.496949 2.494777 1.441960 0.000000 5 H 1.112625 1.960655 3.197416 2.150715 0.000000 6 H 2.152109 3.176354 1.969778 1.111621 2.265860 7 H 3.455546 3.850506 1.072325 2.137616 4.091279 8 H 2.142415 1.071651 3.849755 3.457474 2.358867 9 C 3.120311 2.989006 2.213591 2.765674 4.188447 10 H 4.119481 3.779507 2.753854 3.668772 5.139956 11 H 3.477526 3.710717 2.754305 2.979092 4.572994 12 C 2.840506 2.319137 2.942119 3.149993 3.870465 13 H 3.735887 2.856325 3.662513 4.109517 4.668462 14 H 3.116693 2.868632 3.725696 3.588447 4.146640 15 H 2.154607 1.071199 2.616846 2.771965 2.445325 16 H 2.782302 2.609590 1.071524 2.159256 3.280452 6 7 8 9 10 6 H 0.000000 7 H 2.353030 0.000000 8 H 4.082332 4.921993 0.000000 9 C 3.786772 2.746107 3.809407 0.000000 10 H 4.585775 3.038263 4.568781 1.109012 0.000000 11 H 4.004092 3.064795 4.488289 1.106934 1.797265 12 C 4.211897 3.757973 2.851963 1.319102 2.013579 13 H 5.113615 4.436133 3.183849 2.021227 2.156436 14 H 4.687069 4.501410 3.167694 2.011882 2.776506 15 H 3.240954 3.630472 1.762131 3.247113 3.803712 16 H 2.453914 1.759855 3.625995 2.728042 3.059006 11 12 13 14 15 11 H 0.000000 12 C 2.011435 0.000000 13 H 2.825142 1.106786 0.000000 14 H 2.139720 1.106902 1.802124 0.000000 15 H 4.145827 2.808365 3.111996 3.619133 0.000000 16 H 3.535612 3.187766 3.656344 4.136406 2.045015 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 1.246033 -0.691316 -0.561035 2 6 0 0.568079 -1.383714 0.501497 3 6 0 0.388896 1.388715 0.524905 4 6 0 1.168063 0.803422 -0.537911 5 1 0 2.289637 -1.023520 -0.364913 6 1 0 2.165779 1.238329 -0.311813 7 1 0 0.338767 2.459861 0.528805 8 1 0 0.615456 -2.454112 0.480533 9 6 0 -1.564335 0.603705 -0.159665 10 1 0 -2.341285 1.028803 0.507828 11 1 0 -1.734340 0.988938 -1.183382 12 6 0 -1.561275 -0.715029 -0.128672 13 1 0 -2.274252 -1.124048 0.612506 14 1 0 -1.785389 -1.149288 -1.121861 15 1 0 0.706927 -1.019115 1.499122 16 1 0 0.545937 1.019462 1.518462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4232797 3.3635817 2.3050081 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 222.9215439529 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= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.002669 -0.002785 -0.021358 Ang= -2.49 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=4723759. 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) = -231.381906108 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0034 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 -0.018361152 0.098510411 -0.084296178 2 6 0.024458344 0.002600671 0.079398806 3 6 0.018724554 0.011330121 0.082670466 4 6 0.047920442 -0.088223209 -0.083296913 5 1 -0.031972842 -0.014562863 0.044051227 6 1 -0.034754870 -0.008312303 0.043147838 7 1 -0.001143453 0.004600520 0.003299071 8 1 0.001710263 -0.004404158 0.003397430 9 6 -0.054341937 0.146469119 -0.010715374 10 1 -0.023108380 -0.001601870 -0.014263530 11 1 -0.004032580 0.008737202 -0.029230363 12 6 0.061957100 -0.139341737 -0.010302997 13 1 -0.018396552 -0.015004135 -0.012695850 14 1 0.001547947 -0.011131013 -0.029799789 15 1 0.010683818 0.018453309 0.009361584 16 1 0.019109298 -0.008120065 0.009274572 ------------------------------------------------------------------- Cartesian Forces: Max 0.146469119 RMS 0.047244098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144806484 RMS 0.024363401 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.07583 -0.00356 0.00074 0.01189 0.01294 Eigenvalues --- 0.01914 0.02129 0.02955 0.03299 0.03680 Eigenvalues --- 0.04266 0.04667 0.04851 0.04932 0.05219 Eigenvalues --- 0.05755 0.05798 0.06099 0.06653 0.07369 Eigenvalues --- 0.08880 0.09372 0.10393 0.11138 0.12343 Eigenvalues --- 0.16630 0.18197 0.22070 0.27640 0.28773 Eigenvalues --- 0.29402 0.29705 0.29912 0.30114 0.30244 Eigenvalues --- 0.35989 0.36783 0.39872 0.39897 0.40973 Eigenvalues --- 0.41208 0.88590 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D24 D6 1 0.58512 0.56895 0.19188 -0.18934 0.16696 R2 D25 A12 A6 R1 1 0.16585 -0.16382 0.11427 0.11137 -0.10851 RFO step: Lambda0=5.530480659D-02 Lambda=-1.31701481D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.04287102 RMS(Int)= 0.00444850 Iteration 2 RMS(Cart)= 0.00591074 RMS(Int)= 0.00056220 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00056218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71754 0.01934 0.00000 -0.02688 -0.02695 2.69058 R2 2.82882 -0.07291 0.00000 -0.03659 -0.03640 2.79242 R3 2.10256 -0.01263 0.00000 -0.01168 -0.01168 2.09088 R4 2.02513 0.00476 0.00000 0.00168 0.00168 2.02681 R5 4.38253 -0.06078 0.00000 0.24009 0.23998 4.62251 R6 2.02427 0.00583 0.00000 0.00072 0.00072 2.02499 R7 2.72491 0.01891 0.00000 -0.01316 -0.01292 2.71199 R8 2.02640 0.00473 0.00000 0.00349 0.00349 2.02989 R9 4.18308 -0.06253 0.00000 -0.06559 -0.06560 4.11748 R10 2.02489 0.00579 0.00000 0.00171 0.00171 2.02660 R11 2.10066 -0.01257 0.00000 -0.01346 -0.01346 2.08720 R12 2.09573 -0.01792 0.00000 -0.01395 -0.01395 2.08177 R13 2.09180 -0.01891 0.00000 -0.01654 -0.01654 2.07526 R14 2.49274 0.14481 0.00000 0.02836 0.02819 2.52093 R15 2.09152 -0.01773 0.00000 -0.01800 -0.01800 2.07352 R16 2.09174 -0.01881 0.00000 -0.01823 -0.01823 2.07351 A1 2.03175 0.01123 0.00000 0.00992 0.00991 2.04166 A2 1.73979 0.03771 0.00000 0.04836 0.04776 1.78755 A3 1.92226 -0.01030 0.00000 0.00736 0.00627 1.92852 A4 2.03267 0.00482 0.00000 0.02094 0.02006 2.05273 A5 1.66419 0.01847 0.00000 -0.03340 -0.03311 1.63108 A6 2.05232 -0.00813 0.00000 0.02969 0.02743 2.07975 A7 1.89998 -0.01398 0.00000 -0.00295 -0.00271 1.89727 A8 1.93099 0.00774 0.00000 0.01771 0.01625 1.94724 A9 1.84828 -0.01163 0.00000 -0.05498 -0.05443 1.79385 A10 2.01905 0.00514 0.00000 -0.00267 -0.00283 2.01623 A11 1.67590 0.01770 0.00000 0.01863 0.01907 1.69497 A12 2.05371 -0.00815 0.00000 0.02909 0.02931 2.08302 A13 1.89032 -0.01382 0.00000 -0.02146 -0.02179 1.86853 A14 1.92592 0.00762 0.00000 0.00852 0.00747 1.93339 A15 1.86907 -0.01092 0.00000 -0.04288 -0.04319 1.82588 A16 2.03178 0.01066 0.00000 0.00822 0.00866 2.04044 A17 1.92522 -0.01045 0.00000 0.00655 0.00539 1.93061 A18 1.74799 0.03782 0.00000 0.04930 0.04864 1.79662 A19 1.87141 -0.00731 0.00000 -0.03580 -0.03576 1.83565 A20 1.87351 -0.01060 0.00000 -0.02778 -0.02799 1.84552 A21 1.92327 -0.01356 0.00000 0.01194 0.01191 1.93518 A22 1.89192 -0.00126 0.00000 0.01174 0.01066 1.90259 A23 1.95055 0.02151 0.00000 0.01978 0.01973 1.97028 A24 1.94981 0.00946 0.00000 0.01614 0.01625 1.96606 A25 1.87210 -0.01295 0.00000 -0.03695 -0.03710 1.83500 A26 1.87858 -0.00680 0.00000 -0.02845 -0.02789 1.85069 A27 1.89293 -0.01108 0.00000 -0.02592 -0.02537 1.86756 A28 1.96459 0.02075 0.00000 0.03484 0.03368 1.99827 A29 1.95051 0.00926 0.00000 0.02478 0.02345 1.97396 A30 1.90229 -0.00114 0.00000 0.02603 0.02445 1.92675 D1 3.13172 -0.00283 0.00000 -0.01537 -0.01609 3.11562 D2 1.13921 0.00102 0.00000 0.00086 0.00046 1.13967 D3 -0.79919 0.00604 0.00000 0.07602 0.07650 -0.72269 D4 -1.08607 0.01466 0.00000 0.02985 0.02964 -1.05644 D5 -3.07858 0.01851 0.00000 0.04608 0.04619 -3.03239 D6 1.26621 0.02353 0.00000 0.12124 0.12223 1.38844 D7 -0.03063 -0.00027 0.00000 -0.04012 -0.04016 -0.07078 D8 1.94477 0.04720 0.00000 0.03238 0.03234 1.97711 D9 -1.99352 -0.04778 0.00000 -0.11251 -0.11250 -2.10602 D10 -0.01812 -0.00030 0.00000 -0.04002 -0.04000 -0.05812 D11 -0.98546 0.01614 0.00000 0.01848 0.01810 -0.96736 D12 -3.10357 0.00255 0.00000 0.01370 0.01314 -3.09043 D13 1.12391 0.01354 0.00000 0.01230 0.01208 1.13599 D14 -3.08560 0.00682 0.00000 0.01140 0.01148 -3.07412 D15 1.07947 -0.00677 0.00000 0.00661 0.00652 1.08599 D16 -0.97623 0.00422 0.00000 0.00521 0.00546 -0.97077 D17 1.12092 0.01130 0.00000 0.02224 0.02264 1.14356 D18 -0.99719 -0.00229 0.00000 0.01746 0.01768 -0.97951 D19 -3.05290 0.00870 0.00000 0.01606 0.01662 -3.03627 D20 -3.13885 0.00296 0.00000 -0.01401 -0.01367 3.13067 D21 1.06992 -0.01462 0.00000 -0.05872 -0.05893 1.01098 D22 -1.15520 -0.00123 0.00000 -0.02905 -0.02893 -1.18414 D23 3.05356 -0.01882 0.00000 -0.07377 -0.07419 2.97936 D24 0.81510 -0.00597 0.00000 -0.05837 -0.05813 0.75697 D25 -1.25932 -0.02356 0.00000 -0.10308 -0.10339 -1.36271 D26 -3.05978 -0.00246 0.00000 0.02487 0.02467 -3.03511 D27 -1.03003 -0.01289 0.00000 0.00665 0.00699 -1.02304 D28 1.09690 -0.01607 0.00000 0.01605 0.01616 1.11306 D29 -0.97237 0.00671 0.00000 0.02351 0.02299 -0.94939 D30 1.05738 -0.00373 0.00000 0.00529 0.00531 1.06269 D31 -3.09888 -0.00691 0.00000 0.01470 0.01448 -3.08440 D32 1.10465 0.00232 0.00000 -0.00144 -0.00136 1.10329 D33 3.13441 -0.00811 0.00000 -0.01966 -0.01904 3.11537 D34 -1.02185 -0.01129 0.00000 -0.01026 -0.00987 -1.03172 D35 -0.06406 0.00018 0.00000 -0.02016 -0.01988 -0.08393 D36 1.99904 -0.00448 0.00000 -0.05858 -0.05911 1.93993 D37 -2.13662 0.01649 0.00000 0.02037 0.02102 -2.11560 D38 -2.14295 0.00448 0.00000 0.00412 0.00444 -2.13851 D39 -0.07985 -0.00018 0.00000 -0.03430 -0.03480 -0.11465 D40 2.06767 0.02079 0.00000 0.04465 0.04534 2.11301 D41 2.01699 -0.01600 0.00000 -0.03670 -0.03661 1.98039 D42 -2.20309 -0.02067 0.00000 -0.07512 -0.07584 -2.27893 D43 -0.05557 0.00031 0.00000 0.00382 0.00429 -0.05128 Item Value Threshold Converged? Maximum Force 0.144806 0.000450 NO RMS Force 0.024363 0.000300 NO Maximum Displacement 0.161862 0.001800 NO RMS Displacement 0.045703 0.001200 NO Predicted change in Energy=-2.455934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.659215 1.050214 -0.045334 2 6 0 -1.296687 0.821803 -0.389632 3 6 0 -2.132469 3.465104 -0.276602 4 6 0 -3.120662 2.453925 -0.030500 5 1 0 -3.200107 0.472743 -0.818756 6 1 0 -3.858948 2.629095 -0.833097 7 1 0 -2.493997 4.476596 -0.271073 8 1 0 -0.944558 -0.191239 -0.379808 9 6 0 -0.994499 3.182998 1.559953 10 1 0 -0.244303 3.989712 1.561147 11 1 0 -1.704875 3.353902 2.379809 12 6 0 -0.448347 1.966521 1.598704 13 1 0 0.645357 1.955917 1.511084 14 1 0 -0.767999 1.378627 2.468285 15 1 0 -0.859452 1.383077 -1.190931 16 1 0 -1.417472 3.320993 -1.062806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423796 0.000000 3 C 2.482467 2.774590 0.000000 4 C 1.477687 2.473800 1.435122 0.000000 5 H 1.106444 1.982170 3.223043 2.133715 0.000000 6 H 2.133728 3.166725 1.997330 1.104496 2.254801 7 H 3.437783 3.847743 1.074173 2.131146 4.102364 8 H 2.143158 1.072541 3.845859 3.443013 2.391871 9 C 3.145948 3.076921 2.178875 2.753481 4.227108 10 H 4.129556 3.866355 2.686580 3.628419 5.173953 11 H 3.478371 3.774645 2.692903 2.936665 4.557150 12 C 2.903518 2.446127 2.932371 3.167513 3.955714 13 H 3.763367 2.944566 3.631775 4.099683 4.734506 14 H 3.162725 2.959265 3.708041 3.596556 4.188127 15 H 2.159244 1.071580 2.606033 2.757968 2.538875 16 H 2.780937 2.591081 1.072430 2.172169 3.368957 6 7 8 9 10 6 H 0.000000 7 H 2.364788 0.000000 8 H 4.080860 4.919479 0.000000 9 C 3.773402 2.697137 3.892383 0.000000 10 H 4.544155 2.941974 4.662405 1.101628 0.000000 11 H 3.935498 2.985018 4.556489 1.098183 1.791014 12 C 4.240856 3.739149 2.969287 1.334017 2.033801 13 H 5.122218 4.402892 3.273161 2.048718 2.220434 14 H 4.692201 4.481134 3.256883 2.032762 2.813347 15 H 3.267657 3.617698 1.773029 3.290185 3.840168 16 H 2.547998 1.766683 3.609142 2.660229 2.951041 11 12 13 14 15 11 H 0.000000 12 C 2.028254 0.000000 13 H 2.869257 1.097259 0.000000 14 H 2.187984 1.097254 1.801963 0.000000 15 H 4.165222 2.879493 3.145391 3.660361 0.000000 16 H 3.454748 3.139656 3.569819 4.082059 2.020723 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 1.311020 -0.580356 -0.558940 2 6 0 0.750483 -1.347454 0.501510 3 6 0 0.255884 1.382492 0.534932 4 6 0 1.090210 0.880200 -0.519191 5 1 0 2.389821 -0.811496 -0.475381 6 1 0 2.043548 1.413324 -0.355367 7 1 0 0.118905 2.447803 0.548970 8 1 0 0.883692 -2.411220 0.469870 9 6 0 -1.614129 0.506699 -0.160435 10 1 0 -2.388650 0.909634 0.511386 11 1 0 -1.773180 0.907158 -1.170554 12 6 0 -1.551628 -0.825697 -0.140049 13 1 0 -2.191510 -1.299608 0.614893 14 1 0 -1.721121 -1.279721 -1.124478 15 1 0 0.807905 -0.972900 1.503855 16 1 0 0.379548 1.001728 1.529836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4488242 3.2897068 2.2786660 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 222.5232178976 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= 8.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 -0.005031 -0.001066 -0.040317 Ang= -4.66 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=4723758. 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) = -231.406731365 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0032 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 -0.013767137 0.085167942 -0.080072358 2 6 0.019234134 -0.003498707 0.064613972 3 6 0.010158964 0.010759833 0.070429801 4 6 0.043505922 -0.072710125 -0.078662103 5 1 -0.025342862 -0.016294200 0.044648788 6 1 -0.031491052 -0.003340864 0.042057398 7 1 -0.001098589 0.003363992 0.001153905 8 1 0.000203461 -0.003780387 0.000952185 9 6 -0.041507958 0.108680578 -0.009654547 10 1 -0.017777223 -0.002220075 -0.014338122 11 1 -0.004427288 0.005914373 -0.024324689 12 6 0.048155731 -0.098620190 -0.003410167 13 1 -0.014262969 -0.011959943 -0.012335490 14 1 -0.000351836 -0.011194823 -0.025378187 15 1 0.011378771 0.017175214 0.012636718 16 1 0.017389931 -0.007442615 0.011682897 ------------------------------------------------------------------- Cartesian Forces: Max 0.108680578 RMS 0.038693241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106050722 RMS 0.019531431 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.08328 -0.00128 0.00078 0.01187 0.01304 Eigenvalues --- 0.01987 0.02147 0.02950 0.03292 0.03672 Eigenvalues --- 0.04260 0.04653 0.04824 0.04974 0.05212 Eigenvalues --- 0.05748 0.05783 0.06091 0.06638 0.07345 Eigenvalues --- 0.08751 0.09348 0.10381 0.11036 0.12272 Eigenvalues --- 0.16539 0.18181 0.21967 0.27622 0.28772 Eigenvalues --- 0.29402 0.29703 0.29895 0.30067 0.30276 Eigenvalues --- 0.35976 0.36759 0.39872 0.39896 0.40972 Eigenvalues --- 0.41206 0.88313 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D24 D6 1 0.59984 0.54678 0.19651 -0.18647 0.18098 R2 D25 R1 R7 A12 1 0.17504 -0.16617 -0.11109 -0.10855 0.10788 RFO step: Lambda0=3.317187965D-02 Lambda=-1.11917865D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.04596944 RMS(Int)= 0.00309217 Iteration 2 RMS(Cart)= 0.00368371 RMS(Int)= 0.00065940 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00065940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69058 0.01408 0.00000 -0.01419 -0.01393 2.67666 R2 2.79242 -0.05677 0.00000 -0.03986 -0.03959 2.75283 R3 2.09088 -0.01032 0.00000 -0.01524 -0.01524 2.07564 R4 2.02681 0.00365 0.00000 0.00326 0.00326 2.03006 R5 4.62251 -0.04952 0.00000 -0.08892 -0.08894 4.53357 R6 2.02499 0.00419 0.00000 0.00114 0.00114 2.02613 R7 2.71199 0.01343 0.00000 -0.02923 -0.02925 2.68273 R8 2.02989 0.00354 0.00000 0.00114 0.00114 2.03103 R9 4.11748 -0.05232 0.00000 0.22316 0.22302 4.34050 R10 2.02660 0.00403 0.00000 -0.00022 -0.00022 2.02638 R11 2.08720 -0.01004 0.00000 -0.01277 -0.01277 2.07442 R12 2.08177 -0.01375 0.00000 -0.01792 -0.01792 2.06385 R13 2.07526 -0.01438 0.00000 -0.01740 -0.01740 2.05786 R14 2.52093 0.10605 0.00000 0.02107 0.02080 2.54173 R15 2.07352 -0.01312 0.00000 -0.01151 -0.01151 2.06201 R16 2.07351 -0.01401 0.00000 -0.01483 -0.01483 2.05868 A1 2.04166 0.00934 0.00000 0.00602 0.00631 2.04798 A2 1.78755 0.03217 0.00000 0.05453 0.05342 1.84097 A3 1.92852 -0.00715 0.00000 0.01801 0.01632 1.94484 A4 2.05273 0.00421 0.00000 -0.00320 -0.00342 2.04931 A5 1.63108 0.01473 0.00000 0.02445 0.02512 1.65620 A6 2.07975 -0.00597 0.00000 0.02855 0.02879 2.10855 A7 1.89727 -0.01061 0.00000 -0.01860 -0.01906 1.87820 A8 1.94724 0.00624 0.00000 0.00655 0.00528 1.95252 A9 1.79385 -0.01217 0.00000 -0.05392 -0.05423 1.73962 A10 2.01623 0.00453 0.00000 0.02286 0.02189 2.03812 A11 1.69497 0.01485 0.00000 -0.03149 -0.03107 1.66390 A12 2.08302 -0.00604 0.00000 0.02921 0.02671 2.10973 A13 1.86853 -0.01108 0.00000 -0.00346 -0.00326 1.86527 A14 1.93339 0.00605 0.00000 0.01717 0.01556 1.94895 A15 1.82588 -0.01108 0.00000 -0.05980 -0.05927 1.76661 A16 2.04044 0.00868 0.00000 0.00693 0.00682 2.04726 A17 1.93061 -0.00688 0.00000 0.01950 0.01786 1.94847 A18 1.79662 0.03156 0.00000 0.05356 0.05246 1.84908 A19 1.83565 -0.00694 0.00000 -0.03226 -0.03159 1.80406 A20 1.84552 -0.00977 0.00000 -0.02616 -0.02568 1.81983 A21 1.93518 -0.00977 0.00000 -0.03602 -0.03623 1.89895 A22 1.90259 -0.00063 0.00000 0.02755 0.02587 1.92846 A23 1.97028 0.01713 0.00000 0.03724 0.03596 2.00624 A24 1.96606 0.00731 0.00000 0.02228 0.02087 1.98694 A25 1.83500 -0.00831 0.00000 0.01695 0.01690 1.85190 A26 1.85069 -0.00673 0.00000 -0.03828 -0.03830 1.81239 A27 1.86756 -0.01051 0.00000 -0.03137 -0.03158 1.83598 A28 1.99827 0.01608 0.00000 0.01612 0.01612 2.01439 A29 1.97396 0.00655 0.00000 0.01536 0.01551 1.98948 A30 1.92675 -0.00056 0.00000 0.01314 0.01186 1.93861 D1 3.11562 -0.00362 0.00000 0.01567 0.01535 3.13098 D2 1.13967 -0.00124 0.00000 0.02373 0.02364 1.16331 D3 -0.72269 0.00550 0.00000 0.06545 0.06520 -0.65749 D4 -1.05644 0.01600 0.00000 0.08122 0.08153 -0.97490 D5 -3.03239 0.01838 0.00000 0.08928 0.08982 -2.94257 D6 1.38844 0.02512 0.00000 0.13101 0.13138 1.51982 D7 -0.07078 0.00014 0.00000 0.04146 0.04148 -0.02930 D8 1.97711 0.04231 0.00000 0.13156 0.13165 2.10877 D9 -2.10602 -0.04283 0.00000 -0.04757 -0.04765 -2.15366 D10 -0.05812 -0.00066 0.00000 0.04253 0.04253 -0.01559 D11 -0.96736 0.01378 0.00000 -0.00181 -0.00188 -0.96924 D12 -3.09043 0.00278 0.00000 -0.00999 -0.00966 -3.10010 D13 1.13599 0.01189 0.00000 0.00917 0.00880 1.14479 D14 -3.07412 0.00575 0.00000 -0.00378 -0.00350 -3.07762 D15 1.08599 -0.00526 0.00000 -0.01196 -0.01128 1.07471 D16 -0.97077 0.00385 0.00000 0.00720 0.00718 -0.96359 D17 1.14356 0.00946 0.00000 0.02427 0.02379 1.16735 D18 -0.97951 -0.00155 0.00000 0.01609 0.01600 -0.96351 D19 -3.03627 0.00756 0.00000 0.03525 0.03446 -3.00181 D20 3.13067 0.00380 0.00000 0.01428 0.01506 -3.13746 D21 1.01098 -0.01576 0.00000 -0.05376 -0.05361 0.95738 D22 -1.18414 0.00097 0.00000 -0.00001 0.00039 -1.18375 D23 2.97936 -0.01859 0.00000 -0.06804 -0.06828 2.91109 D24 0.75697 -0.00478 0.00000 -0.08201 -0.08246 0.67451 D25 -1.36271 -0.02434 0.00000 -0.15004 -0.15113 -1.51384 D26 -3.03511 -0.00255 0.00000 -0.00839 -0.00769 -3.04280 D27 -1.02304 -0.01055 0.00000 -0.00290 -0.00258 -1.02562 D28 1.11306 -0.01345 0.00000 -0.01306 -0.01258 1.10048 D29 -0.94939 0.00517 0.00000 0.00218 0.00228 -0.94710 D30 1.06269 -0.00283 0.00000 0.00767 0.00739 1.07008 D31 -3.08440 -0.00572 0.00000 -0.00249 -0.00261 -3.08701 D32 1.10329 0.00168 0.00000 -0.00868 -0.00892 1.09437 D33 3.11537 -0.00631 0.00000 -0.00318 -0.00381 3.11156 D34 -1.03172 -0.00921 0.00000 -0.01334 -0.01381 -1.04553 D35 -0.08393 0.00064 0.00000 0.01231 0.01206 -0.07187 D36 1.93993 -0.00446 0.00000 -0.01503 -0.01535 1.92458 D37 -2.11560 0.01499 0.00000 0.03178 0.03169 -2.08392 D38 -2.13851 0.00487 0.00000 0.05326 0.05388 -2.08462 D39 -0.11465 -0.00023 0.00000 0.02592 0.02647 -0.08817 D40 2.11301 0.01922 0.00000 0.07274 0.07351 2.18652 D41 1.98039 -0.01357 0.00000 -0.03066 -0.03129 1.94910 D42 -2.27893 -0.01866 0.00000 -0.05800 -0.05870 -2.33763 D43 -0.05128 0.00079 0.00000 -0.01118 -0.01166 -0.06294 Item Value Threshold Converged? Maximum Force 0.106051 0.000450 NO RMS Force 0.019531 0.000300 NO Maximum Displacement 0.140221 0.001800 NO RMS Displacement 0.047308 0.001200 NO Predicted change in Energy=-2.843837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647639 1.081227 -0.060314 2 6 0 -1.283488 0.858608 -0.369823 3 6 0 -2.163659 3.472914 -0.343243 4 6 0 -3.118370 2.459803 -0.064826 5 1 0 -3.213874 0.461475 -0.768641 6 1 0 -3.933150 2.606981 -0.785587 7 1 0 -2.519206 4.487174 -0.340549 8 1 0 -0.932663 -0.156676 -0.357051 9 6 0 -0.969479 3.179952 1.596814 10 1 0 -0.236187 3.988740 1.566462 11 1 0 -1.696646 3.354153 2.388486 12 6 0 -0.447201 1.940479 1.601391 13 1 0 0.636790 1.888624 1.487698 14 1 0 -0.784058 1.320985 2.431788 15 1 0 -0.788098 1.442960 -1.119952 16 1 0 -1.401305 3.322590 -1.082210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416426 0.000000 3 C 2.456512 2.758624 0.000000 4 C 1.456736 2.454310 1.419642 0.000000 5 H 1.098381 2.010761 3.217558 2.120800 0.000000 6 H 2.122848 3.201621 2.019061 1.097736 2.262928 7 H 3.419869 3.833321 1.074776 2.131960 4.107563 8 H 2.135790 1.074264 3.832684 3.421794 2.399050 9 C 3.157046 3.058578 2.296892 2.810230 4.245327 10 H 4.112802 3.826718 2.761920 3.647702 5.173097 11 H 3.473788 3.742554 2.773905 2.973196 4.542798 12 C 2.888167 2.399064 3.012671 3.190787 3.931792 13 H 3.719638 2.863352 3.702004 4.103389 4.685663 14 H 3.121056 2.883096 3.772916 3.602637 4.109198 15 H 2.170616 1.072182 2.572189 2.752712 2.640288 16 H 2.760676 2.567603 1.072312 2.174347 3.401428 6 7 8 9 10 6 H 0.000000 7 H 2.394247 0.000000 8 H 4.101752 4.907416 0.000000 9 C 3.845448 2.804257 3.866786 0.000000 10 H 4.594446 3.016174 4.622712 1.092144 0.000000 11 H 3.954106 3.067242 4.521899 1.088973 1.792028 12 C 4.277117 3.814445 2.910195 1.345023 2.059398 13 H 5.154436 4.478309 3.170101 2.063864 2.275693 14 H 4.682101 4.552070 3.159618 2.046295 2.857599 15 H 3.370177 3.587679 1.778132 3.229684 3.741981 16 H 2.647701 1.776519 3.584798 2.717349 2.969296 11 12 13 14 15 11 H 0.000000 12 C 2.044286 0.000000 13 H 2.898986 1.091169 0.000000 14 H 2.229006 1.089406 1.797868 0.000000 15 H 4.097225 2.787373 3.004790 3.553836 0.000000 16 H 3.483382 3.165795 3.579737 4.090916 1.977487 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 1.245155 -0.678592 -0.539285 2 6 0 0.598981 -1.377505 0.509639 3 6 0 0.441729 1.376461 0.540399 4 6 0 1.179339 0.776433 -0.513775 5 1 0 2.284580 -1.033519 -0.531318 6 1 0 2.179938 1.226306 -0.475815 7 1 0 0.395414 2.450205 0.548864 8 1 0 0.638204 -2.450806 0.486612 9 6 0 -1.606787 0.626477 -0.178503 10 1 0 -2.307262 1.111971 0.504438 11 1 0 -1.705997 1.037432 -1.182065 12 6 0 -1.614766 -0.717920 -0.138265 13 1 0 -2.253618 -1.159726 0.628107 14 1 0 -1.781214 -1.189016 -1.106339 15 1 0 0.613533 -0.998725 1.512578 16 1 0 0.474514 0.973757 1.533680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414602 3.2626426 2.2665856 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 222.3966729429 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= 8.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 0.004842 0.000002 0.043694 Ang= 5.04 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=4723709. 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) = -231.435747218 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0029 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 -0.003544456 0.066013082 -0.076287877 2 6 0.009532784 -0.008829713 0.053198420 3 6 -0.000064322 0.011926692 0.054987177 4 6 0.039264935 -0.054036399 -0.074731272 5 1 -0.020302567 -0.017522346 0.043306273 6 1 -0.027062039 0.001338724 0.042445431 7 1 -0.001791432 0.002089483 -0.001069861 8 1 -0.000515149 -0.002876902 -0.001015188 9 6 -0.022881481 0.072394582 -0.000457665 10 1 -0.013666827 -0.000736710 -0.014871534 11 1 -0.006582852 0.005465866 -0.020215148 12 6 0.034587281 -0.065123425 -0.001922028 13 1 -0.011185410 -0.008912596 -0.012252638 14 1 -0.002882878 -0.010574806 -0.021687204 15 1 0.010200500 0.015471501 0.015370798 16 1 0.016893916 -0.006087034 0.015202315 ------------------------------------------------------------------- Cartesian Forces: Max 0.076287877 RMS 0.030864134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072505903 RMS 0.015225714 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.09125 -0.00311 0.00077 0.01193 0.01319 Eigenvalues --- 0.02101 0.02223 0.02945 0.03284 0.03698 Eigenvalues --- 0.04256 0.04611 0.04791 0.04895 0.05224 Eigenvalues --- 0.05740 0.05768 0.05938 0.06621 0.07300 Eigenvalues --- 0.08512 0.09310 0.10374 0.10852 0.12211 Eigenvalues --- 0.16443 0.18195 0.21837 0.27747 0.28772 Eigenvalues --- 0.29402 0.29702 0.29877 0.30045 0.30328 Eigenvalues --- 0.35965 0.36754 0.39871 0.39895 0.40971 Eigenvalues --- 0.41212 0.88178 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D3 D24 1 0.57283 0.55156 0.19630 0.19548 -0.19488 D6 D25 R1 R7 D40 1 0.18757 -0.18756 -0.12025 -0.11924 0.11824 RFO step: Lambda0=1.303031227D-02 Lambda=-9.55655111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04970524 RMS(Int)= 0.00188179 Iteration 2 RMS(Cart)= 0.00176360 RMS(Int)= 0.00080639 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00080639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67666 0.00652 0.00000 -0.01775 -0.01730 2.65935 R2 2.75283 -0.03660 0.00000 -0.01558 -0.01508 2.73775 R3 2.07564 -0.00757 0.00000 -0.01303 -0.01303 2.06261 R4 2.03006 0.00254 0.00000 0.00265 0.00265 2.03272 R5 4.53357 -0.03924 0.00000 -0.16469 -0.16494 4.36863 R6 2.02613 0.00239 0.00000 0.00050 0.00050 2.02663 R7 2.68273 0.00634 0.00000 -0.03377 -0.03376 2.64898 R8 2.03103 0.00256 0.00000 0.00077 0.00077 2.03180 R9 4.34050 -0.04003 0.00000 0.17113 0.17109 4.51159 R10 2.02638 0.00239 0.00000 -0.00069 -0.00069 2.02569 R11 2.07442 -0.00760 0.00000 -0.01242 -0.01242 2.06201 R12 2.06385 -0.00931 0.00000 -0.01260 -0.01260 2.05125 R13 2.05786 -0.00943 0.00000 -0.01058 -0.01058 2.04728 R14 2.54173 0.07251 0.00000 0.01452 0.01401 2.55574 R15 2.06201 -0.00941 0.00000 -0.00863 -0.00863 2.05338 R16 2.05868 -0.00963 0.00000 -0.00982 -0.00982 2.04885 A1 2.04798 0.00802 0.00000 0.00871 0.00937 2.05734 A2 1.84097 0.02583 0.00000 0.05779 0.05598 1.89695 A3 1.94484 -0.00425 0.00000 0.01578 0.01347 1.95832 A4 2.04931 0.00389 0.00000 -0.00142 -0.00158 2.04773 A5 1.65620 0.01137 0.00000 0.03923 0.04013 1.69633 A6 2.10855 -0.00425 0.00000 0.01496 0.01554 2.12409 A7 1.87820 -0.00758 0.00000 -0.02101 -0.02154 1.85666 A8 1.95252 0.00481 0.00000 0.00600 0.00497 1.95749 A9 1.73962 -0.01227 0.00000 -0.05174 -0.05233 1.68728 A10 2.03812 0.00418 0.00000 0.02226 0.02168 2.05979 A11 1.66390 0.01108 0.00000 -0.02172 -0.02150 1.64239 A12 2.10973 -0.00432 0.00000 0.01322 0.01081 2.12054 A13 1.86527 -0.00766 0.00000 0.00854 0.00838 1.87365 A14 1.94895 0.00473 0.00000 0.01715 0.01619 1.96515 A15 1.76661 -0.01170 0.00000 -0.06959 -0.06924 1.69737 A16 2.04726 0.00766 0.00000 0.01569 0.01540 2.06266 A17 1.94847 -0.00444 0.00000 0.01931 0.01626 1.96473 A18 1.84908 0.02568 0.00000 0.05916 0.05741 1.90649 A19 1.80406 -0.00761 0.00000 -0.03704 -0.03634 1.76772 A20 1.81983 -0.00976 0.00000 -0.03879 -0.03827 1.78157 A21 1.89895 -0.00522 0.00000 -0.02527 -0.02548 1.87347 A22 1.92846 -0.00003 0.00000 0.02391 0.02160 1.95006 A23 2.00624 0.01366 0.00000 0.03892 0.03770 2.04394 A24 1.98694 0.00493 0.00000 0.02181 0.02023 2.00717 A25 1.85190 -0.00470 0.00000 0.02741 0.02683 1.87873 A26 1.81239 -0.00668 0.00000 -0.03605 -0.03603 1.77637 A27 1.83598 -0.01084 0.00000 -0.04400 -0.04410 1.79188 A28 2.01439 0.01268 0.00000 0.01736 0.01752 2.03191 A29 1.98948 0.00530 0.00000 0.01442 0.01492 2.00440 A30 1.93861 0.00002 0.00000 0.00958 0.00793 1.94654 D1 3.13098 -0.00440 0.00000 0.00541 0.00507 3.13605 D2 1.16331 -0.00355 0.00000 0.00693 0.00658 1.16989 D3 -0.65749 0.00481 0.00000 0.03984 0.03924 -0.61825 D4 -0.97490 0.01676 0.00000 0.07983 0.08039 -0.89452 D5 -2.94257 0.01761 0.00000 0.08134 0.08190 -2.86067 D6 1.51982 0.02597 0.00000 0.11426 0.11455 1.63437 D7 -0.02930 -0.00010 0.00000 0.04185 0.04147 0.01216 D8 2.10877 0.03762 0.00000 0.15276 0.15244 2.26121 D9 -2.15366 -0.03812 0.00000 -0.05755 -0.05775 -2.21141 D10 -0.01559 -0.00040 0.00000 0.05335 0.05323 0.03764 D11 -0.96924 0.01174 0.00000 0.00680 0.00667 -0.96257 D12 -3.10010 0.00277 0.00000 -0.00812 -0.00760 -3.10770 D13 1.14479 0.01009 0.00000 0.01481 0.01423 1.15901 D14 -3.07762 0.00491 0.00000 -0.00209 -0.00186 -3.07948 D15 1.07471 -0.00405 0.00000 -0.01701 -0.01613 1.05858 D16 -0.96359 0.00327 0.00000 0.00593 0.00570 -0.95789 D17 1.16735 0.00767 0.00000 0.02149 0.02090 1.18824 D18 -0.96351 -0.00129 0.00000 0.00658 0.00662 -0.95688 D19 -3.00181 0.00603 0.00000 0.02951 0.02845 -2.97335 D20 -3.13746 0.00439 0.00000 0.02209 0.02275 -3.11471 D21 0.95738 -0.01664 0.00000 -0.06439 -0.06482 0.89256 D22 -1.18375 0.00321 0.00000 0.02613 0.02625 -1.15750 D23 2.91109 -0.01782 0.00000 -0.06035 -0.06131 2.84977 D24 0.67451 -0.00476 0.00000 -0.06769 -0.06763 0.60688 D25 -1.51384 -0.02579 0.00000 -0.15417 -0.15519 -1.66903 D26 -3.04280 -0.00278 0.00000 -0.01908 -0.01851 -3.06131 D27 -1.02562 -0.00958 0.00000 -0.02234 -0.02178 -1.04740 D28 1.10048 -0.01191 0.00000 -0.03132 -0.03068 1.06979 D29 -0.94710 0.00405 0.00000 -0.00134 -0.00146 -0.94856 D30 1.07008 -0.00275 0.00000 -0.00461 -0.00472 1.06535 D31 -3.08701 -0.00508 0.00000 -0.01359 -0.01363 -3.10064 D32 1.09437 0.00126 0.00000 -0.00978 -0.01036 1.08401 D33 3.11156 -0.00554 0.00000 -0.01305 -0.01363 3.09792 D34 -1.04553 -0.00787 0.00000 -0.02203 -0.02254 -1.06807 D35 -0.07187 0.00001 0.00000 0.01413 0.01385 -0.05803 D36 1.92458 -0.00452 0.00000 -0.00303 -0.00334 1.92124 D37 -2.08392 0.01333 0.00000 0.04276 0.04268 -2.04124 D38 -2.08462 0.00492 0.00000 0.05443 0.05503 -2.02959 D39 -0.08817 0.00040 0.00000 0.03728 0.03784 -0.05033 D40 2.18652 0.01824 0.00000 0.08307 0.08386 2.27038 D41 1.94910 -0.01263 0.00000 -0.03776 -0.03845 1.91065 D42 -2.33763 -0.01715 0.00000 -0.05491 -0.05564 -2.39327 D43 -0.06294 0.00069 0.00000 -0.00912 -0.00962 -0.07256 Item Value Threshold Converged? Maximum Force 0.072506 0.000450 NO RMS Force 0.015226 0.000300 NO Maximum Displacement 0.170584 0.001800 NO RMS Displacement 0.049829 0.001200 NO Predicted change in Energy=-3.283500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629966 1.107582 -0.077622 2 6 0 -1.262303 0.889368 -0.327194 3 6 0 -2.198371 3.494357 -0.392448 4 6 0 -3.114168 2.472751 -0.105010 5 1 0 -3.212872 0.450122 -0.725167 6 1 0 -3.995642 2.591885 -0.737036 7 1 0 -2.555115 4.508619 -0.387253 8 1 0 -0.911327 -0.127053 -0.299507 9 6 0 -0.945411 3.169963 1.613714 10 1 0 -0.228931 3.982924 1.550429 11 1 0 -1.691094 3.351128 2.378460 12 6 0 -0.453054 1.910719 1.582331 13 1 0 0.620816 1.814701 1.447112 14 1 0 -0.814450 1.260525 2.371092 15 1 0 -0.715230 1.487164 -1.029683 16 1 0 -1.391114 3.345234 -1.081775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407269 0.000000 3 C 2.445830 2.768835 0.000000 4 C 1.448754 2.446604 1.401779 0.000000 5 H 1.091488 2.038637 3.226031 2.117868 0.000000 6 H 2.122039 3.246179 2.040436 1.091166 2.280354 7 H 3.415923 3.843689 1.075184 2.130014 4.125316 8 H 2.127740 1.075669 3.844442 3.413110 2.410690 9 C 3.154641 3.011421 2.387431 2.853704 4.243734 10 H 4.084496 3.763431 2.809299 3.653176 5.153923 11 H 3.456489 3.683027 2.820599 2.994046 4.512665 12 C 2.852967 2.311780 3.074702 3.200707 3.882587 13 H 3.659565 2.747825 3.762053 4.097832 4.612812 14 H 3.052162 2.760268 3.813449 3.590164 3.999500 15 H 2.171799 1.072445 2.575771 2.753417 2.721470 16 H 2.747756 2.572403 1.071949 2.164304 3.439134 6 7 8 9 10 6 H 0.000000 7 H 2.423084 0.000000 8 H 4.134858 4.919268 0.000000 9 C 3.894112 2.896034 3.812071 0.000000 10 H 4.621211 3.072799 4.558491 1.085474 0.000000 11 H 3.948887 3.120174 4.458395 1.083375 1.795195 12 C 4.288750 3.879046 2.811378 1.352440 2.084533 13 H 5.165869 4.550673 3.027962 2.077873 2.331080 14 H 4.642516 4.603096 3.011123 2.058330 2.903063 15 H 3.473780 3.595425 1.782500 3.142028 3.622469 16 H 2.733121 1.786260 3.591506 2.737705 2.947170 11 12 13 14 15 11 H 0.000000 12 C 2.059452 0.000000 13 H 2.927960 1.086601 0.000000 14 H 2.266975 1.084206 1.794670 0.000000 15 H 4.005260 2.659088 2.833163 3.409762 0.000000 16 H 3.473219 3.167845 3.575704 4.074413 1.977866 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 1.168745 -0.785207 -0.505235 2 6 0 0.413679 -1.400570 0.510447 3 6 0 0.621150 1.360387 0.533345 4 6 0 1.268345 0.660076 -0.494122 5 1 0 2.147580 -1.265752 -0.553249 6 1 0 2.299008 1.009479 -0.573469 7 1 0 0.675636 2.434156 0.524848 8 1 0 0.341293 -2.473618 0.490691 9 6 0 -1.568516 0.752716 -0.198721 10 1 0 -2.187511 1.319137 0.489949 11 1 0 -1.596827 1.168807 -1.198606 12 6 0 -1.654138 -0.595647 -0.138059 13 1 0 -2.302785 -1.004770 0.631731 14 1 0 -1.811307 -1.085501 -1.092441 15 1 0 0.390880 -1.011993 1.509760 16 1 0 0.548445 0.959529 1.524859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4411407 3.2804687 2.2634940 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 222.7804839250 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998862 0.005932 0.003197 0.047211 Ang= 5.47 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=4723736. 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) = -231.468335773 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0027 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 -0.000735609 0.055799326 -0.070961962 2 6 0.005209507 -0.009986101 0.043910299 3 6 -0.002163261 0.011919279 0.043760292 4 6 0.033423739 -0.047139415 -0.069752168 5 1 -0.016360676 -0.017185549 0.041001135 6 1 -0.022698049 0.004164330 0.041346758 7 1 -0.002180597 0.001038361 -0.002810365 8 1 -0.000694288 -0.002074130 -0.002409145 9 6 -0.013239571 0.049590280 0.004567725 10 1 -0.010041383 -0.000525526 -0.013904274 11 1 -0.006713201 0.004802113 -0.016789363 12 6 0.025074267 -0.044982560 -0.000306971 13 1 -0.008585851 -0.005951964 -0.011519601 14 1 -0.003787348 -0.008466268 -0.017963919 15 1 0.008112753 0.013513870 0.015486516 16 1 0.015379568 -0.004516044 0.016345044 ------------------------------------------------------------------- Cartesian Forces: Max 0.070961962 RMS 0.026059434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049329683 RMS 0.012209253 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.09048 -0.00003 0.00077 0.01190 0.01323 Eigenvalues --- 0.02127 0.02296 0.02936 0.03268 0.03610 Eigenvalues --- 0.04247 0.04583 0.04744 0.04961 0.05216 Eigenvalues --- 0.05713 0.05758 0.05927 0.06607 0.07231 Eigenvalues --- 0.08462 0.09235 0.10366 0.10734 0.12180 Eigenvalues --- 0.16286 0.18062 0.21648 0.27625 0.28771 Eigenvalues --- 0.29402 0.29701 0.29857 0.30037 0.30323 Eigenvalues --- 0.35964 0.36749 0.39872 0.39894 0.40971 Eigenvalues --- 0.41212 0.88163 Eigenvectors required to have negative eigenvalues: R5 R9 D24 D3 R2 1 -0.56713 -0.56622 0.19492 -0.19388 -0.19283 D25 D6 R1 D40 D42 1 0.18678 -0.18507 0.11937 -0.11828 0.11628 RFO step: Lambda0=6.513346262D-03 Lambda=-8.01825090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.05491251 RMS(Int)= 0.00865573 Iteration 2 RMS(Cart)= 0.00732814 RMS(Int)= 0.00244817 Iteration 3 RMS(Cart)= 0.00008551 RMS(Int)= 0.00244657 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00244657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65935 0.00411 0.00000 -0.03918 -0.03852 2.62083 R2 2.73775 -0.02832 0.00000 -0.04997 -0.04849 2.68926 R3 2.06261 -0.00524 0.00000 -0.02166 -0.02166 2.04096 R4 2.03272 0.00167 0.00000 0.00241 0.00241 2.03513 R5 4.36863 -0.03069 0.00000 -0.01382 -0.01429 4.35434 R6 2.02663 0.00153 0.00000 -0.00072 -0.00072 2.02590 R7 2.64898 0.00504 0.00000 -0.03514 -0.03436 2.61462 R8 2.03180 0.00169 0.00000 0.00230 0.00230 2.03411 R9 4.51159 -0.03108 0.00000 -0.01167 -0.01208 4.49951 R10 2.02569 0.00170 0.00000 -0.00023 -0.00023 2.02546 R11 2.06201 -0.00516 0.00000 -0.02127 -0.02127 2.04074 R12 2.05125 -0.00621 0.00000 -0.01409 -0.01409 2.03716 R13 2.04728 -0.00643 0.00000 -0.01420 -0.01420 2.03309 R14 2.55574 0.04933 0.00000 0.02495 0.02348 2.57922 R15 2.05338 -0.00653 0.00000 -0.01517 -0.01517 2.03821 R16 2.04885 -0.00673 0.00000 -0.01593 -0.01593 2.03292 A1 2.05734 0.00586 0.00000 0.02144 0.01972 2.07707 A2 1.89695 0.02018 0.00000 0.10286 0.09503 1.99198 A3 1.95832 -0.00229 0.00000 0.04511 0.03476 1.99308 A4 2.04773 0.00308 0.00000 0.01669 0.01552 2.06325 A5 1.69633 0.00970 0.00000 0.02500 0.02704 1.72338 A6 2.12409 -0.00306 0.00000 0.01554 0.01479 2.13888 A7 1.85666 -0.00603 0.00000 -0.01293 -0.01441 1.84226 A8 1.95749 0.00367 0.00000 0.01883 0.01623 1.97372 A9 1.68728 -0.01115 0.00000 -0.10333 -0.10364 1.58364 A10 2.05979 0.00325 0.00000 0.01522 0.01386 2.07365 A11 1.64239 0.00907 0.00000 0.02366 0.02558 1.66798 A12 2.12054 -0.00320 0.00000 0.01549 0.01461 2.13515 A13 1.87365 -0.00571 0.00000 -0.00675 -0.00830 1.86536 A14 1.96515 0.00364 0.00000 0.01943 0.01686 1.98201 A15 1.69737 -0.01113 0.00000 -0.11051 -0.11063 1.58674 A16 2.06266 0.00571 0.00000 0.02400 0.02221 2.08488 A17 1.96473 -0.00329 0.00000 0.03802 0.02731 1.99203 A18 1.90649 0.02051 0.00000 0.10299 0.09527 2.00176 A19 1.76772 -0.00675 0.00000 -0.06843 -0.06719 1.70053 A20 1.78157 -0.00849 0.00000 -0.06792 -0.06720 1.71436 A21 1.87347 -0.00322 0.00000 -0.00060 -0.00132 1.87215 A22 1.95006 0.00001 0.00000 0.02530 0.01955 1.96960 A23 2.04394 0.01006 0.00000 0.04794 0.04602 2.08996 A24 2.00717 0.00351 0.00000 0.02784 0.02623 2.03340 A25 1.87873 -0.00331 0.00000 0.00158 0.00084 1.87956 A26 1.77637 -0.00577 0.00000 -0.05991 -0.05905 1.71731 A27 1.79188 -0.00951 0.00000 -0.07649 -0.07557 1.71631 A28 2.03191 0.00954 0.00000 0.04414 0.04257 2.07448 A29 2.00440 0.00443 0.00000 0.03300 0.03139 2.03579 A30 1.94654 0.00009 0.00000 0.02497 0.01927 1.96581 D1 3.13605 -0.00425 0.00000 -0.01745 -0.01877 3.11728 D2 1.16989 -0.00415 0.00000 -0.02340 -0.02446 1.14544 D3 -0.61825 0.00369 0.00000 0.08048 0.07907 -0.53917 D4 -0.89452 0.01686 0.00000 0.16365 0.16566 -0.72886 D5 -2.86067 0.01695 0.00000 0.15771 0.15997 -2.70070 D6 1.63437 0.02480 0.00000 0.26158 0.26350 1.89788 D7 0.01216 -0.00041 0.00000 -0.00163 -0.00149 0.01067 D8 2.26121 0.03229 0.00000 0.21387 0.21292 2.47413 D9 -2.21141 -0.03296 0.00000 -0.21530 -0.21455 -2.42596 D10 0.03764 -0.00026 0.00000 0.00020 -0.00013 0.03751 D11 -0.96257 0.00918 0.00000 0.03456 0.03384 -0.92873 D12 -3.10770 0.00274 0.00000 0.01415 0.01478 -3.09292 D13 1.15901 0.00787 0.00000 0.03398 0.03277 1.19178 D14 -3.07948 0.00371 0.00000 0.01004 0.01031 -3.06917 D15 1.05858 -0.00274 0.00000 -0.01037 -0.00875 1.04983 D16 -0.95789 0.00240 0.00000 0.00946 0.00923 -0.94866 D17 1.18824 0.00564 0.00000 0.03266 0.03183 1.22008 D18 -0.95688 -0.00081 0.00000 0.01225 0.01277 -0.94411 D19 -2.97335 0.00433 0.00000 0.03208 0.03076 -2.94259 D20 -3.11471 0.00399 0.00000 0.01252 0.01397 -3.10075 D21 0.89256 -0.01695 0.00000 -0.16786 -0.17002 0.72254 D22 -1.15750 0.00373 0.00000 0.02338 0.02441 -1.13309 D23 2.84977 -0.01721 0.00000 -0.15701 -0.15958 2.69020 D24 0.60688 -0.00432 0.00000 -0.08987 -0.08842 0.51846 D25 -1.66903 -0.02526 0.00000 -0.27026 -0.27240 -1.94143 D26 -3.06131 -0.00299 0.00000 -0.01693 -0.01733 -3.07864 D27 -1.04740 -0.00796 0.00000 -0.03438 -0.03300 -1.08040 D28 1.06979 -0.00960 0.00000 -0.03667 -0.03590 1.03389 D29 -0.94856 0.00268 0.00000 0.00736 0.00591 -0.94265 D30 1.06535 -0.00229 0.00000 -0.01010 -0.00976 1.05559 D31 -3.10064 -0.00393 0.00000 -0.01238 -0.01266 -3.11330 D32 1.08401 0.00035 0.00000 -0.01905 -0.01955 1.06446 D33 3.09792 -0.00462 0.00000 -0.03651 -0.03522 3.06270 D34 -1.06807 -0.00626 0.00000 -0.03879 -0.03812 -1.10619 D35 -0.05803 -0.00039 0.00000 -0.00093 -0.00084 -0.05886 D36 1.92124 -0.00448 0.00000 -0.04995 -0.05093 1.87031 D37 -2.04124 0.01103 0.00000 0.07411 0.07496 -1.96628 D38 -2.02959 0.00470 0.00000 0.05861 0.05975 -1.96984 D39 -0.05033 0.00060 0.00000 0.00959 0.00966 -0.04067 D40 2.27038 0.01611 0.00000 0.13365 0.13555 2.40593 D41 1.91065 -0.01098 0.00000 -0.06970 -0.07043 1.84023 D42 -2.39327 -0.01507 0.00000 -0.11872 -0.12052 -2.51379 D43 -0.07256 0.00043 0.00000 0.00534 0.00538 -0.06719 Item Value Threshold Converged? Maximum Force 0.049330 0.000450 NO RMS Force 0.012209 0.000300 NO Maximum Displacement 0.179342 0.001800 NO RMS Displacement 0.060060 0.001200 NO Predicted change in Energy=-5.395277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608779 1.127073 -0.138936 2 6 0 -1.255889 0.888936 -0.329790 3 6 0 -2.192566 3.501351 -0.394966 4 6 0 -3.084040 2.468176 -0.166561 5 1 0 -3.256030 0.417811 -0.633380 6 1 0 -4.044305 2.586558 -0.646231 7 1 0 -2.556418 4.514213 -0.375871 8 1 0 -0.906551 -0.128731 -0.283676 9 6 0 -0.945229 3.177068 1.607114 10 1 0 -0.276915 4.015107 1.492346 11 1 0 -1.734982 3.366107 2.312830 12 6 0 -0.449284 1.905930 1.574028 13 1 0 0.604582 1.762811 1.394560 14 1 0 -0.843351 1.215353 2.298672 15 1 0 -0.640492 1.517258 -0.942827 16 1 0 -1.307983 3.374969 -0.986871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386884 0.000000 3 C 2.424042 2.776026 0.000000 4 C 1.423093 2.421317 1.383598 0.000000 5 H 1.080028 2.077183 3.270476 2.109857 0.000000 6 H 2.109070 3.279835 2.080605 1.079911 2.307597 7 H 3.395820 3.851770 1.076402 2.123314 4.163685 8 H 2.120277 1.076945 3.852754 3.391032 2.437427 9 C 3.165212 3.013910 2.381036 2.867571 4.239471 10 H 4.054555 3.748535 2.737812 3.609005 5.131703 11 H 3.433359 3.653676 2.749515 2.962029 4.436913 12 C 2.864312 2.304216 3.075929 3.207446 3.868459 13 H 3.616830 2.682982 3.748194 4.067009 4.563539 14 H 3.011057 2.680587 3.781779 3.559160 3.879951 15 H 2.161629 1.072062 2.577927 2.734549 2.854046 16 H 2.732052 2.571932 1.071827 2.156285 3.558740 6 7 8 9 10 6 H 0.000000 7 H 2.450052 0.000000 8 H 4.165302 4.928234 0.000000 9 C 3.876924 2.883768 3.808529 0.000000 10 H 4.561523 2.989227 4.552153 1.078019 0.000000 11 H 3.833629 3.036778 4.431934 1.075862 1.794535 12 C 4.279834 3.878822 2.792849 1.364862 2.117785 13 H 5.143494 4.549347 2.945833 2.108842 2.420627 14 H 4.560566 4.579329 2.911886 2.082536 2.968103 15 H 3.580128 3.601936 1.792917 3.057782 3.507350 16 H 2.867942 1.797160 3.596046 2.626693 2.760325 11 12 13 14 15 11 H 0.000000 12 C 2.081098 0.000000 13 H 2.981164 1.078575 0.000000 14 H 2.328293 1.075777 1.792662 0.000000 15 H 3.900699 2.553856 2.659677 3.261842 0.000000 16 H 3.327227 3.074678 3.453719 3.959119 1.974481 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 1.188691 -0.776763 -0.450709 2 6 0 0.401212 -1.402592 0.504101 3 6 0 0.611059 1.365407 0.525728 4 6 0 1.288496 0.642788 -0.440317 5 1 0 2.119312 -1.284428 -0.657302 6 1 0 2.273208 1.017952 -0.676541 7 1 0 0.662904 2.440277 0.501028 8 1 0 0.316503 -2.475673 0.470468 9 6 0 -1.568111 0.761148 -0.219537 10 1 0 -2.126320 1.365507 0.477083 11 1 0 -1.519979 1.194230 -1.203205 12 6 0 -1.654966 -0.599495 -0.156641 13 1 0 -2.255679 -1.047486 0.619098 14 1 0 -1.732559 -1.121762 -1.093931 15 1 0 0.257829 -1.000211 1.487385 16 1 0 0.406500 0.968623 1.500166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4683647 3.3179739 2.2646733 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 223.8092525824 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= 8.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000987 0.007469 0.000644 Ang= 0.87 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=4723793. 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) = -231.522139985 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0023 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 0.005016466 0.032973861 -0.060209383 2 6 0.002177540 -0.013107666 0.028414068 3 6 -0.006369260 0.010562741 0.029538969 4 6 0.022960739 -0.025103250 -0.059318735 5 1 -0.009770529 -0.015496087 0.036225141 6 1 -0.016428726 0.007494853 0.035740363 7 1 -0.001494134 -0.000220391 -0.004220918 8 1 -0.000968225 -0.000778917 -0.004019702 9 6 -0.002208742 0.017213559 0.007340228 10 1 -0.004319439 -0.000969391 -0.011754106 11 1 -0.006052565 0.002759927 -0.010704942 12 6 0.011660397 -0.012875855 0.005005729 13 1 -0.003986845 -0.002137139 -0.009766482 14 1 -0.004599340 -0.006370693 -0.011417562 15 1 0.004726107 0.009179477 0.014106086 16 1 0.009656555 -0.003125029 0.015041245 ------------------------------------------------------------------- Cartesian Forces: Max 0.060209383 RMS 0.018626064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024161319 RMS 0.007675508 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08920 -0.00021 0.00086 0.01188 0.01332 Eigenvalues --- 0.02121 0.02556 0.02903 0.03222 0.03435 Eigenvalues --- 0.04220 0.04486 0.04636 0.04804 0.05222 Eigenvalues --- 0.05619 0.05747 0.05839 0.06537 0.07108 Eigenvalues --- 0.08261 0.08931 0.10313 0.10355 0.12108 Eigenvalues --- 0.15870 0.17858 0.21244 0.27519 0.28770 Eigenvalues --- 0.29401 0.29697 0.29817 0.29945 0.30329 Eigenvalues --- 0.35930 0.36731 0.39870 0.39891 0.40969 Eigenvalues --- 0.41207 0.88022 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 0.57471 0.56657 0.20078 0.19270 -0.19201 D6 D25 D42 D40 R1 1 0.18262 -0.18207 -0.12082 0.12066 -0.11719 RFO step: Lambda0=5.999829328D-04 Lambda=-5.45334343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.04482579 RMS(Int)= 0.00340836 Iteration 2 RMS(Cart)= 0.00483858 RMS(Int)= 0.00053965 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00053964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62083 0.00155 0.00000 -0.01679 -0.01681 2.60402 R2 2.68926 -0.00683 0.00000 -0.00916 -0.00875 2.68051 R3 2.04096 -0.00055 0.00000 -0.00463 -0.00463 2.03633 R4 2.03513 0.00025 0.00000 -0.00114 -0.00114 2.03399 R5 4.35434 -0.01624 0.00000 0.14896 0.14898 4.50332 R6 2.02590 0.00003 0.00000 -0.00141 -0.00141 2.02449 R7 2.61462 0.00117 0.00000 0.00199 0.00242 2.61704 R8 2.03411 0.00022 0.00000 0.00096 0.00096 2.03507 R9 4.49951 -0.01756 0.00000 -0.23036 -0.23064 4.26886 R10 2.02546 0.00003 0.00000 -0.00014 -0.00014 2.02532 R11 2.04074 -0.00044 0.00000 -0.00455 -0.00455 2.03618 R12 2.03716 -0.00218 0.00000 0.00007 0.00007 2.03723 R13 2.03309 -0.00209 0.00000 -0.00107 -0.00107 2.03202 R14 2.57922 0.01639 0.00000 0.00523 0.00483 2.58404 R15 2.03821 -0.00199 0.00000 -0.00345 -0.00345 2.03477 R16 2.03292 -0.00192 0.00000 -0.00267 -0.00267 2.03026 A1 2.07707 0.00364 0.00000 0.01059 0.01022 2.08728 A2 1.99198 0.01043 0.00000 0.02943 0.02757 2.01955 A3 1.99308 0.00041 0.00000 0.02328 0.02086 2.01394 A4 2.06325 0.00261 0.00000 0.01629 0.01622 2.07947 A5 1.72338 0.00474 0.00000 -0.02624 -0.02615 1.69723 A6 2.13888 -0.00215 0.00000 -0.00541 -0.00673 2.13215 A7 1.84226 -0.00254 0.00000 0.02153 0.02129 1.86355 A8 1.97372 0.00195 0.00000 0.01193 0.01201 1.98573 A9 1.58364 -0.00801 0.00000 -0.04249 -0.04260 1.54104 A10 2.07365 0.00255 0.00000 -0.00743 -0.00767 2.06598 A11 1.66798 0.00509 0.00000 0.05226 0.05292 1.72089 A12 2.13515 -0.00223 0.00000 0.00496 0.00541 2.14056 A13 1.86536 -0.00276 0.00000 -0.01856 -0.01880 1.84655 A14 1.98201 0.00197 0.00000 -0.00218 -0.00252 1.97949 A15 1.58674 -0.00828 0.00000 -0.02602 -0.02656 1.56018 A16 2.08488 0.00315 0.00000 0.00100 0.00181 2.08669 A17 1.99203 0.00024 0.00000 0.02292 0.02141 2.01344 A18 2.00176 0.01025 0.00000 0.02188 0.02015 2.02191 A19 1.70053 -0.00536 0.00000 -0.02460 -0.02422 1.67631 A20 1.71436 -0.00673 0.00000 -0.01672 -0.01675 1.69762 A21 1.87215 0.00046 0.00000 0.02961 0.02889 1.90104 A22 1.96960 0.00062 0.00000 -0.00062 -0.00102 1.96858 A23 2.08996 0.00466 0.00000 0.00158 0.00166 2.09163 A24 2.03340 0.00177 0.00000 0.00471 0.00511 2.03851 A25 1.87956 0.00045 0.00000 -0.02129 -0.02158 1.85798 A26 1.71731 -0.00490 0.00000 -0.01650 -0.01625 1.70107 A27 1.71631 -0.00721 0.00000 -0.02415 -0.02377 1.69254 A28 2.07448 0.00463 0.00000 0.01679 0.01624 2.09072 A29 2.03579 0.00201 0.00000 0.01132 0.01058 2.04637 A30 1.96581 0.00070 0.00000 0.01280 0.01203 1.97784 D1 3.11728 -0.00443 0.00000 -0.02074 -0.02087 3.09642 D2 1.14544 -0.00547 0.00000 -0.03604 -0.03566 1.10978 D3 -0.53917 0.00157 0.00000 0.03384 0.03363 -0.50554 D4 -0.72886 0.01560 0.00000 0.07527 0.07561 -0.65325 D5 -2.70070 0.01455 0.00000 0.05998 0.06081 -2.63989 D6 1.89788 0.02160 0.00000 0.12986 0.13010 2.02798 D7 0.01067 -0.00030 0.00000 -0.04499 -0.04461 -0.03393 D8 2.47413 0.02318 0.00000 0.02968 0.03023 2.50436 D9 -2.42596 -0.02416 0.00000 -0.14341 -0.14336 -2.56932 D10 0.03751 -0.00068 0.00000 -0.06874 -0.06853 -0.03102 D11 -0.92873 0.00617 0.00000 0.01846 0.01794 -0.91079 D12 -3.09292 0.00318 0.00000 0.01600 0.01555 -3.07737 D13 1.19178 0.00522 0.00000 0.01203 0.01168 1.20346 D14 -3.06917 0.00219 0.00000 0.00405 0.00395 -3.06523 D15 1.04983 -0.00081 0.00000 0.00159 0.00155 1.05138 D16 -0.94866 0.00124 0.00000 -0.00238 -0.00232 -0.95098 D17 1.22008 0.00299 0.00000 0.00176 0.00215 1.22222 D18 -0.94411 0.00000 0.00000 -0.00070 -0.00024 -0.94435 D19 -2.94259 0.00205 0.00000 -0.00467 -0.00412 -2.94671 D20 -3.10075 0.00412 0.00000 -0.01187 -0.01182 -3.11257 D21 0.72254 -0.01579 0.00000 -0.08725 -0.08742 0.63512 D22 -1.13309 0.00494 0.00000 -0.00316 -0.00300 -1.13610 D23 2.69020 -0.01498 0.00000 -0.07854 -0.07860 2.61159 D24 0.51846 -0.00200 0.00000 0.00014 0.00047 0.51893 D25 -1.94143 -0.02192 0.00000 -0.07525 -0.07513 -2.01657 D26 -3.07864 -0.00340 0.00000 -0.00773 -0.00775 -3.08639 D27 -1.08040 -0.00534 0.00000 -0.01724 -0.01690 -1.09730 D28 1.03389 -0.00625 0.00000 -0.00900 -0.00866 1.02523 D29 -0.94265 0.00067 0.00000 0.00046 0.00017 -0.94248 D30 1.05559 -0.00127 0.00000 -0.00904 -0.00897 1.04661 D31 -3.11330 -0.00218 0.00000 -0.00080 -0.00073 -3.11403 D32 1.06446 -0.00052 0.00000 -0.01370 -0.01365 1.05081 D33 3.06270 -0.00246 0.00000 -0.02321 -0.02280 3.03990 D34 -1.10619 -0.00337 0.00000 -0.01497 -0.01456 -1.12075 D35 -0.05886 -0.00008 0.00000 -0.00463 -0.00437 -0.06323 D36 1.87031 -0.00344 0.00000 -0.03140 -0.03157 1.83874 D37 -1.96628 0.00748 0.00000 0.03298 0.03327 -1.93300 D38 -1.96984 0.00391 0.00000 0.00453 0.00480 -1.96504 D39 -0.04067 0.00055 0.00000 -0.02224 -0.02240 -0.06308 D40 2.40593 0.01147 0.00000 0.04214 0.04244 2.44837 D41 1.84023 -0.00714 0.00000 -0.00400 -0.00383 1.83640 D42 -2.51379 -0.01050 0.00000 -0.03077 -0.03103 -2.54482 D43 -0.06719 0.00042 0.00000 0.03361 0.03381 -0.03337 Item Value Threshold Converged? Maximum Force 0.024161 0.000450 NO RMS Force 0.007676 0.000300 NO Maximum Displacement 0.172302 0.001800 NO RMS Displacement 0.048466 0.001200 NO Predicted change in Energy=-1.793870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602429 1.111672 -0.176819 2 6 0 -1.264459 0.850008 -0.377360 3 6 0 -2.152075 3.486697 -0.333256 4 6 0 -3.060986 2.453967 -0.174396 5 1 0 -3.287142 0.390245 -0.591409 6 1 0 -4.031875 2.610801 -0.614612 7 1 0 -2.517287 4.499283 -0.301225 8 1 0 -0.917483 -0.168034 -0.336013 9 6 0 -0.974896 3.196845 1.572852 10 1 0 -0.326327 4.047067 1.436158 11 1 0 -1.778541 3.392202 2.260060 12 6 0 -0.449239 1.934533 1.581764 13 1 0 0.601299 1.791189 1.394109 14 1 0 -0.852976 1.238578 2.293737 15 1 0 -0.637582 1.496718 -0.957451 16 1 0 -1.246233 3.378219 -0.895693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377988 0.000000 3 C 2.422403 2.782433 0.000000 4 C 1.418463 2.416897 1.384878 0.000000 5 H 1.077577 2.085292 3.308025 2.117544 0.000000 6 H 2.117160 3.288658 2.092845 1.077502 2.342228 7 H 3.390964 3.859091 1.076911 2.120144 4.190593 8 H 2.121800 1.076342 3.857627 3.390519 2.447894 9 C 3.171460 3.065096 2.258984 2.820729 4.231726 10 H 4.049553 3.793432 2.603497 3.551086 5.123455 11 H 3.437730 3.699056 2.621783 2.907151 4.406642 12 C 2.899300 2.383054 2.996025 3.189848 3.893738 13 H 3.632277 2.739521 3.666007 4.038789 4.585291 14 H 3.029907 2.730396 3.693614 3.527628 3.868966 15 H 2.149017 1.071314 2.577465 2.720734 2.894553 16 H 2.737386 2.580862 1.071751 2.160519 3.631237 6 7 8 9 10 6 H 0.000000 7 H 2.441014 0.000000 8 H 4.183178 4.934008 0.000000 9 C 3.804413 2.754538 3.869040 0.000000 10 H 4.472092 2.832545 4.610546 1.078056 0.000000 11 H 3.735216 2.886443 4.489577 1.075298 1.793485 12 C 4.256370 3.794788 2.884078 1.367416 2.121110 13 H 5.115958 4.464696 3.023008 2.119484 2.439517 14 H 4.521823 4.487310 2.983003 2.090298 2.983355 15 H 3.588864 3.602683 1.798869 3.067026 3.511485 16 H 2.903056 1.796039 3.605167 2.490027 2.594439 11 12 13 14 15 11 H 0.000000 12 C 2.086128 0.000000 13 H 2.996124 1.076751 0.000000 14 H 2.344334 1.074366 1.797116 0.000000 15 H 3.904744 2.583557 2.674205 3.268525 0.000000 16 H 3.200363 2.976108 3.342938 3.860722 1.978464 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 1.299462 -0.628402 -0.433789 2 6 0 0.614098 -1.378051 0.497421 3 6 0 0.370047 1.393538 0.523282 4 6 0 1.193186 0.785875 -0.410033 5 1 0 2.261304 -1.014584 -0.728567 6 1 0 2.094457 1.320700 -0.660402 7 1 0 0.282559 2.466761 0.506696 8 1 0 0.666214 -2.451946 0.446961 9 6 0 -1.614598 0.603225 -0.211292 10 1 0 -2.221166 1.142148 0.498527 11 1 0 -1.595704 1.068090 -1.180729 12 6 0 -1.585747 -0.763579 -0.182322 13 1 0 -2.122704 -1.293821 0.585737 14 1 0 -1.578250 -1.275559 -1.126823 15 1 0 0.382883 -1.002278 1.473663 16 1 0 0.171718 0.964849 1.485333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762076 3.3605801 2.2749775 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 224.4188242337 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= 8.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998112 -0.007426 0.004359 -0.060811 Ang= -7.04 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=4723867. 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) = -231.539463607 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0022 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 0.001269745 0.029015344 -0.055214495 2 6 0.004280773 -0.010695204 0.026428304 3 6 -0.007327948 0.008023568 0.025125646 4 6 0.021729702 -0.019402922 -0.055286264 5 1 -0.007272470 -0.012834814 0.033495468 6 1 -0.014237432 0.005775047 0.033178039 7 1 -0.000799932 -0.000147570 -0.003688392 8 1 -0.001179444 -0.000532862 -0.003872989 9 6 -0.001565560 0.014151073 0.007736165 10 1 -0.003018290 -0.001812567 -0.009651736 11 1 -0.004366107 0.001651647 -0.008518150 12 6 0.008381874 -0.009469790 0.004519061 13 1 -0.003183013 -0.001565957 -0.008873742 14 1 -0.003850206 -0.005919004 -0.010023356 15 1 0.004694739 0.007376431 0.013039792 16 1 0.006443569 -0.003612419 0.011606648 ------------------------------------------------------------------- Cartesian Forces: Max 0.055286264 RMS 0.016711703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021136748 RMS 0.006589164 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08898 0.00085 0.00712 0.01248 0.01356 Eigenvalues --- 0.02119 0.02479 0.02910 0.03203 0.03377 Eigenvalues --- 0.04219 0.04475 0.04629 0.04781 0.05245 Eigenvalues --- 0.05657 0.05752 0.05873 0.06611 0.07119 Eigenvalues --- 0.08236 0.08769 0.10131 0.10337 0.12086 Eigenvalues --- 0.15717 0.17784 0.21127 0.27416 0.28770 Eigenvalues --- 0.29401 0.29702 0.29810 0.29943 0.30330 Eigenvalues --- 0.36025 0.36718 0.39870 0.39891 0.40975 Eigenvalues --- 0.41205 0.87998 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D3 D24 1 0.57782 0.56673 0.20058 0.19250 -0.19017 D6 D25 D42 D40 R1 1 0.18180 -0.17979 -0.12131 0.12069 -0.11473 RFO step: Lambda0=3.667704340D-04 Lambda=-4.65306365D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05753033 RMS(Int)= 0.01346508 Iteration 2 RMS(Cart)= 0.00975212 RMS(Int)= 0.00327113 Iteration 3 RMS(Cart)= 0.00021030 RMS(Int)= 0.00326360 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00326360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60402 0.00278 0.00000 -0.01192 -0.01107 2.59295 R2 2.68051 -0.00627 0.00000 -0.03476 -0.03326 2.64724 R3 2.03633 0.00033 0.00000 -0.00631 -0.00631 2.03001 R4 2.03399 -0.00002 0.00000 -0.00219 -0.00219 2.03181 R5 4.50332 -0.01532 0.00000 -0.13551 -0.13595 4.36737 R6 2.02449 0.00014 0.00000 -0.00200 -0.00200 2.02249 R7 2.61704 -0.00052 0.00000 -0.02528 -0.02459 2.59245 R8 2.03507 0.00002 0.00000 -0.00167 -0.00167 2.03340 R9 4.26886 -0.01194 0.00000 -0.05642 -0.05694 4.21193 R10 2.02532 -0.00028 0.00000 -0.00286 -0.00286 2.02245 R11 2.03618 0.00011 0.00000 -0.00600 -0.00600 2.03018 R12 2.03723 -0.00202 0.00000 -0.00636 -0.00636 2.03087 R13 2.03202 -0.00188 0.00000 -0.00542 -0.00542 2.02660 R14 2.58404 0.01171 0.00000 0.00933 0.00783 2.59187 R15 2.03477 -0.00135 0.00000 -0.00354 -0.00354 2.03123 R16 2.03026 -0.00136 0.00000 -0.00327 -0.00327 2.02699 A1 2.08728 0.00312 0.00000 0.02858 0.02458 2.11186 A2 2.01955 0.00830 0.00000 0.06948 0.05560 2.07515 A3 2.01394 -0.00045 0.00000 0.04585 0.03094 2.04488 A4 2.07947 0.00231 0.00000 0.01574 0.01415 2.09362 A5 1.69723 0.00384 0.00000 0.04045 0.04239 1.73962 A6 2.13215 -0.00189 0.00000 -0.01508 -0.01353 2.11861 A7 1.86355 -0.00222 0.00000 -0.00937 -0.01093 1.85262 A8 1.98573 0.00152 0.00000 0.02053 0.01920 2.00493 A9 1.54104 -0.00691 0.00000 -0.08742 -0.08812 1.45292 A10 2.06598 0.00240 0.00000 0.02232 0.02099 2.08696 A11 1.72089 0.00419 0.00000 0.03304 0.03509 1.75598 A12 2.14056 -0.00239 0.00000 -0.02308 -0.02183 2.11873 A13 1.84655 -0.00268 0.00000 -0.01270 -0.01417 1.83238 A14 1.97949 0.00156 0.00000 0.01813 0.01730 1.99679 A15 1.56018 -0.00572 0.00000 -0.06514 -0.06601 1.49417 A16 2.08669 0.00247 0.00000 0.02177 0.01825 2.10494 A17 2.01344 0.00065 0.00000 0.05667 0.04284 2.05628 A18 2.02191 0.00760 0.00000 0.06120 0.04765 2.06955 A19 1.67631 -0.00364 0.00000 -0.04827 -0.04714 1.62918 A20 1.69762 -0.00527 0.00000 -0.05825 -0.05719 1.64043 A21 1.90104 -0.00023 0.00000 0.00206 0.00048 1.90152 A22 1.96858 0.00056 0.00000 0.01716 0.01379 1.98237 A23 2.09163 0.00332 0.00000 0.02516 0.02344 2.11507 A24 2.03851 0.00160 0.00000 0.02102 0.02069 2.05920 A25 1.85798 0.00125 0.00000 0.02470 0.02340 1.88139 A26 1.70107 -0.00480 0.00000 -0.06194 -0.06097 1.64009 A27 1.69254 -0.00622 0.00000 -0.07814 -0.07741 1.61513 A28 2.09072 0.00360 0.00000 0.02600 0.02450 2.11523 A29 2.04637 0.00130 0.00000 0.02186 0.02198 2.06835 A30 1.97784 0.00067 0.00000 0.01829 0.01317 1.99102 D1 3.09642 -0.00395 0.00000 -0.02990 -0.03088 3.06554 D2 1.10978 -0.00471 0.00000 -0.05157 -0.05272 1.05706 D3 -0.50554 0.00138 0.00000 0.02923 0.02757 -0.47797 D4 -0.65325 0.01432 0.00000 0.22718 0.22906 -0.42419 D5 -2.63989 0.01356 0.00000 0.20551 0.20722 -2.43267 D6 2.02798 0.01965 0.00000 0.28632 0.28751 2.31549 D7 -0.03393 0.00061 0.00000 0.01105 0.01044 -0.02350 D8 2.50436 0.02114 0.00000 0.26628 0.26681 2.77117 D9 -2.56932 -0.02051 0.00000 -0.25313 -0.25344 -2.82276 D10 -0.03102 0.00002 0.00000 0.00210 0.00294 -0.02809 D11 -0.91079 0.00541 0.00000 0.05149 0.04992 -0.86088 D12 -3.07737 0.00314 0.00000 0.04157 0.04218 -3.03519 D13 1.20346 0.00463 0.00000 0.05054 0.04862 1.25208 D14 -3.06523 0.00194 0.00000 0.01943 0.01889 -3.04633 D15 1.05138 -0.00034 0.00000 0.00951 0.01115 1.06254 D16 -0.95098 0.00116 0.00000 0.01848 0.01760 -0.93338 D17 1.22222 0.00277 0.00000 0.02659 0.02502 1.24725 D18 -0.94435 0.00049 0.00000 0.01667 0.01728 -0.92707 D19 -2.94671 0.00199 0.00000 0.02564 0.02373 -2.92298 D20 -3.11257 0.00401 0.00000 0.03833 0.03876 -3.07380 D21 0.63512 -0.01431 0.00000 -0.21651 -0.21783 0.41730 D22 -1.13610 0.00447 0.00000 0.05346 0.05426 -1.08184 D23 2.61159 -0.01384 0.00000 -0.20138 -0.20233 2.40926 D24 0.51893 -0.00016 0.00000 -0.00815 -0.00689 0.51204 D25 -2.01657 -0.01848 0.00000 -0.26298 -0.26348 -2.28005 D26 -3.08639 -0.00335 0.00000 -0.04669 -0.04655 -3.13295 D27 -1.09730 -0.00436 0.00000 -0.04820 -0.04701 -1.14431 D28 1.02523 -0.00520 0.00000 -0.05200 -0.05043 0.97480 D29 -0.94248 0.00014 0.00000 -0.01238 -0.01320 -0.95568 D30 1.04661 -0.00087 0.00000 -0.01389 -0.01366 1.03296 D31 -3.11403 -0.00171 0.00000 -0.01769 -0.01708 -3.13112 D32 1.05081 -0.00028 0.00000 -0.01479 -0.01490 1.03591 D33 3.03990 -0.00130 0.00000 -0.01630 -0.01535 3.02455 D34 -1.12075 -0.00213 0.00000 -0.02010 -0.01878 -1.13953 D35 -0.06323 0.00051 0.00000 0.00357 0.00339 -0.05984 D36 1.83874 -0.00282 0.00000 -0.04376 -0.04466 1.79408 D37 -1.93300 0.00669 0.00000 0.07298 0.07306 -1.85994 D38 -1.96504 0.00348 0.00000 0.04986 0.05070 -1.91434 D39 -0.06308 0.00016 0.00000 0.00253 0.00265 -0.06043 D40 2.44837 0.00966 0.00000 0.11927 0.12038 2.56875 D41 1.83640 -0.00533 0.00000 -0.05616 -0.05649 1.77991 D42 -2.54482 -0.00866 0.00000 -0.10349 -0.10454 -2.64936 D43 -0.03337 0.00085 0.00000 0.01326 0.01319 -0.02019 Item Value Threshold Converged? Maximum Force 0.021137 0.000450 NO RMS Force 0.006589 0.000300 NO Maximum Displacement 0.207168 0.001800 NO RMS Displacement 0.064624 0.001200 NO Predicted change in Energy=-3.723997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575360 1.134133 -0.248231 2 6 0 -1.236771 0.850468 -0.350479 3 6 0 -2.150290 3.503630 -0.325698 4 6 0 -3.034588 2.457581 -0.249469 5 1 0 -3.288327 0.367416 -0.488660 6 1 0 -4.060866 2.631861 -0.515097 7 1 0 -2.515755 4.513700 -0.262218 8 1 0 -0.896443 -0.166814 -0.277430 9 6 0 -0.985048 3.193394 1.548804 10 1 0 -0.359749 4.050284 1.376481 11 1 0 -1.820736 3.394138 2.190232 12 6 0 -0.466447 1.923663 1.545858 13 1 0 0.568558 1.745567 1.316916 14 1 0 -0.903208 1.190770 2.195976 15 1 0 -0.562303 1.516194 -0.847823 16 1 0 -1.210901 3.404002 -0.828718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372130 0.000000 3 C 2.408569 2.806136 0.000000 4 C 1.400860 2.413537 1.371865 0.000000 5 H 1.074236 2.112183 3.340288 2.119053 0.000000 6 H 2.126296 3.343048 2.108590 1.074326 2.392745 7 H 3.380122 3.881089 1.076027 2.120607 4.223720 8 H 2.124165 1.075185 3.878998 3.385247 2.459904 9 C 3.162117 3.026540 2.228855 2.824150 4.176423 10 H 4.006565 3.740372 2.530273 3.512148 5.061505 11 H 3.409279 3.642318 2.539783 2.881444 4.300155 12 C 2.879172 2.311112 2.972263 3.178619 3.811060 13 H 3.564794 2.615458 3.630579 3.992893 4.476043 14 H 2.962001 2.590657 3.641892 3.482499 3.684288 15 H 2.134919 1.070256 2.596963 2.712274 2.979915 16 H 2.711277 2.598060 1.070236 2.134731 3.694888 6 7 8 9 10 6 H 0.000000 7 H 2.447985 0.000000 8 H 4.231151 4.952738 0.000000 9 C 3.746420 2.714051 3.825439 0.000000 10 H 4.391840 2.747444 4.561511 1.074688 0.000000 11 H 3.594169 2.784058 4.429904 1.072428 1.796441 12 C 4.203442 3.765247 2.807022 1.371558 2.136022 13 H 5.057010 4.434998 2.888835 2.136274 2.485362 14 H 4.404255 4.436766 2.821492 2.106189 3.023862 15 H 3.687188 3.625458 1.808180 2.955593 3.377894 16 H 2.969320 1.804160 3.626780 2.397494 2.450518 11 12 13 14 15 11 H 0.000000 12 C 2.100384 0.000000 13 H 3.031368 1.074880 0.000000 14 H 2.386781 1.072636 1.801843 0.000000 15 H 3.786832 2.430005 2.453070 3.080070 0.000000 16 H 3.079943 2.895552 3.243552 3.760565 1.996212 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 1.307942 -0.636868 -0.367392 2 6 0 0.544961 -1.398977 0.481014 3 6 0 0.368779 1.401504 0.506802 4 6 0 1.231559 0.761754 -0.346628 5 1 0 2.182368 -1.073695 -0.812975 6 1 0 2.058875 1.315059 -0.751076 7 1 0 0.277727 2.472870 0.465321 8 1 0 0.564216 -2.471188 0.403463 9 6 0 -1.587033 0.627821 -0.230767 10 1 0 -2.152730 1.191929 0.488069 11 1 0 -1.503148 1.110346 -1.184829 12 6 0 -1.564321 -0.743175 -0.198761 13 1 0 -2.066424 -1.290292 0.578363 14 1 0 -1.483010 -1.275633 -1.126352 15 1 0 0.219052 -1.021909 1.428142 16 1 0 0.091753 0.970158 1.446271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4915935 3.4723223 2.2977377 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 225.9961540576 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= 6.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.000244 0.009318 0.007980 Ang= -1.41 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=4723937. 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) = -231.576116358 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0019 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 0.001488903 0.009350638 -0.040187071 2 6 0.000568353 -0.003054702 0.017489172 3 6 -0.001722185 0.006296704 0.014604898 4 6 0.007879209 -0.007166242 -0.039641689 5 1 -0.002093549 -0.006948451 0.024269328 6 1 -0.006695773 0.002777631 0.025121685 7 1 -0.000507659 -0.000349306 -0.003250049 8 1 -0.000585054 -0.000211845 -0.003184640 9 6 -0.000910910 0.004060964 0.006905288 10 1 0.000261175 -0.001828229 -0.005799246 11 1 -0.001935896 0.000669561 -0.003451013 12 6 0.001970057 -0.004410130 0.004517360 13 1 -0.001576476 0.001265925 -0.004535092 14 1 -0.001523177 -0.001962969 -0.004759518 15 1 0.001972384 0.002495350 0.005998343 16 1 0.003410598 -0.000984899 0.005902244 ------------------------------------------------------------------- Cartesian Forces: Max 0.040187071 RMS 0.010817313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013646307 RMS 0.003829046 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08901 0.00083 0.00701 0.01254 0.01350 Eigenvalues --- 0.02111 0.02341 0.02832 0.03132 0.03290 Eigenvalues --- 0.04181 0.04470 0.04519 0.04668 0.05262 Eigenvalues --- 0.05556 0.05718 0.06098 0.06542 0.07056 Eigenvalues --- 0.07855 0.08026 0.09309 0.10303 0.12022 Eigenvalues --- 0.15185 0.17644 0.20866 0.27120 0.28769 Eigenvalues --- 0.29400 0.29701 0.29783 0.29876 0.30327 Eigenvalues --- 0.35977 0.36706 0.39870 0.39889 0.40973 Eigenvalues --- 0.41202 0.87913 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D3 D24 1 0.57569 0.56502 0.20218 0.19078 -0.18845 D6 D25 D42 D40 R1 1 0.18632 -0.18404 -0.12419 0.12358 -0.11380 RFO step: Lambda0=2.552239470D-05 Lambda=-2.47854099D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05041744 RMS(Int)= 0.01011140 Iteration 2 RMS(Cart)= 0.00678711 RMS(Int)= 0.00295927 Iteration 3 RMS(Cart)= 0.00012949 RMS(Int)= 0.00295589 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00295589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59295 0.00012 0.00000 0.00051 0.00108 2.59403 R2 2.64724 0.00160 0.00000 -0.02808 -0.02703 2.62021 R3 2.03001 0.00092 0.00000 -0.00314 -0.00314 2.02688 R4 2.03181 -0.00020 0.00000 -0.00107 -0.00107 2.03073 R5 4.36737 -0.00578 0.00000 -0.13787 -0.13872 4.22864 R6 2.02249 0.00001 0.00000 -0.00077 -0.00077 2.02172 R7 2.59245 0.00320 0.00000 0.00860 0.00913 2.60158 R8 2.03340 -0.00035 0.00000 -0.00230 -0.00230 2.03109 R9 4.21193 -0.00350 0.00000 -0.07084 -0.07065 4.14128 R10 2.02245 0.00031 0.00000 -0.00016 -0.00016 2.02230 R11 2.03018 0.00064 0.00000 -0.00618 -0.00618 2.02401 R12 2.03087 -0.00038 0.00000 -0.00084 -0.00084 2.03002 R13 2.02660 -0.00043 0.00000 -0.00116 -0.00116 2.02543 R14 2.59187 0.00175 0.00000 0.00882 0.00776 2.59963 R15 2.03123 -0.00076 0.00000 -0.00230 -0.00230 2.02893 R16 2.02699 -0.00092 0.00000 -0.00333 -0.00333 2.02366 A1 2.11186 0.00075 0.00000 0.00984 0.00663 2.11849 A2 2.07515 0.00160 0.00000 0.00707 -0.00599 2.06917 A3 2.04488 0.00160 0.00000 0.05983 0.04735 2.09223 A4 2.09362 0.00091 0.00000 0.00291 0.00149 2.09511 A5 1.73962 0.00169 0.00000 0.03406 0.03652 1.77614 A6 2.11861 -0.00058 0.00000 -0.01169 -0.01060 2.10801 A7 1.85262 -0.00159 0.00000 -0.02174 -0.02212 1.83049 A8 2.00493 0.00014 0.00000 0.00414 0.00419 2.00912 A9 1.45292 -0.00167 0.00000 -0.00428 -0.00552 1.44740 A10 2.08696 0.00138 0.00000 0.00630 0.00502 2.09198 A11 1.75598 0.00079 0.00000 0.01929 0.02096 1.77694 A12 2.11873 -0.00091 0.00000 -0.01874 -0.01767 2.10106 A13 1.83238 -0.00109 0.00000 -0.01039 -0.01130 1.82108 A14 1.99679 0.00016 0.00000 0.00903 0.00906 2.00585 A15 1.49417 -0.00152 0.00000 -0.00435 -0.00447 1.48970 A16 2.10494 0.00065 0.00000 0.01138 0.00798 2.11292 A17 2.05628 0.00058 0.00000 0.04364 0.03077 2.08704 A18 2.06955 0.00278 0.00000 0.02314 0.01021 2.07977 A19 1.62918 -0.00208 0.00000 -0.02501 -0.02449 1.60468 A20 1.64043 -0.00206 0.00000 -0.02604 -0.02574 1.61469 A21 1.90152 0.00057 0.00000 0.00329 0.00242 1.90393 A22 1.98237 0.00090 0.00000 0.01502 0.01427 1.99664 A23 2.11507 0.00045 0.00000 -0.00243 -0.00359 2.11148 A24 2.05920 0.00049 0.00000 0.01244 0.01327 2.07247 A25 1.88139 0.00130 0.00000 0.01688 0.01528 1.89667 A26 1.64009 -0.00188 0.00000 -0.02548 -0.02475 1.61535 A27 1.61513 -0.00307 0.00000 -0.03961 -0.03887 1.57626 A28 2.11523 0.00021 0.00000 -0.00235 -0.00332 2.11190 A29 2.06835 0.00074 0.00000 0.01285 0.01394 2.08229 A30 1.99102 0.00076 0.00000 0.01225 0.01117 2.00219 D1 3.06554 -0.00281 0.00000 -0.04037 -0.03918 3.02636 D2 1.05706 -0.00247 0.00000 -0.03909 -0.03875 1.01831 D3 -0.47797 -0.00143 0.00000 -0.05289 -0.05224 -0.53021 D4 -0.42419 0.01045 0.00000 0.22302 0.22166 -0.20252 D5 -2.43267 0.01079 0.00000 0.22430 0.22210 -2.21056 D6 2.31549 0.01183 0.00000 0.21050 0.20861 2.52410 D7 -0.02350 0.00029 0.00000 0.01206 0.01247 -0.01103 D8 2.77117 0.01365 0.00000 0.26646 0.26938 3.04055 D9 -2.82276 -0.01275 0.00000 -0.23703 -0.24145 -3.06420 D10 -0.02809 0.00061 0.00000 0.01738 0.01547 -0.01262 D11 -0.86088 0.00176 0.00000 0.02838 0.02625 -0.83463 D12 -3.03519 0.00196 0.00000 0.03695 0.03622 -2.99897 D13 1.25208 0.00164 0.00000 0.03048 0.02921 1.28129 D14 -3.04633 0.00060 0.00000 0.01794 0.01672 -3.02962 D15 1.06254 0.00079 0.00000 0.02650 0.02669 1.08923 D16 -0.93338 0.00048 0.00000 0.02003 0.01968 -0.91369 D17 1.24725 0.00089 0.00000 0.01474 0.01356 1.26081 D18 -0.92707 0.00109 0.00000 0.02330 0.02353 -0.90354 D19 -2.92298 0.00078 0.00000 0.01684 0.01652 -2.90646 D20 -3.07380 0.00276 0.00000 0.03559 0.03520 -3.03861 D21 0.41730 -0.01026 0.00000 -0.22467 -0.22467 0.19263 D22 -1.08184 0.00260 0.00000 0.03923 0.03850 -1.04334 D23 2.40926 -0.01042 0.00000 -0.22103 -0.22137 2.18789 D24 0.51204 0.00109 0.00000 0.04214 0.04209 0.55413 D25 -2.28005 -0.01193 0.00000 -0.21812 -0.21778 -2.49783 D26 -3.13295 -0.00247 0.00000 -0.04934 -0.04837 3.10187 D27 -1.14431 -0.00197 0.00000 -0.03924 -0.03802 -1.18233 D28 0.97480 -0.00219 0.00000 -0.03623 -0.03414 0.94066 D29 -0.95568 -0.00102 0.00000 -0.03783 -0.03795 -0.99363 D30 1.03296 -0.00053 0.00000 -0.02773 -0.02761 1.00535 D31 -3.13112 -0.00074 0.00000 -0.02472 -0.02373 3.12834 D32 1.03591 -0.00129 0.00000 -0.02997 -0.03007 1.00585 D33 3.02455 -0.00080 0.00000 -0.01988 -0.01972 3.00483 D34 -1.13953 -0.00101 0.00000 -0.01686 -0.01584 -1.15537 D35 -0.05984 -0.00033 0.00000 0.00183 0.00206 -0.05778 D36 1.79408 -0.00168 0.00000 -0.01965 -0.02020 1.77388 D37 -1.85994 0.00228 0.00000 0.03385 0.03379 -1.82615 D38 -1.91434 0.00169 0.00000 0.03286 0.03354 -1.88080 D39 -0.06043 0.00034 0.00000 0.01139 0.01128 -0.04914 D40 2.56875 0.00430 0.00000 0.06489 0.06527 2.63401 D41 1.77991 -0.00227 0.00000 -0.02205 -0.02170 1.75821 D42 -2.64936 -0.00362 0.00000 -0.04353 -0.04395 -2.69331 D43 -0.02019 0.00034 0.00000 0.00997 0.01003 -0.01016 Item Value Threshold Converged? Maximum Force 0.013646 0.000450 NO RMS Force 0.003829 0.000300 NO Maximum Displacement 0.223654 0.001800 NO RMS Displacement 0.053872 0.001200 NO Predicted change in Energy=-1.855729D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555207 1.151861 -0.314150 2 6 0 -1.213145 0.864000 -0.331708 3 6 0 -2.134380 3.520490 -0.324098 4 6 0 -3.013008 2.460657 -0.316753 5 1 0 -3.254350 0.341157 -0.380322 6 1 0 -4.063591 2.653124 -0.396744 7 1 0 -2.506207 4.524550 -0.230183 8 1 0 -0.879294 -0.151578 -0.222398 9 6 0 -1.009126 3.183133 1.525910 10 1 0 -0.377883 4.032210 1.339909 11 1 0 -1.863009 3.392103 2.139095 12 6 0 -0.498867 1.905642 1.515480 13 1 0 0.532131 1.723860 1.277243 14 1 0 -0.957202 1.153149 2.124131 15 1 0 -0.518472 1.521188 -0.811405 16 1 0 -1.186621 3.434443 -0.813563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372699 0.000000 3 C 2.405742 2.811702 0.000000 4 C 1.386555 2.406043 1.376694 0.000000 5 H 1.072576 2.107663 3.371298 2.134143 0.000000 6 H 2.129750 3.366041 2.116472 1.071058 2.449557 7 H 3.374090 3.883547 1.074809 2.126969 4.252415 8 H 2.125101 1.074619 3.881967 3.374227 2.430765 9 C 3.146785 2.978379 2.191469 2.816545 4.092869 10 H 3.971531 3.678249 2.473066 3.486860 4.985692 11 H 3.393557 3.594230 2.481420 2.867277 4.194230 12 C 2.853816 2.237702 2.943923 3.160068 3.692474 13 H 3.520138 2.524692 3.591998 3.956223 4.358535 14 H 2.915276 2.486012 3.603314 3.448743 3.494067 15 H 2.128839 1.069848 2.616454 2.711087 3.010537 16 H 2.707881 2.615351 1.070153 2.128560 3.745880 6 7 8 9 10 6 H 0.000000 7 H 2.440373 0.000000 8 H 4.246940 4.951069 0.000000 9 C 3.647912 2.669179 3.767458 0.000000 10 H 4.301427 2.690232 4.494029 1.074242 0.000000 11 H 3.437896 2.703630 4.370586 1.071812 1.803894 12 C 4.113707 3.733020 2.719761 1.375666 2.137231 13 H 4.978596 4.398602 2.785375 2.137004 2.482042 14 H 4.272515 4.394150 2.685997 2.116932 3.039673 15 H 3.744474 3.648163 1.809770 2.909613 3.309554 16 H 3.010174 1.808307 3.647393 2.359618 2.376725 11 12 13 14 15 11 H 0.000000 12 C 2.111717 0.000000 13 H 3.043439 1.073665 0.000000 14 H 2.415290 1.070875 1.805836 0.000000 15 H 3.743468 2.358513 2.346762 2.990871 0.000000 16 H 3.029436 2.869613 3.201823 3.726524 2.026567 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 1.314329 -0.646404 -0.318298 2 6 0 0.485945 -1.402076 0.473562 3 6 0 0.361978 1.406792 0.497184 4 6 0 1.260205 0.739025 -0.304417 5 1 0 2.068063 -1.145890 -0.895202 6 1 0 1.980744 1.301889 -0.862245 7 1 0 0.270387 2.475163 0.423650 8 1 0 0.470781 -2.471554 0.369677 9 6 0 -1.554160 0.645372 -0.245236 10 1 0 -2.103253 1.210478 0.484934 11 1 0 -1.437551 1.137811 -1.190058 12 6 0 -1.536186 -0.729706 -0.209240 13 1 0 -2.033194 -1.268941 0.574957 14 1 0 -1.416178 -1.276431 -1.122182 15 1 0 0.144254 -1.032695 1.417691 16 1 0 0.063284 0.992157 1.437443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5037504 3.5781043 2.3335955 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 227.3397150133 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= 5.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.001504 0.005466 0.006357 Ang= 0.98 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=4724057. 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) = -231.594859450 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.001711610 -0.002057469 -0.022255363 2 6 0.004117284 0.002772160 0.012048651 3 6 0.001232108 -0.000908936 0.010620625 4 6 0.002231340 0.002496597 -0.022653334 5 1 -0.002817357 -0.000468013 0.013825821 6 1 -0.003422293 0.000032119 0.014332757 7 1 -0.000292609 -0.000087987 -0.002128748 8 1 -0.000156728 -0.000053810 -0.002243787 9 6 -0.005358178 0.005005664 0.000197286 10 1 0.001095131 -0.001621407 -0.001510518 11 1 0.000496413 0.000532537 -0.000146178 12 6 -0.001439594 -0.008008084 -0.001291904 13 1 -0.000042707 0.001661479 -0.000817514 14 1 0.000417630 0.000009870 0.000309977 15 1 0.000927151 0.000024155 0.000422577 16 1 0.001300799 0.000671126 0.001289652 ------------------------------------------------------------------- Cartesian Forces: Max 0.022653334 RMS 0.006249699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007478191 RMS 0.002176410 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08912 0.00085 0.00697 0.01232 0.01357 Eigenvalues --- 0.01971 0.02116 0.02754 0.03031 0.03275 Eigenvalues --- 0.04149 0.04462 0.04479 0.04566 0.05271 Eigenvalues --- 0.05469 0.05553 0.06225 0.06517 0.06626 Eigenvalues --- 0.06996 0.07522 0.08560 0.10289 0.11987 Eigenvalues --- 0.14846 0.17672 0.20788 0.26828 0.28768 Eigenvalues --- 0.29400 0.29700 0.29776 0.29838 0.30325 Eigenvalues --- 0.35899 0.36662 0.39864 0.39887 0.40970 Eigenvalues --- 0.41196 0.87867 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D3 D24 1 0.57668 0.56779 0.20242 0.18997 -0.18719 D6 D25 D42 D40 R1 1 0.18239 -0.17914 -0.12426 0.12316 -0.11354 RFO step: Lambda0=2.450800900D-05 Lambda=-1.16983618D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04816104 RMS(Int)= 0.00594042 Iteration 2 RMS(Cart)= 0.00464887 RMS(Int)= 0.00223382 Iteration 3 RMS(Cart)= 0.00004162 RMS(Int)= 0.00223316 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00223316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59403 0.00265 0.00000 0.00227 0.00260 2.59663 R2 2.62021 0.00348 0.00000 0.01982 0.02090 2.64111 R3 2.02688 0.00134 0.00000 -0.00010 -0.00010 2.02677 R4 2.03073 -0.00023 0.00000 -0.00013 -0.00013 2.03060 R5 4.22864 -0.00372 0.00000 -0.06333 -0.06303 4.16561 R6 2.02172 0.00043 0.00000 0.00138 0.00138 2.02310 R7 2.60158 0.00017 0.00000 -0.00752 -0.00675 2.59483 R8 2.03109 -0.00017 0.00000 0.00006 0.00006 2.03115 R9 4.14128 -0.00275 0.00000 -0.05566 -0.05668 4.08459 R10 2.02230 0.00051 0.00000 0.00167 0.00167 2.02396 R11 2.02401 0.00229 0.00000 0.00520 0.00520 2.02921 R12 2.03002 -0.00038 0.00000 -0.00041 -0.00041 2.02962 R13 2.02543 -0.00038 0.00000 -0.00166 -0.00166 2.02378 R14 2.59963 0.00320 0.00000 0.00944 0.00838 2.60801 R15 2.02893 -0.00014 0.00000 0.00094 0.00094 2.02987 R16 2.02366 -0.00001 0.00000 0.00055 0.00055 2.02421 A1 2.11849 0.00017 0.00000 -0.00280 -0.00442 2.11408 A2 2.06917 0.00237 0.00000 0.03953 0.03021 2.09938 A3 2.09223 -0.00199 0.00000 -0.02071 -0.02914 2.06309 A4 2.09511 0.00049 0.00000 -0.00430 -0.00520 2.08991 A5 1.77614 -0.00043 0.00000 -0.00666 -0.00516 1.77098 A6 2.10801 -0.00026 0.00000 0.00047 0.00073 2.10874 A7 1.83049 -0.00060 0.00000 -0.01440 -0.01591 1.81459 A8 2.00912 -0.00053 0.00000 -0.00652 -0.00645 2.00267 A9 1.44740 0.00178 0.00000 0.05033 0.05065 1.49805 A10 2.09198 0.00040 0.00000 -0.00226 -0.00358 2.08840 A11 1.77694 -0.00030 0.00000 -0.00265 0.00001 1.77696 A12 2.10106 0.00000 0.00000 0.00436 0.00498 2.10604 A13 1.82108 -0.00054 0.00000 -0.01153 -0.01216 1.80892 A14 2.00585 -0.00049 0.00000 -0.00813 -0.00786 1.99799 A15 1.48970 0.00102 0.00000 0.02993 0.02851 1.51821 A16 2.11292 0.00010 0.00000 -0.00290 -0.00500 2.10792 A17 2.08704 -0.00068 0.00000 0.01238 0.00215 2.08919 A18 2.07977 0.00115 0.00000 0.00808 -0.00181 2.07796 A19 1.60468 -0.00037 0.00000 -0.00856 -0.00801 1.59668 A20 1.61469 -0.00030 0.00000 0.00344 0.00380 1.61849 A21 1.90393 0.00080 0.00000 0.00356 0.00224 1.90617 A22 1.99664 0.00060 0.00000 0.00780 0.00774 2.00438 A23 2.11148 -0.00077 0.00000 -0.01685 -0.01748 2.09400 A24 2.07247 0.00014 0.00000 0.01036 0.01119 2.08366 A25 1.89667 0.00034 0.00000 0.00520 0.00527 1.90194 A26 1.61535 -0.00025 0.00000 -0.00913 -0.00925 1.60609 A27 1.57626 0.00033 0.00000 0.01124 0.01113 1.58739 A28 2.11190 -0.00062 0.00000 -0.01820 -0.01864 2.09326 A29 2.08229 -0.00006 0.00000 0.00719 0.00754 2.08983 A30 2.00219 0.00054 0.00000 0.00875 0.00880 2.01099 D1 3.02636 -0.00119 0.00000 -0.02052 -0.02118 3.00518 D2 1.01831 -0.00036 0.00000 0.00466 0.00498 1.02330 D3 -0.53021 -0.00215 0.00000 -0.05090 -0.05200 -0.58221 D4 -0.20252 0.00588 0.00000 0.19010 0.19186 -0.01066 D5 -2.21056 0.00671 0.00000 0.21528 0.21802 -1.99254 D6 2.52410 0.00491 0.00000 0.15972 0.16104 2.68514 D7 -0.01103 0.00007 0.00000 -0.00511 -0.00610 -0.01713 D8 3.04055 0.00748 0.00000 0.22331 0.22175 -3.02088 D9 -3.06420 -0.00730 0.00000 -0.22146 -0.21773 3.00126 D10 -0.01262 0.00010 0.00000 0.00697 0.01013 -0.00249 D11 -0.83463 0.00023 0.00000 -0.00874 -0.00986 -0.84448 D12 -2.99897 0.00092 0.00000 0.01368 0.01307 -2.98591 D13 1.28129 0.00037 0.00000 0.00458 0.00399 1.28529 D14 -3.02962 0.00015 0.00000 0.00574 0.00526 -3.02436 D15 1.08923 0.00084 0.00000 0.02816 0.02818 1.11741 D16 -0.91369 0.00029 0.00000 0.01906 0.01911 -0.89459 D17 1.26081 0.00028 0.00000 0.00040 0.00000 1.26081 D18 -0.90354 0.00097 0.00000 0.02281 0.02293 -0.88061 D19 -2.90646 0.00042 0.00000 0.01371 0.01385 -2.89260 D20 -3.03861 0.00137 0.00000 0.02197 0.02135 -3.01725 D21 0.19263 -0.00591 0.00000 -0.20574 -0.20526 -0.01263 D22 -1.04334 0.00068 0.00000 0.00450 0.00446 -1.03888 D23 2.18789 -0.00661 0.00000 -0.22321 -0.22215 1.96574 D24 0.55413 0.00171 0.00000 0.03926 0.03941 0.59354 D25 -2.49783 -0.00558 0.00000 -0.18846 -0.18720 -2.68502 D26 3.10187 -0.00103 0.00000 -0.02213 -0.02148 3.08039 D27 -1.18233 -0.00047 0.00000 -0.01466 -0.01403 -1.19637 D28 0.94066 -0.00024 0.00000 -0.00092 0.00047 0.94113 D29 -0.99363 -0.00095 0.00000 -0.03094 -0.03071 -1.02434 D30 1.00535 -0.00039 0.00000 -0.02347 -0.02326 0.98209 D31 3.12834 -0.00016 0.00000 -0.00973 -0.00876 3.11958 D32 1.00585 -0.00122 0.00000 -0.03234 -0.03236 0.97348 D33 3.00483 -0.00067 0.00000 -0.02488 -0.02491 2.97991 D34 -1.15537 -0.00043 0.00000 -0.01114 -0.01041 -1.16578 D35 -0.05778 0.00027 0.00000 0.00534 0.00537 -0.05240 D36 1.77388 -0.00011 0.00000 -0.01187 -0.01205 1.76183 D37 -1.82615 -0.00032 0.00000 -0.01515 -0.01540 -1.84155 D38 -1.88080 0.00058 0.00000 0.02235 0.02277 -1.85803 D39 -0.04914 0.00019 0.00000 0.00514 0.00534 -0.04380 D40 2.63401 -0.00002 0.00000 0.00186 0.00200 2.63601 D41 1.75821 0.00049 0.00000 0.01705 0.01721 1.77543 D42 -2.69331 0.00011 0.00000 -0.00015 -0.00021 -2.69353 D43 -0.01016 -0.00010 0.00000 -0.00343 -0.00356 -0.01371 Item Value Threshold Converged? Maximum Force 0.007478 0.000450 NO RMS Force 0.002176 0.000300 NO Maximum Displacement 0.251880 0.001800 NO RMS Displacement 0.050436 0.001200 NO Predicted change in Energy=-8.032077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526938 1.152342 -0.360391 2 6 0 -1.181539 0.873366 -0.347695 3 6 0 -2.112670 3.525223 -0.338504 4 6 0 -2.991454 2.470492 -0.365883 5 1 0 -3.244158 0.362565 -0.250146 6 1 0 -4.042589 2.664633 -0.263455 7 1 0 -2.487022 4.526613 -0.227344 8 1 0 -0.848408 -0.139820 -0.216812 9 6 0 -1.051748 3.169311 1.510750 10 1 0 -0.403118 4.006538 1.332247 11 1 0 -1.914111 3.387383 2.107139 12 6 0 -0.541095 1.887190 1.501938 13 1 0 0.496590 1.725044 1.276686 14 1 0 -1.002613 1.127318 2.099424 15 1 0 -0.483872 1.513459 -0.847380 16 1 0 -1.163488 3.458329 -0.830129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374077 0.000000 3 C 2.408871 2.810593 0.000000 4 C 1.397614 2.413904 1.373123 0.000000 5 H 1.072523 2.127165 3.360130 2.126173 0.000000 6 H 2.143272 3.376587 2.114434 1.073809 2.436634 7 H 3.377129 3.881364 1.074839 2.121622 4.232384 8 H 2.123150 1.074548 3.878880 3.380621 2.448085 9 C 3.121781 2.956692 2.161474 2.787930 3.973064 10 H 3.939806 3.639355 2.438369 3.455802 4.884057 11 H 3.385213 3.589311 2.457559 2.849069 4.058982 12 C 2.819901 2.204347 2.922367 3.135802 3.563821 13 H 3.485647 2.485978 3.557770 3.926853 4.263890 14 H 2.893939 2.466758 3.595229 3.440544 3.336143 15 H 2.131122 1.070580 2.638017 2.726851 3.049659 16 H 2.719784 2.629658 1.071035 2.129039 3.774827 6 7 8 9 10 6 H 0.000000 7 H 2.426533 0.000000 8 H 4.250874 4.945783 0.000000 9 C 3.513919 2.631207 3.738472 0.000000 10 H 4.194368 2.654328 4.448612 1.074027 0.000000 11 H 3.266879 2.660053 4.356333 1.070936 1.807460 12 C 3.997685 3.707236 2.675315 1.380101 2.130603 13 H 4.884568 4.360371 2.741765 2.130269 2.453115 14 H 4.145840 4.378644 2.644687 2.125720 3.039385 15 H 3.785582 3.670988 1.806608 2.936854 3.312513 16 H 3.039785 1.804528 3.663620 2.361299 2.356813 11 12 13 14 15 11 H 0.000000 12 C 2.121797 0.000000 13 H 3.043765 1.074161 0.000000 14 H 2.436962 1.071164 1.811569 0.000000 15 H 3.779730 2.379547 2.348985 3.016927 0.000000 16 H 3.032493 2.879998 3.193557 3.747235 2.060266 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 1.311274 -0.652130 -0.303622 2 6 0 0.472100 -1.403849 0.483011 3 6 0 0.352553 1.404106 0.505950 4 6 0 1.259851 0.744426 -0.285945 5 1 0 1.941410 -1.127046 -1.030044 6 1 0 1.845485 1.307341 -0.988246 7 1 0 0.249282 2.470623 0.421354 8 1 0 0.441346 -2.471068 0.361549 9 6 0 -1.526191 0.648415 -0.249840 10 1 0 -2.076709 1.193913 0.493730 11 1 0 -1.411801 1.154802 -1.186532 12 6 0 -1.506248 -0.731198 -0.219006 13 1 0 -2.007941 -1.256990 0.571987 14 1 0 -1.389641 -1.281418 -1.130627 15 1 0 0.162798 -1.053362 1.446149 16 1 0 0.065739 1.004585 1.457390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4675247 3.6614011 2.3738805 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 228.0044368216 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= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000923 -0.000977 -0.000066 Ang= -0.15 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=4724183. 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) = -231.602438225 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0019 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 -0.006959004 0.010948903 -0.008901982 2 6 0.002097317 0.001503700 0.008847470 3 6 0.004442401 0.002928009 0.006647170 4 6 0.002054875 -0.010359479 -0.007741461 5 1 0.001027050 -0.001780110 0.004606762 6 1 0.000137164 -0.001744452 0.004362446 7 1 0.000013503 0.000038926 -0.000811965 8 1 0.000109479 -0.000001235 -0.000991076 9 6 -0.004332387 0.004608314 -0.003867278 10 1 0.000788418 -0.000574304 0.000465489 11 1 0.000780217 0.000321039 0.001247760 12 6 -0.001024487 -0.007391557 -0.005051592 13 1 -0.000008895 0.000596275 0.001137963 14 1 0.001007568 0.000601936 0.000853710 15 1 -0.000075731 0.000114706 -0.000404263 16 1 -0.000057488 0.000189330 -0.000399153 ------------------------------------------------------------------- Cartesian Forces: Max 0.010948903 RMS 0.004003611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008956063 RMS 0.001537841 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08919 0.00080 0.00696 0.01218 0.01334 Eigenvalues --- 0.01702 0.02092 0.02671 0.02931 0.03250 Eigenvalues --- 0.04129 0.04459 0.04502 0.04605 0.04819 Eigenvalues --- 0.05276 0.05515 0.06048 0.06064 0.06523 Eigenvalues --- 0.06637 0.07140 0.08353 0.10290 0.11978 Eigenvalues --- 0.14737 0.17867 0.20874 0.26759 0.28769 Eigenvalues --- 0.29399 0.29701 0.29792 0.29831 0.30326 Eigenvalues --- 0.35841 0.36645 0.39861 0.39888 0.40969 Eigenvalues --- 0.41193 0.87880 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D3 D24 1 -0.58513 -0.57646 -0.20080 -0.19746 0.19261 D6 D25 D42 D40 R1 1 -0.15194 0.14482 0.12437 -0.12277 0.11298 RFO step: Lambda0=7.380875172D-04 Lambda=-3.47361928D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03876342 RMS(Int)= 0.00295513 Iteration 2 RMS(Cart)= 0.00258054 RMS(Int)= 0.00161543 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00161542 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59663 0.00168 0.00000 0.00459 0.00493 2.60156 R2 2.64111 -0.00896 0.00000 -0.05039 -0.05039 2.59072 R3 2.02677 0.00110 0.00000 0.00672 0.00672 2.03349 R4 2.03060 -0.00009 0.00000 -0.00055 -0.00055 2.03005 R5 4.16561 -0.00424 0.00000 0.01159 0.01003 4.17564 R6 2.02310 0.00021 0.00000 -0.00026 -0.00026 2.02285 R7 2.59483 0.00478 0.00000 0.00107 0.00070 2.59552 R8 2.03115 -0.00005 0.00000 -0.00138 -0.00138 2.02977 R9 4.08459 -0.00289 0.00000 0.13145 0.13302 4.21761 R10 2.02396 0.00012 0.00000 -0.00082 -0.00082 2.02314 R11 2.02921 -0.00003 0.00000 0.00148 0.00148 2.03069 R12 2.02962 -0.00005 0.00000 0.00041 0.00041 2.03002 R13 2.02378 0.00013 0.00000 0.00178 0.00178 2.02556 R14 2.60801 0.00333 0.00000 0.00307 0.00304 2.61106 R15 2.02987 -0.00034 0.00000 0.00022 0.00022 2.03009 R16 2.02421 -0.00038 0.00000 -0.00007 -0.00007 2.02413 A1 2.11408 0.00024 0.00000 0.00568 0.00501 2.11909 A2 2.09938 -0.00240 0.00000 -0.09669 -0.09861 2.00077 A3 2.06309 0.00190 0.00000 0.07635 0.07083 2.13392 A4 2.08991 0.00007 0.00000 -0.00636 -0.00734 2.08257 A5 1.77098 0.00140 0.00000 0.01419 0.01548 1.78646 A6 2.10874 -0.00050 0.00000 0.00019 0.00072 2.10946 A7 1.81459 -0.00072 0.00000 -0.00534 -0.00414 1.81044 A8 2.00267 -0.00005 0.00000 -0.00012 0.00007 2.00274 A9 1.49805 0.00033 0.00000 0.00604 0.00389 1.50194 A10 2.08840 0.00061 0.00000 0.00432 0.00425 2.09265 A11 1.77696 0.00022 0.00000 -0.01984 -0.02083 1.75613 A12 2.10604 -0.00077 0.00000 0.00287 0.00313 2.10917 A13 1.80892 -0.00037 0.00000 -0.00479 -0.00554 1.80338 A14 1.99799 -0.00018 0.00000 -0.00145 -0.00160 1.99640 A15 1.51821 0.00081 0.00000 0.01326 0.01483 1.53304 A16 2.10792 0.00064 0.00000 0.01388 0.01343 2.12135 A17 2.08919 -0.00200 0.00000 -0.05171 -0.05302 2.03618 A18 2.07796 0.00111 0.00000 0.02523 0.02216 2.10012 A19 1.59668 0.00048 0.00000 -0.00643 -0.00696 1.58971 A20 1.61849 0.00108 0.00000 0.00979 0.00936 1.62785 A21 1.90617 -0.00058 0.00000 -0.00406 -0.00297 1.90320 A22 2.00438 0.00013 0.00000 0.00398 0.00407 2.00846 A23 2.09400 -0.00003 0.00000 -0.00622 -0.00648 2.08752 A24 2.08366 -0.00050 0.00000 0.00300 0.00304 2.08670 A25 1.90194 -0.00062 0.00000 -0.00866 -0.01052 1.89142 A26 1.60609 0.00087 0.00000 0.00423 0.00498 1.61108 A27 1.58739 0.00078 0.00000 0.01721 0.01789 1.60528 A28 2.09326 -0.00021 0.00000 -0.00889 -0.00942 2.08385 A29 2.08983 -0.00016 0.00000 0.00708 0.00792 2.09776 A30 2.01099 -0.00006 0.00000 -0.00361 -0.00380 2.00718 D1 3.00518 0.00000 0.00000 0.00588 0.00809 3.01327 D2 1.02330 -0.00012 0.00000 0.00542 0.00575 1.02905 D3 -0.58221 -0.00125 0.00000 -0.01036 -0.00842 -0.59063 D4 -0.01066 0.00231 0.00000 0.13872 0.13502 0.12436 D5 -1.99254 0.00219 0.00000 0.13825 0.13269 -1.85985 D6 2.68514 0.00106 0.00000 0.12247 0.11851 2.80365 D7 -0.01713 0.00036 0.00000 0.03363 0.03562 0.01849 D8 -3.02088 0.00242 0.00000 0.13809 0.13802 -2.88286 D9 3.00126 -0.00220 0.00000 -0.10855 -0.11326 2.88799 D10 -0.00249 -0.00014 0.00000 -0.00409 -0.01087 -0.01336 D11 -0.84448 0.00041 0.00000 -0.01364 -0.01470 -0.85919 D12 -2.98591 0.00042 0.00000 -0.00350 -0.00386 -2.98976 D13 1.28529 0.00041 0.00000 -0.00085 -0.00124 1.28405 D14 -3.02436 0.00001 0.00000 -0.01063 -0.01166 -3.03602 D15 1.11741 0.00003 0.00000 -0.00049 -0.00081 1.11659 D16 -0.89459 0.00002 0.00000 0.00216 0.00180 -0.89278 D17 1.26081 0.00001 0.00000 -0.01178 -0.01252 1.24830 D18 -0.88061 0.00002 0.00000 -0.00164 -0.00167 -0.88228 D19 -2.89260 0.00001 0.00000 0.00101 0.00095 -2.89165 D20 -3.01725 0.00017 0.00000 0.01221 0.01295 -3.00430 D21 -0.01263 -0.00212 0.00000 -0.09757 -0.09898 -0.11161 D22 -1.03888 0.00016 0.00000 -0.00580 -0.00664 -1.04553 D23 1.96574 -0.00213 0.00000 -0.11559 -0.11858 1.84716 D24 0.59354 0.00106 0.00000 -0.00138 -0.00098 0.59256 D25 -2.68502 -0.00123 0.00000 -0.11116 -0.11292 -2.79794 D26 3.08039 -0.00096 0.00000 -0.03678 -0.03644 3.04395 D27 -1.19637 -0.00075 0.00000 -0.03271 -0.03237 -1.22874 D28 0.94113 -0.00098 0.00000 -0.02622 -0.02572 0.91541 D29 -1.02434 -0.00035 0.00000 -0.04276 -0.04293 -1.06727 D30 0.98209 -0.00013 0.00000 -0.03869 -0.03886 0.94323 D31 3.11958 -0.00037 0.00000 -0.03219 -0.03220 3.08738 D32 0.97348 -0.00036 0.00000 -0.04128 -0.04130 0.93219 D33 2.97991 -0.00015 0.00000 -0.03721 -0.03723 2.94268 D34 -1.16578 -0.00038 0.00000 -0.03072 -0.03058 -1.19635 D35 -0.05240 -0.00025 0.00000 0.02192 0.02198 -0.03042 D36 1.76183 0.00032 0.00000 0.01694 0.01658 1.77840 D37 -1.84155 -0.00073 0.00000 0.00280 0.00285 -1.83870 D38 -1.85803 -0.00044 0.00000 0.03584 0.03584 -1.82219 D39 -0.04380 0.00013 0.00000 0.03086 0.03044 -0.01336 D40 2.63601 -0.00092 0.00000 0.01671 0.01672 2.65272 D41 1.77543 0.00046 0.00000 0.03300 0.03328 1.80871 D42 -2.69353 0.00103 0.00000 0.02801 0.02788 -2.66565 D43 -0.01371 -0.00002 0.00000 0.01387 0.01415 0.00044 Item Value Threshold Converged? Maximum Force 0.008956 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.127965 0.001800 NO RMS Displacement 0.039499 0.001200 NO Predicted change in Energy=-1.740984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533597 1.182210 -0.403786 2 6 0 -1.187859 0.895317 -0.359619 3 6 0 -2.123511 3.541815 -0.387077 4 6 0 -2.988834 2.475364 -0.406550 5 1 0 -3.177547 0.346975 -0.190118 6 1 0 -4.032626 2.619609 -0.195739 7 1 0 -2.504539 4.538283 -0.262277 8 1 0 -0.870939 -0.124012 -0.238963 9 6 0 -1.043658 3.160313 1.528541 10 1 0 -0.374355 3.978656 1.337900 11 1 0 -1.897659 3.402407 2.129374 12 6 0 -0.558889 1.866445 1.522902 13 1 0 0.480909 1.693833 1.315316 14 1 0 -1.033920 1.110639 2.114855 15 1 0 -0.474496 1.532493 -0.840211 16 1 0 -1.176713 3.489642 -0.884104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376687 0.000000 3 C 2.395034 2.807160 0.000000 4 C 1.370948 2.396301 1.373492 0.000000 5 H 1.076077 2.070813 3.369983 2.147672 0.000000 6 H 2.087220 3.330576 2.128801 1.074593 2.428179 7 H 3.359181 3.874832 1.074107 2.123909 4.245610 8 H 2.120805 1.074257 3.876747 3.357130 2.354710 9 C 3.141130 2.952312 2.231864 2.827975 3.927103 10 H 3.939024 3.612525 2.495180 3.484034 4.835476 11 H 3.427914 3.603387 2.530409 2.912213 4.043986 12 C 2.842495 2.209655 2.983777 3.161993 3.478591 13 H 3.507751 2.495560 3.618865 3.951548 4.179074 14 H 2.932185 2.488590 3.654790 3.470108 3.239015 15 H 2.133791 1.070444 2.638552 2.720103 3.022343 16 H 2.719574 2.646835 1.070600 2.130868 3.789632 6 7 8 9 10 6 H 0.000000 7 H 2.453729 0.000000 8 H 4.186358 4.940262 0.000000 9 C 3.492768 2.690726 3.733724 0.000000 10 H 4.193090 2.722395 4.423232 1.074241 0.000000 11 H 3.252231 2.716342 4.370218 1.071881 1.810787 12 C 3.948142 3.756479 2.676464 1.381711 2.128312 13 H 4.848953 4.415042 2.747332 2.126107 2.439755 14 H 4.075300 4.422920 2.662965 2.131906 3.043716 15 H 3.775904 3.672854 1.806288 2.929971 3.276875 16 H 3.063828 1.802620 3.683504 2.438651 2.412513 11 12 13 14 15 11 H 0.000000 12 C 2.125863 0.000000 13 H 3.039655 1.074275 0.000000 14 H 2.449174 1.071124 1.809444 0.000000 15 H 3.786873 2.388085 2.363287 3.036995 0.000000 16 H 3.099746 2.968190 3.287870 3.830641 2.079776 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 1.273304 -0.723774 -0.297499 2 6 0 0.381248 -1.410213 0.495158 3 6 0 0.492081 1.394753 0.501076 4 6 0 1.318677 0.646418 -0.300930 5 1 0 1.737500 -1.315829 -1.066872 6 1 0 1.855420 1.109124 -1.108742 7 1 0 0.458963 2.462350 0.387744 8 1 0 0.291306 -2.475066 0.385489 9 6 0 -1.507229 0.736409 -0.240923 10 1 0 -2.001372 1.305036 0.524897 11 1 0 -1.393353 1.241294 -1.179567 12 6 0 -1.566780 -0.643718 -0.212124 13 1 0 -2.097168 -1.132114 0.584259 14 1 0 -1.499147 -1.204916 -1.121953 15 1 0 0.097278 -1.033092 1.455883 16 1 0 0.202769 1.043957 1.470316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4705898 3.5890581 2.3541298 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 227.4639799549 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= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 0.006026 -0.007071 0.034253 Ang= 4.07 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=4724155. 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) = -231.601501733 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 0.019644489 -0.025446383 0.003726355 2 6 0.001408092 0.002402491 -0.000291539 3 6 -0.002194096 0.000919481 0.004224381 4 6 -0.009925571 0.011192577 0.001760780 5 1 -0.007569423 0.006574972 -0.001814255 6 1 0.000173933 0.005201674 -0.000837882 7 1 -0.000382450 -0.000026898 0.000296018 8 1 0.000866913 0.000248869 0.000462993 9 6 0.000371302 -0.001918155 -0.001789520 10 1 -0.000283960 -0.000286040 -0.000490335 11 1 -0.000471703 0.000279693 -0.001837506 12 6 -0.002293868 0.001832638 -0.003735953 13 1 -0.000450438 -0.000350427 -0.000761233 14 1 -0.000472777 0.000554905 0.000047821 15 1 0.000712390 -0.000392966 -0.000258663 16 1 0.000867169 -0.000786431 0.001298538 ------------------------------------------------------------------- Cartesian Forces: Max 0.025446383 RMS 0.005547743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019272128 RMS 0.002894961 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09092 -0.00507 0.00623 0.00953 0.01254 Eigenvalues --- 0.01415 0.02103 0.02634 0.03101 0.03395 Eigenvalues --- 0.04120 0.04317 0.04494 0.04526 0.05262 Eigenvalues --- 0.05437 0.05541 0.05949 0.06236 0.06528 Eigenvalues --- 0.06688 0.07835 0.09281 0.10291 0.11958 Eigenvalues --- 0.14710 0.18608 0.20908 0.28218 0.28782 Eigenvalues --- 0.29400 0.29704 0.29819 0.30087 0.30333 Eigenvalues --- 0.35882 0.36715 0.39859 0.39888 0.40969 Eigenvalues --- 0.41191 0.87888 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D24 D3 1 -0.58084 -0.56154 -0.22174 0.19547 -0.19314 D6 D25 D40 D42 R1 1 -0.17032 0.16129 -0.12534 0.12085 0.11542 RFO step: Lambda0=1.325660758D-05 Lambda=-8.75456836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.05416686 RMS(Int)= 0.00336539 Iteration 2 RMS(Cart)= 0.00312021 RMS(Int)= 0.00194072 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00194071 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00194071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60156 -0.00018 0.00000 -0.01513 -0.01601 2.58555 R2 2.59072 0.01927 0.00000 0.06762 0.06726 2.65798 R3 2.03349 -0.00093 0.00000 -0.00411 -0.00411 2.02939 R4 2.03005 0.00007 0.00000 0.00074 0.00074 2.03079 R5 4.17564 -0.00276 0.00000 -0.14361 -0.14149 4.03416 R6 2.02285 0.00036 0.00000 0.00205 0.00205 2.02490 R7 2.59552 -0.00210 0.00000 0.00335 0.00390 2.59943 R8 2.02977 0.00015 0.00000 -0.00080 -0.00080 2.02896 R9 4.21761 -0.00547 0.00000 0.00688 0.00505 4.22266 R10 2.02314 0.00020 0.00000 0.00074 0.00074 2.02388 R11 2.03069 0.00036 0.00000 0.00269 0.00269 2.03338 R12 2.03002 -0.00031 0.00000 -0.00189 -0.00189 2.02814 R13 2.02556 -0.00059 0.00000 -0.00234 -0.00234 2.02322 R14 2.61106 -0.00159 0.00000 -0.00100 -0.00064 2.61042 R15 2.03009 -0.00023 0.00000 0.00044 0.00044 2.03052 R16 2.02413 -0.00016 0.00000 -0.00166 -0.00166 2.02247 A1 2.11909 0.00024 0.00000 -0.00591 -0.00620 2.11289 A2 2.00077 0.01009 0.00000 0.13241 0.12820 2.12897 A3 2.13392 -0.01022 0.00000 -0.14820 -0.14736 1.98656 A4 2.08257 0.00081 0.00000 0.00533 0.00532 2.08789 A5 1.78646 -0.00318 0.00000 -0.01543 -0.01725 1.76920 A6 2.10946 0.00045 0.00000 0.00527 0.00563 2.11509 A7 1.81044 0.00133 0.00000 -0.01430 -0.01472 1.79572 A8 2.00274 -0.00065 0.00000 -0.01212 -0.01221 1.99052 A9 1.50194 0.00057 0.00000 0.03452 0.03635 1.53829 A10 2.09265 -0.00014 0.00000 -0.00394 -0.00554 2.08711 A11 1.75613 -0.00050 0.00000 0.00806 0.00899 1.76512 A12 2.10917 0.00017 0.00000 0.00218 0.00318 2.11235 A13 1.80338 0.00134 0.00000 0.01723 0.01936 1.82274 A14 1.99640 0.00044 0.00000 0.00963 0.01001 2.00640 A15 1.53304 -0.00192 0.00000 -0.04458 -0.04738 1.48567 A16 2.12135 -0.00100 0.00000 -0.00884 -0.00808 2.11328 A17 2.03618 0.00548 0.00000 0.07006 0.06516 2.10134 A18 2.10012 -0.00456 0.00000 -0.08291 -0.08354 2.01658 A19 1.58971 -0.00062 0.00000 0.00758 0.00858 1.59829 A20 1.62785 -0.00174 0.00000 0.01042 0.01130 1.63915 A21 1.90320 0.00155 0.00000 -0.03666 -0.03924 1.86396 A22 2.00846 0.00000 0.00000 0.00664 0.00638 2.01484 A23 2.08752 -0.00034 0.00000 -0.00882 -0.00997 2.07756 A24 2.08670 0.00065 0.00000 0.01221 0.01363 2.10033 A25 1.89142 0.00365 0.00000 0.05695 0.05786 1.94929 A26 1.61108 -0.00207 0.00000 -0.03339 -0.03365 1.57742 A27 1.60528 -0.00122 0.00000 0.00541 0.00450 1.60978 A28 2.08385 -0.00001 0.00000 -0.01436 -0.01412 2.06972 A29 2.09776 -0.00065 0.00000 0.00535 0.00441 2.10217 A30 2.00718 0.00041 0.00000 -0.00606 -0.00613 2.00105 D1 3.01327 -0.00174 0.00000 -0.01470 -0.01755 2.99571 D2 1.02905 -0.00154 0.00000 0.01148 0.01033 1.03938 D3 -0.59063 -0.00040 0.00000 -0.02155 -0.02382 -0.61445 D4 0.12436 -0.00077 0.00000 0.09765 0.10089 0.22525 D5 -1.85985 -0.00057 0.00000 0.12382 0.12877 -1.73108 D6 2.80365 0.00057 0.00000 0.09079 0.09462 2.89827 D7 0.01849 -0.00146 0.00000 0.00196 -0.00098 0.01751 D8 -2.88286 -0.00049 0.00000 0.11329 0.11475 -2.76811 D9 2.88799 0.00059 0.00000 -0.07639 -0.07184 2.81615 D10 -0.01336 0.00155 0.00000 0.03494 0.04389 0.03053 D11 -0.85919 -0.00016 0.00000 -0.08614 -0.08712 -0.94630 D12 -2.98976 -0.00022 0.00000 -0.07121 -0.07135 -3.06111 D13 1.28405 -0.00044 0.00000 -0.06356 -0.06367 1.22037 D14 -3.03602 -0.00021 0.00000 -0.07894 -0.07943 -3.11544 D15 1.11659 -0.00027 0.00000 -0.06401 -0.06366 1.05293 D16 -0.89278 -0.00049 0.00000 -0.05635 -0.05599 -0.94877 D17 1.24830 0.00027 0.00000 -0.07413 -0.07471 1.17359 D18 -0.88228 0.00021 0.00000 -0.05919 -0.05894 -0.94122 D19 -2.89165 -0.00001 0.00000 -0.05154 -0.05127 -2.94292 D20 -3.00430 0.00055 0.00000 -0.00612 -0.00660 -3.01090 D21 -0.11161 0.00092 0.00000 -0.10036 -0.09733 -0.20895 D22 -1.04553 0.00179 0.00000 0.01904 0.02116 -1.02436 D23 1.84716 0.00217 0.00000 -0.07520 -0.06957 1.77759 D24 0.59256 -0.00076 0.00000 -0.02845 -0.02887 0.56369 D25 -2.79794 -0.00038 0.00000 -0.12269 -0.11960 -2.91755 D26 3.04395 -0.00011 0.00000 -0.09016 -0.08942 2.95453 D27 -1.22874 -0.00024 0.00000 -0.08246 -0.08169 -1.31043 D28 0.91541 0.00015 0.00000 -0.07506 -0.07323 0.84218 D29 -1.06727 0.00005 0.00000 -0.08442 -0.08384 -1.15110 D30 0.94323 -0.00008 0.00000 -0.07672 -0.07611 0.86712 D31 3.08738 0.00030 0.00000 -0.06932 -0.06765 3.01973 D32 0.93219 0.00012 0.00000 -0.08420 -0.08418 0.84800 D33 2.94268 0.00000 0.00000 -0.07650 -0.07646 2.86622 D34 -1.19635 0.00038 0.00000 -0.06910 -0.06800 -1.26435 D35 -0.03042 0.00053 0.00000 0.08644 0.08710 0.05668 D36 1.77840 0.00036 0.00000 0.07566 0.07583 1.85423 D37 -1.83870 -0.00011 0.00000 0.03841 0.03830 -1.80039 D38 -1.82219 0.00044 0.00000 0.10543 0.10629 -1.71590 D39 -0.01336 0.00027 0.00000 0.09465 0.09501 0.08165 D40 2.65272 -0.00020 0.00000 0.05740 0.05749 2.71022 D41 1.80871 -0.00027 0.00000 0.08080 0.08110 1.88982 D42 -2.66565 -0.00043 0.00000 0.07001 0.06983 -2.59582 D43 0.00044 -0.00091 0.00000 0.03276 0.03230 0.03274 Item Value Threshold Converged? Maximum Force 0.019272 0.000450 NO RMS Force 0.002895 0.000300 NO Maximum Displacement 0.194959 0.001800 NO RMS Displacement 0.054432 0.001200 NO Predicted change in Energy=-5.274378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481778 1.139733 -0.418497 2 6 0 -1.135326 0.904060 -0.359041 3 6 0 -2.147687 3.538803 -0.385914 4 6 0 -2.989443 2.451458 -0.421763 5 1 0 -3.202450 0.396434 -0.133174 6 1 0 -4.006673 2.642319 -0.127439 7 1 0 -2.558687 4.523615 -0.267530 8 1 0 -0.777256 -0.099872 -0.222012 9 6 0 -1.040406 3.164677 1.518581 10 1 0 -0.333268 3.940283 1.294432 11 1 0 -1.862157 3.456903 2.139550 12 6 0 -0.624011 1.847955 1.486202 13 1 0 0.415991 1.641754 1.311734 14 1 0 -1.137088 1.102706 2.057848 15 1 0 -0.436194 1.554483 -0.845191 16 1 0 -1.181800 3.504677 -0.847342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368213 0.000000 3 C 2.422440 2.822670 0.000000 4 C 1.406541 2.415807 1.375557 0.000000 5 H 1.073905 2.140491 3.324287 2.086091 0.000000 6 H 2.160506 3.364493 2.079981 1.076016 2.385541 7 H 3.388121 3.890438 1.073681 2.122069 4.179247 8 H 2.116748 1.074649 3.891644 3.382744 2.477051 9 C 3.151226 2.940215 2.234534 2.841191 3.881482 10 H 3.923430 3.549074 2.505367 3.495310 4.777984 11 H 3.506681 3.645305 2.542872 2.973553 4.040808 12 C 2.753317 2.134784 2.947096 3.098357 3.373076 13 H 3.412153 2.396302 3.612928 3.906100 4.090440 14 H 2.818128 2.425039 3.595532 3.376214 3.092752 15 H 2.130375 1.071531 2.660388 2.739149 3.082243 16 H 2.732546 2.646471 1.070989 2.134938 3.775478 6 7 8 9 10 6 H 0.000000 7 H 2.378143 0.000000 8 H 4.237651 4.955017 0.000000 9 C 3.432344 2.709628 3.708934 0.000000 10 H 4.147329 2.780736 4.338154 1.073244 0.000000 11 H 3.225172 2.723428 4.405069 1.070641 1.812563 12 C 3.831091 3.738677 2.595286 1.381373 2.121119 13 H 4.757343 4.432596 2.609497 2.117351 2.417628 14 H 3.921786 4.373894 2.602582 2.133514 3.046437 15 H 3.800904 3.695187 1.800435 2.923220 3.206341 16 H 3.040038 1.808379 3.680688 2.394407 2.344559 11 12 13 14 15 11 H 0.000000 12 C 2.132741 0.000000 13 H 3.028202 1.074505 0.000000 14 H 2.464680 1.070245 1.805357 0.000000 15 H 3.815921 2.357286 2.320811 3.020429 0.000000 16 H 3.063771 2.915696 3.268796 3.769827 2.087866 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 1.258665 -0.754576 -0.280408 2 6 0 0.353715 -1.412503 0.507123 3 6 0 0.487990 1.406948 0.495537 4 6 0 1.320906 0.650503 -0.295791 5 1 0 1.709452 -1.218124 -1.137838 6 1 0 1.763945 1.166780 -1.129449 7 1 0 0.470272 2.474051 0.378204 8 1 0 0.232448 -2.475193 0.402947 9 6 0 -1.518115 0.734184 -0.222846 10 1 0 -2.009617 1.233955 0.589870 11 1 0 -1.458872 1.289834 -1.136091 12 6 0 -1.492293 -0.646795 -0.243377 13 1 0 -2.031502 -1.182450 0.516154 14 1 0 -1.382825 -1.173458 -1.168616 15 1 0 0.078534 -1.034022 1.471077 16 1 0 0.162953 1.052053 1.452313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4221542 3.6850138 2.3853723 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 228.0158336200 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= 6.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003183 0.001872 -0.002267 Ang= -0.50 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=4724197. 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) = -231.600080532 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0019 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 -0.020883666 0.021220382 0.006690168 2 6 0.003368268 -0.003084976 -0.000340256 3 6 0.001841053 -0.003711302 0.001614303 4 6 0.012776873 0.001665629 0.006983913 5 1 0.005691873 -0.008407737 -0.004375393 6 1 -0.002156507 -0.007350556 -0.006420652 7 1 0.001036425 0.000567121 0.001590307 8 1 0.000139874 0.000039614 0.000919267 9 6 -0.001728547 -0.002225757 -0.005992445 10 1 0.000077024 0.000819174 0.001118292 11 1 -0.001772387 -0.000034821 -0.001993312 12 6 0.004737798 -0.000814947 0.001522102 13 1 0.000141171 -0.000603161 0.000644656 14 1 -0.000135268 0.001302622 0.002574989 15 1 -0.001941971 -0.000290136 -0.002406778 16 1 -0.001192013 0.000908852 -0.002129161 ------------------------------------------------------------------- Cartesian Forces: Max 0.021220382 RMS 0.005622795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011927356 RMS 0.002685463 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09071 -0.00458 0.00711 0.01207 0.01402 Eigenvalues --- 0.01651 0.02179 0.02599 0.03169 0.03427 Eigenvalues --- 0.04154 0.04255 0.04485 0.04517 0.05235 Eigenvalues --- 0.05321 0.05673 0.05924 0.06271 0.06508 Eigenvalues --- 0.06853 0.08060 0.10268 0.10776 0.11955 Eigenvalues --- 0.14715 0.19124 0.21042 0.28757 0.29080 Eigenvalues --- 0.29400 0.29705 0.29828 0.30322 0.30732 Eigenvalues --- 0.35838 0.36803 0.39858 0.39889 0.40968 Eigenvalues --- 0.41188 0.87880 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 0.58101 0.57356 0.21422 0.19664 -0.19006 D6 D25 D42 R7 D40 1 0.15083 -0.14256 -0.13409 -0.11527 0.11390 RFO step: Lambda0=3.306350555D-04 Lambda=-6.12347661D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.09035904 RMS(Int)= 0.00554319 Iteration 2 RMS(Cart)= 0.00604454 RMS(Int)= 0.00197995 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00197991 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00197991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58555 0.00470 0.00000 0.00988 0.01073 2.59628 R2 2.65798 -0.01193 0.00000 0.00869 0.01009 2.66807 R3 2.02939 0.00084 0.00000 0.00556 0.00556 2.03495 R4 2.03079 0.00013 0.00000 -0.00094 -0.00094 2.02985 R5 4.03416 0.00139 0.00000 0.11599 0.11715 4.15131 R6 2.02490 -0.00035 0.00000 -0.00166 -0.00166 2.02324 R7 2.59943 -0.00194 0.00000 -0.03121 -0.03056 2.56887 R8 2.02896 0.00030 0.00000 0.00142 0.00142 2.03038 R9 4.22266 -0.00352 0.00000 -0.00776 -0.00978 4.21287 R10 2.02388 -0.00019 0.00000 -0.00073 -0.00073 2.02315 R11 2.03338 -0.00102 0.00000 -0.00331 -0.00331 2.03006 R12 2.02814 0.00041 0.00000 -0.00115 -0.00115 2.02698 R13 2.02322 0.00019 0.00000 -0.00279 -0.00279 2.02043 R14 2.61042 -0.00024 0.00000 -0.01180 -0.01330 2.59712 R15 2.03052 0.00015 0.00000 -0.00194 -0.00194 2.02858 R16 2.02247 0.00053 0.00000 -0.00022 -0.00022 2.02225 A1 2.11289 -0.00054 0.00000 -0.01327 -0.01546 2.09743 A2 2.12897 -0.00822 0.00000 -0.07727 -0.07899 2.04997 A3 1.98656 0.00939 0.00000 0.11588 0.11704 2.10360 A4 2.08789 -0.00004 0.00000 0.01218 0.01343 2.10132 A5 1.76920 0.00210 0.00000 -0.03671 -0.04003 1.72917 A6 2.11509 -0.00132 0.00000 -0.00791 -0.00916 2.10593 A7 1.79572 -0.00060 0.00000 0.01517 0.01509 1.81081 A8 1.99052 0.00060 0.00000 0.01158 0.01124 2.00176 A9 1.53829 0.00004 0.00000 -0.01324 -0.01094 1.52736 A10 2.08711 0.00053 0.00000 0.01088 0.01144 2.09854 A11 1.76512 0.00031 0.00000 0.00547 0.00539 1.77051 A12 2.11235 -0.00019 0.00000 0.01716 0.01625 2.12860 A13 1.82274 -0.00090 0.00000 -0.01773 -0.01627 1.80646 A14 2.00640 -0.00049 0.00000 -0.01497 -0.01531 1.99109 A15 1.48567 0.00085 0.00000 -0.02099 -0.02244 1.46323 A16 2.11328 0.00108 0.00000 0.01403 0.01109 2.12437 A17 2.10134 -0.00790 0.00000 -0.12687 -0.12901 1.97233 A18 2.01658 0.00770 0.00000 0.13975 0.14111 2.15769 A19 1.59829 -0.00123 0.00000 -0.02288 -0.02128 1.57701 A20 1.63915 -0.00275 0.00000 -0.05319 -0.04959 1.58956 A21 1.86396 0.00388 0.00000 0.04301 0.03629 1.90025 A22 2.01484 0.00000 0.00000 -0.00020 -0.00165 2.01319 A23 2.07756 0.00001 0.00000 0.01081 0.01202 2.08958 A24 2.10033 -0.00006 0.00000 0.00267 0.00303 2.10335 A25 1.94929 -0.00619 0.00000 -0.05711 -0.06023 1.88906 A26 1.57742 0.00283 0.00000 0.01559 0.01749 1.59491 A27 1.60978 0.00372 0.00000 0.03615 0.03625 1.64603 A28 2.06972 0.00098 0.00000 0.00727 0.00815 2.07787 A29 2.10217 -0.00076 0.00000 -0.01246 -0.01236 2.08981 A30 2.00105 -0.00016 0.00000 0.01094 0.01026 2.01131 D1 2.99571 0.00146 0.00000 0.02086 0.01919 3.01490 D2 1.03938 0.00076 0.00000 0.02221 0.02271 1.06209 D3 -0.61445 -0.00026 0.00000 0.06294 0.06218 -0.55227 D4 0.22525 -0.00257 0.00000 -0.08573 -0.08363 0.14162 D5 -1.73108 -0.00327 0.00000 -0.08438 -0.08010 -1.81118 D6 2.89827 -0.00430 0.00000 -0.04365 -0.04064 2.85764 D7 0.01751 0.00127 0.00000 0.02837 0.02520 0.04272 D8 -2.76811 -0.00318 0.00000 -0.08816 -0.08386 -2.85197 D9 2.81615 0.00165 0.00000 0.09068 0.09153 2.90768 D10 0.03053 -0.00279 0.00000 -0.02586 -0.01752 0.01300 D11 -0.94630 0.00097 0.00000 -0.14697 -0.14584 -1.09214 D12 -3.06111 0.00010 0.00000 -0.14812 -0.14796 3.07411 D13 1.22037 0.00003 0.00000 -0.16071 -0.16107 1.05930 D14 -3.11544 0.00038 0.00000 -0.15124 -0.14987 3.01787 D15 1.05293 -0.00048 0.00000 -0.15239 -0.15200 0.90093 D16 -0.94877 -0.00055 0.00000 -0.16498 -0.16510 -1.11387 D17 1.17359 -0.00020 0.00000 -0.16104 -0.15979 1.01380 D18 -0.94122 -0.00107 0.00000 -0.16220 -0.16191 -1.10314 D19 -2.94292 -0.00113 0.00000 -0.17478 -0.17502 -3.11794 D20 -3.01090 0.00066 0.00000 0.00471 0.00268 -3.00821 D21 -0.20895 0.00195 0.00000 0.06556 0.06874 -0.14020 D22 -1.02436 0.00001 0.00000 -0.00836 -0.00838 -1.03274 D23 1.77759 0.00130 0.00000 0.05249 0.05768 1.83527 D24 0.56369 0.00117 0.00000 -0.02638 -0.02846 0.53523 D25 -2.91755 0.00245 0.00000 0.03447 0.03760 -2.87995 D26 2.95453 0.00020 0.00000 -0.11040 -0.11186 2.84267 D27 -1.31043 -0.00008 0.00000 -0.11602 -0.11668 -1.42711 D28 0.84218 -0.00018 0.00000 -0.12268 -0.12436 0.71782 D29 -1.15110 0.00055 0.00000 -0.10324 -0.10355 -1.25466 D30 0.86712 0.00027 0.00000 -0.10886 -0.10837 0.75875 D31 3.01973 0.00017 0.00000 -0.11552 -0.11605 2.90368 D32 0.84800 0.00023 0.00000 -0.12424 -0.12455 0.72345 D33 2.86622 -0.00005 0.00000 -0.12986 -0.12937 2.73686 D34 -1.26435 -0.00015 0.00000 -0.13652 -0.13705 -1.40140 D35 0.05668 -0.00003 0.00000 0.15513 0.15362 0.21030 D36 1.85423 0.00001 0.00000 0.14144 0.14056 1.99479 D37 -1.80039 0.00010 0.00000 0.15711 0.15678 -1.64361 D38 -1.71590 -0.00097 0.00000 0.15144 0.15121 -1.56469 D39 0.08165 -0.00093 0.00000 0.13775 0.13815 0.21980 D40 2.71022 -0.00084 0.00000 0.15343 0.15437 2.86458 D41 1.88982 -0.00084 0.00000 0.11943 0.11774 2.00755 D42 -2.59582 -0.00079 0.00000 0.10574 0.10468 -2.49115 D43 0.03274 -0.00071 0.00000 0.12141 0.12090 0.15364 Item Value Threshold Converged? Maximum Force 0.011927 0.000450 NO RMS Force 0.002685 0.000300 NO Maximum Displacement 0.291661 0.001800 NO RMS Displacement 0.090220 0.001200 NO Predicted change in Energy=-4.663983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489071 1.147841 -0.415742 2 6 0 -1.133147 0.927227 -0.396357 3 6 0 -2.170537 3.546810 -0.362008 4 6 0 -2.994338 2.465532 -0.373255 5 1 0 -3.131610 0.308716 -0.209307 6 1 0 -4.035126 2.507835 -0.110555 7 1 0 -2.571903 4.531220 -0.206309 8 1 0 -0.746101 -0.071152 -0.311269 9 6 0 -0.976277 3.173765 1.483152 10 1 0 -0.237452 3.879021 1.155595 11 1 0 -1.755690 3.577620 2.093505 12 6 0 -0.661786 1.837403 1.546639 13 1 0 0.366351 1.539414 1.466074 14 1 0 -1.287998 1.170521 2.101892 15 1 0 -0.458912 1.632216 -0.837599 16 1 0 -1.214634 3.536002 -0.844013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373891 0.000000 3 C 2.420620 2.817724 0.000000 4 C 1.411881 2.414735 1.359388 0.000000 5 H 1.076849 2.100333 3.381158 2.167390 0.000000 6 H 2.081588 3.316849 2.149277 1.074263 2.379542 7 H 3.390867 3.885216 1.074430 2.115039 4.259439 8 H 2.129508 1.074153 3.888603 3.390158 2.417716 9 C 3.162075 2.933274 2.229357 2.832033 3.964642 10 H 3.872756 3.453102 2.479980 3.454817 4.794392 11 H 3.569032 3.689384 2.490499 2.975885 4.228692 12 C 2.768648 2.196779 2.973438 3.085666 3.394152 13 H 3.442092 2.468181 3.715821 3.941454 4.069061 14 H 2.789547 2.514840 3.535029 3.273378 3.079490 15 H 2.129349 1.070653 2.611803 2.708950 3.047904 16 H 2.740605 2.648158 1.070605 2.129522 3.806970 6 7 8 9 10 6 H 0.000000 7 H 2.498855 0.000000 8 H 4.184393 4.952413 0.000000 9 C 3.512823 2.691279 3.715160 0.000000 10 H 4.231504 2.780253 4.244324 1.072634 0.000000 11 H 3.346363 2.620057 4.485057 1.069165 1.809852 12 C 3.817748 3.738719 2.664867 1.374336 2.121598 13 H 4.774579 4.514544 2.643940 2.115195 2.436132 14 H 3.772274 4.274401 2.767445 2.119669 3.055340 15 H 3.752947 3.642455 1.805813 2.833713 3.011645 16 H 3.090350 1.799807 3.676261 2.367220 2.251884 11 12 13 14 15 11 H 0.000000 12 C 2.126979 0.000000 13 H 3.008490 1.073478 0.000000 14 H 2.452128 1.070131 1.810309 0.000000 15 H 3.749346 2.401636 2.448792 3.088876 0.000000 16 H 2.987220 2.984309 3.438369 3.778788 2.048306 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 1.300226 -0.691736 -0.272388 2 6 0 0.441969 -1.375221 0.554547 3 6 0 0.421937 1.440922 0.462309 4 6 0 1.261514 0.718599 -0.325914 5 1 0 1.803580 -1.254645 -1.040092 6 1 0 1.759632 1.119826 -1.189012 7 1 0 0.322305 2.500937 0.317940 8 1 0 0.386542 -2.447176 0.514006 9 6 0 -1.564543 0.642018 -0.158725 10 1 0 -2.012267 1.047734 0.727548 11 1 0 -1.578082 1.284151 -1.013473 12 6 0 -1.468004 -0.720444 -0.310962 13 1 0 -2.017959 -1.359504 0.353498 14 1 0 -1.264399 -1.133519 -1.276930 15 1 0 0.116746 -0.945207 1.479541 16 1 0 0.125309 1.102570 1.433764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4220268 3.6513979 2.3834321 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 227.8189298330 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= 5.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.003953 -0.000687 -0.025861 Ang= 3.00 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=4724223. 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) = -231.599517660 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 0.012563559 0.007284107 0.000813094 2 6 -0.005483049 -0.000320101 -0.001096283 3 6 -0.002565470 0.006907766 0.002094720 4 6 -0.003906746 -0.029981847 -0.000733428 5 1 -0.002892793 0.004865752 -0.001715955 6 1 -0.000375826 0.012817983 -0.001891233 7 1 -0.000334347 -0.000294073 0.000884597 8 1 -0.000317634 -0.000167414 0.000695421 9 6 0.001019539 -0.001572723 0.001384714 10 1 0.002690132 0.000600855 0.004325443 11 1 -0.003500016 0.000304345 -0.002514090 12 6 0.004197302 0.005157712 0.002946966 13 1 -0.000454938 -0.002705878 -0.004887594 14 1 0.000614734 -0.000093089 0.001910088 15 1 0.000751387 -0.000823924 0.000027349 16 1 -0.002005834 -0.001979471 -0.002243810 ------------------------------------------------------------------- Cartesian Forces: Max 0.029981847 RMS 0.005726232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013391887 RMS 0.002656010 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09069 -0.00561 0.00739 0.01222 0.01433 Eigenvalues --- 0.01547 0.02224 0.02644 0.03297 0.03443 Eigenvalues --- 0.04157 0.04440 0.04507 0.04956 0.05264 Eigenvalues --- 0.05513 0.05838 0.05944 0.06471 0.06603 Eigenvalues --- 0.07497 0.08250 0.10337 0.11649 0.11952 Eigenvalues --- 0.14612 0.18981 0.21012 0.28752 0.29044 Eigenvalues --- 0.29400 0.29704 0.29794 0.30326 0.30712 Eigenvalues --- 0.35860 0.36783 0.39860 0.39889 0.40968 Eigenvalues --- 0.41189 0.87790 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 -0.58272 -0.57530 -0.21051 -0.19612 0.19298 D6 D25 D42 R7 D40 1 -0.15134 0.13751 0.13552 0.11781 -0.11374 RFO step: Lambda0=2.437251545D-08 Lambda=-9.87316165D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.05431295 RMS(Int)= 0.00272992 Iteration 2 RMS(Cart)= 0.00279760 RMS(Int)= 0.00111240 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00111240 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59628 -0.00346 0.00000 -0.00735 -0.00643 2.58985 R2 2.66807 -0.00913 0.00000 -0.09643 -0.09595 2.57211 R3 2.03495 -0.00239 0.00000 -0.00461 -0.00461 2.03034 R4 2.02985 0.00010 0.00000 -0.00109 -0.00109 2.02876 R5 4.15131 0.00176 0.00000 0.12249 0.12141 4.27272 R6 2.02324 -0.00008 0.00000 -0.00135 -0.00135 2.02189 R7 2.56887 0.00288 0.00000 0.03263 0.03218 2.60105 R8 2.03038 -0.00002 0.00000 -0.00029 -0.00029 2.03009 R9 4.21287 0.00336 0.00000 0.02624 0.02684 4.23972 R10 2.02315 -0.00076 0.00000 -0.00165 -0.00165 2.02150 R11 2.03006 0.00041 0.00000 0.00287 0.00287 2.03293 R12 2.02698 0.00093 0.00000 0.00306 0.00306 2.03004 R13 2.02043 0.00123 0.00000 0.00388 0.00388 2.02431 R14 2.59712 -0.00042 0.00000 0.00007 -0.00007 2.59705 R15 2.02858 0.00068 0.00000 -0.00148 -0.00148 2.02710 R16 2.02225 0.00069 0.00000 0.00193 0.00193 2.02418 A1 2.09743 0.00392 0.00000 0.02699 0.02762 2.12505 A2 2.04997 0.00332 0.00000 0.01448 0.01412 2.06410 A3 2.10360 -0.00706 0.00000 -0.03080 -0.03201 2.07159 A4 2.10132 -0.00005 0.00000 0.01099 0.01056 2.11188 A5 1.72917 0.00113 0.00000 -0.02069 -0.02056 1.70861 A6 2.10593 0.00012 0.00000 -0.00869 -0.00846 2.09748 A7 1.81081 -0.00059 0.00000 0.00408 0.00510 1.81591 A8 2.00176 -0.00011 0.00000 0.00373 0.00378 2.00555 A9 1.52736 -0.00052 0.00000 0.00137 0.00020 1.52756 A10 2.09854 0.00007 0.00000 -0.01385 -0.01360 2.08494 A11 1.77051 0.00238 0.00000 0.04595 0.04494 1.81545 A12 2.12860 -0.00189 0.00000 -0.01271 -0.01368 2.11493 A13 1.80646 -0.00033 0.00000 -0.00400 -0.00408 1.80238 A14 1.99109 0.00109 0.00000 0.00949 0.00910 2.00020 A15 1.46323 -0.00043 0.00000 0.00064 0.00210 1.46533 A16 2.12437 -0.00244 0.00000 0.00382 0.00292 2.12729 A17 1.97233 0.01339 0.00000 0.16376 0.16460 2.13693 A18 2.15769 -0.01102 0.00000 -0.15519 -0.15625 2.00145 A19 1.57701 0.00276 0.00000 0.05752 0.05737 1.63438 A20 1.58956 -0.00054 0.00000 -0.02374 -0.02308 1.56648 A21 1.90025 -0.00220 0.00000 -0.02814 -0.02906 1.87119 A22 2.01319 -0.00013 0.00000 -0.00312 -0.00286 2.01033 A23 2.08958 -0.00062 0.00000 0.00122 0.00208 2.09166 A24 2.10335 0.00079 0.00000 0.00040 -0.00069 2.10266 A25 1.88906 0.00035 0.00000 -0.00228 -0.00460 1.88446 A26 1.59491 -0.00210 0.00000 -0.02655 -0.02490 1.57001 A27 1.64603 -0.00002 0.00000 0.00484 0.00522 1.65126 A28 2.07787 0.00247 0.00000 0.01795 0.01761 2.09548 A29 2.08981 -0.00125 0.00000 -0.01085 -0.01032 2.07948 A30 2.01131 -0.00043 0.00000 0.00446 0.00422 2.01554 D1 3.01490 -0.00042 0.00000 -0.01296 -0.01318 3.00172 D2 1.06209 -0.00047 0.00000 -0.00806 -0.00927 1.05282 D3 -0.55227 -0.00056 0.00000 0.00436 0.00413 -0.54814 D4 0.14162 -0.00002 0.00000 -0.05159 -0.05240 0.08922 D5 -1.81118 -0.00007 0.00000 -0.04668 -0.04850 -1.85968 D6 2.85764 -0.00016 0.00000 -0.03426 -0.03509 2.82254 D7 0.04272 -0.00081 0.00000 -0.01689 -0.01523 0.02749 D8 -2.85197 0.00090 0.00000 -0.04761 -0.05139 -2.90335 D9 2.90768 0.00045 0.00000 0.03028 0.03136 2.93904 D10 0.01300 0.00216 0.00000 -0.00043 -0.00481 0.00820 D11 -1.09214 0.00160 0.00000 -0.06024 -0.06058 -1.15272 D12 3.07411 -0.00030 0.00000 -0.06843 -0.06878 3.00533 D13 1.05930 0.00033 0.00000 -0.07069 -0.07099 0.98831 D14 3.01787 0.00140 0.00000 -0.06529 -0.06557 2.95230 D15 0.90093 -0.00050 0.00000 -0.07348 -0.07377 0.82717 D16 -1.11387 0.00013 0.00000 -0.07574 -0.07598 -1.18985 D17 1.01380 0.00168 0.00000 -0.06974 -0.06987 0.94393 D18 -1.10314 -0.00022 0.00000 -0.07793 -0.07807 -1.18120 D19 -3.11794 0.00041 0.00000 -0.08019 -0.08028 3.08496 D20 -3.00821 -0.00045 0.00000 -0.00153 0.00069 -3.00752 D21 -0.14020 0.00130 0.00000 0.08114 0.07874 -0.06147 D22 -1.03274 0.00089 0.00000 0.02009 0.02143 -1.01131 D23 1.83527 0.00263 0.00000 0.10276 0.09948 1.93475 D24 0.53523 0.00148 0.00000 0.04695 0.04849 0.58372 D25 -2.87995 0.00323 0.00000 0.12962 0.12654 -2.75341 D26 2.84267 -0.00102 0.00000 -0.08823 -0.08858 2.75409 D27 -1.42711 -0.00109 0.00000 -0.09035 -0.09101 -1.51812 D28 0.71782 -0.00100 0.00000 -0.10673 -0.10703 0.61079 D29 -1.25466 -0.00004 0.00000 -0.08519 -0.08533 -1.33999 D30 0.75875 -0.00011 0.00000 -0.08731 -0.08776 0.67099 D31 2.90368 -0.00002 0.00000 -0.10369 -0.10378 2.79990 D32 0.72345 0.00099 0.00000 -0.07524 -0.07547 0.64797 D33 2.73686 0.00092 0.00000 -0.07736 -0.07790 2.65895 D34 -1.40140 0.00102 0.00000 -0.09374 -0.09392 -1.49532 D35 0.21030 -0.00020 0.00000 0.08993 0.08885 0.29915 D36 1.99479 -0.00144 0.00000 0.06397 0.06306 2.05785 D37 -1.64361 0.00022 0.00000 0.09094 0.09064 -1.55297 D38 -1.56469 -0.00191 0.00000 0.03628 0.03581 -1.52888 D39 0.21980 -0.00314 0.00000 0.01032 0.01002 0.22982 D40 2.86458 -0.00148 0.00000 0.03729 0.03761 2.90219 D41 2.00755 -0.00200 0.00000 0.04100 0.04037 2.04792 D42 -2.49115 -0.00324 0.00000 0.01504 0.01458 -2.47657 D43 0.15364 -0.00158 0.00000 0.04201 0.04216 0.19581 Item Value Threshold Converged? Maximum Force 0.013392 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.156241 0.001800 NO RMS Displacement 0.054465 0.001200 NO Predicted change in Energy=-5.578633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476330 1.136156 -0.430199 2 6 0 -1.123255 0.918454 -0.424263 3 6 0 -2.201642 3.511106 -0.327996 4 6 0 -3.000316 2.390820 -0.368070 5 1 0 -3.127418 0.296688 -0.269790 6 1 0 -4.039497 2.572355 -0.157230 7 1 0 -2.648452 4.472560 -0.154668 8 1 0 -0.723317 -0.074699 -0.345140 9 6 0 -0.923079 3.202247 1.489544 10 1 0 -0.154772 3.870291 1.146852 11 1 0 -1.682823 3.653616 2.094990 12 6 0 -0.666725 1.855258 1.582282 13 1 0 0.341634 1.494641 1.520275 14 1 0 -1.346826 1.230961 2.125496 15 1 0 -0.460883 1.637711 -0.858657 16 1 0 -1.264533 3.541825 -0.842980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370489 0.000000 3 C 2.392967 2.809632 0.000000 4 C 1.361104 2.386290 1.376419 0.000000 5 H 1.074408 2.104073 3.345584 2.100286 0.000000 6 H 2.140251 3.363207 2.070779 1.075781 2.454225 7 H 3.352184 3.876928 1.074278 2.122025 4.204827 8 H 2.132242 1.073575 3.878626 3.356194 2.433784 9 C 3.219742 2.986376 2.243562 2.902423 4.049276 10 H 3.918190 3.481336 2.548306 3.546962 4.859438 11 H 3.652922 3.760433 2.482003 3.065470 4.352930 12 C 2.800331 2.261027 2.957526 3.088097 3.451712 13 H 3.445835 2.501823 3.735035 3.941778 4.083350 14 H 2.795772 2.578549 3.456789 3.208921 3.127421 15 H 2.120651 1.069937 2.611792 2.693803 3.042288 16 H 2.725084 2.660331 1.069732 2.136188 3.785473 6 7 8 9 10 6 H 0.000000 7 H 2.354950 0.000000 8 H 4.247264 4.941658 0.000000 9 C 3.580600 2.700748 3.760897 0.000000 10 H 4.298413 2.876651 4.255847 1.074251 0.000000 11 H 3.434463 2.581486 4.557983 1.071218 1.811312 12 C 3.862087 3.714095 2.728166 1.374299 2.124160 13 H 4.813502 4.540269 2.660211 2.125173 2.455520 14 H 3.776328 4.171491 2.863137 2.114229 3.056927 15 H 3.764577 3.649305 1.806909 2.859274 3.016651 16 H 3.018369 1.804237 3.690529 2.381716 2.301931 11 12 13 14 15 11 H 0.000000 12 C 2.128242 0.000000 13 H 3.014945 1.072697 0.000000 14 H 2.446034 1.071151 1.812931 0.000000 15 H 3.779026 2.459244 2.514720 3.139349 0.000000 16 H 2.969702 3.013930 3.515068 3.762807 2.066821 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 1.360019 -0.582892 -0.266965 2 6 0 0.570983 -1.346412 0.553217 3 6 0 0.314068 1.449240 0.442060 4 6 0 1.226223 0.769997 -0.333266 5 1 0 1.944416 -1.080908 -1.018506 6 1 0 1.677530 1.356902 -1.113759 7 1 0 0.152800 2.497609 0.271801 8 1 0 0.597042 -2.418551 0.504189 9 6 0 -1.657292 0.529230 -0.106476 10 1 0 -2.131443 0.833397 0.808225 11 1 0 -1.748726 1.221015 -0.919238 12 6 0 -1.430345 -0.804411 -0.348539 13 1 0 -1.905273 -1.549395 0.259837 14 1 0 -1.166394 -1.117429 -1.338344 15 1 0 0.210561 -0.946206 1.477715 16 1 0 0.067548 1.115059 1.427898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4910723 3.5433427 2.3492747 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 227.3766208832 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= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999259 -0.006948 -0.001774 -0.037822 Ang= -4.41 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=4724123. 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) = -231.598528550 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0016 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 0.010348264 -0.033050000 0.001061159 2 6 -0.001415456 0.001371167 0.002228740 3 6 -0.002057977 -0.002283042 -0.002587259 4 6 -0.007860690 0.048095646 0.001110926 5 1 -0.000463128 -0.000536237 0.000040587 6 1 -0.000890454 -0.009797740 0.000319630 7 1 0.000321214 0.000013891 -0.000241456 8 1 -0.001465980 -0.000573525 -0.000211488 9 6 -0.002052278 -0.004467866 -0.000778156 10 1 0.001141889 -0.000208128 0.002621674 11 1 -0.002762933 -0.000637882 -0.003148905 12 6 0.002821095 0.004924864 0.001333835 13 1 -0.000259677 -0.001956171 -0.005115567 14 1 0.001299581 -0.000810778 0.000884412 15 1 0.002250015 0.000011929 0.002075857 16 1 0.001046516 -0.000096128 0.000406010 ------------------------------------------------------------------- Cartesian Forces: Max 0.048095646 RMS 0.008933298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033074315 RMS 0.004084624 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09086 -0.01073 0.00796 0.01369 0.01466 Eigenvalues --- 0.01675 0.02153 0.02656 0.03349 0.03492 Eigenvalues --- 0.04184 0.04472 0.04508 0.05111 0.05266 Eigenvalues --- 0.05638 0.05922 0.06086 0.06532 0.06731 Eigenvalues --- 0.08017 0.09763 0.10306 0.11937 0.13956 Eigenvalues --- 0.14633 0.19285 0.20962 0.28771 0.29396 Eigenvalues --- 0.29509 0.29704 0.29831 0.30328 0.32535 Eigenvalues --- 0.35965 0.37291 0.39863 0.39890 0.40971 Eigenvalues --- 0.41191 0.87713 Eigenvectors required to have negative eigenvalues: R5 R9 D3 R2 D24 1 -0.60083 -0.57688 -0.19697 -0.19685 0.17813 D6 D42 D40 R7 D25 1 -0.14071 0.12912 -0.12359 0.11404 0.11275 RFO step: Lambda0=4.567020453D-04 Lambda=-1.12371224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.08172550 RMS(Int)= 0.00317760 Iteration 2 RMS(Cart)= 0.00374743 RMS(Int)= 0.00098673 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00098673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58985 -0.00162 0.00000 -0.00465 -0.00506 2.58479 R2 2.57211 0.03307 0.00000 0.10972 0.10996 2.68207 R3 2.03034 0.00071 0.00000 -0.00411 -0.00411 2.02623 R4 2.02876 -0.00003 0.00000 0.00085 0.00085 2.02961 R5 4.27272 -0.00360 0.00000 -0.18942 -0.18905 4.08367 R6 2.02189 0.00056 0.00000 0.00224 0.00224 2.02412 R7 2.60105 -0.00468 0.00000 -0.01249 -0.01179 2.58927 R8 2.03009 -0.00016 0.00000 0.00103 0.00103 2.03112 R9 4.23972 0.00093 0.00000 0.03671 0.03637 4.27608 R10 2.02150 0.00072 0.00000 0.00364 0.00364 2.02514 R11 2.03293 -0.00073 0.00000 -0.00504 -0.00504 2.02790 R12 2.03004 -0.00015 0.00000 0.00208 0.00208 2.03213 R13 2.02431 -0.00009 0.00000 -0.00059 -0.00059 2.02372 R14 2.59705 -0.00081 0.00000 -0.00741 -0.00794 2.58911 R15 2.02710 0.00071 0.00000 -0.00135 -0.00135 2.02575 R16 2.02418 0.00010 0.00000 -0.00048 -0.00048 2.02370 A1 2.12505 -0.00175 0.00000 -0.01241 -0.01322 2.11183 A2 2.06410 0.00080 0.00000 0.00406 0.00430 2.06840 A3 2.07159 0.00085 0.00000 0.01217 0.01248 2.08407 A4 2.11188 -0.00069 0.00000 -0.00155 -0.00139 2.11049 A5 1.70861 -0.00056 0.00000 0.02467 0.02354 1.73215 A6 2.09748 0.00111 0.00000 0.00167 0.00163 2.09910 A7 1.81591 0.00143 0.00000 0.01046 0.01100 1.82691 A8 2.00555 -0.00001 0.00000 0.00095 0.00094 2.00649 A9 1.52756 -0.00183 0.00000 -0.04078 -0.04060 1.48696 A10 2.08494 0.00007 0.00000 -0.01075 -0.01109 2.07385 A11 1.81545 -0.00362 0.00000 -0.00785 -0.00918 1.80627 A12 2.11493 0.00083 0.00000 0.00713 0.00775 2.12267 A13 1.80238 0.00254 0.00000 0.00951 0.01084 1.81322 A14 2.00020 -0.00020 0.00000 0.00032 0.00023 2.00043 A15 1.46533 -0.00028 0.00000 0.00899 0.00863 1.47396 A16 2.12729 -0.00012 0.00000 0.00015 0.00024 2.12753 A17 2.13693 -0.01002 0.00000 -0.09268 -0.09386 2.04307 A18 2.00145 0.00998 0.00000 0.10220 0.10183 2.10328 A19 1.63438 -0.00103 0.00000 0.05569 0.05739 1.69177 A20 1.56648 -0.00384 0.00000 -0.07572 -0.07442 1.49206 A21 1.87119 0.00539 0.00000 0.01539 0.01167 1.88286 A22 2.01033 0.00054 0.00000 -0.00266 -0.00155 2.00878 A23 2.09166 -0.00170 0.00000 -0.00521 -0.00642 2.08524 A24 2.10266 0.00085 0.00000 0.00901 0.00940 2.11206 A25 1.88446 0.00156 0.00000 -0.01171 -0.01477 1.86969 A26 1.57001 -0.00284 0.00000 -0.06343 -0.06233 1.50768 A27 1.65126 -0.00064 0.00000 0.03665 0.03840 1.68965 A28 2.09548 0.00163 0.00000 0.01629 0.01544 2.11092 A29 2.07948 -0.00042 0.00000 -0.00012 -0.00016 2.07932 A30 2.01554 -0.00042 0.00000 0.00100 0.00132 2.01686 D1 3.00172 -0.00024 0.00000 0.02408 0.02357 3.02529 D2 1.05282 -0.00134 0.00000 -0.00550 -0.00622 1.04660 D3 -0.54814 0.00096 0.00000 0.02738 0.02718 -0.52096 D4 0.08922 0.00013 0.00000 0.00324 0.00331 0.09253 D5 -1.85968 -0.00096 0.00000 -0.02633 -0.02648 -1.88616 D6 2.82254 0.00133 0.00000 0.00655 0.00692 2.82946 D7 0.02749 0.00072 0.00000 0.04125 0.03978 0.06727 D8 -2.90335 0.00051 0.00000 -0.02818 -0.02544 -2.92880 D9 2.93904 0.00033 0.00000 0.06113 0.05915 2.99819 D10 0.00820 0.00013 0.00000 -0.00830 -0.00608 0.00212 D11 -1.15272 0.00063 0.00000 -0.10511 -0.10404 -1.25675 D12 3.00533 -0.00035 0.00000 -0.09604 -0.09619 2.90914 D13 0.98831 0.00036 0.00000 -0.09278 -0.09203 0.89628 D14 2.95230 0.00111 0.00000 -0.11691 -0.11640 2.83591 D15 0.82717 0.00014 0.00000 -0.10784 -0.10856 0.71861 D16 -1.18985 0.00084 0.00000 -0.10458 -0.10440 -1.29425 D17 0.94393 0.00149 0.00000 -0.10819 -0.10764 0.83629 D18 -1.18120 0.00051 0.00000 -0.09911 -0.09980 -1.28101 D19 3.08496 0.00122 0.00000 -0.09585 -0.09564 2.98932 D20 -3.00752 0.00214 0.00000 0.06605 0.06587 -2.94165 D21 -0.06147 0.00016 0.00000 0.10937 0.11095 0.04949 D22 -1.01131 0.00273 0.00000 0.06663 0.06708 -0.94422 D23 1.93475 0.00075 0.00000 0.10995 0.11216 2.04691 D24 0.58372 0.00041 0.00000 0.07449 0.07381 0.65753 D25 -2.75341 -0.00158 0.00000 0.11780 0.11889 -2.63452 D26 2.75409 0.00058 0.00000 -0.10881 -0.10743 2.64665 D27 -1.51812 0.00084 0.00000 -0.11524 -0.11531 -1.63343 D28 0.61079 0.00136 0.00000 -0.13021 -0.12938 0.48141 D29 -1.33999 0.00017 0.00000 -0.12013 -0.11918 -1.45917 D30 0.67099 0.00043 0.00000 -0.12656 -0.12705 0.54394 D31 2.79990 0.00095 0.00000 -0.14153 -0.14113 2.65878 D32 0.64797 -0.00012 0.00000 -0.11801 -0.11709 0.53088 D33 2.65895 0.00014 0.00000 -0.12444 -0.12496 2.53399 D34 -1.49532 0.00066 0.00000 -0.13942 -0.13903 -1.63436 D35 0.29915 0.00025 0.00000 0.13072 0.13146 0.43061 D36 2.05785 -0.00153 0.00000 0.05184 0.05157 2.10941 D37 -1.55297 0.00021 0.00000 0.09290 0.09358 -1.45938 D38 -1.52888 -0.00130 0.00000 0.05343 0.05451 -1.47437 D39 0.22982 -0.00308 0.00000 -0.02545 -0.02538 0.20443 D40 2.90219 -0.00135 0.00000 0.01561 0.01663 2.91882 D41 2.04792 -0.00062 0.00000 0.05111 0.05115 2.09907 D42 -2.47657 -0.00240 0.00000 -0.02777 -0.02875 -2.50531 D43 0.19581 -0.00066 0.00000 0.01329 0.01327 0.20908 Item Value Threshold Converged? Maximum Force 0.033074 0.000450 NO RMS Force 0.004085 0.000300 NO Maximum Displacement 0.227950 0.001800 NO RMS Displacement 0.081504 0.001200 NO Predicted change in Energy=-6.223545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449410 1.122703 -0.415602 2 6 0 -1.094192 0.945580 -0.361625 3 6 0 -2.246162 3.550705 -0.313146 4 6 0 -3.020052 2.420675 -0.352184 5 1 0 -3.082413 0.263591 -0.311084 6 1 0 -4.080238 2.480813 -0.197365 7 1 0 -2.712627 4.490380 -0.079335 8 1 0 -0.668120 -0.038553 -0.302727 9 6 0 -0.860723 3.181536 1.437444 10 1 0 -0.038512 3.775122 1.079657 11 1 0 -1.587519 3.714239 2.016098 12 6 0 -0.705642 1.826991 1.572799 13 1 0 0.263833 1.374015 1.508934 14 1 0 -1.441075 1.269706 2.116297 15 1 0 -0.435449 1.701581 -0.738213 16 1 0 -1.339929 3.630904 -0.879506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367809 0.000000 3 C 2.438647 2.848870 0.000000 4 C 1.419291 2.425888 1.370181 0.000000 5 H 1.072236 2.102542 3.391819 2.158377 0.000000 6 H 2.133469 3.361605 2.126478 1.073116 2.434062 7 H 3.394644 3.906997 1.074824 2.110127 4.249258 8 H 2.129379 1.074023 3.920855 3.403210 2.433140 9 C 3.193196 2.879350 2.262806 2.905921 4.062961 10 H 3.883755 3.346350 2.619920 3.574112 4.850808 11 H 3.656786 3.682718 2.426094 3.055196 4.422381 12 C 2.736876 2.160984 2.983484 3.068308 3.412077 13 H 3.335968 2.350910 3.789198 3.917034 3.967727 14 H 2.729261 2.522991 3.428311 3.148222 3.098134 15 H 2.120193 1.071120 2.622713 2.710404 3.042477 16 H 2.781587 2.745825 1.071660 2.136711 3.833816 6 7 8 9 10 6 H 0.000000 7 H 2.433650 0.000000 8 H 4.242742 4.974048 0.000000 9 C 3.678164 2.728230 3.665278 0.000000 10 H 4.431881 3.000958 4.105059 1.075354 0.000000 11 H 3.554491 2.501820 4.506184 1.070909 1.811091 12 C 3.866376 3.721717 2.645611 1.370096 2.117420 13 H 4.796604 4.592781 2.479112 2.129992 2.457845 14 H 3.712815 4.100048 2.856690 2.110152 3.052690 15 H 3.766192 3.660200 1.808826 2.665447 2.785998 16 H 3.049150 1.806453 3.774774 2.408284 2.356439 11 12 13 14 15 11 H 0.000000 12 C 2.129772 0.000000 13 H 3.026775 1.071983 0.000000 14 H 2.450965 1.070896 1.812865 0.000000 15 H 3.600595 2.330130 2.376123 3.057127 0.000000 16 H 2.907365 3.109699 3.656534 3.815800 2.135494 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 1.253830 -0.790465 -0.217154 2 6 0 0.304771 -1.387277 0.566431 3 6 0 0.515098 1.449151 0.403650 4 6 0 1.329647 0.622693 -0.324961 5 1 0 1.813333 -1.401214 -0.898058 6 1 0 1.955359 1.020223 -1.100870 7 1 0 0.479878 2.493907 0.153667 8 1 0 0.179296 -2.453945 0.565449 9 6 0 -1.565092 0.703628 -0.083479 10 1 0 -2.027853 0.996197 0.842070 11 1 0 -1.563460 1.453986 -0.847550 12 6 0 -1.471996 -0.626188 -0.399847 13 1 0 -2.010599 -1.364995 0.159811 14 1 0 -1.204045 -0.907199 -1.397871 15 1 0 -0.065762 -0.889326 1.439385 16 1 0 0.246301 1.223116 1.416127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4290444 3.6379386 2.3614360 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 227.5112933973 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= 5.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997634 0.007289 0.010942 0.067483 Ang= 7.88 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=4724096. 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) = -231.597648385 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0019 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 -0.004578431 0.016455106 -0.003186321 2 6 -0.000481560 0.003610302 -0.002121736 3 6 -0.004984958 -0.001761985 -0.001513190 4 6 0.008611335 -0.018281516 -0.007516564 5 1 -0.002953419 0.000783722 0.001424108 6 1 0.000193626 0.002525231 0.005433710 7 1 0.000770071 0.000733694 -0.001874828 8 1 -0.001198197 -0.000527114 -0.000123995 9 6 -0.001773645 0.002296018 0.003571107 10 1 -0.000523337 0.000119919 0.000570157 11 1 -0.000848536 -0.001387436 -0.000439576 12 6 0.002481818 0.001333663 0.002851129 13 1 0.001252435 0.000366537 0.000121309 14 1 0.001753331 -0.001006527 0.001855232 15 1 0.000427606 -0.002778378 -0.002198528 16 1 0.001851860 -0.002481235 0.003147985 ------------------------------------------------------------------- Cartesian Forces: Max 0.018281516 RMS 0.004450215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018640760 RMS 0.002496242 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09103 -0.00094 0.00794 0.01403 0.01629 Eigenvalues --- 0.01757 0.02330 0.02680 0.03340 0.03504 Eigenvalues --- 0.04165 0.04487 0.04559 0.05143 0.05279 Eigenvalues --- 0.05658 0.05965 0.06096 0.06572 0.06757 Eigenvalues --- 0.08071 0.09949 0.10284 0.11910 0.14351 Eigenvalues --- 0.14496 0.19202 0.21000 0.28770 0.29397 Eigenvalues --- 0.29529 0.29708 0.29821 0.30327 0.34122 Eigenvalues --- 0.35893 0.38103 0.39870 0.39891 0.40971 Eigenvalues --- 0.41197 0.87506 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 0.59905 0.57493 0.20230 0.19712 -0.18151 D6 D42 D40 R7 D25 1 0.14173 -0.13026 0.12305 -0.11544 -0.11032 RFO step: Lambda0=8.512796551D-06 Lambda=-5.57644727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10915394 RMS(Int)= 0.01034643 Iteration 2 RMS(Cart)= 0.01255107 RMS(Int)= 0.00239000 Iteration 3 RMS(Cart)= 0.00009619 RMS(Int)= 0.00238886 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00238886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58479 0.00151 0.00000 -0.00042 0.00097 2.58575 R2 2.68207 -0.01864 0.00000 -0.03128 -0.02973 2.65234 R3 2.02623 0.00125 0.00000 0.00138 0.00138 2.02761 R4 2.02961 0.00000 0.00000 0.00013 0.00013 2.02973 R5 4.08367 0.00607 0.00000 0.03932 0.03905 4.12272 R6 2.02412 -0.00093 0.00000 -0.00054 -0.00054 2.02359 R7 2.58927 -0.00316 0.00000 0.00349 0.00371 2.59298 R8 2.03112 -0.00010 0.00000 -0.00070 -0.00070 2.03042 R9 4.27608 0.00134 0.00000 -0.02188 -0.02270 4.25339 R10 2.02514 -0.00028 0.00000 -0.00173 -0.00173 2.02341 R11 2.02790 0.00073 0.00000 0.00314 0.00314 2.03104 R12 2.03213 -0.00052 0.00000 -0.00130 -0.00130 2.03083 R13 2.02372 -0.00035 0.00000 0.00036 0.00036 2.02409 R14 2.58911 -0.00031 0.00000 0.01050 0.00907 2.59817 R15 2.02575 0.00097 0.00000 0.00145 0.00145 2.02720 R16 2.02370 0.00026 0.00000 0.00000 0.00000 2.02370 A1 2.11183 0.00013 0.00000 0.00519 0.00443 2.11626 A2 2.06840 0.00273 0.00000 0.00216 0.00246 2.07086 A3 2.08407 -0.00286 0.00000 -0.01143 -0.01151 2.07256 A4 2.11049 -0.00013 0.00000 -0.00840 -0.00775 2.10274 A5 1.73215 0.00113 0.00000 0.02460 0.02043 1.75258 A6 2.09910 -0.00033 0.00000 0.00725 0.00713 2.10623 A7 1.82691 -0.00131 0.00000 -0.01596 -0.01278 1.81412 A8 2.00649 -0.00041 0.00000 -0.00382 -0.00396 2.00252 A9 1.48696 0.00243 0.00000 0.00464 0.00444 1.49140 A10 2.07385 0.00008 0.00000 0.01490 0.01582 2.08967 A11 1.80627 0.00244 0.00000 -0.02257 -0.02792 1.77835 A12 2.12267 -0.00011 0.00000 -0.00800 -0.00819 2.11448 A13 1.81322 -0.00139 0.00000 -0.01188 -0.00823 1.80500 A14 2.00043 0.00034 0.00000 -0.00010 -0.00027 2.00016 A15 1.47396 -0.00198 0.00000 0.01852 0.01892 1.49288 A16 2.12753 0.00102 0.00000 -0.00849 -0.01042 2.11712 A17 2.04307 0.00253 0.00000 0.02544 0.02560 2.06867 A18 2.10328 -0.00372 0.00000 -0.02248 -0.02185 2.08143 A19 1.69177 -0.00027 0.00000 -0.07117 -0.06710 1.62467 A20 1.49206 0.00150 0.00000 0.06049 0.06586 1.55792 A21 1.88286 -0.00164 0.00000 0.02395 0.01263 1.89550 A22 2.00878 0.00017 0.00000 -0.00198 -0.00123 2.00754 A23 2.08524 0.00026 0.00000 0.00603 0.00735 2.09259 A24 2.11206 -0.00021 0.00000 -0.00981 -0.01094 2.10112 A25 1.86969 -0.00281 0.00000 0.03985 0.02921 1.89889 A26 1.50768 0.00235 0.00000 0.04463 0.04990 1.55758 A27 1.68965 0.00084 0.00000 -0.05205 -0.04823 1.64143 A28 2.11092 0.00042 0.00000 -0.01547 -0.01666 2.09426 A29 2.07932 0.00003 0.00000 0.00362 0.00525 2.08457 A30 2.01686 -0.00055 0.00000 -0.00234 -0.00237 2.01449 D1 3.02529 0.00092 0.00000 0.00189 -0.00030 3.02500 D2 1.04660 0.00179 0.00000 0.00764 0.00433 1.05093 D3 -0.52096 -0.00166 0.00000 -0.01330 -0.01419 -0.53515 D4 0.09253 0.00127 0.00000 0.02558 0.02504 0.11757 D5 -1.88616 0.00213 0.00000 0.03133 0.02966 -1.85650 D6 2.82946 -0.00132 0.00000 0.01039 0.01115 2.84061 D7 0.06727 -0.00126 0.00000 -0.02608 -0.02652 0.04075 D8 -2.92880 0.00041 0.00000 0.01864 0.02047 -2.90833 D9 2.99819 -0.00095 0.00000 -0.04836 -0.05023 2.94796 D10 0.00212 0.00072 0.00000 -0.00364 -0.00324 -0.00112 D11 -1.25675 0.00148 0.00000 0.19120 0.19200 -1.06475 D12 2.90914 0.00060 0.00000 0.18858 0.18743 3.09656 D13 0.89628 0.00092 0.00000 0.18568 0.18560 1.08189 D14 2.83591 0.00164 0.00000 0.19587 0.19669 3.03259 D15 0.71861 0.00076 0.00000 0.19326 0.19212 0.91073 D16 -1.29425 0.00108 0.00000 0.19036 0.19029 -1.10395 D17 0.83629 0.00149 0.00000 0.19911 0.20003 1.03632 D18 -1.28101 0.00061 0.00000 0.19649 0.19546 -1.08554 D19 2.98932 0.00093 0.00000 0.19359 0.19364 -3.10022 D20 -2.94165 -0.00121 0.00000 -0.04472 -0.04259 -2.98424 D21 0.04949 -0.00241 0.00000 -0.08700 -0.08602 -0.03654 D22 -0.94422 -0.00118 0.00000 -0.06803 -0.06494 -1.00916 D23 2.04691 -0.00237 0.00000 -0.11032 -0.10837 1.93854 D24 0.65753 -0.00207 0.00000 -0.06191 -0.06154 0.59599 D25 -2.63452 -0.00326 0.00000 -0.10419 -0.10497 -2.73949 D26 2.64665 -0.00011 0.00000 0.21458 0.21454 2.86119 D27 -1.63343 0.00022 0.00000 0.22067 0.21893 -1.41450 D28 0.48141 0.00033 0.00000 0.23269 0.23279 0.71420 D29 -1.45917 0.00048 0.00000 0.21536 0.21599 -1.24318 D30 0.54394 0.00081 0.00000 0.22145 0.22038 0.76431 D31 2.65878 0.00091 0.00000 0.23347 0.23424 2.89302 D32 0.53088 0.00037 0.00000 0.21942 0.21990 0.75079 D33 2.53399 0.00070 0.00000 0.22551 0.22429 2.75828 D34 -1.63436 0.00080 0.00000 0.23753 0.23815 -1.39620 D35 0.43061 -0.00230 0.00000 -0.23339 -0.23472 0.19589 D36 2.10941 -0.00105 0.00000 -0.15917 -0.16138 1.94803 D37 -1.45938 -0.00143 0.00000 -0.19748 -0.19692 -1.65630 D38 -1.47437 -0.00093 0.00000 -0.16338 -0.16260 -1.63697 D39 0.20443 0.00032 0.00000 -0.08916 -0.08926 0.11517 D40 2.91882 -0.00007 0.00000 -0.12747 -0.12480 2.79402 D41 2.09907 -0.00157 0.00000 -0.14764 -0.14975 1.94932 D42 -2.50531 -0.00033 0.00000 -0.07342 -0.07641 -2.58172 D43 0.20908 -0.00071 0.00000 -0.11173 -0.11195 0.09713 Item Value Threshold Converged? Maximum Force 0.018641 0.000450 NO RMS Force 0.002496 0.000300 NO Maximum Displacement 0.371786 0.001800 NO RMS Displacement 0.114986 0.001200 NO Predicted change in Energy=-5.538887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484989 1.141697 -0.403169 2 6 0 -1.135579 0.917701 -0.368185 3 6 0 -2.185618 3.542192 -0.359106 4 6 0 -3.007960 2.443884 -0.375002 5 1 0 -3.148212 0.315438 -0.233796 6 1 0 -4.058176 2.571227 -0.185328 7 1 0 -2.603042 4.517973 -0.191602 8 1 0 -0.751257 -0.081613 -0.282536 9 6 0 -0.957087 3.175040 1.490756 10 1 0 -0.212247 3.896968 1.209788 11 1 0 -1.760847 3.560888 2.084344 12 6 0 -0.632075 1.840160 1.543661 13 1 0 0.386083 1.530389 1.408806 14 1 0 -1.244334 1.171596 2.113725 15 1 0 -0.453089 1.625422 -0.792484 16 1 0 -1.249802 3.541026 -0.879428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368322 0.000000 3 C 2.419491 2.826767 0.000000 4 C 1.403560 2.415593 1.372144 0.000000 5 H 1.072966 2.105107 3.369604 2.137730 0.000000 6 H 2.136803 3.362909 2.116470 1.074778 2.432892 7 H 3.384957 3.891862 1.074453 2.121189 4.237958 8 H 2.125292 1.074089 3.898104 3.388124 2.430106 9 C 3.171107 2.929692 2.250795 2.867355 3.994049 10 H 3.918993 3.495507 2.545876 3.526900 4.850895 11 H 3.544656 3.659549 2.480167 2.975126 4.222736 12 C 2.776920 2.181651 2.988466 3.112969 3.437306 13 H 3.417219 2.418375 3.713018 3.941569 4.082338 14 H 2.806221 2.497232 3.552553 3.304974 3.141434 15 H 2.124658 1.070836 2.619824 2.715057 3.048258 16 H 2.740308 2.675117 1.070742 2.132906 3.798055 6 7 8 9 10 6 H 0.000000 7 H 2.430489 0.000000 8 H 4.240603 4.959190 0.000000 9 C 3.576395 2.709791 3.713855 0.000000 10 H 4.300594 2.839972 4.283301 1.074667 0.000000 11 H 3.377656 2.608684 4.459732 1.071101 1.809961 12 C 3.906664 3.750537 2.653754 1.374895 2.125603 13 H 4.834877 4.519052 2.598601 2.125017 2.449144 14 H 3.893882 4.284724 2.748768 2.117638 3.051223 15 H 3.776220 3.653794 1.806355 2.805088 3.037602 16 H 3.051107 1.805212 3.705177 2.416072 2.359670 11 12 13 14 15 11 H 0.000000 12 C 2.127762 0.000000 13 H 3.031268 1.072748 0.000000 14 H 2.444661 1.070894 1.812154 0.000000 15 H 3.705726 2.352812 2.357736 3.045994 0.000000 16 H 3.007576 3.024218 3.457571 3.817486 2.076500 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 1.257509 -0.763642 -0.264250 2 6 0 0.348819 -1.400888 0.536066 3 6 0 0.508497 1.420317 0.459107 4 6 0 1.321754 0.637306 -0.320819 5 1 0 1.774849 -1.334547 -1.011031 6 1 0 1.889143 1.093585 -1.111405 7 1 0 0.473149 2.481467 0.294305 8 1 0 0.237168 -2.468203 0.490894 9 6 0 -1.539932 0.726402 -0.164188 10 1 0 -2.014325 1.170068 0.691978 11 1 0 -1.476958 1.359340 -1.025978 12 6 0 -1.516450 -0.641304 -0.302626 13 1 0 -2.060670 -1.259306 0.384896 14 1 0 -1.344746 -1.069617 -1.269001 15 1 0 0.019548 -0.954279 1.451933 16 1 0 0.221667 1.112343 1.443673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4344581 3.6200516 2.3567701 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 227.4211988618 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= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001524 -0.006473 -0.001079 Ang= -0.77 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=4724209. 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) = -231.602078517 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0019 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 -0.002241263 0.005562280 -0.000661727 2 6 0.000128699 0.001521299 -0.001228702 3 6 -0.004308788 -0.002449980 0.000304556 4 6 0.005435158 -0.002396389 -0.003116464 5 1 -0.001540855 -0.000096585 -0.000116957 6 1 0.000848447 -0.000242528 0.001855592 7 1 0.000108410 0.000006081 -0.000515925 8 1 -0.000632970 -0.000240995 0.000461591 9 6 -0.000694467 -0.000467489 0.000950440 10 1 0.000015820 -0.000573543 0.000431141 11 1 -0.000739247 -0.000753747 -0.001202806 12 6 0.001133580 0.003583650 0.002775256 13 1 0.000448646 -0.000453236 -0.000817230 14 1 0.001176806 -0.000376946 0.000823477 15 1 -0.000080031 -0.001595196 -0.001580058 16 1 0.000942057 -0.001026676 0.001637815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005562280 RMS 0.001808129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006452064 RMS 0.001111269 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09098 0.00256 0.00769 0.01252 0.01573 Eigenvalues --- 0.01861 0.02140 0.02681 0.03329 0.03578 Eigenvalues --- 0.04172 0.04490 0.04673 0.05148 0.05282 Eigenvalues --- 0.05729 0.05992 0.06144 0.06692 0.06774 Eigenvalues --- 0.08059 0.09896 0.10272 0.11948 0.14412 Eigenvalues --- 0.14838 0.19627 0.21082 0.28773 0.29398 Eigenvalues --- 0.29544 0.29715 0.29868 0.30328 0.34507 Eigenvalues --- 0.36213 0.38819 0.39882 0.39894 0.40974 Eigenvalues --- 0.41224 0.87889 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 0.59875 0.57788 0.20220 0.20192 -0.17469 D6 D42 D40 R1 R7 1 0.14298 -0.13517 0.11761 -0.10892 -0.10747 RFO step: Lambda0=6.780845406D-06 Lambda=-1.69431742D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05447543 RMS(Int)= 0.00148474 Iteration 2 RMS(Cart)= 0.00179188 RMS(Int)= 0.00045084 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00045084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58575 0.00074 0.00000 0.00265 0.00266 2.58841 R2 2.65234 -0.00645 0.00000 -0.02079 -0.02062 2.63172 R3 2.02761 0.00101 0.00000 0.00366 0.00366 2.03127 R4 2.02973 0.00003 0.00000 0.00027 0.00027 2.03001 R5 4.12272 0.00321 0.00000 0.07124 0.07105 4.19377 R6 2.02359 -0.00048 0.00000 -0.00039 -0.00039 2.02320 R7 2.59298 -0.00444 0.00000 -0.01112 -0.01096 2.58202 R8 2.03042 -0.00012 0.00000 -0.00019 -0.00019 2.03023 R9 4.25339 -0.00012 0.00000 -0.05405 -0.05397 4.19941 R10 2.02341 0.00003 0.00000 0.00021 0.00021 2.02362 R11 2.03104 -0.00053 0.00000 -0.00379 -0.00379 2.02725 R12 2.03083 -0.00049 0.00000 -0.00245 -0.00245 2.02838 R13 2.02409 -0.00038 0.00000 -0.00162 -0.00162 2.02247 R14 2.59817 -0.00177 0.00000 -0.00098 -0.00115 2.59703 R15 2.02720 0.00066 0.00000 0.00128 0.00128 2.02848 R16 2.02370 0.00000 0.00000 -0.00107 -0.00107 2.02263 A1 2.11626 -0.00066 0.00000 0.00121 0.00115 2.11742 A2 2.07086 0.00156 0.00000 0.01669 0.01673 2.08758 A3 2.07256 -0.00089 0.00000 -0.01548 -0.01561 2.05695 A4 2.10274 0.00005 0.00000 0.00050 0.00057 2.10331 A5 1.75258 0.00052 0.00000 0.00713 0.00607 1.75866 A6 2.10623 -0.00039 0.00000 -0.00062 -0.00059 2.10564 A7 1.81412 -0.00058 0.00000 -0.01182 -0.01096 1.80316 A8 2.00252 -0.00013 0.00000 -0.00245 -0.00245 2.00007 A9 1.49140 0.00122 0.00000 0.01101 0.01094 1.50234 A10 2.08967 -0.00004 0.00000 0.00042 0.00041 2.09007 A11 1.77835 0.00124 0.00000 0.00731 0.00662 1.78497 A12 2.11448 -0.00008 0.00000 0.00067 0.00081 2.11529 A13 1.80500 -0.00045 0.00000 -0.00821 -0.00759 1.79740 A14 2.00016 0.00032 0.00000 -0.00013 -0.00016 2.00000 A15 1.49288 -0.00136 0.00000 -0.00195 -0.00204 1.49084 A16 2.11712 0.00129 0.00000 0.01192 0.01196 2.12907 A17 2.06867 -0.00064 0.00000 -0.01655 -0.01678 2.05189 A18 2.08143 -0.00076 0.00000 0.00004 -0.00014 2.08129 A19 1.62467 -0.00005 0.00000 -0.01894 -0.01817 1.60650 A20 1.55792 -0.00020 0.00000 0.01347 0.01425 1.57217 A21 1.89550 -0.00002 0.00000 0.01028 0.00844 1.90394 A22 2.00754 0.00032 0.00000 0.00368 0.00366 2.01120 A23 2.09259 -0.00018 0.00000 0.00008 0.00013 2.09273 A24 2.10112 0.00000 0.00000 -0.00575 -0.00560 2.09552 A25 1.89889 -0.00150 0.00000 0.00472 0.00257 1.90146 A26 1.55758 0.00052 0.00000 -0.00012 0.00078 1.55836 A27 1.64143 0.00065 0.00000 -0.01494 -0.01407 1.62736 A28 2.09426 0.00078 0.00000 -0.00042 -0.00043 2.09383 A29 2.08457 -0.00018 0.00000 0.00827 0.00859 2.09316 A30 2.01449 -0.00044 0.00000 -0.00389 -0.00404 2.01044 D1 3.02500 0.00011 0.00000 -0.02437 -0.02493 3.00007 D2 1.05093 0.00044 0.00000 -0.01500 -0.01590 1.03503 D3 -0.53515 -0.00123 0.00000 -0.03211 -0.03231 -0.56746 D4 0.11757 0.00012 0.00000 -0.03421 -0.03442 0.08315 D5 -1.85650 0.00044 0.00000 -0.02484 -0.02540 -1.88189 D6 2.84061 -0.00123 0.00000 -0.04194 -0.04181 2.79880 D7 0.04075 -0.00082 0.00000 -0.03210 -0.03202 0.00873 D8 -2.90833 -0.00005 0.00000 -0.00467 -0.00434 -2.91267 D9 2.94796 -0.00051 0.00000 -0.01806 -0.01850 2.92946 D10 -0.00112 0.00026 0.00000 0.00938 0.00918 0.00805 D11 -1.06475 0.00103 0.00000 0.10052 0.10032 -0.96444 D12 3.09656 0.00028 0.00000 0.10011 0.09997 -3.08665 D13 1.08189 0.00067 0.00000 0.10430 0.10420 1.18608 D14 3.03259 0.00098 0.00000 0.10161 0.10147 3.13406 D15 0.91073 0.00023 0.00000 0.10120 0.10112 1.01185 D16 -1.10395 0.00062 0.00000 0.10539 0.10535 -0.99860 D17 1.03632 0.00084 0.00000 0.10183 0.10176 1.13808 D18 -1.08554 0.00009 0.00000 0.10142 0.10142 -0.98413 D19 -3.10022 0.00048 0.00000 0.10561 0.10564 -2.99458 D20 -2.98424 -0.00021 0.00000 -0.00154 -0.00101 -2.98525 D21 -0.03654 -0.00097 0.00000 -0.03094 -0.03090 -0.06743 D22 -1.00916 0.00009 0.00000 -0.00636 -0.00557 -1.01473 D23 1.93854 -0.00067 0.00000 -0.03576 -0.03545 1.90309 D24 0.59599 -0.00080 0.00000 -0.00405 -0.00376 0.59223 D25 -2.73949 -0.00156 0.00000 -0.03346 -0.03365 -2.77314 D26 2.86119 -0.00033 0.00000 0.07378 0.07393 2.93512 D27 -1.41450 -0.00002 0.00000 0.07797 0.07799 -1.33651 D28 0.71420 -0.00010 0.00000 0.07904 0.07938 0.79359 D29 -1.24318 -0.00002 0.00000 0.07398 0.07404 -1.16914 D30 0.76431 0.00029 0.00000 0.07817 0.07810 0.84241 D31 2.89302 0.00020 0.00000 0.07924 0.07949 2.97251 D32 0.75079 -0.00001 0.00000 0.07323 0.07327 0.82406 D33 2.75828 0.00030 0.00000 0.07742 0.07733 2.83561 D34 -1.39620 0.00021 0.00000 0.07849 0.07873 -1.31748 D35 0.19589 -0.00057 0.00000 -0.10141 -0.10144 0.09445 D36 1.94803 -0.00055 0.00000 -0.09868 -0.09900 1.84903 D37 -1.65630 -0.00027 0.00000 -0.09010 -0.08990 -1.74620 D38 -1.63697 -0.00041 0.00000 -0.08466 -0.08441 -1.72138 D39 0.11517 -0.00039 0.00000 -0.08194 -0.08197 0.03320 D40 2.79402 -0.00011 0.00000 -0.07336 -0.07287 2.72116 D41 1.94932 -0.00084 0.00000 -0.08048 -0.08070 1.86862 D42 -2.58172 -0.00081 0.00000 -0.07776 -0.07826 -2.65998 D43 0.09713 -0.00054 0.00000 -0.06918 -0.06916 0.02797 Item Value Threshold Converged? Maximum Force 0.006452 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.206307 0.001800 NO RMS Displacement 0.054392 0.001200 NO Predicted change in Energy=-1.041348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502589 1.148781 -0.405713 2 6 0 -1.157896 0.890122 -0.373215 3 6 0 -2.156760 3.536281 -0.355020 4 6 0 -2.989338 2.453519 -0.391588 5 1 0 -3.201335 0.350185 -0.234215 6 1 0 -4.036329 2.590750 -0.202323 7 1 0 -2.565113 4.517826 -0.199954 8 1 0 -0.798615 -0.115195 -0.253920 9 6 0 -0.997457 3.177993 1.506691 10 1 0 -0.291511 3.948344 1.261077 11 1 0 -1.835302 3.496527 2.091480 12 6 0 -0.594515 1.864513 1.539435 13 1 0 0.431744 1.613595 1.349488 14 1 0 -1.135161 1.154648 2.130532 15 1 0 -0.461975 1.560237 -0.834615 16 1 0 -1.206080 3.521863 -0.847695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369730 0.000000 3 C 2.412949 2.828466 0.000000 4 C 1.392647 2.408055 1.366345 0.000000 5 H 1.074901 2.118135 3.355136 2.119840 0.000000 6 H 2.114947 3.347644 2.109533 1.072774 2.391310 7 H 3.375902 3.894935 1.074350 2.116142 4.216063 8 H 2.127018 1.074233 3.897186 3.378833 2.447454 9 C 3.168661 2.965492 2.222234 2.845333 3.985515 10 H 3.937588 3.574108 2.502142 3.499153 4.863097 11 H 3.491870 3.650609 2.467849 2.930067 4.144197 12 C 2.817200 2.219248 2.970585 3.132244 3.497790 13 H 3.450666 2.453176 3.647248 3.929456 4.159757 14 H 2.881395 2.517785 3.590795 3.389119 3.241645 15 H 2.125408 1.070631 2.647084 2.716945 3.054308 16 H 2.740036 2.674605 1.070854 2.128239 3.796964 6 7 8 9 10 6 H 0.000000 7 H 2.424481 0.000000 8 H 4.219905 4.958660 0.000000 9 C 3.535580 2.676814 3.739569 0.000000 10 H 4.243614 2.761917 4.366316 1.073371 0.000000 11 H 3.305523 2.612728 4.429465 1.070246 1.810248 12 C 3.925204 3.734809 2.678996 1.374287 2.124063 13 H 4.829765 4.451570 2.659589 2.124775 2.445806 14 H 3.990160 4.334385 2.722385 2.121807 3.045067 15 H 3.773296 3.684198 1.804884 2.895788 3.181829 16 H 3.048571 1.805126 3.707666 2.388495 2.337786 11 12 13 14 15 11 H 0.000000 12 C 2.123152 0.000000 13 H 3.038994 1.073428 0.000000 14 H 2.444610 1.070329 1.809933 0.000000 15 H 3.767927 2.397136 2.360484 3.067537 0.000000 16 H 3.005880 2.969715 3.339396 3.805072 2.098056 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 1.308152 -0.680307 -0.281646 2 6 0 0.453735 -1.399865 0.511051 3 6 0 0.410966 1.428046 0.474813 4 6 0 1.279630 0.711934 -0.299464 5 1 0 1.867710 -1.181058 -1.050773 6 1 0 1.812841 1.209358 -1.086292 7 1 0 0.317447 2.488471 0.329962 8 1 0 0.395874 -2.468737 0.420828 9 6 0 -1.563186 0.656861 -0.193258 10 1 0 -2.068641 1.129637 0.627183 11 1 0 -1.492497 1.244266 -1.085101 12 6 0 -1.508798 -0.714425 -0.265931 13 1 0 -1.997636 -1.310754 0.480847 14 1 0 -1.369862 -1.193930 -1.212702 15 1 0 0.131295 -1.014360 1.456392 16 1 0 0.120473 1.083644 1.446270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460265 3.6060490 2.3470663 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 227.4197082339 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 -0.003229 -0.001548 -0.027788 Ang= -3.21 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=4724167. 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) = -231.602965190 A.U. after 13 cycles NFock= 13 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 0.003073631 -0.002793538 -0.001089877 2 6 -0.002406616 -0.000917007 -0.000339685 3 6 -0.000444369 0.002388446 -0.001564514 4 6 -0.001873447 0.001213049 -0.001063100 5 1 0.001459577 -0.000566536 0.000624305 6 1 -0.001100572 0.001496408 0.001046367 7 1 0.000144098 0.000182178 -0.000526387 8 1 -0.000768702 -0.000268961 -0.000130199 9 6 -0.000189426 -0.002543069 0.001702887 10 1 0.000072080 0.000099702 -0.000424432 11 1 -0.000237830 0.000001081 0.000345664 12 6 0.001989517 0.002745943 0.000573219 13 1 0.000230089 0.000161486 0.000066246 14 1 -0.000451033 -0.000677297 -0.000546039 15 1 0.000257094 0.000216072 0.000647962 16 1 0.000245911 -0.000737957 0.000677582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073631 RMS 0.001227190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241071 RMS 0.000743837 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09059 0.00097 0.00829 0.01358 0.01760 Eigenvalues --- 0.01917 0.02383 0.02683 0.03333 0.03572 Eigenvalues --- 0.04162 0.04480 0.04660 0.05110 0.05283 Eigenvalues --- 0.05736 0.05990 0.06112 0.06667 0.06988 Eigenvalues --- 0.08255 0.10050 0.10277 0.11952 0.14445 Eigenvalues --- 0.14902 0.19738 0.21092 0.28773 0.29399 Eigenvalues --- 0.29548 0.29715 0.29878 0.30334 0.34637 Eigenvalues --- 0.36419 0.38973 0.39885 0.39897 0.40976 Eigenvalues --- 0.41229 0.88079 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 0.59864 0.57651 0.20187 0.20049 -0.17652 D6 D42 R1 D40 R7 1 0.14213 -0.14106 -0.11207 0.11123 -0.10487 RFO step: Lambda0=8.945457982D-05 Lambda=-9.58377525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06524489 RMS(Int)= 0.00222681 Iteration 2 RMS(Cart)= 0.00281884 RMS(Int)= 0.00083339 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00083339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58841 -0.00217 0.00000 -0.00061 -0.00011 2.58831 R2 2.63172 0.00424 0.00000 0.01666 0.01698 2.64870 R3 2.03127 -0.00043 0.00000 -0.00044 -0.00044 2.03083 R4 2.03001 -0.00002 0.00000 0.00016 0.00016 2.03016 R5 4.19377 0.00074 0.00000 -0.01965 -0.01969 4.17408 R6 2.02320 0.00002 0.00000 0.00078 0.00078 2.02398 R7 2.58202 0.00122 0.00000 0.01447 0.01429 2.59631 R8 2.03023 0.00004 0.00000 -0.00033 -0.00033 2.02990 R9 4.19941 0.00170 0.00000 -0.07294 -0.07310 4.12632 R10 2.02362 -0.00008 0.00000 0.00007 0.00007 2.02369 R11 2.02725 0.00145 0.00000 0.00792 0.00792 2.03516 R12 2.02838 0.00022 0.00000 0.00142 0.00142 2.02980 R13 2.02247 0.00038 0.00000 0.00172 0.00172 2.02419 R14 2.59703 -0.00119 0.00000 0.00676 0.00643 2.60346 R15 2.02848 0.00017 0.00000 0.00041 0.00041 2.02889 R16 2.02263 0.00038 0.00000 0.00162 0.00162 2.02424 A1 2.11742 0.00053 0.00000 0.00066 0.00087 2.11829 A2 2.08758 -0.00184 0.00000 -0.03766 -0.03772 2.04987 A3 2.05695 0.00125 0.00000 0.03590 0.03561 2.09256 A4 2.10331 -0.00041 0.00000 -0.01740 -0.01760 2.08571 A5 1.75866 0.00025 0.00000 0.02087 0.01943 1.77809 A6 2.10564 0.00018 0.00000 0.00678 0.00710 2.11274 A7 1.80316 0.00023 0.00000 0.00468 0.00608 1.80924 A8 2.00007 0.00026 0.00000 0.00408 0.00403 2.00410 A9 1.50234 -0.00051 0.00000 -0.00843 -0.00864 1.49370 A10 2.09007 0.00004 0.00000 0.00414 0.00448 2.09455 A11 1.78497 -0.00057 0.00000 -0.01192 -0.01369 1.77129 A12 2.11529 0.00001 0.00000 -0.01100 -0.01101 2.10428 A13 1.79740 0.00060 0.00000 0.00917 0.01049 1.80789 A14 2.00000 0.00010 0.00000 0.00341 0.00326 2.00326 A15 1.49084 -0.00038 0.00000 0.01115 0.01108 1.50192 A16 2.12907 -0.00099 0.00000 -0.01962 -0.02017 2.10891 A17 2.05189 0.00184 0.00000 0.04031 0.04036 2.09225 A18 2.08129 -0.00094 0.00000 -0.02280 -0.02251 2.05878 A19 1.60650 -0.00047 0.00000 -0.03692 -0.03564 1.57086 A20 1.57217 -0.00016 0.00000 0.04805 0.04960 1.62177 A21 1.90394 0.00071 0.00000 0.01130 0.00740 1.91134 A22 2.01120 0.00011 0.00000 -0.00347 -0.00317 2.00802 A23 2.09273 -0.00038 0.00000 -0.00681 -0.00660 2.08613 A24 2.09552 0.00023 0.00000 0.00052 0.00006 2.09558 A25 1.90146 0.00012 0.00000 0.00017 -0.00349 1.89797 A26 1.55836 0.00022 0.00000 0.04885 0.05057 1.60893 A27 1.62736 -0.00064 0.00000 -0.04107 -0.03990 1.58746 A28 2.09383 0.00004 0.00000 -0.00449 -0.00491 2.08893 A29 2.09316 0.00010 0.00000 0.00148 0.00178 2.09494 A30 2.01044 -0.00001 0.00000 -0.00006 0.00036 2.01080 D1 3.00007 0.00017 0.00000 0.00086 -0.00013 2.99994 D2 1.03503 -0.00011 0.00000 -0.01208 -0.01340 1.02163 D3 -0.56746 0.00030 0.00000 -0.01604 -0.01646 -0.58392 D4 0.08315 0.00032 0.00000 0.00207 0.00167 0.08482 D5 -1.88189 0.00004 0.00000 -0.01088 -0.01159 -1.89348 D6 2.79880 0.00045 0.00000 -0.01484 -0.01465 2.78414 D7 0.00873 0.00007 0.00000 -0.01602 -0.01614 -0.00741 D8 -2.91267 0.00063 0.00000 -0.00251 -0.00165 -2.91432 D9 2.92946 -0.00045 0.00000 -0.02627 -0.02720 2.90226 D10 0.00805 0.00010 0.00000 -0.01276 -0.01271 -0.00465 D11 -0.96444 0.00016 0.00000 0.11932 0.11883 -0.84560 D12 -3.08665 0.00001 0.00000 0.10481 0.10417 -2.98248 D13 1.18608 0.00002 0.00000 0.10262 0.10271 1.28879 D14 3.13406 0.00042 0.00000 0.12780 0.12742 -3.02170 D15 1.01185 0.00027 0.00000 0.11329 0.11276 1.12461 D16 -0.99860 0.00027 0.00000 0.11111 0.11130 -0.88730 D17 1.13808 0.00026 0.00000 0.12538 0.12510 1.26318 D18 -0.98413 0.00011 0.00000 0.11087 0.11044 -0.87369 D19 -2.99458 0.00011 0.00000 0.10868 0.10898 -2.88561 D20 -2.98525 0.00001 0.00000 -0.02650 -0.02570 -3.01095 D21 -0.06743 -0.00022 0.00000 -0.03254 -0.03222 -0.09966 D22 -1.01473 0.00037 0.00000 -0.02157 -0.02028 -1.03501 D23 1.90309 0.00014 0.00000 -0.02762 -0.02680 1.87628 D24 0.59223 -0.00044 0.00000 -0.01822 -0.01797 0.57426 D25 -2.77314 -0.00066 0.00000 -0.02426 -0.02449 -2.79763 D26 2.93512 0.00004 0.00000 0.11827 0.11839 3.05351 D27 -1.33651 0.00013 0.00000 0.11605 0.11547 -1.22104 D28 0.79359 0.00047 0.00000 0.13874 0.13892 0.93250 D29 -1.16914 0.00009 0.00000 0.12162 0.12184 -1.04731 D30 0.84241 0.00018 0.00000 0.11940 0.11892 0.96133 D31 2.97251 0.00052 0.00000 0.14208 0.14236 3.11487 D32 0.82406 0.00012 0.00000 0.12769 0.12795 0.95201 D33 2.83561 0.00022 0.00000 0.12547 0.12503 2.96064 D34 -1.31748 0.00055 0.00000 0.14815 0.14847 -1.16900 D35 0.09445 -0.00054 0.00000 -0.14181 -0.14226 -0.04782 D36 1.84903 -0.00017 0.00000 -0.08311 -0.08388 1.76515 D37 -1.74620 0.00014 0.00000 -0.09078 -0.09064 -1.83684 D38 -1.72138 -0.00023 0.00000 -0.09965 -0.09937 -1.82075 D39 0.03320 0.00013 0.00000 -0.04096 -0.04099 -0.00779 D40 2.72116 0.00044 0.00000 -0.04863 -0.04775 2.67340 D41 1.86862 -0.00016 0.00000 -0.07409 -0.07474 1.79388 D42 -2.65998 0.00020 0.00000 -0.01540 -0.01636 -2.67634 D43 0.02797 0.00051 0.00000 -0.02307 -0.02312 0.00486 Item Value Threshold Converged? Maximum Force 0.004241 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.217608 0.001800 NO RMS Displacement 0.065241 0.001200 NO Predicted change in Energy=-6.080894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521242 1.156262 -0.391481 2 6 0 -1.180607 0.877678 -0.358431 3 6 0 -2.118368 3.535906 -0.358549 4 6 0 -2.992227 2.476385 -0.396020 5 1 0 -3.200472 0.345890 -0.199515 6 1 0 -4.034527 2.674755 -0.211339 7 1 0 -2.491660 4.536286 -0.241280 8 1 0 -0.854255 -0.136977 -0.223810 9 6 0 -1.059968 3.160630 1.514112 10 1 0 -0.406665 3.988662 1.310885 11 1 0 -1.918403 3.395829 2.110055 12 6 0 -0.554053 1.879209 1.507925 13 1 0 0.485649 1.719054 1.293270 14 1 0 -1.021487 1.115453 2.095819 15 1 0 -0.471252 1.517762 -0.842421 16 1 0 -1.158696 3.467205 -0.828776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369672 0.000000 3 C 2.413731 2.818790 0.000000 4 C 1.401632 2.416453 1.373906 0.000000 5 H 1.074667 2.094733 3.372306 2.149649 0.000000 6 H 2.151349 3.375793 2.105925 1.076962 2.473742 7 H 3.383489 3.888187 1.074178 2.125489 4.250127 8 H 2.116466 1.074315 3.886671 3.380865 2.395514 9 C 3.127954 2.955138 2.183553 2.801860 3.929509 10 H 3.923260 3.614391 2.433500 3.447555 4.832852 11 H 3.411269 3.602617 2.480648 2.877305 4.034842 12 C 2.828467 2.208828 2.945412 3.150606 3.502850 13 H 3.492351 2.492477 3.579157 3.939908 4.207313 14 H 2.904753 2.470869 3.617411 3.456184 3.257110 15 H 2.129903 1.071046 2.649534 2.733779 3.038956 16 H 2.718127 2.631987 1.070889 2.128576 3.782516 6 7 8 9 10 6 H 0.000000 7 H 2.417982 0.000000 8 H 4.245012 4.951848 0.000000 9 C 3.472933 2.650202 3.733217 0.000000 10 H 4.147880 2.656372 4.424536 1.074124 0.000000 11 H 3.222856 2.675451 4.365783 1.071157 1.809828 12 C 3.962634 3.724795 2.674703 1.377689 2.123756 13 H 4.858931 4.376758 2.746221 2.125052 2.438781 14 H 4.102781 4.396082 2.641444 2.126643 3.041291 15 H 3.799188 3.681699 1.807631 2.932380 3.278146 16 H 3.046245 1.806897 3.667261 2.364924 2.327148 11 12 13 14 15 11 H 0.000000 12 C 2.127005 0.000000 13 H 3.042726 1.073642 0.000000 14 H 2.450465 1.071184 1.811043 0.000000 15 H 3.786621 2.379418 2.348905 3.016266 0.000000 16 H 3.036277 2.889204 3.203589 3.755372 2.067147 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 1.298532 -0.687881 -0.295797 2 6 0 0.438685 -1.412184 0.486539 3 6 0 0.403868 1.406335 0.504162 4 6 0 1.287911 0.713685 -0.287243 5 1 0 1.829388 -1.214803 -1.067454 6 1 0 1.815444 1.258849 -1.051673 7 1 0 0.323387 2.473594 0.412841 8 1 0 0.380239 -2.477667 0.362102 9 6 0 -1.513486 0.681197 -0.248053 10 1 0 -2.023454 1.233687 0.519040 11 1 0 -1.404194 1.195793 -1.181125 12 6 0 -1.528827 -0.696057 -0.217010 13 1 0 -2.043485 -1.204337 0.576392 14 1 0 -1.426965 -1.253940 -1.125760 15 1 0 0.132382 -1.054293 1.448428 16 1 0 0.097163 1.012551 1.451617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437415 3.6476060 2.3646534 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 227.7107180647 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001302 0.001550 0.006163 Ang= -0.74 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=4724183. 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) = -231.602842145 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0019 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 -0.003459109 0.005334628 0.000070106 2 6 0.002972135 0.001759349 0.001046007 3 6 0.000582459 -0.003057272 0.001013875 4 6 0.002132913 -0.004000514 0.000170270 5 1 -0.003097095 0.002818345 -0.000099841 6 1 0.001398847 -0.003694619 -0.000445022 7 1 -0.000096055 -0.000036251 0.000043056 8 1 0.000672595 0.000229409 -0.000155892 9 6 0.000666331 0.002139972 -0.000722617 10 1 0.000361408 -0.000105753 0.001393948 11 1 0.000135072 -0.000288620 -0.000189388 12 6 -0.002065882 -0.001845751 -0.000973963 13 1 -0.000046845 -0.000189623 -0.000394531 14 1 0.000512525 0.000665415 0.000665473 15 1 -0.000106808 -0.000537511 -0.000432331 16 1 -0.000562491 0.000808797 -0.000989150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005334628 RMS 0.001700548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009493804 RMS 0.001418525 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09476 0.00073 0.00928 0.01372 0.01957 Eigenvalues --- 0.02015 0.02109 0.02663 0.03388 0.03514 Eigenvalues --- 0.04156 0.04357 0.04676 0.05049 0.05248 Eigenvalues --- 0.05677 0.05819 0.06157 0.06957 0.07258 Eigenvalues --- 0.08756 0.09759 0.10284 0.11966 0.14595 Eigenvalues --- 0.14799 0.19988 0.21107 0.28772 0.29402 Eigenvalues --- 0.29653 0.29727 0.29883 0.30336 0.35077 Eigenvalues --- 0.36488 0.39829 0.39896 0.40893 0.40978 Eigenvalues --- 0.41706 0.88481 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D3 D24 1 -0.59930 -0.58735 -0.20060 -0.19196 0.16918 D6 D42 D25 R1 D40 1 -0.16199 0.12897 0.11861 0.11443 -0.11366 RFO step: Lambda0=1.092028683D-04 Lambda=-1.04752901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02079768 RMS(Int)= 0.00046140 Iteration 2 RMS(Cart)= 0.00044434 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58831 0.00282 0.00000 0.00021 0.00021 2.58852 R2 2.64870 -0.00949 0.00000 -0.01869 -0.01866 2.63004 R3 2.03083 -0.00019 0.00000 -0.00204 -0.00204 2.02879 R4 2.03016 -0.00003 0.00000 -0.00032 -0.00032 2.02984 R5 4.17408 -0.00095 0.00000 0.02724 0.02724 4.20132 R6 2.02398 -0.00020 0.00000 -0.00090 -0.00090 2.02308 R7 2.59631 -0.00085 0.00000 -0.00429 -0.00425 2.59205 R8 2.02990 0.00000 0.00000 0.00025 0.00025 2.03015 R9 4.12632 0.00010 0.00000 0.02499 0.02497 4.15128 R10 2.02369 -0.00012 0.00000 -0.00033 -0.00033 2.02335 R11 2.03516 -0.00211 0.00000 -0.00627 -0.00627 2.02889 R12 2.02980 -0.00013 0.00000 -0.00062 -0.00062 2.02918 R13 2.02419 -0.00028 0.00000 -0.00056 -0.00056 2.02363 R14 2.60346 0.00015 0.00000 -0.00276 -0.00279 2.60067 R15 2.02889 0.00006 0.00000 -0.00006 -0.00006 2.02883 R16 2.02424 -0.00033 0.00000 -0.00124 -0.00124 2.02300 A1 2.11829 -0.00004 0.00000 0.00675 0.00671 2.12499 A2 2.04987 0.00422 0.00000 0.05048 0.05049 2.10036 A3 2.09256 -0.00414 0.00000 -0.05808 -0.05803 2.03454 A4 2.08571 0.00050 0.00000 0.00962 0.00963 2.09534 A5 1.77809 -0.00001 0.00000 -0.00734 -0.00737 1.77071 A6 2.11274 -0.00025 0.00000 -0.00208 -0.00214 2.11060 A7 1.80924 -0.00039 0.00000 -0.00457 -0.00455 1.80469 A8 2.00410 -0.00036 0.00000 -0.00259 -0.00261 2.00149 A9 1.49370 0.00057 0.00000 -0.00086 -0.00082 1.49287 A10 2.09455 0.00000 0.00000 0.00529 0.00529 2.09984 A11 1.77129 0.00075 0.00000 -0.00621 -0.00620 1.76508 A12 2.10428 -0.00017 0.00000 -0.00262 -0.00262 2.10166 A13 1.80789 -0.00066 0.00000 -0.00289 -0.00288 1.80501 A14 2.00326 -0.00021 0.00000 -0.00284 -0.00283 2.00042 A15 1.50192 0.00078 0.00000 0.00930 0.00930 1.51122 A16 2.10891 0.00115 0.00000 0.00825 0.00824 2.11714 A17 2.09225 -0.00392 0.00000 -0.03839 -0.03839 2.05386 A18 2.05878 0.00283 0.00000 0.02987 0.02989 2.08867 A19 1.57086 0.00134 0.00000 0.00479 0.00486 1.57571 A20 1.62177 0.00058 0.00000 0.00195 0.00193 1.62370 A21 1.91134 -0.00156 0.00000 -0.00802 -0.00813 1.90322 A22 2.00802 -0.00005 0.00000 0.00105 0.00103 2.00906 A23 2.08613 0.00032 0.00000 0.00605 0.00608 2.09221 A24 2.09558 -0.00037 0.00000 -0.00608 -0.00609 2.08949 A25 1.89797 0.00007 0.00000 0.00679 0.00672 1.90469 A26 1.60893 -0.00034 0.00000 -0.00803 -0.00801 1.60091 A27 1.58746 0.00054 0.00000 -0.00514 -0.00510 1.58236 A28 2.08893 0.00023 0.00000 0.00179 0.00184 2.09076 A29 2.09494 -0.00036 0.00000 0.00014 0.00012 2.09506 A30 2.01080 0.00002 0.00000 0.00063 0.00059 2.01140 D1 2.99994 -0.00005 0.00000 -0.00641 -0.00645 2.99349 D2 1.02163 0.00020 0.00000 -0.00010 -0.00007 1.02157 D3 -0.58392 -0.00041 0.00000 0.00588 0.00587 -0.57805 D4 0.08482 0.00028 0.00000 0.00521 0.00523 0.09005 D5 -1.89348 0.00054 0.00000 0.01152 0.01161 -1.88188 D6 2.78414 -0.00008 0.00000 0.01750 0.01755 2.80169 D7 -0.00741 -0.00001 0.00000 -0.00778 -0.00780 -0.01521 D8 -2.91432 -0.00070 0.00000 -0.01034 -0.01037 -2.92469 D9 2.90226 0.00072 0.00000 -0.00561 -0.00552 2.89674 D10 -0.00465 0.00004 0.00000 -0.00817 -0.00809 -0.01275 D11 -0.84560 0.00032 0.00000 0.02290 0.02295 -0.82265 D12 -2.98248 0.00019 0.00000 0.02260 0.02265 -2.95983 D13 1.28879 0.00016 0.00000 0.02252 0.02254 1.31133 D14 -3.02170 -0.00007 0.00000 0.01736 0.01738 -3.00431 D15 1.12461 -0.00020 0.00000 0.01707 0.01708 1.14169 D16 -0.88730 -0.00023 0.00000 0.01698 0.01697 -0.87033 D17 1.26318 0.00018 0.00000 0.02034 0.02037 1.28355 D18 -0.87369 0.00005 0.00000 0.02004 0.02007 -0.85363 D19 -2.88561 0.00002 0.00000 0.01996 0.01995 -2.86565 D20 -3.01095 -0.00021 0.00000 0.00313 0.00313 -3.00782 D21 -0.09966 -0.00041 0.00000 -0.00324 -0.00322 -0.10288 D22 -1.03501 -0.00049 0.00000 -0.00243 -0.00244 -1.03745 D23 1.87628 -0.00070 0.00000 -0.00881 -0.00879 1.86749 D24 0.57426 0.00084 0.00000 0.00426 0.00425 0.57852 D25 -2.79763 0.00063 0.00000 -0.00211 -0.00210 -2.79973 D26 3.05351 -0.00010 0.00000 0.02002 0.01999 3.07351 D27 -1.22104 -0.00007 0.00000 0.02139 0.02137 -1.19967 D28 0.93250 -0.00067 0.00000 0.01322 0.01319 0.94569 D29 -1.04731 -0.00005 0.00000 0.02197 0.02197 -1.02533 D30 0.96133 -0.00001 0.00000 0.02333 0.02335 0.98468 D31 3.11487 -0.00062 0.00000 0.01517 0.01517 3.13004 D32 0.95201 -0.00011 0.00000 0.02113 0.02113 0.97314 D33 2.96064 -0.00007 0.00000 0.02249 0.02250 2.98314 D34 -1.16900 -0.00068 0.00000 0.01433 0.01432 -1.15468 D35 -0.04782 0.00057 0.00000 -0.02015 -0.02014 -0.06796 D36 1.76515 0.00031 0.00000 -0.02476 -0.02476 1.74039 D37 -1.83684 0.00002 0.00000 -0.01832 -0.01831 -1.85515 D38 -1.82075 -0.00023 0.00000 -0.02378 -0.02376 -1.84451 D39 -0.00779 -0.00050 0.00000 -0.02839 -0.02838 -0.03617 D40 2.67340 -0.00078 0.00000 -0.02195 -0.02193 2.65148 D41 1.79388 0.00002 0.00000 -0.02649 -0.02649 1.76740 D42 -2.67634 -0.00024 0.00000 -0.03110 -0.03111 -2.70744 D43 0.00486 -0.00053 0.00000 -0.02466 -0.02465 -0.01980 Item Value Threshold Converged? Maximum Force 0.009494 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.098504 0.001800 NO RMS Displacement 0.020815 0.001200 NO Predicted change in Energy=-4.817777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518971 1.161575 -0.391359 2 6 0 -1.181146 0.868731 -0.363471 3 6 0 -2.113471 3.535827 -0.365839 4 6 0 -2.981350 2.474243 -0.401372 5 1 0 -3.245643 0.398016 -0.187601 6 1 0 -4.026847 2.636118 -0.218488 7 1 0 -2.485781 4.536925 -0.250390 8 1 0 -0.855145 -0.144524 -0.219163 9 6 0 -1.062546 3.161327 1.526537 10 1 0 -0.420065 4.001726 1.342181 11 1 0 -1.930672 3.373764 2.116425 12 6 0 -0.545409 1.886101 1.508320 13 1 0 0.491921 1.734404 1.276851 14 1 0 -0.999482 1.115250 2.096224 15 1 0 -0.468921 1.502301 -0.850750 16 1 0 -1.154703 3.468206 -0.837663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369785 0.000000 3 C 2.408766 2.825356 0.000000 4 C 1.391758 2.412434 1.371655 0.000000 5 H 1.073589 2.124771 3.340575 2.103869 0.000000 6 H 2.116093 3.353011 2.119480 1.073645 2.370724 7 H 3.378455 3.894933 1.074309 2.126744 4.208550 8 H 2.122231 1.074146 3.892285 3.378149 2.451495 9 C 3.130256 2.973582 2.196765 2.805481 3.916640 10 H 3.934084 3.647485 2.449901 3.454470 4.828131 11 H 3.395416 3.603729 2.494256 2.872693 3.986572 12 C 2.833489 2.223242 2.948369 3.150657 3.518779 13 H 3.489488 2.497839 3.568140 3.927774 4.230832 14 H 2.915315 2.478684 3.627936 3.465927 3.282608 15 H 2.128342 1.070568 2.659871 2.731101 3.060947 16 H 2.716792 2.642503 1.070713 2.124842 3.771031 6 7 8 9 10 6 H 0.000000 7 H 2.447237 0.000000 8 H 4.218016 4.957410 0.000000 9 C 3.479660 2.659950 3.744214 0.000000 10 H 4.160462 2.662687 4.451795 1.073797 0.000000 11 H 3.223335 2.694977 4.357761 1.070859 1.809896 12 C 3.957878 3.726254 2.683948 1.376213 2.125836 13 H 4.844418 4.365008 2.753728 2.124811 2.444736 14 H 4.103153 4.407215 2.639864 2.124842 3.039087 15 H 3.787365 3.692844 1.805576 2.959096 3.325426 16 H 3.053679 1.805220 3.677512 2.385814 2.361367 11 12 13 14 15 11 H 0.000000 12 C 2.121764 0.000000 13 H 3.043245 1.073613 0.000000 14 H 2.443032 1.070526 1.810804 0.000000 15 H 3.800423 2.391310 2.346012 3.019265 0.000000 16 H 3.055762 2.894465 3.191960 3.764065 2.082126 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 1.301650 -0.671823 -0.300302 2 6 0 0.459739 -1.416323 0.482780 3 6 0 0.397012 1.408201 0.510430 4 6 0 1.279281 0.719644 -0.282620 5 1 0 1.845805 -1.133195 -1.102563 6 1 0 1.812454 1.236872 -1.057806 7 1 0 0.307708 2.475175 0.422502 8 1 0 0.402935 -2.480800 0.350680 9 6 0 -1.525638 0.670889 -0.254792 10 1 0 -2.046622 1.233602 0.496853 11 1 0 -1.407247 1.169378 -1.195128 12 6 0 -1.530132 -0.704505 -0.207533 13 1 0 -2.026724 -1.208888 0.599709 14 1 0 -1.433857 -1.272030 -1.110125 15 1 0 0.155787 -1.068957 1.448733 16 1 0 0.098292 1.012348 1.459373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453336 3.6280375 2.3599543 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 227.6453561959 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000782 -0.001206 -0.004026 Ang= -0.49 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=4724182. 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) = -231.602937651 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.001438401 0.000461203 -0.000647932 2 6 -0.000845098 -0.000756933 0.001666213 3 6 -0.001430975 -0.000696764 0.000245824 4 6 0.001550948 0.002430341 -0.000729750 5 1 0.002500049 -0.003518460 -0.000111132 6 1 -0.000186555 0.001882667 0.000284882 7 1 -0.000417181 -0.000200407 0.000134367 8 1 -0.000022706 -0.000071966 -0.000094910 9 6 0.000884380 0.000168812 -0.000311807 10 1 0.000207431 -0.000159418 0.000017208 11 1 -0.000130014 0.000312451 -0.000161518 12 6 -0.000686361 -0.000424425 -0.000352282 13 1 0.000116371 -0.000033878 0.000086117 14 1 0.000000998 -0.000013725 0.000183873 15 1 -0.000280847 0.000180533 -0.000288949 16 1 0.000177961 0.000439970 0.000079798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003518460 RMS 0.000947890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004496340 RMS 0.000832960 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09561 -0.01072 0.00946 0.01341 0.01996 Eigenvalues --- 0.02049 0.02150 0.02695 0.03385 0.03464 Eigenvalues --- 0.04138 0.04360 0.04682 0.05064 0.05251 Eigenvalues --- 0.05736 0.05815 0.06155 0.06985 0.07325 Eigenvalues --- 0.09079 0.10279 0.11955 0.13161 0.14711 Eigenvalues --- 0.14996 0.19977 0.21108 0.28773 0.29403 Eigenvalues --- 0.29701 0.29788 0.29885 0.30345 0.35291 Eigenvalues --- 0.36465 0.39839 0.39896 0.40963 0.40981 Eigenvalues --- 0.41815 0.88605 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 -0.59066 -0.58804 -0.20438 -0.19327 0.16954 D6 D42 R1 D25 R7 1 -0.15612 0.14814 0.11795 0.11642 0.10869 RFO step: Lambda0=3.363867025D-06 Lambda=-1.07182134D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08139650 RMS(Int)= 0.00354865 Iteration 2 RMS(Cart)= 0.00425557 RMS(Int)= 0.00099824 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00099824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58852 -0.00091 0.00000 0.00113 0.00143 2.58995 R2 2.63004 0.00350 0.00000 0.01894 0.01955 2.64960 R3 2.02879 0.00079 0.00000 0.00987 0.00987 2.03866 R4 2.02984 0.00005 0.00000 -0.00020 -0.00020 2.02964 R5 4.20132 -0.00036 0.00000 0.00315 0.00292 4.20424 R6 2.02308 0.00005 0.00000 0.00089 0.00089 2.02397 R7 2.59205 -0.00128 0.00000 -0.00757 -0.00725 2.58481 R8 2.03015 -0.00003 0.00000 0.00051 0.00051 2.03066 R9 4.15128 0.00010 0.00000 -0.09511 -0.09528 4.05600 R10 2.02335 0.00010 0.00000 0.00199 0.00199 2.02535 R11 2.02889 0.00051 0.00000 0.00339 0.00339 2.03228 R12 2.02918 0.00000 0.00000 -0.00226 -0.00226 2.02693 R13 2.02363 0.00008 0.00000 0.00022 0.00022 2.02385 R14 2.60067 0.00018 0.00000 0.00768 0.00707 2.60774 R15 2.02883 0.00010 0.00000 0.00201 0.00201 2.03084 R16 2.02300 0.00011 0.00000 -0.00082 -0.00082 2.02219 A1 2.12499 -0.00066 0.00000 -0.01488 -0.01527 2.10973 A2 2.10036 -0.00390 0.00000 -0.05863 -0.05835 2.04201 A3 2.03454 0.00450 0.00000 0.07012 0.06995 2.10449 A4 2.09534 -0.00027 0.00000 0.00035 0.00062 2.09597 A5 1.77071 0.00052 0.00000 0.02464 0.02272 1.79343 A6 2.11060 -0.00003 0.00000 0.00199 0.00217 2.11277 A7 1.80469 0.00014 0.00000 -0.00879 -0.00742 1.79728 A8 2.00149 0.00016 0.00000 -0.00104 -0.00126 2.00023 A9 1.49287 -0.00030 0.00000 -0.02144 -0.02147 1.47140 A10 2.09984 -0.00024 0.00000 -0.00648 -0.00616 2.09368 A11 1.76508 0.00020 0.00000 0.00721 0.00515 1.77023 A12 2.10166 0.00019 0.00000 0.00747 0.00742 2.10908 A13 1.80501 0.00013 0.00000 0.00221 0.00366 1.80867 A14 2.00042 0.00003 0.00000 -0.00744 -0.00755 1.99287 A15 1.51122 -0.00027 0.00000 0.00648 0.00651 1.51773 A16 2.11714 0.00003 0.00000 -0.00381 -0.00448 2.11266 A17 2.05386 0.00177 0.00000 0.03853 0.03823 2.09209 A18 2.08867 -0.00185 0.00000 -0.04212 -0.04194 2.04673 A19 1.57571 0.00002 0.00000 -0.00057 0.00155 1.57727 A20 1.62370 -0.00025 0.00000 0.02383 0.02550 1.64920 A21 1.90322 0.00021 0.00000 -0.01187 -0.01652 1.88669 A22 2.00906 -0.00001 0.00000 0.00431 0.00394 2.01300 A23 2.09221 -0.00003 0.00000 0.00491 0.00518 2.09739 A24 2.08949 0.00005 0.00000 -0.01339 -0.01283 2.07665 A25 1.90469 0.00002 0.00000 0.00311 -0.00149 1.90320 A26 1.60091 0.00007 0.00000 0.00796 0.00966 1.61058 A27 1.58236 0.00002 0.00000 -0.02043 -0.01824 1.56412 A28 2.09076 -0.00022 0.00000 -0.01299 -0.01268 2.07809 A29 2.09506 0.00018 0.00000 0.01852 0.01885 2.11391 A30 2.01140 -0.00001 0.00000 -0.00175 -0.00196 2.00944 D1 2.99349 0.00013 0.00000 -0.02023 -0.02088 2.97261 D2 1.02157 -0.00028 0.00000 -0.02704 -0.02830 0.99327 D3 -0.57805 -0.00023 0.00000 -0.01696 -0.01703 -0.59508 D4 0.09005 -0.00014 0.00000 -0.01249 -0.01302 0.07702 D5 -1.88188 -0.00055 0.00000 -0.01930 -0.02044 -1.90232 D6 2.80169 -0.00050 0.00000 -0.00922 -0.00917 2.79252 D7 -0.01521 0.00025 0.00000 -0.03553 -0.03567 -0.05088 D8 -2.92469 0.00073 0.00000 0.00590 0.00741 -2.91728 D9 2.89674 -0.00055 0.00000 -0.05920 -0.06082 2.83592 D10 -0.01275 -0.00007 0.00000 -0.01778 -0.01774 -0.03049 D11 -0.82265 -0.00029 0.00000 0.13678 0.13669 -0.68595 D12 -2.95983 -0.00009 0.00000 0.14671 0.14673 -2.81310 D13 1.31133 -0.00008 0.00000 0.14904 0.14923 1.46056 D14 -3.00431 -0.00027 0.00000 0.12937 0.12922 -2.87510 D15 1.14169 -0.00007 0.00000 0.13930 0.13925 1.28094 D16 -0.87033 -0.00006 0.00000 0.14163 0.14175 -0.72858 D17 1.28355 -0.00037 0.00000 0.13548 0.13523 1.41878 D18 -0.85363 -0.00017 0.00000 0.14541 0.14526 -0.70837 D19 -2.86565 -0.00016 0.00000 0.14774 0.14776 -2.71789 D20 -3.00782 0.00005 0.00000 -0.01204 -0.01140 -3.01922 D21 -0.10288 0.00004 0.00000 -0.04365 -0.04305 -0.14593 D22 -1.03745 0.00024 0.00000 -0.00710 -0.00601 -1.04346 D23 1.86749 0.00023 0.00000 -0.03871 -0.03766 1.82983 D24 0.57852 0.00008 0.00000 0.00652 0.00651 0.58503 D25 -2.79973 0.00007 0.00000 -0.02509 -0.02514 -2.82487 D26 3.07351 -0.00008 0.00000 0.13967 0.13968 -3.07000 D27 -1.19967 -0.00010 0.00000 0.14467 0.14470 -1.05497 D28 0.94569 -0.00010 0.00000 0.13721 0.13705 1.08274 D29 -1.02533 -0.00021 0.00000 0.13650 0.13659 -0.88874 D30 0.98468 -0.00023 0.00000 0.14150 0.14162 1.12629 D31 3.13004 -0.00023 0.00000 0.13405 0.13397 -3.01918 D32 0.97314 -0.00024 0.00000 0.13047 0.13054 1.10367 D33 2.98314 -0.00025 0.00000 0.13547 0.13556 3.11870 D34 -1.15468 -0.00026 0.00000 0.12801 0.12791 -1.02677 D35 -0.06796 0.00012 0.00000 -0.15570 -0.15525 -0.22320 D36 1.74039 0.00011 0.00000 -0.15006 -0.15043 1.58996 D37 -1.85515 -0.00001 0.00000 -0.14113 -0.14036 -1.99551 D38 -1.84451 -0.00003 0.00000 -0.14949 -0.14869 -1.99320 D39 -0.03617 -0.00004 0.00000 -0.14385 -0.14387 -0.18004 D40 2.65148 -0.00016 0.00000 -0.13492 -0.13380 2.51768 D41 1.76740 -0.00003 0.00000 -0.14066 -0.14096 1.62644 D42 -2.70744 -0.00004 0.00000 -0.13501 -0.13613 -2.84358 D43 -0.01980 -0.00016 0.00000 -0.12609 -0.12606 -0.14586 Item Value Threshold Converged? Maximum Force 0.004496 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.297160 0.001800 NO RMS Displacement 0.081530 0.001200 NO Predicted change in Energy=-3.305428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551562 1.163566 -0.383742 2 6 0 -1.219458 0.843531 -0.345439 3 6 0 -2.064323 3.525121 -0.357902 4 6 0 -2.969453 2.501468 -0.419621 5 1 0 -3.251313 0.376092 -0.151226 6 1 0 -4.001709 2.745083 -0.241679 7 1 0 -2.407004 4.540053 -0.273038 8 1 0 -0.914147 -0.169762 -0.162168 9 6 0 -1.124917 3.148557 1.534851 10 1 0 -0.546541 4.046243 1.434259 11 1 0 -2.029997 3.247290 2.098824 12 6 0 -0.508696 1.915544 1.469851 13 1 0 0.516806 1.860438 1.153246 14 1 0 -0.842232 1.098048 2.074463 15 1 0 -0.492332 1.443290 -0.854067 16 1 0 -1.091353 3.425425 -0.796169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370543 0.000000 3 C 2.411433 2.811560 0.000000 4 C 1.402106 2.411791 1.367821 0.000000 5 H 1.078811 2.093956 3.371653 2.160719 0.000000 6 H 2.150420 3.371585 2.091753 1.075437 2.486644 7 H 3.381393 3.883269 1.074579 2.119827 4.250444 8 H 2.123201 1.074042 3.874709 3.380241 2.400088 9 C 3.107491 2.976167 2.146344 2.764235 3.879560 10 H 3.954119 3.725252 2.405633 3.419605 4.826963 11 H 3.282844 3.522705 2.472624 2.789514 3.846832 12 C 2.859122 2.224786 2.889878 3.157330 3.538327 13 H 3.501834 2.508938 3.423004 3.877992 4.254839 14 H 2.994807 2.462317 3.646997 3.565825 3.358361 15 H 2.130699 1.071039 2.655438 2.728481 3.040538 16 H 2.723658 2.624071 1.071769 2.126675 3.792073 6 7 8 9 10 6 H 0.000000 7 H 2.401246 0.000000 8 H 4.246844 4.941990 0.000000 9 C 3.405111 2.616958 3.733033 0.000000 10 H 4.054623 2.572942 4.523097 1.072603 0.000000 11 H 3.101260 2.727471 4.246581 1.070974 1.811247 12 C 3.977262 3.678218 2.678876 1.379955 2.131333 13 H 4.810966 4.214651 2.810632 2.121350 2.446920 14 H 4.249651 4.450469 2.571971 2.139084 3.031361 15 H 3.792810 3.686937 1.805156 3.002503 3.466228 16 H 3.039819 1.801944 3.654959 2.347645 2.378454 11 12 13 14 15 11 H 0.000000 12 C 2.117431 0.000000 13 H 3.050194 1.074676 0.000000 14 H 2.455732 1.070094 1.810211 0.000000 15 H 3.786607 2.371473 2.285099 2.969497 0.000000 16 H 3.048569 2.784615 2.972470 3.703954 2.071482 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 1.346836 -0.597566 -0.314862 2 6 0 0.541614 -1.403075 0.447477 3 6 0 0.287249 1.395639 0.533322 4 6 0 1.237955 0.798715 -0.248199 5 1 0 1.887757 -1.067992 -1.121048 6 1 0 1.720366 1.409564 -0.990296 7 1 0 0.144401 2.459633 0.486075 8 1 0 0.524005 -2.463306 0.276699 9 6 0 -1.518651 0.604717 -0.315184 10 1 0 -2.104154 1.217302 0.342389 11 1 0 -1.341376 1.015981 -1.288026 12 6 0 -1.502880 -0.765889 -0.155609 13 1 0 -1.942976 -1.193907 0.726460 14 1 0 -1.449882 -1.420446 -1.000504 15 1 0 0.230043 -1.104034 1.427591 16 1 0 -0.020926 0.951950 1.458988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4666470 3.6665030 2.3790184 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 228.1516163381 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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 -0.001711 0.003151 -0.025197 Ang= -2.92 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=4724194. 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) = -231.601282712 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0019 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 -0.002134495 0.004438590 0.002207524 2 6 0.005062644 0.003328306 0.003037269 3 6 0.008187528 0.004547261 -0.000362579 4 6 -0.004683014 -0.011826212 0.002929967 5 1 -0.002403486 0.005998427 -0.002236301 6 1 -0.000566791 -0.004327865 -0.001397482 7 1 -0.000605188 -0.000252987 0.000310863 8 1 -0.000327192 -0.000202800 -0.000865610 9 6 -0.002521354 -0.002427297 -0.001258288 10 1 0.000492973 0.000400746 -0.001276014 11 1 0.001325201 0.001476849 0.002668278 12 6 0.001004868 -0.002032124 -0.003866327 13 1 0.000757257 0.000161018 0.003273038 14 1 -0.001778929 0.000380087 -0.000116727 15 1 -0.000646257 -0.000492346 -0.001362280 16 1 -0.001163765 0.000830347 -0.001685331 ------------------------------------------------------------------- Cartesian Forces: Max 0.011826212 RMS 0.003134200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011181198 RMS 0.002025572 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09547 0.00127 0.00960 0.01343 0.02038 Eigenvalues --- 0.02073 0.02157 0.02702 0.03394 0.03531 Eigenvalues --- 0.04144 0.04358 0.04713 0.05063 0.05256 Eigenvalues --- 0.05743 0.05805 0.06155 0.06980 0.07324 Eigenvalues --- 0.09099 0.10271 0.11943 0.13465 0.14637 Eigenvalues --- 0.15000 0.19922 0.21131 0.28772 0.29403 Eigenvalues --- 0.29704 0.29847 0.29894 0.30345 0.35541 Eigenvalues --- 0.36509 0.39846 0.39896 0.40972 0.40997 Eigenvalues --- 0.41715 0.88505 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D3 D24 1 -0.59433 -0.58966 -0.20161 -0.19415 0.16771 D6 D42 R1 D40 D25 1 -0.15778 0.13316 0.12075 -0.11871 0.11355 RFO step: Lambda0=3.137909255D-04 Lambda=-2.80145327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05087845 RMS(Int)= 0.00131675 Iteration 2 RMS(Cart)= 0.00155346 RMS(Int)= 0.00035949 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00035949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58995 0.00312 0.00000 0.00065 0.00074 2.59069 R2 2.64960 -0.01118 0.00000 -0.01313 -0.01292 2.63667 R3 2.03866 -0.00330 0.00000 -0.00814 -0.00814 2.03052 R4 2.02964 -0.00005 0.00000 0.00060 0.00060 2.03025 R5 4.20424 -0.00179 0.00000 -0.00401 -0.00412 4.20012 R6 2.02397 -0.00007 0.00000 -0.00053 -0.00053 2.02344 R7 2.58481 0.00772 0.00000 0.00765 0.00778 2.59259 R8 2.03066 -0.00002 0.00000 -0.00045 -0.00045 2.03021 R9 4.05600 0.00034 0.00000 0.09719 0.09716 4.15317 R10 2.02535 -0.00044 0.00000 -0.00186 -0.00186 2.02349 R11 2.03228 -0.00067 0.00000 -0.00163 -0.00163 2.03065 R12 2.02693 0.00072 0.00000 0.00238 0.00238 2.02931 R13 2.02385 0.00042 0.00000 0.00033 0.00033 2.02418 R14 2.60774 0.00009 0.00000 -0.00430 -0.00450 2.60324 R15 2.03084 -0.00025 0.00000 -0.00140 -0.00140 2.02945 R16 2.02219 0.00020 0.00000 0.00130 0.00130 2.02349 A1 2.10973 0.00225 0.00000 0.01281 0.01260 2.12233 A2 2.04201 0.00471 0.00000 0.03313 0.03319 2.07520 A3 2.10449 -0.00674 0.00000 -0.04056 -0.04076 2.06373 A4 2.09597 -0.00044 0.00000 -0.00792 -0.00782 2.08814 A5 1.79343 0.00008 0.00000 -0.00850 -0.00913 1.78430 A6 2.11277 -0.00018 0.00000 0.00193 0.00196 2.11472 A7 1.79728 0.00025 0.00000 0.00834 0.00882 1.80610 A8 2.00023 0.00004 0.00000 0.00073 0.00059 2.00081 A9 1.47140 0.00117 0.00000 0.01558 0.01553 1.48693 A10 2.09368 0.00025 0.00000 0.00281 0.00288 2.09656 A11 1.77023 -0.00113 0.00000 -0.01425 -0.01495 1.75528 A12 2.10908 -0.00049 0.00000 -0.00382 -0.00384 2.10524 A13 1.80867 0.00036 0.00000 0.00176 0.00222 1.81089 A14 1.99287 -0.00012 0.00000 0.00674 0.00670 1.99957 A15 1.51773 0.00166 0.00000 0.00019 0.00020 1.51793 A16 2.11266 -0.00088 0.00000 0.00168 0.00142 2.11408 A17 2.09209 -0.00401 0.00000 -0.02362 -0.02386 2.06822 A18 2.04673 0.00512 0.00000 0.02979 0.02974 2.07646 A19 1.57727 -0.00025 0.00000 -0.00892 -0.00822 1.56904 A20 1.64920 0.00051 0.00000 -0.01647 -0.01596 1.63324 A21 1.88669 0.00054 0.00000 0.01539 0.01381 1.90051 A22 2.01300 -0.00024 0.00000 -0.00598 -0.00620 2.00679 A23 2.09739 -0.00003 0.00000 -0.00161 -0.00150 2.09590 A24 2.07665 -0.00012 0.00000 0.01101 0.01124 2.08790 A25 1.90320 -0.00106 0.00000 -0.00105 -0.00267 1.90053 A26 1.61058 0.00131 0.00000 0.00319 0.00378 1.61436 A27 1.56412 0.00078 0.00000 0.01176 0.01251 1.57664 A28 2.07809 0.00028 0.00000 0.00645 0.00656 2.08464 A29 2.11391 -0.00087 0.00000 -0.01514 -0.01503 2.09887 A30 2.00944 0.00021 0.00000 0.00314 0.00299 2.01243 D1 2.97261 0.00072 0.00000 0.02149 0.02139 2.99400 D2 0.99327 0.00057 0.00000 0.02113 0.02078 1.01404 D3 -0.59508 -0.00084 0.00000 0.00726 0.00736 -0.58771 D4 0.07702 0.00069 0.00000 0.00313 0.00282 0.07984 D5 -1.90232 0.00054 0.00000 0.00278 0.00220 -1.90012 D6 2.79252 -0.00087 0.00000 -0.01109 -0.01121 2.78131 D7 -0.05088 0.00076 0.00000 0.03216 0.03212 -0.01876 D8 -2.91728 -0.00104 0.00000 -0.00580 -0.00502 -2.92230 D9 2.83592 0.00245 0.00000 0.06183 0.06092 2.89684 D10 -0.03049 0.00065 0.00000 0.02388 0.02378 -0.00670 D11 -0.68595 0.00016 0.00000 -0.07916 -0.07919 -0.76515 D12 -2.81310 -0.00043 0.00000 -0.08729 -0.08727 -2.90037 D13 1.46056 -0.00069 0.00000 -0.09095 -0.09091 1.36965 D14 -2.87510 0.00050 0.00000 -0.07023 -0.07026 -2.94535 D15 1.28094 -0.00009 0.00000 -0.07836 -0.07833 1.20261 D16 -0.72858 -0.00035 0.00000 -0.08202 -0.08198 -0.81056 D17 1.41878 0.00022 0.00000 -0.07416 -0.07426 1.34452 D18 -0.70837 -0.00037 0.00000 -0.08229 -0.08233 -0.79070 D19 -2.71789 -0.00063 0.00000 -0.08595 -0.08598 -2.80387 D20 -3.01922 -0.00003 0.00000 0.00592 0.00605 -3.01316 D21 -0.14593 0.00037 0.00000 0.03493 0.03521 -0.11072 D22 -1.04346 -0.00027 0.00000 -0.00075 -0.00051 -1.04397 D23 1.82983 0.00013 0.00000 0.02826 0.02865 1.85847 D24 0.58503 0.00090 0.00000 -0.01012 -0.01020 0.57483 D25 -2.82487 0.00130 0.00000 0.01889 0.01896 -2.80592 D26 -3.07000 -0.00039 0.00000 -0.07767 -0.07768 3.13551 D27 -1.05497 -0.00064 0.00000 -0.08521 -0.08512 -1.14009 D28 1.08274 -0.00038 0.00000 -0.07573 -0.07574 1.00700 D29 -0.88874 -0.00046 0.00000 -0.08004 -0.08006 -0.96880 D30 1.12629 -0.00071 0.00000 -0.08759 -0.08750 1.03879 D31 -3.01918 -0.00045 0.00000 -0.07811 -0.07812 -3.09730 D32 1.10367 -0.00017 0.00000 -0.07296 -0.07299 1.03068 D33 3.11870 -0.00041 0.00000 -0.08051 -0.08044 3.03827 D34 -1.02677 -0.00016 0.00000 -0.07103 -0.07105 -1.09782 D35 -0.22320 0.00018 0.00000 0.08851 0.08862 -0.13458 D36 1.58996 0.00126 0.00000 0.09498 0.09482 1.68478 D37 -1.99551 0.00034 0.00000 0.08160 0.08184 -1.91366 D38 -1.99320 0.00014 0.00000 0.09017 0.09043 -1.90278 D39 -0.18004 0.00121 0.00000 0.09663 0.09662 -0.08342 D40 2.51768 0.00030 0.00000 0.08326 0.08365 2.60133 D41 1.62644 0.00111 0.00000 0.08377 0.08368 1.71012 D42 -2.84358 0.00219 0.00000 0.09023 0.08988 -2.75370 D43 -0.14586 0.00127 0.00000 0.07686 0.07690 -0.06896 Item Value Threshold Converged? Maximum Force 0.011181 0.000450 NO RMS Force 0.002026 0.000300 NO Maximum Displacement 0.168561 0.001800 NO RMS Displacement 0.050774 0.001200 NO Predicted change in Energy=-1.532232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532430 1.166338 -0.385176 2 6 0 -1.196120 0.861936 -0.352329 3 6 0 -2.098011 3.536839 -0.374652 4 6 0 -2.981025 2.487342 -0.407155 5 1 0 -3.247012 0.390000 -0.182134 6 1 0 -4.023055 2.678057 -0.226856 7 1 0 -2.460124 4.543206 -0.273106 8 1 0 -0.886497 -0.155328 -0.198854 9 6 0 -1.083542 3.151122 1.536428 10 1 0 -0.469375 4.018612 1.383330 11 1 0 -1.967922 3.319693 2.116784 12 6 0 -0.523586 1.893070 1.498195 13 1 0 0.512749 1.784212 1.238388 14 1 0 -0.931431 1.102623 2.094377 15 1 0 -0.475135 1.477769 -0.849779 16 1 0 -1.135715 3.454497 -0.837017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370935 0.000000 3 C 2.410000 2.822943 0.000000 4 C 1.395268 2.414712 1.371938 0.000000 5 H 1.074502 2.111361 3.355572 2.126083 0.000000 6 H 2.128925 3.362380 2.113089 1.074573 2.416495 7 H 3.379501 3.893036 1.074343 2.125061 4.228072 8 H 2.119107 1.074359 3.889829 3.378482 2.422745 9 C 3.119488 2.969924 2.197761 2.796168 3.906130 10 H 3.939451 3.674952 2.444394 3.443691 4.830401 11 H 3.348941 3.568300 2.504262 2.844196 3.937537 12 C 2.847925 2.222605 2.947600 3.165836 3.535502 13 H 3.505829 2.510220 3.534072 3.925386 4.254117 14 H 2.952192 2.472723 3.658199 3.517946 3.324493 15 H 2.131973 1.070760 2.664440 2.737634 3.051605 16 H 2.718574 2.638170 1.070782 2.127285 3.778570 6 7 8 9 10 6 H 0.000000 7 H 2.433860 0.000000 8 H 4.226920 4.955607 0.000000 9 C 3.460303 2.665950 3.739337 0.000000 10 H 4.125340 2.642359 4.483199 1.073862 0.000000 11 H 3.182439 2.729619 4.313633 1.071148 1.808891 12 C 3.979735 3.729733 2.684700 1.377573 2.129334 13 H 4.849682 4.328353 2.790227 2.122596 2.445020 14 H 4.174716 4.447414 2.615983 2.128566 3.036787 15 H 3.796902 3.697248 1.805527 2.977289 3.382705 16 H 3.051539 1.804811 3.674262 2.393324 2.385828 11 12 13 14 15 11 H 0.000000 12 C 2.122266 0.000000 13 H 3.046804 1.073936 0.000000 14 H 2.447492 1.070784 1.811887 0.000000 15 H 3.797577 2.384911 2.330292 3.002831 0.000000 16 H 3.071755 2.875060 3.132825 3.763790 2.084222 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 1.291246 -0.691561 -0.307901 2 6 0 0.434234 -1.426095 0.470206 3 6 0 0.420000 1.396325 0.522620 4 6 0 1.293987 0.703345 -0.276216 5 1 0 1.821880 -1.183156 -1.102456 6 1 0 1.830598 1.232571 -1.042162 7 1 0 0.353840 2.466049 0.448271 8 1 0 0.361704 -2.487995 0.324069 9 6 0 -1.502170 0.696716 -0.281099 10 1 0 -2.021159 1.307941 0.433208 11 1 0 -1.344854 1.153037 -1.237332 12 6 0 -1.553852 -0.676312 -0.181957 13 1 0 -2.051079 -1.126663 0.656666 14 1 0 -1.500867 -1.283216 -1.062547 15 1 0 0.142050 -1.088449 1.443423 16 1 0 0.107219 0.995371 1.464946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421535 3.6239842 2.3585430 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 227.5166932664 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= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999391 0.002263 -0.002968 0.034702 Ang= 4.00 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=4724180. 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) = -231.602789475 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0019 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 0.000117870 0.000884916 -0.000568154 2 6 -0.000495396 -0.000212942 0.000830873 3 6 -0.001041232 -0.000902018 0.000489958 4 6 0.001591643 -0.000467692 0.000112604 5 1 0.000087663 -0.000017366 0.000100615 6 1 0.000148419 -0.000178588 -0.000199018 7 1 -0.000311803 -0.000149832 0.000413094 8 1 0.000360080 0.000119645 -0.000159418 9 6 0.000974150 -0.000307821 -0.000133832 10 1 0.000236281 -0.000426293 -0.000787465 11 1 0.000271427 0.000313022 0.000214287 12 6 -0.001277087 0.000962295 -0.000631763 13 1 0.000126192 -0.000306131 0.000700173 14 1 -0.000487441 0.000095198 -0.000460288 15 1 -0.000471814 0.000299976 -0.000135976 16 1 0.000171051 0.000293629 0.000214309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591643 RMS 0.000544263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298607 RMS 0.000318347 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09428 0.00009 0.00981 0.01334 0.01991 Eigenvalues --- 0.02076 0.02164 0.02732 0.03413 0.03575 Eigenvalues --- 0.04144 0.04370 0.04760 0.05117 0.05292 Eigenvalues --- 0.05738 0.05816 0.06160 0.06987 0.07333 Eigenvalues --- 0.09105 0.10284 0.11955 0.13600 0.14743 Eigenvalues --- 0.15008 0.19997 0.21121 0.28774 0.29403 Eigenvalues --- 0.29705 0.29852 0.29913 0.30345 0.35651 Eigenvalues --- 0.36529 0.39852 0.39897 0.40974 0.41040 Eigenvalues --- 0.41893 0.88650 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 -0.59323 -0.58731 -0.19987 -0.19479 0.17013 D6 D42 R1 D40 D25 1 -0.15886 0.13850 0.12221 -0.11814 0.11435 RFO step: Lambda0=4.489482159D-06 Lambda=-1.50628555D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10044147 RMS(Int)= 0.00658592 Iteration 2 RMS(Cart)= 0.00795430 RMS(Int)= 0.00199526 Iteration 3 RMS(Cart)= 0.00003191 RMS(Int)= 0.00199505 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00199505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59069 -0.00087 0.00000 -0.01299 -0.01267 2.57803 R2 2.63667 -0.00118 0.00000 -0.00648 -0.00580 2.63087 R3 2.03052 -0.00003 0.00000 0.00271 0.00271 2.03323 R4 2.03025 -0.00003 0.00000 -0.00089 -0.00089 2.02935 R5 4.20012 -0.00040 0.00000 -0.01491 -0.01475 4.18537 R6 2.02344 -0.00008 0.00000 0.00003 0.00003 2.02347 R7 2.59259 -0.00098 0.00000 -0.02157 -0.02117 2.57141 R8 2.03021 0.00000 0.00000 -0.00026 -0.00026 2.02995 R9 4.15317 -0.00067 0.00000 -0.00664 -0.00725 4.14591 R10 2.02349 0.00004 0.00000 0.00082 0.00082 2.02431 R11 2.03065 -0.00021 0.00000 -0.00075 -0.00075 2.02990 R12 2.02931 -0.00010 0.00000 -0.00297 -0.00297 2.02634 R13 2.02418 -0.00006 0.00000 -0.00215 -0.00215 2.02203 R14 2.60324 -0.00130 0.00000 -0.01044 -0.01113 2.59210 R15 2.02945 -0.00002 0.00000 0.00010 0.00010 2.02954 R16 2.02349 -0.00014 0.00000 -0.00204 -0.00204 2.02145 A1 2.12233 -0.00009 0.00000 -0.00577 -0.00629 2.11603 A2 2.07520 -0.00002 0.00000 -0.00731 -0.00758 2.06762 A3 2.06373 0.00008 0.00000 0.00341 0.00268 2.06641 A4 2.08814 0.00013 0.00000 0.01938 0.01939 2.10754 A5 1.78430 0.00005 0.00000 -0.01873 -0.02212 1.76217 A6 2.11472 -0.00023 0.00000 -0.01284 -0.01249 2.10223 A7 1.80610 0.00008 0.00000 -0.00943 -0.00640 1.79970 A8 2.00081 0.00006 0.00000 0.00067 0.00058 2.00139 A9 1.48693 -0.00008 0.00000 0.00930 0.00887 1.49580 A10 2.09656 0.00009 0.00000 -0.00155 -0.00133 2.09523 A11 1.75528 0.00036 0.00000 0.05707 0.05238 1.80766 A12 2.10524 -0.00010 0.00000 0.01178 0.01329 2.11853 A13 1.81089 -0.00026 0.00000 -0.02628 -0.02274 1.78814 A14 1.99957 0.00007 0.00000 -0.00174 -0.00311 1.99645 A15 1.51793 -0.00029 0.00000 -0.05541 -0.05587 1.46205 A16 2.11408 0.00027 0.00000 0.01758 0.01752 2.13160 A17 2.06822 -0.00028 0.00000 -0.01130 -0.01179 2.05644 A18 2.07646 0.00001 0.00000 -0.00883 -0.00871 2.06776 A19 1.56904 0.00014 0.00000 0.03395 0.03790 1.60694 A20 1.63324 0.00006 0.00000 -0.04446 -0.04094 1.59231 A21 1.90051 -0.00033 0.00000 -0.00389 -0.01310 1.88741 A22 2.00679 0.00010 0.00000 0.01908 0.01904 2.02583 A23 2.09590 0.00006 0.00000 -0.01389 -0.01396 2.08194 A24 2.08790 -0.00008 0.00000 0.00274 0.00365 2.09155 A25 1.90053 0.00033 0.00000 0.03068 0.02200 1.92252 A26 1.61436 -0.00010 0.00000 -0.06906 -0.06549 1.54887 A27 1.57664 -0.00018 0.00000 0.02104 0.02421 1.60085 A28 2.08464 0.00002 0.00000 0.01275 0.01321 2.09785 A29 2.09887 -0.00002 0.00000 0.00672 0.00713 2.10600 A30 2.01243 -0.00003 0.00000 -0.01415 -0.01436 1.99807 D1 2.99400 -0.00011 0.00000 -0.01737 -0.01959 2.97441 D2 1.01404 -0.00031 0.00000 -0.00159 -0.00480 1.00924 D3 -0.58771 -0.00020 0.00000 0.00181 0.00079 -0.58693 D4 0.07984 0.00004 0.00000 0.03159 0.03101 0.11086 D5 -1.90012 -0.00016 0.00000 0.04738 0.04580 -1.85432 D6 2.78131 -0.00004 0.00000 0.05078 0.05139 2.83270 D7 -0.01876 0.00001 0.00000 0.02336 0.02363 0.00487 D8 -2.92230 -0.00003 0.00000 0.03686 0.03887 -2.88343 D9 2.89684 -0.00016 0.00000 -0.02664 -0.02823 2.86861 D10 -0.00670 -0.00019 0.00000 -0.01314 -0.01298 -0.01968 D11 -0.76515 -0.00003 0.00000 -0.17990 -0.18081 -0.94596 D12 -2.90037 -0.00009 0.00000 -0.17216 -0.17248 -3.07285 D13 1.36965 -0.00005 0.00000 -0.15719 -0.15697 1.21267 D14 -2.94535 -0.00023 0.00000 -0.18913 -0.19005 -3.13541 D15 1.20261 -0.00029 0.00000 -0.18139 -0.18172 1.02089 D16 -0.81056 -0.00025 0.00000 -0.16642 -0.16622 -0.97678 D17 1.34452 -0.00027 0.00000 -0.19176 -0.19250 1.15201 D18 -0.79070 -0.00034 0.00000 -0.18402 -0.18417 -0.97488 D19 -2.80387 -0.00029 0.00000 -0.16905 -0.16867 -2.97254 D20 -3.01316 0.00010 0.00000 0.02016 0.02270 -2.99046 D21 -0.11072 0.00010 0.00000 0.00629 0.00698 -0.10374 D22 -1.04397 0.00008 0.00000 0.02731 0.03137 -1.01260 D23 1.85847 0.00008 0.00000 0.01344 0.01565 1.87413 D24 0.57483 -0.00006 0.00000 -0.00131 -0.00016 0.57467 D25 -2.80592 -0.00007 0.00000 -0.01518 -0.01588 -2.82179 D26 3.13551 -0.00046 0.00000 -0.21664 -0.21602 2.91949 D27 -1.14009 -0.00035 0.00000 -0.19641 -0.19647 -1.33656 D28 1.00700 -0.00051 0.00000 -0.21451 -0.21331 0.79369 D29 -0.96880 -0.00031 0.00000 -0.20437 -0.20436 -1.17315 D30 1.03879 -0.00020 0.00000 -0.18414 -0.18481 0.85398 D31 -3.09730 -0.00036 0.00000 -0.20223 -0.20165 2.98424 D32 1.03068 -0.00031 0.00000 -0.22115 -0.22013 0.81055 D33 3.03827 -0.00020 0.00000 -0.20092 -0.20058 2.83769 D34 -1.09782 -0.00037 0.00000 -0.21901 -0.21743 -1.31525 D35 -0.13458 0.00029 0.00000 0.22042 0.22062 0.08603 D36 1.68478 0.00040 0.00000 0.16089 0.15971 1.84448 D37 -1.91366 0.00031 0.00000 0.17042 0.17124 -1.74242 D38 -1.90278 0.00031 0.00000 0.18715 0.18865 -1.71413 D39 -0.08342 0.00042 0.00000 0.12762 0.12774 0.04432 D40 2.60133 0.00033 0.00000 0.13715 0.13928 2.74061 D41 1.71012 0.00010 0.00000 0.16313 0.16238 1.87251 D42 -2.75370 0.00021 0.00000 0.10359 0.10147 -2.65223 D43 -0.06896 0.00012 0.00000 0.11312 0.11301 0.04405 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.390234 0.001800 NO RMS Displacement 0.102683 0.001200 NO Predicted change in Energy=-1.460279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501315 1.145413 -0.423182 2 6 0 -1.163448 0.882792 -0.375512 3 6 0 -2.150995 3.527704 -0.340028 4 6 0 -2.981841 2.451890 -0.402574 5 1 0 -3.188922 0.343994 -0.216869 6 1 0 -4.026212 2.598849 -0.198728 7 1 0 -2.554956 4.511059 -0.185940 8 1 0 -0.805297 -0.120230 -0.238005 9 6 0 -1.010207 3.190668 1.503421 10 1 0 -0.301667 3.954839 1.250786 11 1 0 -1.841700 3.499585 2.101845 12 6 0 -0.605692 1.880118 1.521748 13 1 0 0.419711 1.628468 1.325098 14 1 0 -1.137934 1.152875 2.098031 15 1 0 -0.463064 1.548079 -0.837476 16 1 0 -1.184694 3.513884 -0.802171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364232 0.000000 3 C 2.409347 2.823485 0.000000 4 C 1.392197 2.401948 1.360733 0.000000 5 H 1.075937 2.101908 3.350891 2.126169 0.000000 6 H 2.118529 3.342382 2.097421 1.074179 2.405359 7 H 3.374424 3.890572 1.074204 2.114081 4.215127 8 H 2.124292 1.073887 3.889567 3.373459 2.428502 9 C 3.180923 2.979960 2.193923 2.840062 3.976147 10 H 3.941255 3.581198 2.476519 3.489382 4.850613 11 H 3.514681 3.666733 2.461544 2.944436 4.141159 12 C 2.813526 2.214802 2.927236 3.110631 3.472110 13 H 3.438346 2.440185 3.603925 3.903004 4.129137 14 H 2.866248 2.488376 3.551090 3.367560 3.196811 15 H 2.118548 1.070773 2.648675 2.711135 3.043892 16 H 2.736198 2.665545 1.071216 2.125382 3.795749 6 7 8 9 10 6 H 0.000000 7 H 2.412737 0.000000 8 H 4.215356 4.951045 0.000000 9 C 3.513381 2.642655 3.746544 0.000000 10 H 4.220430 2.729628 4.367645 1.072292 0.000000 11 H 3.297886 2.601110 4.433068 1.070010 1.817487 12 C 3.895711 3.692922 2.671697 1.371681 2.114312 13 H 4.798950 4.409219 2.646107 2.125308 2.436783 14 H 3.963344 4.301381 2.681140 2.126611 3.044367 15 H 3.769368 3.685072 1.805476 2.911573 3.190513 16 H 3.045596 1.803252 3.697162 2.334667 2.277896 11 12 13 14 15 11 H 0.000000 12 C 2.118231 0.000000 13 H 3.036181 1.073988 0.000000 14 H 2.449969 1.069704 1.802741 0.000000 15 H 3.787957 2.386740 2.337195 3.037900 0.000000 16 H 2.977443 2.899143 3.264075 3.740016 2.094369 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 1.365916 -0.579656 -0.273248 2 6 0 0.564453 -1.369156 0.498424 3 6 0 0.284211 1.440259 0.471607 4 6 0 1.220698 0.804905 -0.283980 5 1 0 1.932816 -1.040828 -1.062922 6 1 0 1.699309 1.353145 -1.074059 7 1 0 0.106255 2.490935 0.336230 8 1 0 0.576917 -2.437404 0.389226 9 6 0 -1.606567 0.550256 -0.196337 10 1 0 -2.142365 0.971883 0.631287 11 1 0 -1.591226 1.133895 -1.093026 12 6 0 -1.438202 -0.809368 -0.264042 13 1 0 -1.874486 -1.445598 0.483165 14 1 0 -1.251270 -1.289959 -1.201249 15 1 0 0.211683 -1.020982 1.447573 16 1 0 -0.010686 1.061468 1.429238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4779808 3.6354211 2.3583797 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 228.0853210704 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= 5.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998761 -0.001029 0.000826 -0.049755 Ang= -5.71 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=4724224. 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) = -231.602458771 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0015 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 -0.000733429 -0.004049752 0.004414252 2 6 0.004185856 0.000655291 -0.002339952 3 6 0.005548790 0.007675011 -0.003080130 4 6 -0.008368899 -0.001359185 0.000813283 5 1 -0.000470786 0.001102169 -0.001853075 6 1 -0.000758751 -0.000005052 -0.000778156 7 1 -0.000291586 0.000031137 -0.000558855 8 1 -0.000742822 -0.000404904 -0.000248484 9 6 -0.000932595 -0.004163689 0.001621117 10 1 -0.000218682 0.001673100 0.000816021 11 1 -0.000264898 0.001133562 0.000035050 12 6 0.004894592 -0.003307255 0.001868989 13 1 0.000196295 0.001103116 0.000182676 14 1 -0.001134003 0.000563911 0.001257427 15 1 0.000595392 -0.000327257 -0.000213834 16 1 -0.001504473 -0.000320204 -0.001936329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008368899 RMS 0.002557647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007045514 RMS 0.001454143 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09247 0.00230 0.01085 0.01258 0.01710 Eigenvalues --- 0.02129 0.02300 0.02819 0.03285 0.03687 Eigenvalues --- 0.04139 0.04336 0.04889 0.05202 0.05595 Eigenvalues --- 0.05756 0.06150 0.06533 0.07092 0.07370 Eigenvalues --- 0.09177 0.10319 0.11949 0.13517 0.14670 Eigenvalues --- 0.15054 0.19901 0.21200 0.28774 0.29403 Eigenvalues --- 0.29706 0.29852 0.29972 0.30346 0.35963 Eigenvalues --- 0.36555 0.39850 0.39899 0.40975 0.41087 Eigenvalues --- 0.42749 0.88250 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D24 D3 1 0.61476 0.54340 0.18981 -0.18008 0.17752 D6 D42 D25 D40 R1 1 0.16538 -0.15315 -0.13729 0.13616 -0.12568 RFO step: Lambda0=2.997949538D-05 Lambda=-1.41288567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02808548 RMS(Int)= 0.00045602 Iteration 2 RMS(Cart)= 0.00056333 RMS(Int)= 0.00019455 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57803 0.00462 0.00000 0.01088 0.01086 2.58888 R2 2.63087 0.00425 0.00000 0.00388 0.00384 2.63471 R3 2.03323 -0.00088 0.00000 -0.00310 -0.00310 2.03013 R4 2.02935 0.00010 0.00000 0.00070 0.00070 2.03005 R5 4.18537 0.00184 0.00000 -0.01106 -0.01100 4.17436 R6 2.02347 0.00028 0.00000 0.00003 0.00003 2.02349 R7 2.57141 0.00705 0.00000 0.01778 0.01777 2.58918 R8 2.02995 0.00006 0.00000 0.00010 0.00010 2.03005 R9 4.14591 0.00451 0.00000 0.03537 0.03534 4.18126 R10 2.02431 -0.00052 0.00000 -0.00084 -0.00084 2.02347 R11 2.02990 0.00059 0.00000 0.00064 0.00064 2.03055 R12 2.02634 0.00086 0.00000 0.00298 0.00298 2.02932 R13 2.02203 0.00055 0.00000 0.00141 0.00141 2.02344 R14 2.59210 0.00231 0.00000 0.00706 0.00710 2.59920 R15 2.02954 -0.00010 0.00000 -0.00065 -0.00065 2.02889 R16 2.02145 0.00086 0.00000 0.00239 0.00239 2.02383 A1 2.11603 0.00140 0.00000 0.00483 0.00480 2.12083 A2 2.06762 0.00034 0.00000 0.00826 0.00791 2.07554 A3 2.06641 -0.00145 0.00000 -0.00330 -0.00371 2.06270 A4 2.10754 -0.00066 0.00000 -0.01258 -0.01272 2.09482 A5 1.76217 -0.00029 0.00000 0.00919 0.00895 1.77112 A6 2.10223 0.00057 0.00000 0.00508 0.00514 2.10737 A7 1.79970 0.00006 0.00000 0.00489 0.00520 1.80490 A8 2.00139 -0.00003 0.00000 0.00047 0.00041 2.00180 A9 1.49580 0.00068 0.00000 0.00497 0.00487 1.50067 A10 2.09523 -0.00025 0.00000 -0.00224 -0.00229 2.09294 A11 1.80766 -0.00239 0.00000 -0.02954 -0.02980 1.77786 A12 2.11853 -0.00019 0.00000 -0.01010 -0.00970 2.10883 A13 1.78814 0.00174 0.00000 0.01582 0.01604 1.80419 A14 1.99645 0.00008 0.00000 0.00603 0.00557 2.00202 A15 1.46205 0.00182 0.00000 0.03298 0.03274 1.49479 A16 2.13160 -0.00187 0.00000 -0.00987 -0.00967 2.12193 A17 2.05644 0.00054 0.00000 0.00644 0.00623 2.06266 A18 2.06776 0.00140 0.00000 0.00699 0.00687 2.07462 A19 1.60694 -0.00124 0.00000 -0.01641 -0.01625 1.59069 A20 1.59231 -0.00156 0.00000 -0.00051 -0.00044 1.59186 A21 1.88741 0.00320 0.00000 0.02083 0.02022 1.90763 A22 2.02583 -0.00068 0.00000 -0.01591 -0.01597 2.00986 A23 2.08194 -0.00032 0.00000 0.00722 0.00720 2.08914 A24 2.09155 0.00071 0.00000 0.00541 0.00551 2.09706 A25 1.92252 -0.00191 0.00000 -0.01905 -0.01957 1.90296 A26 1.54887 0.00125 0.00000 0.03315 0.03335 1.58223 A27 1.60085 0.00132 0.00000 0.00687 0.00685 1.60770 A28 2.09785 -0.00020 0.00000 -0.00634 -0.00629 2.09156 A29 2.10600 -0.00067 0.00000 -0.01328 -0.01318 2.09282 A30 1.99807 0.00072 0.00000 0.01296 0.01266 2.01073 D1 2.97441 0.00087 0.00000 0.02585 0.02564 3.00006 D2 1.00924 0.00130 0.00000 0.01882 0.01859 1.02783 D3 -0.58693 0.00055 0.00000 0.00645 0.00637 -0.58056 D4 0.11086 -0.00008 0.00000 -0.01381 -0.01394 0.09692 D5 -1.85432 0.00035 0.00000 -0.02084 -0.02099 -1.87531 D6 2.83270 -0.00040 0.00000 -0.03321 -0.03321 2.79949 D7 0.00487 0.00058 0.00000 -0.00152 -0.00138 0.00349 D8 -2.88343 0.00005 0.00000 -0.01879 -0.01847 -2.90190 D9 2.86861 0.00181 0.00000 0.03989 0.03970 2.90832 D10 -0.01968 0.00127 0.00000 0.02263 0.02261 0.00293 D11 -0.94596 -0.00027 0.00000 0.03794 0.03765 -0.90831 D12 -3.07285 -0.00019 0.00000 0.03479 0.03480 -3.03804 D13 1.21267 -0.00093 0.00000 0.02113 0.02092 1.23359 D14 -3.13541 0.00055 0.00000 0.04595 0.04575 -3.08965 D15 1.02089 0.00063 0.00000 0.04280 0.04291 1.06380 D16 -0.97678 -0.00011 0.00000 0.02914 0.02902 -0.94775 D17 1.15201 0.00043 0.00000 0.04426 0.04409 1.19610 D18 -0.97488 0.00051 0.00000 0.04111 0.04124 -0.93363 D19 -2.97254 -0.00023 0.00000 0.02745 0.02736 -2.94518 D20 -2.99046 0.00006 0.00000 -0.00391 -0.00370 -2.99416 D21 -0.10374 0.00048 0.00000 0.01336 0.01339 -0.09034 D22 -1.01260 0.00037 0.00000 -0.00675 -0.00629 -1.01889 D23 1.87413 0.00079 0.00000 0.01052 0.01081 1.88493 D24 0.57467 0.00103 0.00000 0.01208 0.01226 0.58693 D25 -2.82179 0.00145 0.00000 0.02935 0.02936 -2.79244 D26 2.91949 0.00099 0.00000 0.06298 0.06300 2.98249 D27 -1.33656 0.00018 0.00000 0.04633 0.04639 -1.29017 D28 0.79369 0.00105 0.00000 0.05675 0.05702 0.85071 D29 -1.17315 0.00044 0.00000 0.05455 0.05435 -1.11880 D30 0.85398 -0.00037 0.00000 0.03790 0.03774 0.89173 D31 2.98424 0.00050 0.00000 0.04832 0.04838 3.03261 D32 0.81055 0.00083 0.00000 0.06675 0.06695 0.87750 D33 2.83769 0.00002 0.00000 0.05010 0.05034 2.88802 D34 -1.31525 0.00089 0.00000 0.06052 0.06097 -1.25428 D35 0.08603 -0.00021 0.00000 -0.05409 -0.05404 0.03199 D36 1.84448 0.00000 0.00000 -0.02819 -0.02830 1.81619 D37 -1.74242 -0.00018 0.00000 -0.04225 -0.04231 -1.78473 D38 -1.71413 -0.00060 0.00000 -0.05073 -0.05060 -1.76472 D39 0.04432 -0.00040 0.00000 -0.02484 -0.02485 0.01948 D40 2.74061 -0.00058 0.00000 -0.03890 -0.03886 2.70174 D41 1.87251 0.00029 0.00000 -0.03851 -0.03843 1.83408 D42 -2.65223 0.00050 0.00000 -0.01261 -0.01268 -2.66491 D43 0.04405 0.00032 0.00000 -0.02667 -0.02670 0.01735 Item Value Threshold Converged? Maximum Force 0.007046 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.097390 0.001800 NO RMS Displacement 0.028070 0.001200 NO Predicted change in Energy=-7.376531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508662 1.154762 -0.403142 2 6 0 -1.165953 0.885643 -0.363819 3 6 0 -2.142933 3.539331 -0.359838 4 6 0 -2.990114 2.463221 -0.399161 5 1 0 -3.203983 0.357685 -0.215227 6 1 0 -4.035558 2.618689 -0.205589 7 1 0 -2.538974 4.528209 -0.220916 8 1 0 -0.823738 -0.124663 -0.236559 9 6 0 -1.023425 3.168757 1.512349 10 1 0 -0.339163 3.964841 1.286008 11 1 0 -1.871392 3.451255 2.101981 12 6 0 -0.575820 1.868244 1.524520 13 1 0 0.457918 1.657215 1.325625 14 1 0 -1.086397 1.133231 2.112770 15 1 0 -0.462450 1.540082 -0.836448 16 1 0 -1.187587 3.503486 -0.842110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369978 0.000000 3 C 2.412840 2.827819 0.000000 4 C 1.394230 2.411963 1.370136 0.000000 5 H 1.074297 2.110541 3.357023 2.124348 0.000000 6 H 2.124504 3.356056 2.110308 1.074519 2.409096 7 H 3.378501 3.895368 1.074257 2.121197 4.223214 8 H 2.122180 1.074256 3.896194 3.378872 2.428720 9 C 3.151382 2.958535 2.212625 2.831876 3.954930 10 H 3.931475 3.589843 2.478600 3.481696 4.844840 11 H 3.457692 3.627696 2.478315 2.912639 4.088450 12 C 2.821491 2.208978 2.966341 3.143781 3.495103 13 H 3.470114 2.467084 3.625958 3.938713 4.180015 14 H 2.890175 2.490205 3.608237 3.420937 3.241174 15 H 2.126784 1.070787 2.654840 2.726260 3.049587 16 H 2.730281 2.661265 1.070774 2.127782 3.788785 6 7 8 9 10 6 H 0.000000 7 H 2.426163 0.000000 8 H 4.224065 4.958982 0.000000 9 C 3.510959 2.673800 3.734323 0.000000 10 H 4.207176 2.725321 4.390566 1.073869 0.000000 11 H 3.271339 2.646006 4.399266 1.070757 1.810334 12 C 3.940333 3.738440 2.671056 1.375438 2.123349 13 H 4.843591 4.428968 2.694096 2.124618 2.441729 14 H 4.034714 4.368288 2.677804 2.123166 3.043009 15 H 3.785297 3.690493 1.806038 2.912752 3.224822 16 H 3.049420 1.806153 3.696288 2.383794 2.336999 11 12 13 14 15 11 H 0.000000 12 C 2.125533 0.000000 13 H 3.040887 1.073642 0.000000 14 H 2.447359 1.070967 1.810819 0.000000 15 H 3.777839 2.386359 2.352733 3.041829 0.000000 16 H 3.022911 2.940954 3.288689 3.789414 2.093039 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 1.293057 -0.702122 -0.285227 2 6 0 0.422222 -1.411434 0.499224 3 6 0 0.433573 1.416333 0.486289 4 6 0 1.297070 0.692081 -0.292881 5 1 0 1.827889 -1.215339 -1.062836 6 1 0 1.832659 1.193706 -1.077807 7 1 0 0.364039 2.481070 0.361678 8 1 0 0.348637 -2.477795 0.392052 9 6 0 -1.533817 0.689098 -0.218135 10 1 0 -2.034244 1.205104 0.579679 11 1 0 -1.437898 1.243452 -1.129184 12 6 0 -1.528063 -0.686116 -0.242319 13 1 0 -2.038476 -1.236024 0.525658 14 1 0 -1.411396 -1.203375 -1.172804 15 1 0 0.114308 -1.035406 1.453360 16 1 0 0.130234 1.057567 1.448490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441046 3.6212476 2.3516178 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 227.5076216227 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998819 0.002449 -0.000860 0.048513 Ang= 5.57 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=4724156. 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) = -231.603182097 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000399315 -0.000437742 0.000264099 2 6 -0.000380591 0.000144431 -0.000414446 3 6 -0.000269032 -0.000532561 -0.000585246 4 6 0.000071641 0.000927844 0.000419344 5 1 -0.000029486 -0.000203542 -0.000085513 6 1 -0.000021212 0.000038315 -0.000077994 7 1 0.000093413 0.000049775 -0.000102508 8 1 -0.000054417 -0.000016092 0.000012851 9 6 0.000065316 0.000151401 0.000178599 10 1 0.000010331 -0.000004465 0.000299112 11 1 -0.000028503 -0.000257043 0.000029492 12 6 -0.000209863 0.000233853 0.000152684 13 1 0.000000331 0.000015069 -0.000155872 14 1 0.000214647 0.000012333 0.000023460 15 1 0.000126399 -0.000086705 0.000046692 16 1 0.000011711 -0.000034870 -0.000004755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927844 RMS 0.000250758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478813 RMS 0.000120132 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09273 0.00182 0.01168 0.01295 0.01887 Eigenvalues --- 0.02101 0.02329 0.02850 0.03271 0.03716 Eigenvalues --- 0.04153 0.04337 0.04920 0.05196 0.05584 Eigenvalues --- 0.05764 0.06149 0.06530 0.07123 0.07375 Eigenvalues --- 0.09171 0.10338 0.11963 0.13603 0.14722 Eigenvalues --- 0.15091 0.19995 0.21198 0.28775 0.29404 Eigenvalues --- 0.29708 0.29863 0.29985 0.30346 0.36117 Eigenvalues --- 0.36552 0.39855 0.39899 0.40976 0.41105 Eigenvalues --- 0.42787 0.88302 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 -0.61578 -0.54690 -0.18696 -0.17861 0.17731 D42 D6 D40 R1 D25 1 0.15809 -0.15423 -0.13470 0.12917 0.12640 RFO step: Lambda0=3.409986370D-06 Lambda=-8.33288213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02083839 RMS(Int)= 0.00024344 Iteration 2 RMS(Cart)= 0.00030407 RMS(Int)= 0.00007539 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58888 -0.00033 0.00000 -0.00060 -0.00056 2.58833 R2 2.63471 0.00048 0.00000 0.00045 0.00051 2.63523 R3 2.03013 0.00016 0.00000 0.00081 0.00081 2.03094 R4 2.03005 0.00000 0.00000 0.00023 0.00023 2.03028 R5 4.17436 0.00016 0.00000 -0.00442 -0.00443 4.16993 R6 2.02349 0.00001 0.00000 0.00009 0.00009 2.02358 R7 2.58918 -0.00047 0.00000 -0.00113 -0.00111 2.58807 R8 2.03005 0.00000 0.00000 0.00007 0.00007 2.03013 R9 4.18126 0.00036 0.00000 -0.00555 -0.00559 4.17566 R10 2.02347 0.00001 0.00000 0.00015 0.00015 2.02362 R11 2.03055 0.00001 0.00000 0.00027 0.00027 2.03082 R12 2.02932 -0.00006 0.00000 -0.00039 -0.00039 2.02893 R13 2.02344 -0.00003 0.00000 0.00024 0.00024 2.02368 R14 2.59920 -0.00014 0.00000 0.00244 0.00238 2.60158 R15 2.02889 0.00003 0.00000 0.00061 0.00061 2.02950 R16 2.02383 -0.00010 0.00000 -0.00066 -0.00066 2.02317 A1 2.12083 -0.00012 0.00000 -0.00268 -0.00276 2.11807 A2 2.07554 -0.00004 0.00000 0.00024 0.00026 2.07580 A3 2.06270 0.00018 0.00000 0.00449 0.00450 2.06721 A4 2.09482 -0.00004 0.00000 -0.00169 -0.00165 2.09317 A5 1.77112 -0.00009 0.00000 0.00259 0.00250 1.77362 A6 2.10737 0.00010 0.00000 0.00198 0.00195 2.10931 A7 1.80490 0.00003 0.00000 0.00102 0.00108 1.80598 A8 2.00180 -0.00004 0.00000 -0.00155 -0.00156 2.00025 A9 1.50067 0.00002 0.00000 -0.00053 -0.00052 1.50015 A10 2.09294 -0.00005 0.00000 0.00060 0.00066 2.09360 A11 1.77786 -0.00006 0.00000 -0.00660 -0.00678 1.77108 A12 2.10883 0.00009 0.00000 0.00103 0.00102 2.10984 A13 1.80419 0.00000 0.00000 0.00281 0.00291 1.80710 A14 2.00202 -0.00004 0.00000 -0.00207 -0.00209 1.99993 A15 1.49479 0.00007 0.00000 0.00535 0.00539 1.50018 A16 2.12193 0.00001 0.00000 -0.00259 -0.00269 2.11924 A17 2.06266 0.00005 0.00000 0.00282 0.00285 2.06551 A18 2.07462 -0.00004 0.00000 0.00165 0.00168 2.07631 A19 1.59069 0.00015 0.00000 0.00189 0.00205 1.59274 A20 1.59186 0.00016 0.00000 0.01543 0.01558 1.60744 A21 1.90763 -0.00019 0.00000 -0.00738 -0.00775 1.89988 A22 2.00986 0.00005 0.00000 0.00188 0.00180 2.01167 A23 2.08914 -0.00005 0.00000 0.00102 0.00107 2.09021 A24 2.09706 -0.00004 0.00000 -0.00674 -0.00672 2.09034 A25 1.90296 0.00014 0.00000 0.00553 0.00518 1.90814 A26 1.58223 -0.00007 0.00000 0.00749 0.00762 1.58984 A27 1.60770 -0.00007 0.00000 -0.00988 -0.00973 1.59797 A28 2.09156 -0.00004 0.00000 -0.00142 -0.00141 2.09014 A29 2.09282 0.00006 0.00000 0.00228 0.00230 2.09512 A30 2.01073 -0.00002 0.00000 -0.00254 -0.00254 2.00819 D1 3.00006 0.00005 0.00000 0.00138 0.00134 3.00139 D2 1.02783 0.00009 0.00000 -0.00095 -0.00102 1.02681 D3 -0.58056 0.00009 0.00000 -0.00234 -0.00235 -0.58291 D4 0.09692 -0.00007 0.00000 -0.00923 -0.00924 0.08768 D5 -1.87531 -0.00003 0.00000 -0.01156 -0.01159 -1.88690 D6 2.79949 -0.00003 0.00000 -0.01295 -0.01293 2.78656 D7 0.00349 0.00000 0.00000 -0.00382 -0.00384 -0.00035 D8 -2.90190 -0.00011 0.00000 -0.01320 -0.01319 -2.91509 D9 2.90832 0.00009 0.00000 0.00616 0.00613 2.91445 D10 0.00293 -0.00002 0.00000 -0.00322 -0.00321 -0.00029 D11 -0.90831 -0.00008 0.00000 0.03238 0.03245 -0.87586 D12 -3.03804 -0.00004 0.00000 0.02956 0.02956 -3.00848 D13 1.23359 -0.00001 0.00000 0.03205 0.03209 1.26568 D14 -3.08965 -0.00001 0.00000 0.03271 0.03275 -3.05691 D15 1.06380 0.00004 0.00000 0.02988 0.02986 1.09366 D16 -0.94775 0.00007 0.00000 0.03238 0.03239 -0.91537 D17 1.19610 0.00003 0.00000 0.03440 0.03444 1.23053 D18 -0.93363 0.00007 0.00000 0.03157 0.03155 -0.90209 D19 -2.94518 0.00010 0.00000 0.03407 0.03407 -2.91111 D20 -2.99416 -0.00010 0.00000 -0.01120 -0.01114 -3.00530 D21 -0.09034 0.00002 0.00000 -0.00161 -0.00159 -0.09193 D22 -1.01889 -0.00017 0.00000 -0.01212 -0.01205 -1.03094 D23 1.88493 -0.00004 0.00000 -0.00253 -0.00250 1.88243 D24 0.58693 -0.00009 0.00000 -0.00952 -0.00952 0.57741 D25 -2.79244 0.00003 0.00000 0.00007 0.00003 -2.79241 D26 2.98249 0.00014 0.00000 0.04354 0.04350 3.02599 D27 -1.29017 0.00020 0.00000 0.04597 0.04597 -1.24421 D28 0.85071 0.00017 0.00000 0.04342 0.04336 0.89407 D29 -1.11880 0.00005 0.00000 0.04251 0.04249 -1.07630 D30 0.89173 0.00011 0.00000 0.04494 0.04496 0.93668 D31 3.03261 0.00009 0.00000 0.04239 0.04235 3.07496 D32 0.87750 0.00003 0.00000 0.04166 0.04166 0.91915 D33 2.88802 0.00009 0.00000 0.04409 0.04412 2.93214 D34 -1.25428 0.00006 0.00000 0.04154 0.04151 -1.21277 D35 0.03199 -0.00005 0.00000 -0.04232 -0.04230 -0.01031 D36 1.81619 -0.00007 0.00000 -0.03000 -0.03003 1.78616 D37 -1.78473 -0.00009 0.00000 -0.03479 -0.03474 -1.81947 D38 -1.76472 -0.00010 0.00000 -0.04027 -0.04023 -1.80495 D39 0.01948 -0.00011 0.00000 -0.02795 -0.02795 -0.00847 D40 2.70174 -0.00013 0.00000 -0.03275 -0.03266 2.66908 D41 1.83408 0.00000 0.00000 -0.03126 -0.03131 1.80277 D42 -2.66491 -0.00002 0.00000 -0.01894 -0.01903 -2.68394 D43 0.01735 -0.00004 0.00000 -0.02374 -0.02374 -0.00639 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.070077 0.001800 NO RMS Displacement 0.020871 0.001200 NO Predicted change in Energy=-4.146898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515553 1.156700 -0.394193 2 6 0 -1.174102 0.882175 -0.359890 3 6 0 -2.130589 3.536339 -0.365400 4 6 0 -2.987884 2.468770 -0.397106 5 1 0 -3.213959 0.361676 -0.206554 6 1 0 -4.033279 2.635137 -0.211707 7 1 0 -2.516986 4.531101 -0.241869 8 1 0 -0.837174 -0.129471 -0.228221 9 6 0 -1.038856 3.167599 1.520012 10 1 0 -0.368593 3.981850 1.318761 11 1 0 -1.896239 3.416926 2.111215 12 6 0 -0.564986 1.875040 1.514258 13 1 0 0.470798 1.688004 1.300786 14 1 0 -1.049314 1.123986 2.103804 15 1 0 -0.468897 1.527792 -0.842120 16 1 0 -1.172617 3.486365 -0.841334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369683 0.000000 3 C 2.410749 2.821256 0.000000 4 C 1.394501 2.410077 1.369549 0.000000 5 H 1.074728 2.110792 3.358185 2.127737 0.000000 6 H 2.126634 3.357041 2.110928 1.074664 2.416596 7 H 3.377838 3.889977 1.074297 2.121097 4.227425 8 H 2.121023 1.074377 3.889718 3.377119 2.427097 9 C 3.144604 2.962344 2.209667 2.821775 3.947823 10 H 3.940193 3.615895 2.477803 3.477685 4.850603 11 H 3.430633 3.612866 2.490542 2.895231 4.054995 12 C 2.821863 2.206634 2.957050 3.142652 3.502645 13 H 3.474699 2.472428 3.599963 3.931274 4.196266 14 H 2.896708 2.478676 3.617398 3.438175 3.256464 15 H 2.127711 1.070833 2.650047 2.725578 3.049448 16 H 2.725941 2.648319 1.070852 2.127918 3.785988 6 7 8 9 10 6 H 0.000000 7 H 2.427907 0.000000 8 H 4.225922 4.954078 0.000000 9 C 3.499848 2.673617 3.737334 0.000000 10 H 4.193553 2.711612 4.417656 1.073665 0.000000 11 H 3.251784 2.676512 4.378528 1.070884 1.811305 12 C 3.947880 3.734829 2.669903 1.376697 2.124956 13 H 4.844730 4.403389 2.711433 2.125163 2.442668 14 H 4.068073 4.389154 2.656031 2.125389 3.040897 15 H 3.785295 3.684405 1.805277 2.931465 3.271371 16 H 3.050313 1.805038 3.682757 2.386516 2.357535 11 12 13 14 15 11 H 0.000000 12 C 2.122735 0.000000 13 H 3.041189 1.073965 0.000000 14 H 2.444362 1.070616 1.809336 0.000000 15 H 3.785277 2.383765 2.345366 3.029590 0.000000 16 H 3.040724 2.917945 3.244009 3.777549 2.081161 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 1.295496 -0.691781 -0.293410 2 6 0 0.433798 -1.409903 0.492598 3 6 0 0.421791 1.411323 0.497354 4 6 0 1.289351 0.702704 -0.290595 5 1 0 1.835548 -1.199700 -1.071486 6 1 0 1.825582 1.216872 -1.067119 7 1 0 0.349023 2.477809 0.390463 8 1 0 0.367168 -2.476224 0.379427 9 6 0 -1.531811 0.683523 -0.235021 10 1 0 -2.048202 1.219206 0.539022 11 1 0 -1.424821 1.209628 -1.161605 12 6 0 -1.525562 -0.693131 -0.225997 13 1 0 -2.030668 -1.223313 0.559609 14 1 0 -1.419933 -1.234662 -1.143496 15 1 0 0.130784 -1.043571 1.452111 16 1 0 0.117142 1.037545 1.453493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4487180 3.6265634 2.3575625 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 227.6135634852 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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000309 0.000001 -0.002913 Ang= -0.34 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=4724156. 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) = -231.603194302 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000704035 0.000471773 -0.000457465 2 6 0.000823562 -0.000274105 0.000325876 3 6 0.000547856 0.000876262 0.000687065 4 6 -0.000673578 -0.001027691 -0.000542191 5 1 0.000044340 0.000348269 0.000232100 6 1 0.000198925 -0.000027381 0.000124506 7 1 -0.000032314 0.000000418 0.000112753 8 1 0.000024391 0.000032278 0.000007165 9 6 -0.000204736 -0.000873984 -0.000174611 10 1 -0.000122992 0.000077943 -0.000288315 11 1 0.000023181 0.000335112 -0.000159565 12 6 0.000447639 -0.000168347 -0.000171459 13 1 -0.000032018 0.000175398 0.000155566 14 1 -0.000174815 0.000088587 0.000177718 15 1 -0.000076132 0.000012450 -0.000016892 16 1 -0.000089274 -0.000046982 -0.000012252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027691 RMS 0.000378013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863207 RMS 0.000191446 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09266 0.00161 0.01165 0.01403 0.01972 Eigenvalues --- 0.02099 0.02389 0.02854 0.03220 0.03743 Eigenvalues --- 0.04147 0.04313 0.04920 0.05191 0.05533 Eigenvalues --- 0.05768 0.06145 0.06481 0.07158 0.07368 Eigenvalues --- 0.09155 0.10340 0.11967 0.13688 0.14845 Eigenvalues --- 0.15095 0.20040 0.21208 0.28775 0.29404 Eigenvalues --- 0.29708 0.29867 0.29990 0.30345 0.36114 Eigenvalues --- 0.36572 0.39857 0.39899 0.40977 0.41129 Eigenvalues --- 0.43218 0.88373 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 0.60922 0.55773 0.18274 0.17594 -0.17401 D6 D42 D40 R1 D25 1 0.16062 -0.14953 0.14140 -0.13107 -0.13081 RFO step: Lambda0=4.314763338D-06 Lambda=-3.87621197D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444856 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58833 0.00086 0.00000 0.00097 0.00097 2.58929 R2 2.63523 -0.00036 0.00000 -0.00008 -0.00008 2.63514 R3 2.03094 -0.00025 0.00000 -0.00076 -0.00076 2.03018 R4 2.03028 -0.00002 0.00000 -0.00026 -0.00026 2.03002 R5 4.16993 -0.00003 0.00000 0.01121 0.01121 4.18114 R6 2.02358 -0.00004 0.00000 -0.00017 -0.00017 2.02341 R7 2.58807 0.00070 0.00000 0.00107 0.00107 2.58914 R8 2.03013 0.00002 0.00000 0.00002 0.00002 2.03015 R9 4.17566 -0.00044 0.00000 -0.00401 -0.00401 4.17165 R10 2.02362 -0.00007 0.00000 -0.00018 -0.00018 2.02344 R11 2.03082 -0.00018 0.00000 -0.00073 -0.00073 2.03009 R12 2.02893 0.00004 0.00000 0.00016 0.00016 2.02909 R13 2.02368 -0.00003 0.00000 -0.00030 -0.00030 2.02338 R14 2.60158 -0.00016 0.00000 -0.00187 -0.00187 2.59971 R15 2.02950 -0.00009 0.00000 -0.00051 -0.00051 2.02899 R16 2.02317 0.00011 0.00000 0.00039 0.00039 2.02356 A1 2.11807 0.00023 0.00000 0.00319 0.00318 2.12125 A2 2.07580 0.00005 0.00000 -0.00045 -0.00046 2.07534 A3 2.06721 -0.00031 0.00000 -0.00424 -0.00425 2.06296 A4 2.09317 0.00009 0.00000 0.00052 0.00052 2.09369 A5 1.77362 0.00000 0.00000 0.00019 0.00020 1.77382 A6 2.10931 -0.00011 0.00000 -0.00038 -0.00039 2.10893 A7 1.80598 -0.00005 0.00000 -0.00094 -0.00094 1.80504 A8 2.00025 0.00001 0.00000 0.00116 0.00116 2.00141 A9 1.50015 0.00004 0.00000 -0.00246 -0.00247 1.49769 A10 2.09360 0.00007 0.00000 0.00048 0.00048 2.09408 A11 1.77108 -0.00005 0.00000 0.00210 0.00210 1.77318 A12 2.10984 -0.00010 0.00000 -0.00146 -0.00146 2.10838 A13 1.80710 0.00005 0.00000 -0.00285 -0.00285 1.80425 A14 1.99993 0.00004 0.00000 0.00103 0.00103 2.00096 A15 1.50018 -0.00004 0.00000 0.00041 0.00042 1.50060 A16 2.11924 -0.00014 0.00000 0.00064 0.00062 2.11986 A17 2.06551 0.00004 0.00000 -0.00125 -0.00125 2.06426 A18 2.07631 0.00006 0.00000 -0.00100 -0.00101 2.07530 A19 1.59274 -0.00035 0.00000 -0.00705 -0.00705 1.58569 A20 1.60744 -0.00037 0.00000 -0.00633 -0.00635 1.60109 A21 1.89988 0.00057 0.00000 0.00740 0.00739 1.90727 A22 2.01167 -0.00010 0.00000 -0.00254 -0.00258 2.00909 A23 2.09021 0.00001 0.00000 0.00036 0.00038 2.09059 A24 2.09034 0.00014 0.00000 0.00433 0.00434 2.09468 A25 1.90814 -0.00033 0.00000 -0.00512 -0.00513 1.90301 A26 1.58984 0.00018 0.00000 0.00000 0.00000 1.58984 A27 1.59797 0.00027 0.00000 0.00289 0.00289 1.60086 A28 2.09014 0.00002 0.00000 -0.00038 -0.00039 2.08976 A29 2.09512 -0.00015 0.00000 -0.00110 -0.00110 2.09402 A30 2.00819 0.00009 0.00000 0.00283 0.00283 2.01102 D1 3.00139 -0.00009 0.00000 -0.00269 -0.00269 2.99870 D2 1.02681 -0.00008 0.00000 -0.00191 -0.00191 1.02491 D3 -0.58291 -0.00011 0.00000 0.00099 0.00099 -0.58192 D4 0.08768 0.00013 0.00000 0.00550 0.00551 0.09319 D5 -1.88690 0.00014 0.00000 0.00629 0.00629 -1.88061 D6 2.78656 0.00011 0.00000 0.00919 0.00919 2.79575 D7 -0.00035 0.00002 0.00000 -0.00165 -0.00165 -0.00200 D8 -2.91509 0.00022 0.00000 0.00662 0.00662 -2.90847 D9 2.91445 -0.00015 0.00000 -0.00933 -0.00933 2.90512 D10 -0.00029 0.00005 0.00000 -0.00106 -0.00106 -0.00134 D11 -0.87586 0.00015 0.00000 0.00108 0.00108 -0.87477 D12 -3.00848 0.00012 0.00000 0.00274 0.00274 -3.00574 D13 1.26568 0.00002 0.00000 -0.00019 -0.00019 1.26549 D14 -3.05691 0.00006 0.00000 0.00081 0.00081 -3.05609 D15 1.09366 0.00004 0.00000 0.00247 0.00247 1.09612 D16 -0.91537 -0.00007 0.00000 -0.00046 -0.00046 -0.91583 D17 1.23053 0.00005 0.00000 0.00021 0.00021 1.23075 D18 -0.90209 0.00002 0.00000 0.00187 0.00187 -0.90022 D19 -2.91111 -0.00009 0.00000 -0.00106 -0.00106 -2.91217 D20 -3.00530 0.00020 0.00000 0.00711 0.00711 -2.99819 D21 -0.09193 -0.00001 0.00000 -0.00124 -0.00124 -0.09317 D22 -1.03094 0.00026 0.00000 0.00528 0.00528 -1.02565 D23 1.88243 0.00005 0.00000 -0.00307 -0.00307 1.87937 D24 0.57741 0.00016 0.00000 0.00672 0.00672 0.58412 D25 -2.79241 -0.00005 0.00000 -0.00163 -0.00163 -2.79404 D26 3.02599 -0.00007 0.00000 -0.00680 -0.00681 3.01918 D27 -1.24421 -0.00020 0.00000 -0.00996 -0.00995 -1.25415 D28 0.89407 -0.00006 0.00000 -0.00603 -0.00603 0.88804 D29 -1.07630 0.00001 0.00000 -0.00654 -0.00655 -1.08286 D30 0.93668 -0.00012 0.00000 -0.00970 -0.00969 0.92700 D31 3.07496 0.00002 0.00000 -0.00577 -0.00577 3.06919 D32 0.91915 0.00004 0.00000 -0.00547 -0.00548 0.91367 D33 2.93214 -0.00009 0.00000 -0.00864 -0.00862 2.92352 D34 -1.21277 0.00005 0.00000 -0.00470 -0.00470 -1.21747 D35 -0.01031 0.00004 0.00000 0.00310 0.00310 -0.00721 D36 1.78616 0.00006 0.00000 -0.00050 -0.00050 1.78566 D37 -1.81947 0.00000 0.00000 0.00350 0.00350 -1.81597 D38 -1.80495 0.00010 0.00000 0.00681 0.00681 -1.79814 D39 -0.00847 0.00012 0.00000 0.00321 0.00321 -0.00526 D40 2.66908 0.00006 0.00000 0.00721 0.00721 2.67629 D41 1.80277 0.00003 0.00000 0.00229 0.00230 1.80506 D42 -2.68394 0.00005 0.00000 -0.00131 -0.00130 -2.68525 D43 -0.00639 -0.00002 0.00000 0.00269 0.00269 -0.00369 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.018599 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-1.726710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514392 1.157375 -0.398893 2 6 0 -1.173117 0.879790 -0.361943 3 6 0 -2.132289 3.538262 -0.362998 4 6 0 -2.988042 2.468925 -0.400582 5 1 0 -3.214175 0.365160 -0.206870 6 1 0 -4.032695 2.632934 -0.211176 7 1 0 -2.519818 4.531657 -0.232122 8 1 0 -0.838190 -0.132203 -0.228939 9 6 0 -1.038111 3.165059 1.517625 10 1 0 -0.369532 3.978927 1.308919 11 1 0 -1.895738 3.420814 2.105436 12 6 0 -0.563458 1.873827 1.518390 13 1 0 0.472189 1.687033 1.305409 14 1 0 -1.049946 1.125281 2.109718 15 1 0 -0.465679 1.525464 -0.840619 16 1 0 -1.175238 3.491683 -0.840913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370195 0.000000 3 C 2.411621 2.826214 0.000000 4 C 1.394457 2.412632 1.370113 0.000000 5 H 1.074325 2.110641 3.356104 2.124732 0.000000 6 H 2.125502 3.357593 2.110501 1.074278 2.410974 7 H 3.378405 3.894431 1.074309 2.121904 4.224035 8 H 2.121685 1.074242 3.894224 3.378933 2.427584 9 C 3.143762 2.962002 2.207544 2.822473 3.943168 10 H 3.934234 3.611396 2.469171 3.472621 4.842409 11 H 3.431844 3.614823 2.482523 2.894710 4.052414 12 C 2.827617 2.212565 2.961621 3.148842 3.504126 13 H 3.479202 2.477647 3.604710 3.936363 4.198049 14 H 2.904955 2.486874 3.620535 3.444300 3.260100 15 H 2.127870 1.070745 2.656514 2.728748 3.049946 16 H 2.727215 2.655447 1.070756 2.127483 3.786082 6 7 8 9 10 6 H 0.000000 7 H 2.427836 0.000000 8 H 4.225064 4.957769 0.000000 9 C 3.498492 2.669206 3.736628 0.000000 10 H 4.188216 2.702600 4.414299 1.073749 0.000000 11 H 3.248697 2.662260 4.380827 1.070728 1.809761 12 C 3.950095 3.735733 2.674470 1.375710 2.124367 13 H 4.846518 4.405450 2.716787 2.123818 2.441574 14 H 4.068950 4.387270 2.663723 2.124008 3.040977 15 H 3.787650 3.691470 1.805761 2.928697 3.263317 16 H 3.049439 1.805566 3.690618 2.384992 2.346987 11 12 13 14 15 11 H 0.000000 12 C 2.124327 0.000000 13 H 3.041894 1.073693 0.000000 14 H 2.446396 1.070822 1.810904 0.000000 15 H 3.783736 2.386596 2.347580 3.034139 0.000000 16 H 3.033994 2.925414 3.252302 3.784413 2.090332 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 1.293553 -0.697769 -0.291045 2 6 0 0.427675 -1.414611 0.492427 3 6 0 0.428270 1.411602 0.494927 4 6 0 1.294960 0.696686 -0.289262 5 1 0 1.827542 -1.204962 -1.073212 6 1 0 1.830625 1.206005 -1.068832 7 1 0 0.357068 2.477624 0.382376 8 1 0 0.355833 -2.480141 0.376323 9 6 0 -1.526933 0.689555 -0.232453 10 1 0 -2.033504 1.227709 0.546465 11 1 0 -1.416890 1.221769 -1.155002 12 6 0 -1.533340 -0.686133 -0.228118 13 1 0 -2.040975 -1.213830 0.557158 14 1 0 -1.431638 -1.224573 -1.148118 15 1 0 0.123314 -1.047958 1.451293 16 1 0 0.123519 1.042374 1.452694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443134 3.6230166 2.3533911 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 227.5310010348 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000129 -0.000065 0.002518 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603205061 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.000300124 -0.000171734 0.000102351 2 6 -0.000378619 0.000137343 -0.000021207 3 6 -0.000117047 -0.000133540 -0.000273623 4 6 0.000344461 0.000204338 0.000144429 5 1 -0.000028652 -0.000173510 -0.000071714 6 1 -0.000142954 -0.000006928 0.000019380 7 1 -0.000037309 -0.000019270 -0.000034663 8 1 0.000010730 -0.000014005 -0.000009251 9 6 0.000126363 0.000250791 0.000145349 10 1 0.000083208 -0.000041377 0.000001483 11 1 0.000016139 -0.000087467 0.000163958 12 6 -0.000268215 0.000162196 -0.000081737 13 1 0.000024699 -0.000080258 0.000026202 14 1 0.000003012 -0.000053652 -0.000120503 15 1 0.000008827 0.000030268 -0.000002781 16 1 0.000055233 -0.000003194 0.000012326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378619 RMS 0.000138322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430054 RMS 0.000085863 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09310 0.00057 0.01141 0.01459 0.02018 Eigenvalues --- 0.02131 0.02450 0.02891 0.03235 0.03790 Eigenvalues --- 0.04140 0.04330 0.05009 0.05182 0.05624 Eigenvalues --- 0.05849 0.06170 0.06492 0.07370 0.07676 Eigenvalues --- 0.09136 0.10379 0.11965 0.13719 0.14888 Eigenvalues --- 0.15258 0.20044 0.21292 0.28783 0.29404 Eigenvalues --- 0.29715 0.29867 0.30224 0.30371 0.36344 Eigenvalues --- 0.36760 0.39860 0.39899 0.40981 0.41147 Eigenvalues --- 0.43347 0.88444 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D6 1 0.61519 0.55057 0.17805 0.17537 0.16533 D24 D40 D42 R1 D25 1 -0.16023 0.15123 -0.15117 -0.13409 -0.12435 RFO step: Lambda0=3.992799439D-07 Lambda=-1.74110841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01552465 RMS(Int)= 0.00013120 Iteration 2 RMS(Cart)= 0.00016221 RMS(Int)= 0.00004274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58929 -0.00043 0.00000 -0.00095 -0.00095 2.58835 R2 2.63514 0.00008 0.00000 0.00002 0.00003 2.63517 R3 2.03018 0.00013 0.00000 0.00092 0.00092 2.03110 R4 2.03002 0.00002 0.00000 0.00022 0.00022 2.03025 R5 4.18114 -0.00006 0.00000 -0.01237 -0.01238 4.16877 R6 2.02341 0.00003 0.00000 0.00021 0.00021 2.02363 R7 2.58914 -0.00010 0.00000 0.00033 0.00034 2.58948 R8 2.03015 -0.00001 0.00000 0.00003 0.00003 2.03018 R9 4.17165 0.00018 0.00000 0.00420 0.00420 4.17585 R10 2.02344 0.00004 0.00000 0.00027 0.00027 2.02371 R11 2.03009 0.00014 0.00000 0.00105 0.00105 2.03114 R12 2.02909 0.00002 0.00000 0.00022 0.00022 2.02932 R13 2.02338 0.00006 0.00000 0.00034 0.00034 2.02372 R14 2.59971 -0.00004 0.00000 0.00127 0.00126 2.60097 R15 2.02899 0.00003 0.00000 0.00025 0.00025 2.02924 R16 2.02356 -0.00003 0.00000 -0.00017 -0.00017 2.02339 A1 2.12125 -0.00012 0.00000 -0.00260 -0.00260 2.11865 A2 2.07534 -0.00002 0.00000 0.00018 0.00018 2.07552 A3 2.06296 0.00015 0.00000 0.00229 0.00228 2.06524 A4 2.09369 -0.00005 0.00000 -0.00017 -0.00017 2.09352 A5 1.77382 0.00002 0.00000 -0.00311 -0.00320 1.77061 A6 2.10893 0.00004 0.00000 0.00006 0.00008 2.10901 A7 1.80504 0.00002 0.00000 0.00068 0.00076 1.80579 A8 2.00141 0.00001 0.00000 -0.00058 -0.00059 2.00082 A9 1.49769 -0.00003 0.00000 0.00443 0.00442 1.50211 A10 2.09408 -0.00002 0.00000 -0.00314 -0.00314 2.09094 A11 1.77318 0.00000 0.00000 0.00367 0.00359 1.77676 A12 2.10838 0.00001 0.00000 0.00169 0.00171 2.11009 A13 1.80425 -0.00001 0.00000 0.00052 0.00060 1.80485 A14 2.00096 0.00001 0.00000 0.00025 0.00025 2.00121 A15 1.50060 0.00003 0.00000 -0.00113 -0.00115 1.49945 A16 2.11986 0.00009 0.00000 0.00136 0.00137 2.12122 A17 2.06426 -0.00006 0.00000 -0.00068 -0.00069 2.06357 A18 2.07530 -0.00002 0.00000 -0.00017 -0.00018 2.07512 A19 1.58569 0.00013 0.00000 0.00841 0.00849 1.59418 A20 1.60109 0.00021 0.00000 -0.00167 -0.00160 1.59949 A21 1.90727 -0.00029 0.00000 -0.00327 -0.00345 1.90382 A22 2.00909 0.00005 0.00000 0.00170 0.00169 2.01078 A23 2.09059 0.00000 0.00000 -0.00315 -0.00315 2.08744 A24 2.09468 -0.00006 0.00000 0.00022 0.00024 2.09492 A25 1.90301 0.00021 0.00000 0.00302 0.00283 1.90585 A26 1.58984 -0.00008 0.00000 -0.00721 -0.00713 1.58270 A27 1.60086 -0.00017 0.00000 0.00570 0.00576 1.60662 A28 2.08976 -0.00003 0.00000 0.00037 0.00037 2.09013 A29 2.09402 0.00007 0.00000 0.00030 0.00031 2.09432 A30 2.01102 -0.00003 0.00000 -0.00153 -0.00153 2.00949 D1 2.99870 0.00002 0.00000 0.00219 0.00213 3.00083 D2 1.02491 0.00000 0.00000 0.00364 0.00355 1.02846 D3 -0.58192 0.00002 0.00000 0.00025 0.00022 -0.58170 D4 0.09319 -0.00004 0.00000 0.00253 0.00251 0.09570 D5 -1.88061 -0.00006 0.00000 0.00398 0.00393 -1.87667 D6 2.79575 -0.00004 0.00000 0.00059 0.00061 2.79636 D7 -0.00200 0.00000 0.00000 0.00471 0.00471 0.00271 D8 -2.90847 -0.00006 0.00000 0.00227 0.00232 -2.90615 D9 2.90512 0.00004 0.00000 0.00410 0.00406 2.90919 D10 -0.00134 -0.00002 0.00000 0.00167 0.00167 0.00033 D11 -0.87477 -0.00009 0.00000 -0.03026 -0.03029 -0.90506 D12 -3.00574 -0.00007 0.00000 -0.02835 -0.02837 -3.03411 D13 1.26549 -0.00003 0.00000 -0.02671 -0.02671 1.23878 D14 -3.05609 -0.00005 0.00000 -0.02900 -0.02903 -3.08512 D15 1.09612 -0.00003 0.00000 -0.02710 -0.02711 1.06902 D16 -0.91583 0.00001 0.00000 -0.02546 -0.02545 -0.94128 D17 1.23075 -0.00005 0.00000 -0.02944 -0.02947 1.20128 D18 -0.90022 -0.00003 0.00000 -0.02754 -0.02755 -0.92777 D19 -2.91217 0.00001 0.00000 -0.02590 -0.02589 -2.93806 D20 -2.99819 -0.00008 0.00000 0.00086 0.00092 -2.99727 D21 -0.09317 -0.00002 0.00000 0.00324 0.00326 -0.08991 D22 -1.02565 -0.00010 0.00000 0.00266 0.00274 -1.02291 D23 1.87937 -0.00004 0.00000 0.00504 0.00509 1.88446 D24 0.58412 -0.00007 0.00000 0.00392 0.00395 0.58807 D25 -2.79404 -0.00001 0.00000 0.00631 0.00629 -2.78775 D26 3.01918 -0.00002 0.00000 -0.02957 -0.02956 2.98962 D27 -1.25415 0.00004 0.00000 -0.02758 -0.02757 -1.28172 D28 0.88804 -0.00001 0.00000 -0.02892 -0.02889 0.85915 D29 -1.08286 -0.00004 0.00000 -0.03124 -0.03124 -1.11409 D30 0.92700 0.00002 0.00000 -0.02925 -0.02925 0.89775 D31 3.06919 -0.00004 0.00000 -0.03059 -0.03057 3.03862 D32 0.91367 -0.00003 0.00000 -0.03122 -0.03122 0.88245 D33 2.92352 0.00003 0.00000 -0.02923 -0.02923 2.89429 D34 -1.21747 -0.00002 0.00000 -0.03058 -0.03055 -1.24803 D35 -0.00721 -0.00003 0.00000 0.03236 0.03236 0.02515 D36 1.78566 0.00000 0.00000 0.02553 0.02551 1.81117 D37 -1.81597 0.00000 0.00000 0.02301 0.02303 -1.79294 D38 -1.79814 -0.00001 0.00000 0.02555 0.02558 -1.77256 D39 -0.00526 0.00002 0.00000 0.01873 0.01873 0.01346 D40 2.67629 0.00002 0.00000 0.01620 0.01624 2.69253 D41 1.80506 0.00001 0.00000 0.02813 0.02812 1.83318 D42 -2.68525 0.00004 0.00000 0.02131 0.02126 -2.66398 D43 -0.00369 0.00004 0.00000 0.01878 0.01878 0.01509 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.059644 0.001800 NO RMS Displacement 0.015528 0.001200 NO Predicted change in Energy=-8.678332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509780 1.154260 -0.400642 2 6 0 -1.167164 0.885865 -0.363105 3 6 0 -2.139112 3.537991 -0.360489 4 6 0 -2.989045 2.463783 -0.397767 5 1 0 -3.204783 0.356354 -0.212115 6 1 0 -4.034843 2.622073 -0.206663 7 1 0 -2.534880 4.527548 -0.225123 8 1 0 -0.825566 -0.124720 -0.235516 9 6 0 -1.027424 3.169863 1.513465 10 1 0 -0.342772 3.967421 1.293593 11 1 0 -1.874845 3.446746 2.106805 12 6 0 -0.576510 1.869467 1.521081 13 1 0 0.457825 1.662868 1.319661 14 1 0 -1.081509 1.131230 2.109676 15 1 0 -0.463451 1.538351 -0.838274 16 1 0 -1.184373 3.500890 -0.844143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369695 0.000000 3 C 2.412713 2.824617 0.000000 4 C 1.394472 2.410452 1.370292 0.000000 5 H 1.074814 2.110704 3.358643 2.126562 0.000000 6 H 2.125540 3.355961 2.111010 1.074835 2.412988 7 H 3.377945 3.892498 1.074327 2.120188 4.224665 8 H 2.121234 1.074360 3.893132 3.377471 2.427479 9 C 3.150213 2.959340 2.209767 2.828306 3.954030 10 H 3.934493 3.594477 2.479361 3.482009 4.847481 11 H 3.456288 3.627587 2.483084 2.912137 4.086153 12 C 2.818169 2.206016 2.960744 3.139350 3.493036 13 H 3.467681 2.464960 3.617053 3.933438 4.179476 14 H 2.888285 2.486401 3.607318 3.420769 3.240284 15 H 2.127560 1.070858 2.652296 2.725636 3.050261 16 H 2.731313 2.658956 1.070899 2.128775 3.790728 6 7 8 9 10 6 H 0.000000 7 H 2.425090 0.000000 8 H 4.224354 4.956356 0.000000 9 C 3.507632 2.671782 3.735500 0.000000 10 H 4.206200 2.724991 4.395098 1.073867 0.000000 11 H 3.270751 2.653614 4.398048 1.070906 1.810985 12 C 3.938475 3.734948 2.669166 1.376376 2.123157 13 H 4.840848 4.421429 2.694650 2.124749 2.439796 14 H 4.038592 4.370189 2.672610 2.124716 3.042319 15 H 3.785264 3.688098 1.805617 2.917288 3.234161 16 H 3.050226 1.805847 3.693808 2.385901 2.344325 11 12 13 14 15 11 H 0.000000 12 C 2.125219 0.000000 13 H 3.040258 1.073826 0.000000 14 H 2.447653 1.070730 1.810059 0.000000 15 H 3.782525 2.385158 2.349668 3.039433 0.000000 16 H 3.031135 2.936890 3.279815 3.788260 2.090770 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 1.297359 -0.692961 -0.287358 2 6 0 0.432825 -1.407756 0.498590 3 6 0 0.421311 1.416821 0.488877 4 6 0 1.290137 0.701482 -0.292871 5 1 0 1.835585 -1.203305 -1.065231 6 1 0 1.823328 1.209630 -1.075663 7 1 0 0.346068 2.481547 0.366902 8 1 0 0.367355 -2.474705 0.390961 9 6 0 -1.537181 0.679943 -0.221326 10 1 0 -2.046579 1.193665 0.572270 11 1 0 -1.446805 1.229294 -1.136141 12 6 0 -1.520406 -0.696208 -0.239715 13 1 0 -2.026581 -1.245710 0.531607 14 1 0 -1.403054 -1.217768 -1.167436 15 1 0 0.124186 -1.035669 1.454115 16 1 0 0.122226 1.055098 1.451441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458448 3.6264728 2.3555072 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 227.5735312083 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000376 0.000083 -0.003239 Ang= 0.37 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=4724156. 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) = -231.603191981 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000725995 0.000595227 0.000066622 2 6 0.000730452 -0.000154033 0.000316561 3 6 0.000005942 0.000138056 0.000243307 4 6 -0.000428600 -0.000488481 0.000010410 5 1 0.000107782 0.000250124 -0.000138738 6 1 0.000261024 0.000008573 0.000007813 7 1 0.000184029 0.000087287 -0.000084125 8 1 0.000021755 0.000029947 0.000028484 9 6 -0.000194604 -0.000200804 -0.000343247 10 1 -0.000132650 0.000098467 0.000173094 11 1 -0.000040249 -0.000081861 -0.000188620 12 6 0.000313859 -0.000207240 -0.000354379 13 1 -0.000029826 0.000069024 0.000049243 14 1 0.000029129 0.000053601 0.000211454 15 1 -0.000063354 -0.000054444 -0.000072423 16 1 -0.000038695 -0.000143444 0.000074544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730452 RMS 0.000246518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735571 RMS 0.000135220 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 18 19 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09249 0.00221 0.01153 0.01532 0.02010 Eigenvalues --- 0.02163 0.02433 0.02888 0.03221 0.03790 Eigenvalues --- 0.04152 0.04316 0.05004 0.05173 0.05654 Eigenvalues --- 0.05909 0.06169 0.06502 0.07378 0.07707 Eigenvalues --- 0.09139 0.10381 0.11964 0.13755 0.14864 Eigenvalues --- 0.15297 0.20059 0.21308 0.28788 0.29405 Eigenvalues --- 0.29717 0.29866 0.30286 0.30402 0.36423 Eigenvalues --- 0.36866 0.39864 0.39900 0.40984 0.41164 Eigenvalues --- 0.43419 0.88564 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 -0.61442 -0.55381 -0.17697 -0.17237 0.16280 D6 D42 D40 R1 R7 1 -0.15879 0.15842 -0.14978 0.13376 0.12531 RFO step: Lambda0=3.133895192D-06 Lambda=-3.58938238D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01191546 RMS(Int)= 0.00007727 Iteration 2 RMS(Cart)= 0.00009557 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58835 0.00074 0.00000 0.00065 0.00065 2.58900 R2 2.63517 -0.00043 0.00000 -0.00012 -0.00011 2.63506 R3 2.03110 -0.00028 0.00000 -0.00062 -0.00062 2.03048 R4 2.03025 -0.00002 0.00000 -0.00014 -0.00014 2.03011 R5 4.16877 -0.00021 0.00000 0.00694 0.00694 4.17570 R6 2.02363 -0.00004 0.00000 -0.00014 -0.00014 2.02349 R7 2.58948 0.00007 0.00000 -0.00047 -0.00046 2.58901 R8 2.03018 0.00000 0.00000 -0.00008 -0.00008 2.03010 R9 4.17585 -0.00027 0.00000 -0.00061 -0.00062 4.17524 R10 2.02371 -0.00006 0.00000 -0.00021 -0.00021 2.02350 R11 2.03114 -0.00025 0.00000 -0.00067 -0.00067 2.03047 R12 2.02932 -0.00005 0.00000 -0.00019 -0.00019 2.02913 R13 2.02372 -0.00009 0.00000 -0.00020 -0.00020 2.02352 R14 2.60097 0.00000 0.00000 -0.00078 -0.00079 2.60019 R15 2.02924 -0.00005 0.00000 -0.00013 -0.00013 2.02911 R16 2.02339 0.00007 0.00000 0.00014 0.00014 2.02353 A1 2.11865 0.00017 0.00000 0.00144 0.00143 2.12008 A2 2.07552 0.00000 0.00000 -0.00003 -0.00002 2.07550 A3 2.06524 -0.00016 0.00000 -0.00092 -0.00092 2.06432 A4 2.09352 0.00010 0.00000 0.00025 0.00026 2.09378 A5 1.77061 -0.00004 0.00000 0.00249 0.00244 1.77306 A6 2.10901 -0.00010 0.00000 -0.00018 -0.00017 2.10884 A7 1.80579 -0.00004 0.00000 -0.00081 -0.00077 1.80502 A8 2.00082 -0.00001 0.00000 0.00028 0.00028 2.00110 A9 1.50211 0.00009 0.00000 -0.00284 -0.00284 1.49927 A10 2.09094 0.00004 0.00000 0.00275 0.00275 2.09369 A11 1.77676 -0.00002 0.00000 -0.00348 -0.00353 1.77323 A12 2.11009 0.00000 0.00000 -0.00133 -0.00133 2.10876 A13 1.80485 0.00004 0.00000 0.00030 0.00035 1.80519 A14 2.00121 -0.00002 0.00000 -0.00011 -0.00011 2.00110 A15 1.49945 -0.00008 0.00000 -0.00013 -0.00013 1.49932 A16 2.12122 -0.00012 0.00000 -0.00103 -0.00104 2.12019 A17 2.06357 0.00009 0.00000 0.00062 0.00061 2.06418 A18 2.07512 0.00002 0.00000 0.00029 0.00029 2.07541 A19 1.59418 -0.00009 0.00000 -0.00560 -0.00555 1.58863 A20 1.59949 -0.00023 0.00000 0.00211 0.00215 1.60164 A21 1.90382 0.00032 0.00000 0.00121 0.00110 1.90492 A22 2.01078 -0.00003 0.00000 -0.00072 -0.00072 2.01006 A23 2.08744 -0.00002 0.00000 0.00252 0.00253 2.08996 A24 2.09492 0.00004 0.00000 -0.00093 -0.00091 2.09401 A25 1.90585 -0.00025 0.00000 -0.00086 -0.00098 1.90487 A26 1.58270 0.00013 0.00000 0.00561 0.00566 1.58836 A27 1.60662 0.00021 0.00000 -0.00530 -0.00525 1.60137 A28 2.09013 0.00005 0.00000 -0.00002 -0.00002 2.09011 A29 2.09432 -0.00009 0.00000 -0.00021 -0.00020 2.09412 A30 2.00949 0.00002 0.00000 0.00056 0.00056 2.01005 D1 3.00083 0.00000 0.00000 -0.00128 -0.00131 2.99952 D2 1.02846 0.00003 0.00000 -0.00217 -0.00221 1.02624 D3 -0.58170 -0.00003 0.00000 -0.00028 -0.00029 -0.58198 D4 0.09570 -0.00001 0.00000 -0.00356 -0.00356 0.09214 D5 -1.87667 0.00002 0.00000 -0.00444 -0.00446 -1.88113 D6 2.79636 -0.00005 0.00000 -0.00255 -0.00254 2.79382 D7 0.00271 0.00002 0.00000 -0.00284 -0.00284 -0.00013 D8 -2.90615 0.00005 0.00000 -0.00227 -0.00224 -2.90839 D9 2.90919 0.00005 0.00000 -0.00047 -0.00048 2.90870 D10 0.00033 0.00009 0.00000 0.00011 0.00011 0.00044 D11 -0.90506 0.00014 0.00000 0.02258 0.02257 -0.88249 D12 -3.03411 0.00009 0.00000 0.02046 0.02045 -3.01366 D13 1.23878 0.00006 0.00000 0.01981 0.01981 1.25859 D14 -3.08512 0.00007 0.00000 0.02156 0.02155 -3.06357 D15 1.06902 0.00001 0.00000 0.01944 0.01943 1.08845 D16 -0.94128 -0.00001 0.00000 0.01878 0.01879 -0.92249 D17 1.20128 0.00006 0.00000 0.02195 0.02194 1.22322 D18 -0.92777 0.00000 0.00000 0.01983 0.01982 -0.90795 D19 -2.93806 -0.00002 0.00000 0.01917 0.01918 -2.91888 D20 -2.99727 0.00003 0.00000 -0.00245 -0.00242 -2.99969 D21 -0.08991 0.00001 0.00000 -0.00299 -0.00298 -0.09289 D22 -1.02291 0.00010 0.00000 -0.00326 -0.00321 -1.02612 D23 1.88446 0.00007 0.00000 -0.00379 -0.00377 1.88069 D24 0.58807 -0.00002 0.00000 -0.00583 -0.00581 0.58226 D25 -2.78775 -0.00004 0.00000 -0.00637 -0.00637 -2.79412 D26 2.98962 0.00009 0.00000 0.02355 0.02356 3.01318 D27 -1.28172 0.00005 0.00000 0.02268 0.02268 -1.25904 D28 0.85915 0.00008 0.00000 0.02288 0.02290 0.88205 D29 -1.11409 0.00015 0.00000 0.02521 0.02522 -1.08887 D30 0.89775 0.00011 0.00000 0.02434 0.02434 0.92209 D31 3.03862 0.00014 0.00000 0.02455 0.02456 3.06318 D32 0.88245 0.00011 0.00000 0.02509 0.02509 0.90753 D33 2.89429 0.00007 0.00000 0.02421 0.02421 2.91850 D34 -1.24803 0.00010 0.00000 0.02442 0.02442 -1.22360 D35 0.02515 0.00003 0.00000 -0.02494 -0.02493 0.00021 D36 1.81117 0.00005 0.00000 -0.01851 -0.01853 1.79264 D37 -1.79294 -0.00001 0.00000 -0.01757 -0.01755 -1.81050 D38 -1.77256 -0.00006 0.00000 -0.01997 -0.01995 -1.79251 D39 0.01346 -0.00004 0.00000 -0.01355 -0.01355 -0.00008 D40 2.69253 -0.00010 0.00000 -0.01260 -0.01257 2.67996 D41 1.83318 -0.00002 0.00000 -0.02192 -0.02193 1.81125 D42 -2.66398 0.00000 0.00000 -0.01550 -0.01553 -2.67951 D43 0.01509 -0.00006 0.00000 -0.01455 -0.01455 0.00054 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.044552 0.001800 NO RMS Displacement 0.011915 0.001200 NO Predicted change in Energy=-1.660414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513501 1.156593 -0.398397 2 6 0 -1.171785 0.881878 -0.361829 3 6 0 -2.133987 3.538037 -0.363297 4 6 0 -2.988394 2.467650 -0.399194 5 1 0 -3.211824 0.362378 -0.208429 6 1 0 -4.033364 2.630492 -0.209390 7 1 0 -2.523040 4.530895 -0.233072 8 1 0 -0.834572 -0.129586 -0.230224 9 6 0 -1.035375 3.166620 1.517321 10 1 0 -0.362710 3.976681 1.306844 11 1 0 -1.890590 3.426379 2.107021 12 6 0 -0.566861 1.872882 1.518250 13 1 0 0.468559 1.680945 1.308435 14 1 0 -1.057933 1.126310 2.108251 15 1 0 -0.465855 1.529390 -0.840338 16 1 0 -1.177001 3.492446 -0.841508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370039 0.000000 3 C 2.411750 2.825069 0.000000 4 C 1.394415 2.411667 1.370047 0.000000 5 H 1.074486 2.110727 3.357160 2.125672 0.000000 6 H 2.125579 3.357010 2.110677 1.074478 2.412316 7 H 3.378363 3.893301 1.074285 2.121587 4.225111 8 H 2.121636 1.074287 3.893282 3.378333 2.427721 9 C 3.145638 2.961394 2.209440 2.824159 3.947014 10 H 3.935307 3.607891 2.473702 3.475911 4.845274 11 H 3.437596 3.617510 2.484790 2.899215 4.061412 12 C 2.824183 2.209687 2.961223 3.145498 3.501266 13 H 3.475759 2.473665 3.607870 3.935153 4.193413 14 H 2.898772 2.484754 3.617025 3.437027 3.254204 15 H 2.127708 1.070785 2.654222 2.727296 3.049848 16 H 2.727414 2.654276 1.070788 2.127674 3.786637 6 7 8 9 10 6 H 0.000000 7 H 2.427586 0.000000 8 H 4.225012 4.956916 0.000000 9 C 3.500986 2.671754 3.736203 0.000000 10 H 4.193434 2.710262 4.409837 1.073767 0.000000 11 H 3.254332 2.663829 4.384379 1.070800 1.810395 12 C 3.946562 3.736147 2.671836 1.375959 2.124227 13 H 4.844868 4.410003 2.709917 2.124307 2.441601 14 H 4.060445 4.384009 2.663763 2.124282 3.041415 15 H 3.786508 3.689148 1.805656 2.926335 3.257340 16 H 3.049811 1.805656 3.689179 2.385434 2.347972 11 12 13 14 15 11 H 0.000000 12 C 2.124209 0.000000 13 H 3.041359 1.073759 0.000000 14 H 2.446148 1.070805 1.810388 0.000000 15 H 3.783565 2.385608 2.348047 3.034339 0.000000 16 H 3.034370 2.926383 3.257554 3.783366 2.087898 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 1.294075 -0.696741 -0.290611 2 6 0 0.428550 -1.412380 0.494076 3 6 0 0.427317 1.412688 0.493977 4 6 0 1.293489 0.697674 -0.290581 5 1 0 1.829953 -1.205518 -1.070676 6 1 0 1.828635 1.206798 -1.070911 7 1 0 0.355961 2.478590 0.380622 8 1 0 0.357804 -2.478326 0.380726 9 6 0 -1.530007 0.687441 -0.230261 10 1 0 -2.038186 1.219878 0.551558 11 1 0 -1.424655 1.222657 -1.151704 12 6 0 -1.529455 -0.688519 -0.230463 13 1 0 -2.037096 -1.221723 0.551172 14 1 0 -1.423187 -1.223490 -1.151948 15 1 0 0.123894 -1.043870 1.452181 16 1 0 0.123058 1.044028 1.452154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452615 3.6240430 2.3544719 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 227.5514162456 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000230 -0.000071 0.002485 Ang= -0.29 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=4724156. 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) = -231.603208536 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000038180 -0.000022666 -0.000036391 2 6 -0.000017935 0.000016329 0.000038472 3 6 -0.000001216 -0.000038035 0.000004236 4 6 -0.000019963 0.000031192 0.000023341 5 1 0.000010603 0.000013294 0.000014964 6 1 0.000001652 0.000004115 -0.000012735 7 1 0.000002616 0.000003793 0.000001024 8 1 -0.000003635 -0.000004192 -0.000015127 9 6 0.000032717 -0.000069509 0.000007417 10 1 -0.000004942 0.000002593 0.000005058 11 1 -0.000002505 -0.000005855 -0.000006928 12 6 -0.000033745 0.000040359 -0.000029388 13 1 0.000003709 0.000004446 0.000008292 14 1 0.000003841 0.000021974 0.000011592 15 1 -0.000005310 -0.000000327 -0.000005935 16 1 -0.000004066 0.000002488 -0.000007892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069509 RMS 0.000020585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074446 RMS 0.000010688 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 18 19 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09154 0.00223 0.01135 0.01524 0.02001 Eigenvalues --- 0.02149 0.02466 0.02881 0.03211 0.03788 Eigenvalues --- 0.04146 0.04302 0.05001 0.05168 0.05628 Eigenvalues --- 0.05887 0.06172 0.06499 0.07382 0.07736 Eigenvalues --- 0.09134 0.10383 0.11965 0.13775 0.14886 Eigenvalues --- 0.15301 0.20062 0.21315 0.28788 0.29405 Eigenvalues --- 0.29717 0.29869 0.30295 0.30415 0.36458 Eigenvalues --- 0.36890 0.39864 0.39900 0.40985 0.41168 Eigenvalues --- 0.43527 0.88622 Eigenvectors required to have negative eigenvalues: R5 R9 R2 D3 D24 1 -0.61248 -0.55703 -0.17469 -0.17196 0.16157 D6 D42 D40 R1 R7 1 -0.15980 0.15767 -0.15065 0.13472 0.12524 RFO step: Lambda0=1.525491816D-10 Lambda=-7.54268739D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021909 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 2.58900 -0.00003 0.00000 -0.00010 -0.00010 2.58890 R2 2.63506 0.00001 0.00000 0.00010 0.00010 2.63516 R3 2.03048 -0.00001 0.00000 -0.00006 -0.00006 2.03042 R4 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R5 4.17570 0.00000 0.00000 0.00000 0.00000 4.17571 R6 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R7 2.58901 -0.00003 0.00000 -0.00008 -0.00008 2.58894 R8 2.03010 0.00000 0.00000 0.00001 0.00001 2.03012 R9 4.17524 0.00000 0.00000 -0.00004 -0.00004 4.17520 R10 2.02350 0.00000 0.00000 0.00001 0.00001 2.02350 R11 2.03047 0.00000 0.00000 0.00002 0.00002 2.03049 R12 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R13 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R14 2.60019 -0.00007 0.00000 -0.00005 -0.00005 2.60014 R15 2.02911 0.00000 0.00000 0.00002 0.00002 2.02913 R16 2.02353 -0.00001 0.00000 -0.00002 -0.00002 2.02350 A1 2.12008 0.00001 0.00000 0.00004 0.00004 2.12012 A2 2.07550 -0.00001 0.00000 -0.00003 -0.00003 2.07546 A3 2.06432 0.00000 0.00000 -0.00010 -0.00010 2.06422 A4 2.09378 -0.00001 0.00000 -0.00007 -0.00007 2.09371 A5 1.77306 0.00000 0.00000 0.00001 0.00001 1.77306 A6 2.10884 0.00000 0.00000 -0.00008 -0.00008 2.10876 A7 1.80502 0.00001 0.00000 0.00031 0.00031 1.80533 A8 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A9 1.49927 0.00000 0.00000 0.00004 0.00004 1.49931 A10 2.09369 0.00000 0.00000 0.00003 0.00003 2.09372 A11 1.77323 0.00000 0.00000 -0.00009 -0.00009 1.77314 A12 2.10876 0.00000 0.00000 0.00011 0.00011 2.10887 A13 1.80519 0.00000 0.00000 -0.00013 -0.00013 1.80506 A14 2.00110 0.00000 0.00000 -0.00012 -0.00012 2.00098 A15 1.49932 0.00000 0.00000 0.00018 0.00018 1.49950 A16 2.12019 -0.00002 0.00000 -0.00018 -0.00018 2.12000 A17 2.06418 0.00001 0.00000 0.00015 0.00015 2.06433 A18 2.07541 0.00001 0.00000 0.00010 0.00010 2.07551 A19 1.58863 0.00000 0.00000 0.00006 0.00006 1.58869 A20 1.60164 -0.00001 0.00000 -0.00008 -0.00008 1.60157 A21 1.90492 0.00001 0.00000 0.00003 0.00003 1.90495 A22 2.01006 0.00000 0.00000 -0.00004 -0.00004 2.01001 A23 2.08996 0.00000 0.00000 0.00010 0.00010 2.09006 A24 2.09401 0.00000 0.00000 -0.00007 -0.00007 2.09394 A25 1.90487 0.00000 0.00000 -0.00009 -0.00009 1.90478 A26 1.58836 0.00000 0.00000 0.00020 0.00020 1.58856 A27 1.60137 0.00001 0.00000 0.00017 0.00017 1.60154 A28 2.09011 0.00000 0.00000 -0.00002 -0.00002 2.09009 A29 2.09412 -0.00001 0.00000 -0.00010 -0.00010 2.09403 A30 2.01005 0.00000 0.00000 0.00000 0.00000 2.01005 D1 2.99952 0.00001 0.00000 0.00037 0.00037 2.99989 D2 1.02624 0.00000 0.00000 0.00001 0.00001 1.02626 D3 -0.58198 -0.00001 0.00000 -0.00002 -0.00002 -0.58201 D4 0.09214 0.00001 0.00000 0.00085 0.00085 0.09299 D5 -1.88113 0.00000 0.00000 0.00049 0.00049 -1.88064 D6 2.79382 0.00000 0.00000 0.00046 0.00046 2.79428 D7 -0.00013 0.00001 0.00000 0.00013 0.00013 0.00000 D8 -2.90839 0.00000 0.00000 -0.00017 -0.00017 -2.90857 D9 2.90870 0.00000 0.00000 -0.00034 -0.00034 2.90836 D10 0.00044 -0.00001 0.00000 -0.00064 -0.00064 -0.00021 D11 -0.88249 0.00000 0.00000 0.00013 0.00013 -0.88236 D12 -3.01366 0.00000 0.00000 0.00009 0.00009 -3.01357 D13 1.25859 -0.00001 0.00000 0.00008 0.00008 1.25867 D14 -3.06357 0.00000 0.00000 0.00007 0.00007 -3.06350 D15 1.08845 0.00000 0.00000 0.00003 0.00003 1.08848 D16 -0.92249 0.00000 0.00000 0.00002 0.00002 -0.92247 D17 1.22322 0.00000 0.00000 0.00006 0.00006 1.22328 D18 -0.90795 0.00000 0.00000 0.00002 0.00002 -0.90793 D19 -2.91888 -0.00001 0.00000 0.00001 0.00001 -2.91888 D20 -2.99969 0.00000 0.00000 -0.00002 -0.00002 -2.99971 D21 -0.09289 0.00000 0.00000 0.00030 0.00030 -0.09259 D22 -1.02612 0.00000 0.00000 -0.00023 -0.00023 -1.02635 D23 1.88069 0.00000 0.00000 0.00008 0.00008 1.88077 D24 0.58226 0.00001 0.00000 -0.00005 -0.00005 0.58221 D25 -2.79412 0.00001 0.00000 0.00027 0.00027 -2.79386 D26 3.01318 0.00001 0.00000 0.00052 0.00052 3.01371 D27 -1.25904 0.00001 0.00000 0.00048 0.00048 -1.25856 D28 0.88205 0.00001 0.00000 0.00038 0.00038 0.88243 D29 -1.08887 0.00000 0.00000 0.00047 0.00047 -1.08840 D30 0.92209 0.00000 0.00000 0.00043 0.00043 0.92252 D31 3.06318 0.00000 0.00000 0.00033 0.00033 3.06350 D32 0.90753 0.00000 0.00000 0.00038 0.00038 0.90792 D33 2.91850 0.00000 0.00000 0.00034 0.00034 2.91884 D34 -1.22360 0.00000 0.00000 0.00024 0.00024 -1.22336 D35 0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00001 D36 1.79264 0.00001 0.00000 -0.00004 -0.00004 1.79260 D37 -1.81050 -0.00001 0.00000 -0.00033 -0.00033 -1.81083 D38 -1.79251 0.00000 0.00000 -0.00037 -0.00037 -1.79288 D39 -0.00008 0.00000 0.00000 -0.00019 -0.00019 -0.00027 D40 2.67996 -0.00001 0.00000 -0.00048 -0.00048 2.67948 D41 1.81125 0.00000 0.00000 -0.00033 -0.00033 1.81091 D42 -2.67951 0.00000 0.00000 -0.00015 -0.00015 -2.67966 D43 0.00054 -0.00001 0.00000 -0.00045 -0.00045 0.00009 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.763681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2097 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0708 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2094 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0708 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0745 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0738 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0708 -DE/DX = 0.0 ! ! R14 R(9,12) 1.376 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.0738 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4713 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9172 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.2768 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9646 -DE/DX = 0.0 ! ! A5 A(1,2,12) 101.5886 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.8274 -DE/DX = 0.0 ! ! A7 A(8,2,12) 103.4203 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.6548 -DE/DX = 0.0 ! ! A9 A(12,2,15) 85.9021 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9594 -DE/DX = 0.0 ! ! A11 A(4,3,9) 101.5988 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.8231 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.43 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.6547 -DE/DX = 0.0 ! ! A15 A(9,3,16) 85.9047 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.4778 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.2688 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.9124 -DE/DX = 0.0 ! ! A19 A(3,9,10) 91.0216 -DE/DX = 0.0 ! ! A20 A(3,9,11) 91.7675 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.1439 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.1677 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.746 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9777 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.1409 -DE/DX = 0.0 ! ! A26 A(2,12,13) 91.0064 -DE/DX = 0.0 ! ! A27 A(2,12,14) 91.7518 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.7543 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.9843 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.1673 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 171.8599 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 58.7995 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -33.3453 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 5.2793 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -107.7811 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 160.0742 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0073 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -166.6386 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.6563 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.025 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -50.5628 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -172.6697 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 72.1122 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.5296 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.3635 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.8546 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 70.0855 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.0215 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.2396 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -171.8696 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) -5.322 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -58.7923 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 107.7554 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 33.3609 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -160.0915 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 172.6427 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -72.1377 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 50.5376 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.3878 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.8318 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.5071 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 51.9979 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 167.2175 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -70.1072 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) 0.0122 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.7109 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.7339 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.7034 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0048 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 153.5505 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.7768 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -153.5246 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 0.0307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513501 1.156593 -0.398397 2 6 0 -1.171785 0.881878 -0.361829 3 6 0 -2.133987 3.538037 -0.363297 4 6 0 -2.988394 2.467650 -0.399194 5 1 0 -3.211824 0.362378 -0.208429 6 1 0 -4.033364 2.630492 -0.209390 7 1 0 -2.523040 4.530895 -0.233072 8 1 0 -0.834572 -0.129586 -0.230224 9 6 0 -1.035375 3.166620 1.517321 10 1 0 -0.362710 3.976681 1.306844 11 1 0 -1.890590 3.426379 2.107021 12 6 0 -0.566861 1.872882 1.518250 13 1 0 0.468559 1.680945 1.308435 14 1 0 -1.057933 1.126310 2.108251 15 1 0 -0.465855 1.529390 -0.840338 16 1 0 -1.177001 3.492446 -0.841508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370039 0.000000 3 C 2.411750 2.825069 0.000000 4 C 1.394415 2.411667 1.370047 0.000000 5 H 1.074486 2.110727 3.357160 2.125672 0.000000 6 H 2.125579 3.357010 2.110677 1.074478 2.412316 7 H 3.378363 3.893301 1.074285 2.121587 4.225111 8 H 2.121636 1.074287 3.893282 3.378333 2.427721 9 C 3.145638 2.961394 2.209440 2.824159 3.947014 10 H 3.935307 3.607891 2.473702 3.475911 4.845274 11 H 3.437596 3.617510 2.484790 2.899215 4.061412 12 C 2.824183 2.209687 2.961223 3.145498 3.501266 13 H 3.475759 2.473665 3.607870 3.935153 4.193413 14 H 2.898772 2.484754 3.617025 3.437027 3.254204 15 H 2.127708 1.070785 2.654222 2.727296 3.049848 16 H 2.727414 2.654276 1.070788 2.127674 3.786637 6 7 8 9 10 6 H 0.000000 7 H 2.427586 0.000000 8 H 4.225012 4.956916 0.000000 9 C 3.500986 2.671754 3.736203 0.000000 10 H 4.193434 2.710262 4.409837 1.073767 0.000000 11 H 3.254332 2.663829 4.384379 1.070800 1.810395 12 C 3.946562 3.736147 2.671836 1.375959 2.124227 13 H 4.844868 4.410003 2.709917 2.124307 2.441601 14 H 4.060445 4.384009 2.663763 2.124282 3.041415 15 H 3.786508 3.689148 1.805656 2.926335 3.257340 16 H 3.049811 1.805656 3.689179 2.385434 2.347972 11 12 13 14 15 11 H 0.000000 12 C 2.124209 0.000000 13 H 3.041359 1.073759 0.000000 14 H 2.446148 1.070805 1.810388 0.000000 15 H 3.783565 2.385608 2.348047 3.034339 0.000000 16 H 3.034370 2.926383 3.257554 3.783366 2.087898 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 1.294075 -0.696741 -0.290611 2 6 0 0.428550 -1.412380 0.494076 3 6 0 0.427317 1.412688 0.493977 4 6 0 1.293489 0.697674 -0.290581 5 1 0 1.829953 -1.205518 -1.070676 6 1 0 1.828635 1.206798 -1.070911 7 1 0 0.355961 2.478590 0.380622 8 1 0 0.357804 -2.478326 0.380726 9 6 0 -1.530007 0.687441 -0.230261 10 1 0 -2.038186 1.219878 0.551558 11 1 0 -1.424655 1.222657 -1.151704 12 6 0 -1.529455 -0.688519 -0.230463 13 1 0 -2.037096 -1.221723 0.551172 14 1 0 -1.423187 -1.223490 -1.151948 15 1 0 0.123894 -1.043870 1.452181 16 1 0 0.123058 1.044028 1.452154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452615 3.6240430 2.3544719 ********************************************************************** 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 -- -11.17188 -11.17141 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01487 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56717 -0.56498 -0.51452 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47756 -0.30291 -0.30086 Alpha virt. eigenvalues -- 0.14240 0.17295 0.26624 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33400 0.33553 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43798 0.44670 0.49572 0.53392 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83948 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00718 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08577 1.08633 1.10664 1.12707 1.18702 Alpha virt. eigenvalues -- 1.20795 1.30191 1.31990 1.32443 1.33317 Alpha virt. eigenvalues -- 1.37296 1.38084 1.39954 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47233 1.52605 1.57276 1.63114 1.67553 Alpha virt. eigenvalues -- 1.78622 1.88037 1.92905 2.21315 2.29890 Alpha virt. eigenvalues -- 2.77288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237748 0.464814 -0.101913 0.426747 0.406083 -0.038928 2 C 0.464814 5.307969 -0.029673 -0.101945 -0.038984 0.002421 3 C -0.101913 -0.029673 5.307974 0.464824 0.002419 -0.038997 4 C 0.426747 -0.101945 0.464824 5.237720 -0.038909 0.406086 5 H 0.406083 -0.038984 0.002419 -0.038909 0.451142 -0.001634 6 H -0.038928 0.002421 -0.038997 0.406086 -0.001634 0.451201 7 H 0.003348 0.000194 0.391033 -0.046106 -0.000044 -0.002546 8 H -0.046102 0.391027 0.000194 0.003347 -0.002544 -0.000044 9 C -0.023481 -0.016147 0.057174 -0.028695 -0.000030 0.000679 10 H 0.000116 0.001089 -0.010775 0.000492 0.000001 -0.000007 11 H 0.000716 0.000841 -0.010064 -0.003434 0.000006 0.000067 12 C -0.028677 0.057182 -0.016162 -0.023503 0.000679 -0.000030 13 H 0.000491 -0.010773 0.001090 0.000116 -0.000006 0.000001 14 H -0.003434 -0.010058 0.000840 0.000718 0.000067 0.000006 15 H -0.053642 0.400321 -0.000047 0.000362 0.001902 0.000042 16 H 0.000360 -0.000044 0.400316 -0.053644 0.000042 0.001903 7 8 9 10 11 12 1 C 0.003348 -0.046102 -0.023481 0.000116 0.000716 -0.028677 2 C 0.000194 0.391027 -0.016147 0.001089 0.000841 0.057182 3 C 0.391033 0.000194 0.057174 -0.010775 -0.010064 -0.016162 4 C -0.046106 0.003347 -0.028695 0.000492 -0.003434 -0.023503 5 H -0.000044 -0.002544 -0.000030 0.000001 0.000006 0.000679 6 H -0.002546 -0.000044 0.000679 -0.000007 0.000067 -0.000030 7 H 0.470314 -0.000001 -0.005134 -0.000034 -0.000223 0.000408 8 H -0.000001 0.470315 0.000407 -0.000009 -0.000011 -0.005134 9 C -0.005134 0.000407 5.343564 0.392396 0.396617 0.439461 10 H -0.000034 -0.000009 0.392396 0.478615 -0.024575 -0.049508 11 H -0.000223 -0.000011 0.396617 -0.024575 0.461719 -0.046132 12 C 0.000408 -0.005134 0.439461 -0.049508 -0.046132 5.343522 13 H -0.000009 -0.000034 -0.049499 -0.002414 0.002163 0.392401 14 H -0.000011 -0.000223 -0.046125 0.002163 -0.002515 0.396610 15 H -0.000035 -0.024169 -0.004676 0.000160 0.000012 -0.018148 16 H -0.024170 -0.000035 -0.018164 -0.001611 0.000590 -0.004676 13 14 15 16 1 C 0.000491 -0.003434 -0.053642 0.000360 2 C -0.010773 -0.010058 0.400321 -0.000044 3 C 0.001090 0.000840 -0.000047 0.400316 4 C 0.000116 0.000718 0.000362 -0.053644 5 H -0.000006 0.000067 0.001902 0.000042 6 H 0.000001 0.000006 0.000042 0.001903 7 H -0.000009 -0.000011 -0.000035 -0.024170 8 H -0.000034 -0.000223 -0.024169 -0.000035 9 C -0.049499 -0.046125 -0.004676 -0.018164 10 H -0.002414 0.002163 0.000160 -0.001611 11 H 0.002163 -0.002515 0.000012 0.000590 12 C 0.392401 0.396610 -0.018148 -0.004676 13 H 0.478592 -0.024576 -0.001612 0.000160 14 H -0.024576 0.461712 0.000590 0.000012 15 H -0.001612 0.000590 0.464841 0.004264 16 H 0.000160 0.000012 0.004264 0.464873 Mulliken charges: 1 1 C -0.244246 2 C -0.418234 3 C -0.418234 4 C -0.244175 5 H 0.219810 6 H 0.219780 7 H 0.213016 8 H 0.213014 9 C -0.438349 10 H 0.213901 11 H 0.224222 12 C -0.438294 13 H 0.213909 14 H 0.224221 15 H 0.229833 16 H 0.229825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024436 2 C 0.024613 3 C 0.024606 4 C -0.024395 9 C -0.000226 12 C -0.000163 Electronic spatial extent (au): = 597.2534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= -0.0005 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4383 YY= -35.8787 ZZ= -37.4492 XY= -0.0033 XZ= -3.1320 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8495 YY= 2.7100 ZZ= 1.1395 XY= -0.0033 XZ= -3.1320 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5891 YYY= -0.0027 ZZZ= 0.4236 XYY= -1.5841 XXY= -0.0005 XXZ= -2.4922 XZZ= -1.1435 YZZ= 0.0001 YYZ= -1.1567 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1766 YYYY= -301.8771 ZZZZ= -99.5494 XXXY= -0.0232 XXXZ= -20.6218 YYYX= -0.0096 YYYZ= -0.0069 ZZZX= -4.3671 ZZZY= -0.0021 XXYY= -119.1924 XXZZ= -80.2036 YYZZ= -69.6714 XXYZ= -0.0032 YYXZ= -5.4945 ZZXY= -0.0016 N-N= 2.275514162456D+02 E-N=-9.934029081211D+02 KE= 2.311837605850D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|FV611|21-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Diels Ald er Transition State Optimisation (Hessian)||0,1|C,-2.5135005909,1.1565 930782,-0.3983968379|C,-1.1717852299,0.8818781675,-0.3618285895|C,-2.1 339865352,3.5380369105,-0.3632971375|C,-2.9883942796,2.4676497948,-0.3 991938671|H,-3.2118237398,0.3623781882,-0.2084291017|H,-4.0333636746,2 .6304918492,-0.2093902228|H,-2.5230395199,4.5308950603,-0.2330722689|H ,-0.8345724324,-0.1295862404,-0.2302241167|C,-1.0353747266,3.166620091 1,1.5173211029|H,-0.362710386,3.9766809603,1.3068441498|H,-1.890589690 9,3.4263790499,2.1070207458|C,-0.5668614159,1.872881733,1.5182496282|H ,0.4685591931,1.6809448987,1.3084353081|H,-1.0579331628,1.1263095759,2 .1082513547|H,-0.4658547256,1.5293896742,-0.8403381737|H,-1.1770007429 ,3.4924457984,-0.8415084236||Version=EM64W-G09RevD.01|State=1-A|HF=-23 1.6032085|RMSD=3.142e-009|RMSF=2.058e-005|Dipole=0.168892,0.0611485,0. 1379546|Quadrupole=1.3411877,1.9258737,-3.2670614,-0.2448014,-1.821186 1,-0.6625592|PG=C01 [X(C6H10)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 08:55:41 2014. 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.chk" --------------------------------------------------- Diels Alder Transition State Optimisation (Hessian) --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5135005909,1.1565930782,-0.3983968379 C,0,-1.1717852299,0.8818781675,-0.3618285895 C,0,-2.1339865352,3.5380369105,-0.3632971375 C,0,-2.9883942796,2.4676497948,-0.3991938671 H,0,-3.2118237398,0.3623781882,-0.2084291017 H,0,-4.0333636746,2.6304918492,-0.2093902228 H,0,-2.5230395199,4.5308950603,-0.2330722689 H,0,-0.8345724324,-0.1295862404,-0.2302241167 C,0,-1.0353747266,3.1666200911,1.5173211029 H,0,-0.362710386,3.9766809603,1.3068441498 H,0,-1.8905896909,3.4263790499,2.1070207458 C,0,-0.5668614159,1.872881733,1.5182496282 H,0,0.4685591931,1.6809448987,1.3084353081 H,0,-1.0579331628,1.1263095759,2.1082513547 H,0,-0.4658547256,1.5293896742,-0.8403381737 H,0,-1.1770007429,3.4924457984,-0.8415084236 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2097 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0708 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2094 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0738 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.376 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4713 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9172 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.2768 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9646 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 101.5886 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 120.8274 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 103.4203 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 114.6548 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 85.9021 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9594 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 101.5988 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.8231 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.43 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 114.6547 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 85.9047 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.4778 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.2688 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.9124 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 91.0216 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 91.7675 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.1439 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.1677 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.746 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 119.9777 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.1409 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 91.0064 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 91.7518 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.7543 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 119.9843 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.1673 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 171.8599 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 58.7995 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -33.3453 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 5.2793 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -107.7811 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 160.0742 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0073 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -166.6386 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.6563 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.025 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -50.5628 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -172.6697 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 72.1122 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.5296 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.3635 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.8546 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 70.0855 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -52.0215 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -167.2396 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -171.8696 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) -5.322 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -58.7923 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 107.7554 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 33.3609 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -160.0915 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 172.6427 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -72.1377 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 50.5376 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -62.3878 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 52.8318 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 175.5071 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 51.9979 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 167.2175 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -70.1072 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) 0.0122 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 102.7109 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -103.7339 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -102.7034 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0048 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 153.5505 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 103.7768 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -153.5246 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0307 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 -2.513501 1.156593 -0.398397 2 6 0 -1.171785 0.881878 -0.361829 3 6 0 -2.133987 3.538037 -0.363297 4 6 0 -2.988394 2.467650 -0.399194 5 1 0 -3.211824 0.362378 -0.208429 6 1 0 -4.033364 2.630492 -0.209390 7 1 0 -2.523040 4.530895 -0.233072 8 1 0 -0.834572 -0.129586 -0.230224 9 6 0 -1.035375 3.166620 1.517321 10 1 0 -0.362710 3.976681 1.306844 11 1 0 -1.890590 3.426379 2.107021 12 6 0 -0.566861 1.872882 1.518250 13 1 0 0.468559 1.680945 1.308435 14 1 0 -1.057933 1.126310 2.108251 15 1 0 -0.465855 1.529390 -0.840338 16 1 0 -1.177001 3.492446 -0.841508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370039 0.000000 3 C 2.411750 2.825069 0.000000 4 C 1.394415 2.411667 1.370047 0.000000 5 H 1.074486 2.110727 3.357160 2.125672 0.000000 6 H 2.125579 3.357010 2.110677 1.074478 2.412316 7 H 3.378363 3.893301 1.074285 2.121587 4.225111 8 H 2.121636 1.074287 3.893282 3.378333 2.427721 9 C 3.145638 2.961394 2.209440 2.824159 3.947014 10 H 3.935307 3.607891 2.473702 3.475911 4.845274 11 H 3.437596 3.617510 2.484790 2.899215 4.061412 12 C 2.824183 2.209687 2.961223 3.145498 3.501266 13 H 3.475759 2.473665 3.607870 3.935153 4.193413 14 H 2.898772 2.484754 3.617025 3.437027 3.254204 15 H 2.127708 1.070785 2.654222 2.727296 3.049848 16 H 2.727414 2.654276 1.070788 2.127674 3.786637 6 7 8 9 10 6 H 0.000000 7 H 2.427586 0.000000 8 H 4.225012 4.956916 0.000000 9 C 3.500986 2.671754 3.736203 0.000000 10 H 4.193434 2.710262 4.409837 1.073767 0.000000 11 H 3.254332 2.663829 4.384379 1.070800 1.810395 12 C 3.946562 3.736147 2.671836 1.375959 2.124227 13 H 4.844868 4.410003 2.709917 2.124307 2.441601 14 H 4.060445 4.384009 2.663763 2.124282 3.041415 15 H 3.786508 3.689148 1.805656 2.926335 3.257340 16 H 3.049811 1.805656 3.689179 2.385434 2.347972 11 12 13 14 15 11 H 0.000000 12 C 2.124209 0.000000 13 H 3.041359 1.073759 0.000000 14 H 2.446148 1.070805 1.810388 0.000000 15 H 3.783565 2.385608 2.348047 3.034339 0.000000 16 H 3.034370 2.926383 3.257554 3.783366 2.087898 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 1.294075 -0.696741 -0.290611 2 6 0 0.428550 -1.412380 0.494076 3 6 0 0.427317 1.412688 0.493977 4 6 0 1.293489 0.697674 -0.290581 5 1 0 1.829953 -1.205518 -1.070676 6 1 0 1.828635 1.206798 -1.070911 7 1 0 0.355961 2.478590 0.380622 8 1 0 0.357804 -2.478326 0.380726 9 6 0 -1.530007 0.687441 -0.230261 10 1 0 -2.038186 1.219878 0.551558 11 1 0 -1.424655 1.222657 -1.151704 12 6 0 -1.529455 -0.688519 -0.230463 13 1 0 -2.037096 -1.221723 0.551172 14 1 0 -1.423187 -1.223490 -1.151948 15 1 0 0.123894 -1.043870 1.452181 16 1 0 0.123058 1.044028 1.452154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452615 3.6240430 2.3544719 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 227.5514162456 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Lastday\DATS_hessian_HF.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=4724156. 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) = -231.603208536 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0018 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=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.77D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.15D-10 2.81D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.71D-12 4.88D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.61D-14 5.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 32 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= 1.60D+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=4700349. 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= 6.52D-02 9.47D-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= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 4.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.55D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17188 -11.17141 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01487 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56717 -0.56498 -0.51452 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47756 -0.30291 -0.30086 Alpha virt. eigenvalues -- 0.14240 0.17295 0.26624 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33400 0.33553 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43798 0.44670 0.49572 0.53392 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83948 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00718 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08577 1.08633 1.10664 1.12707 1.18702 Alpha virt. eigenvalues -- 1.20795 1.30191 1.31990 1.32443 1.33317 Alpha virt. eigenvalues -- 1.37296 1.38084 1.39954 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47233 1.52605 1.57276 1.63114 1.67553 Alpha virt. eigenvalues -- 1.78622 1.88037 1.92905 2.21315 2.29890 Alpha virt. eigenvalues -- 2.77288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237748 0.464814 -0.101913 0.426747 0.406083 -0.038928 2 C 0.464814 5.307969 -0.029673 -0.101945 -0.038984 0.002421 3 C -0.101913 -0.029673 5.307974 0.464824 0.002419 -0.038997 4 C 0.426747 -0.101945 0.464824 5.237720 -0.038909 0.406086 5 H 0.406083 -0.038984 0.002419 -0.038909 0.451142 -0.001634 6 H -0.038928 0.002421 -0.038997 0.406086 -0.001634 0.451201 7 H 0.003348 0.000194 0.391033 -0.046106 -0.000044 -0.002546 8 H -0.046102 0.391027 0.000194 0.003347 -0.002544 -0.000044 9 C -0.023481 -0.016147 0.057174 -0.028695 -0.000030 0.000679 10 H 0.000116 0.001089 -0.010775 0.000492 0.000001 -0.000007 11 H 0.000716 0.000841 -0.010064 -0.003434 0.000006 0.000067 12 C -0.028677 0.057182 -0.016162 -0.023503 0.000679 -0.000030 13 H 0.000491 -0.010773 0.001090 0.000116 -0.000006 0.000001 14 H -0.003434 -0.010058 0.000840 0.000718 0.000067 0.000006 15 H -0.053642 0.400321 -0.000047 0.000362 0.001902 0.000042 16 H 0.000360 -0.000044 0.400316 -0.053644 0.000042 0.001903 7 8 9 10 11 12 1 C 0.003348 -0.046102 -0.023481 0.000116 0.000716 -0.028677 2 C 0.000194 0.391027 -0.016147 0.001089 0.000841 0.057182 3 C 0.391033 0.000194 0.057174 -0.010775 -0.010064 -0.016162 4 C -0.046106 0.003347 -0.028695 0.000492 -0.003434 -0.023503 5 H -0.000044 -0.002544 -0.000030 0.000001 0.000006 0.000679 6 H -0.002546 -0.000044 0.000679 -0.000007 0.000067 -0.000030 7 H 0.470314 -0.000001 -0.005134 -0.000034 -0.000223 0.000408 8 H -0.000001 0.470315 0.000407 -0.000009 -0.000011 -0.005134 9 C -0.005134 0.000407 5.343564 0.392396 0.396617 0.439461 10 H -0.000034 -0.000009 0.392396 0.478615 -0.024575 -0.049508 11 H -0.000223 -0.000011 0.396617 -0.024575 0.461719 -0.046132 12 C 0.000408 -0.005134 0.439461 -0.049508 -0.046132 5.343522 13 H -0.000009 -0.000034 -0.049499 -0.002414 0.002163 0.392401 14 H -0.000011 -0.000223 -0.046125 0.002163 -0.002515 0.396610 15 H -0.000035 -0.024169 -0.004676 0.000160 0.000012 -0.018148 16 H -0.024170 -0.000035 -0.018164 -0.001611 0.000590 -0.004676 13 14 15 16 1 C 0.000491 -0.003434 -0.053642 0.000360 2 C -0.010773 -0.010058 0.400321 -0.000044 3 C 0.001090 0.000840 -0.000047 0.400316 4 C 0.000116 0.000718 0.000362 -0.053644 5 H -0.000006 0.000067 0.001902 0.000042 6 H 0.000001 0.000006 0.000042 0.001903 7 H -0.000009 -0.000011 -0.000035 -0.024170 8 H -0.000034 -0.000223 -0.024169 -0.000035 9 C -0.049499 -0.046125 -0.004676 -0.018164 10 H -0.002414 0.002163 0.000160 -0.001611 11 H 0.002163 -0.002515 0.000012 0.000590 12 C 0.392401 0.396610 -0.018148 -0.004676 13 H 0.478592 -0.024576 -0.001612 0.000160 14 H -0.024576 0.461712 0.000590 0.000012 15 H -0.001612 0.000590 0.464841 0.004264 16 H 0.000160 0.000012 0.004264 0.464873 Mulliken charges: 1 1 C -0.244246 2 C -0.418234 3 C -0.418234 4 C -0.244175 5 H 0.219810 6 H 0.219780 7 H 0.213016 8 H 0.213014 9 C -0.438349 10 H 0.213901 11 H 0.224222 12 C -0.438294 13 H 0.213909 14 H 0.224221 15 H 0.229833 16 H 0.229825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024436 2 C 0.024613 3 C 0.024606 4 C -0.024395 9 C -0.000226 12 C -0.000163 APT charges: 1 1 C -0.109058 2 C 0.065683 3 C 0.065794 4 C -0.109258 5 H 0.029491 6 H 0.029472 7 H 0.016421 8 H 0.016400 9 C -0.048019 10 H 0.023886 11 H 0.009116 12 C -0.048083 13 H 0.023911 14 H 0.009122 15 H 0.012576 16 H 0.012548 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079567 2 C 0.094658 3 C 0.094763 4 C -0.079786 9 C -0.015018 12 C -0.015050 Electronic spatial extent (au): = 597.2534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= -0.0005 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4383 YY= -35.8787 ZZ= -37.4492 XY= -0.0033 XZ= -3.1320 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8495 YY= 2.7100 ZZ= 1.1395 XY= -0.0033 XZ= -3.1320 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5891 YYY= -0.0027 ZZZ= 0.4236 XYY= -1.5841 XXY= -0.0005 XXZ= -2.4922 XZZ= -1.1435 YZZ= 0.0001 YYZ= -1.1567 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1766 YYYY= -301.8771 ZZZZ= -99.5494 XXXY= -0.0232 XXXZ= -20.6218 YYYX= -0.0096 YYYZ= -0.0069 ZZZX= -4.3671 ZZZY= -0.0021 XXYY= -119.1924 XXZZ= -80.2036 YYZZ= -69.6714 XXYZ= -0.0032 YYXZ= -5.4945 ZZXY= -0.0016 N-N= 2.275514162456D+02 E-N=-9.934029081863D+02 KE= 2.311837605990D+02 Exact polarizability: 65.869 -0.005 73.840 -7.844 -0.004 45.331 Approx polarizability: 63.465 -0.005 72.917 -9.112 -0.004 42.211 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 --- -818.4710 0.0005 0.0007 0.0008 2.4476 3.3830 Low frequencies --- 4.8109 166.7257 284.3789 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8816408 2.3410062 1.2188164 Diagonal vibrational hyperpolarizability: -62.9576714 0.0066178 4.2572329 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 -- -818.4710 166.7256 284.3789 Red. masses -- 7.0063 2.0105 4.4037 Frc consts -- 2.7653 0.0329 0.2098 IR Inten -- 9.3078 0.6930 1.1442 Raman Activ -- 185.9380 0.1516 5.9237 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 0.12 -0.05 0.06 2 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 0.24 -0.15 0.09 3 6 0.33 0.09 0.08 -0.05 -0.04 0.06 -0.24 -0.15 -0.09 4 6 -0.02 0.10 0.04 -0.01 0.02 0.05 -0.12 -0.05 -0.06 5 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 0.23 -0.02 0.11 6 1 -0.12 0.00 -0.09 0.00 0.09 0.10 -0.23 -0.02 -0.12 7 1 0.11 0.06 0.02 -0.05 -0.03 0.14 -0.35 -0.16 -0.11 8 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 0.35 -0.16 0.11 9 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 0.06 0.19 0.07 10 1 0.20 0.04 0.09 0.04 0.27 -0.36 0.03 0.13 0.11 11 1 0.20 0.02 0.05 0.21 -0.23 -0.30 -0.04 0.26 0.09 12 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 -0.06 0.19 -0.07 13 1 0.20 -0.04 0.09 -0.04 0.27 0.36 -0.03 0.13 -0.11 14 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 0.04 0.26 -0.09 15 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 0.06 -0.12 0.02 16 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 -0.06 -0.12 -0.02 4 5 6 A A A Frequencies -- 324.4873 426.8915 476.4755 Red. masses -- 2.7560 2.5598 2.6360 Frc consts -- 0.1710 0.2748 0.3526 IR Inten -- 0.5657 0.2495 2.9925 Raman Activ -- 10.2437 8.2754 7.0832 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7660 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.06 0.05 0.05 0.07 2 6 -0.04 -0.04 -0.16 -0.01 0.22 0.03 -0.04 0.03 -0.03 3 6 -0.04 0.04 -0.16 -0.01 -0.22 0.03 0.04 0.03 0.03 4 6 0.16 0.00 0.09 0.10 0.00 -0.06 -0.05 0.05 -0.07 5 1 0.37 0.03 0.22 0.16 -0.12 0.07 0.21 0.02 0.21 6 1 0.37 -0.03 0.22 0.16 0.12 0.07 -0.21 0.02 -0.21 7 1 -0.03 0.03 -0.28 -0.04 -0.20 0.33 -0.14 0.01 -0.05 8 1 -0.03 -0.03 -0.28 -0.04 0.20 0.33 0.14 0.01 0.05 9 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.22 -0.08 0.06 10 1 0.00 0.00 0.15 -0.05 0.01 0.01 0.29 -0.01 0.05 11 1 -0.26 0.00 0.05 -0.09 0.01 -0.01 0.33 -0.07 0.09 12 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 -0.08 -0.06 13 1 0.00 0.00 0.15 -0.05 -0.01 0.01 -0.29 -0.01 -0.05 14 1 -0.26 0.00 0.05 -0.09 -0.01 -0.01 -0.33 -0.07 -0.09 15 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.30 0.05 -0.13 16 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 0.30 0.05 0.13 7 8 9 A A A Frequencies -- 567.5142 668.8423 730.7275 Red. masses -- 2.6462 2.0082 1.1030 Frc consts -- 0.5021 0.5293 0.3470 IR Inten -- 0.5513 0.2286 4.0956 Raman Activ -- 6.5057 1.1970 15.1442 Depolar (P) -- 0.7500 0.7500 0.5995 Depolar (U) -- 0.8571 0.8571 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 2 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 3 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 5 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 6 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 7 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 8 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 9 6 -0.13 0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 10 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 11 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 12 6 0.13 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 13 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 14 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 15 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 16 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 10 11 12 A A A Frequencies -- 789.5785 867.8136 896.4169 Red. masses -- 1.2067 1.2977 1.4424 Frc consts -- 0.4432 0.5758 0.6829 IR Inten -- 45.8125 0.7232 1.1293 Raman Activ -- 9.6640 107.6676 4.5566 Depolar (P) -- 0.6666 0.2147 0.7500 Depolar (U) -- 0.7999 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.04 -0.04 -0.04 0.01 0.11 -0.03 0.05 2 6 -0.01 0.05 0.00 -0.02 0.02 -0.05 0.02 0.04 0.02 3 6 -0.01 -0.05 0.00 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 4 6 0.06 0.01 0.04 -0.04 0.04 0.01 -0.11 -0.03 -0.05 5 1 -0.37 0.04 -0.29 0.04 -0.04 0.07 -0.09 0.01 -0.12 6 1 -0.37 -0.04 -0.28 0.04 0.04 0.07 0.09 0.01 0.12 7 1 -0.36 -0.11 -0.29 -0.24 -0.04 -0.04 0.44 0.11 0.32 8 1 -0.36 0.11 -0.29 -0.24 0.04 -0.04 -0.44 0.11 -0.32 9 6 -0.01 -0.01 -0.01 0.05 -0.06 0.04 0.04 -0.02 0.01 10 1 0.06 0.01 0.02 0.27 0.09 0.07 0.11 -0.02 0.05 11 1 0.02 0.00 0.00 0.38 -0.06 0.09 0.00 0.02 0.03 12 6 -0.01 0.01 -0.01 0.05 0.06 0.04 -0.04 -0.02 -0.01 13 1 0.06 -0.01 0.02 0.27 -0.09 0.07 -0.11 -0.02 -0.05 14 1 0.02 0.00 0.00 0.38 0.06 0.09 0.01 0.02 -0.03 15 1 0.14 -0.09 0.11 -0.32 0.17 -0.21 0.29 -0.13 0.18 16 1 0.14 0.09 0.11 -0.32 -0.17 -0.21 -0.29 -0.13 -0.18 13 14 15 A A A Frequencies -- 966.5272 1045.2493 1090.3263 Red. masses -- 1.0262 1.7381 1.2143 Frc consts -- 0.5648 1.1188 0.8505 IR Inten -- 0.4595 16.8353 18.8167 Raman Activ -- 7.3613 11.3072 6.4995 Depolar (P) -- 0.6253 0.0495 0.1019 Depolar (U) -- 0.7694 0.0943 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.10 0.01 0.02 0.03 0.06 2 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 -0.06 3 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 -0.06 4 6 0.00 -0.01 0.00 -0.07 -0.10 0.01 0.02 -0.03 0.06 5 1 -0.02 0.01 -0.01 0.07 0.01 0.18 -0.35 0.14 -0.26 6 1 -0.02 -0.01 -0.01 0.07 -0.01 0.18 -0.35 -0.14 -0.26 7 1 0.06 0.01 0.02 0.33 -0.15 -0.42 0.39 0.03 0.18 8 1 0.06 -0.01 0.02 0.33 0.15 -0.42 0.38 -0.03 0.18 9 6 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.02 10 1 0.18 0.43 -0.15 0.10 0.01 0.05 -0.07 -0.03 -0.02 11 1 -0.09 -0.42 -0.25 0.10 0.04 0.04 0.00 0.00 0.01 12 6 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.02 13 1 0.18 -0.43 -0.15 0.10 -0.01 0.05 -0.07 0.03 -0.02 14 1 -0.09 0.42 -0.25 0.10 -0.04 0.04 0.00 0.00 0.01 15 1 0.04 -0.01 0.02 -0.10 -0.27 0.10 -0.23 0.10 -0.17 16 1 0.04 0.01 0.02 -0.10 0.27 0.10 -0.23 -0.10 -0.17 16 17 18 A A A Frequencies -- 1097.9382 1115.9731 1145.9653 Red. masses -- 1.1650 1.1512 1.2009 Frc consts -- 0.8274 0.8447 0.9291 IR Inten -- 15.9711 0.6093 12.5481 Raman Activ -- 1.8840 0.4110 0.8708 Depolar (P) -- 0.7499 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 2 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 0.02 0.02 3 6 0.05 0.00 0.02 0.01 0.00 0.00 -0.01 0.02 -0.02 4 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 5 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 0.43 -0.09 0.34 6 1 -0.03 0.04 0.02 0.20 0.02 0.14 -0.43 -0.09 -0.34 7 1 -0.27 -0.04 -0.16 -0.09 -0.02 -0.08 0.12 0.04 0.14 8 1 0.27 -0.04 0.16 0.09 -0.02 0.08 -0.12 0.04 -0.14 9 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 -0.02 -0.01 0.02 10 1 0.44 0.08 0.21 -0.28 0.07 -0.16 -0.08 0.02 -0.04 11 1 0.13 0.11 0.06 0.54 0.00 0.12 0.25 0.01 0.07 12 6 0.05 -0.01 0.04 0.04 0.00 -0.05 0.02 -0.01 -0.02 13 1 -0.44 0.08 -0.21 0.28 0.07 0.16 0.08 0.02 0.04 14 1 -0.13 0.11 -0.06 -0.54 0.00 -0.12 -0.25 0.01 -0.07 15 1 0.30 -0.07 0.13 0.06 0.00 0.02 0.20 -0.09 0.13 16 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 -0.20 -0.09 -0.13 19 20 21 A A A Frequencies -- 1176.2784 1176.5656 1213.3473 Red. masses -- 1.3094 1.1847 1.4728 Frc consts -- 1.0674 0.9663 1.2775 IR Inten -- 1.3518 58.5366 1.0130 Raman Activ -- 0.7690 1.2809 12.8787 Depolar (P) -- 0.7419 0.5391 0.1319 Depolar (U) -- 0.8518 0.7005 0.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 -0.02 -0.02 -0.07 0.08 0.05 2 6 -0.07 0.02 -0.04 0.04 0.01 0.04 0.07 0.01 -0.04 3 6 0.06 0.02 0.03 0.06 0.00 0.05 0.07 -0.01 -0.04 4 6 -0.01 -0.02 -0.01 0.00 0.01 -0.03 -0.07 -0.08 0.05 5 1 0.03 -0.01 0.03 -0.05 -0.14 0.02 0.17 0.46 -0.02 6 1 -0.02 -0.05 -0.04 -0.05 0.14 0.01 0.17 -0.46 -0.02 7 1 -0.26 -0.02 -0.07 -0.17 -0.05 -0.18 -0.28 -0.04 0.01 8 1 0.30 -0.03 0.13 -0.09 0.04 -0.16 -0.28 0.04 0.01 9 6 0.07 0.02 0.03 0.06 -0.01 0.03 0.02 -0.01 0.01 10 1 -0.27 -0.09 -0.11 -0.32 -0.12 -0.13 -0.14 -0.06 -0.06 11 1 -0.21 -0.05 -0.06 -0.34 -0.15 -0.11 -0.12 -0.06 -0.05 12 6 -0.08 0.02 -0.03 0.04 0.01 0.02 0.02 0.01 0.01 13 1 0.36 -0.12 0.15 -0.23 0.09 -0.10 -0.14 0.06 -0.06 14 1 0.30 -0.09 0.08 -0.27 0.13 -0.09 -0.12 0.06 -0.04 15 1 0.45 -0.08 0.17 -0.37 -0.04 -0.09 0.17 0.26 -0.11 16 1 -0.33 -0.09 -0.14 -0.48 0.01 -0.13 0.17 -0.26 -0.11 22 23 24 A A A Frequencies -- 1230.9062 1349.6687 1387.0263 Red. masses -- 1.5185 1.8542 1.5031 Frc consts -- 1.3555 1.9900 1.7038 IR Inten -- 0.4111 0.6854 0.0016 Raman Activ -- 5.5558 41.3861 1.6376 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2620 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 2 6 0.04 0.12 -0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 3 6 -0.04 0.12 0.01 0.02 0.02 0.05 0.05 0.01 -0.06 4 6 -0.01 -0.08 0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 5 1 -0.15 -0.34 0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 6 1 0.15 -0.34 -0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 7 1 -0.39 0.13 0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 8 1 0.39 0.13 -0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 9 6 -0.01 0.00 -0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 10 1 0.04 0.01 0.02 0.11 0.35 -0.02 0.08 0.34 -0.07 11 1 0.02 0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 12 6 0.01 0.00 0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 13 1 -0.04 0.01 -0.02 0.11 -0.35 -0.02 -0.09 0.34 0.07 14 1 -0.02 0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 15 1 -0.21 -0.18 0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 16 1 0.21 -0.18 -0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 25 26 27 A A A Frequencies -- 1401.3594 1438.5947 1597.4573 Red. masses -- 1.4782 1.5597 1.2299 Frc consts -- 1.7103 1.9018 1.8492 IR Inten -- 0.0237 0.4899 2.9593 Raman Activ -- 4.8387 5.4983 5.3690 Depolar (P) -- 0.7500 0.3023 0.7500 Depolar (U) -- 0.8571 0.4642 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.07 0.06 0.04 -0.07 0.05 0.06 -0.06 2 6 0.05 -0.01 -0.07 -0.06 -0.01 0.07 0.01 0.00 -0.02 3 6 -0.05 -0.01 0.07 -0.06 0.01 0.07 -0.01 0.00 0.02 4 6 0.04 0.01 -0.07 0.06 -0.04 -0.07 -0.05 0.06 0.06 5 1 -0.16 -0.27 0.17 0.21 0.44 -0.23 -0.13 -0.37 0.10 6 1 0.16 -0.27 -0.17 0.21 -0.44 -0.23 0.13 -0.37 -0.10 7 1 0.06 0.00 0.01 0.02 0.03 0.08 0.20 -0.04 -0.38 8 1 -0.06 0.00 -0.01 0.02 -0.03 0.08 -0.20 -0.04 0.38 9 6 -0.03 0.00 0.08 -0.01 -0.09 -0.01 0.00 0.00 0.00 10 1 0.17 0.33 -0.03 0.07 -0.15 0.08 -0.01 0.00 -0.01 11 1 -0.08 -0.30 -0.10 0.09 -0.16 -0.02 -0.01 0.01 0.00 12 6 0.03 0.00 -0.08 -0.01 0.09 -0.01 0.00 0.00 0.00 13 1 -0.17 0.33 0.03 0.07 0.15 0.08 0.01 0.00 0.01 14 1 0.08 -0.30 0.10 0.09 0.16 -0.02 0.01 0.01 0.00 15 1 0.21 0.21 -0.11 -0.22 -0.21 0.11 -0.10 -0.34 0.09 16 1 -0.21 0.21 0.11 -0.22 0.21 0.11 0.10 -0.34 -0.09 28 29 30 A A A Frequencies -- 1633.1182 1634.1739 1690.3932 Red. masses -- 1.1065 1.8247 1.2486 Frc consts -- 1.7388 2.8711 2.1021 IR Inten -- 2.7737 7.5443 3.6965 Raman Activ -- 4.4664 11.7900 12.2615 Depolar (P) -- 0.7500 0.4573 0.5181 Depolar (U) -- 0.8571 0.6276 0.6826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.18 -0.02 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.02 -0.04 0.04 3 6 0.00 0.00 0.00 0.03 0.04 -0.02 -0.02 0.04 0.04 4 6 0.00 0.00 0.00 0.03 -0.18 -0.02 0.01 -0.01 -0.01 5 1 0.00 -0.01 0.00 -0.20 -0.31 0.16 -0.01 -0.02 -0.01 6 1 0.01 -0.01 0.00 -0.20 0.31 0.16 -0.01 0.02 -0.01 7 1 0.01 0.00 0.00 -0.26 0.06 0.33 0.13 0.00 -0.31 8 1 -0.01 0.00 0.00 -0.26 -0.06 0.33 0.13 0.00 -0.31 9 6 -0.01 0.07 0.00 -0.02 0.01 -0.01 -0.02 0.08 -0.01 10 1 0.01 -0.38 0.30 0.05 -0.15 0.14 0.02 -0.25 0.25 11 1 0.19 -0.40 -0.24 0.13 -0.15 -0.07 0.17 -0.26 -0.18 12 6 0.01 0.07 0.00 -0.02 -0.01 -0.01 -0.02 -0.08 -0.01 13 1 -0.01 -0.38 -0.31 0.05 0.15 0.14 0.02 0.25 0.25 14 1 -0.19 -0.40 0.24 0.13 0.15 -0.07 0.17 0.26 -0.18 15 1 0.01 0.00 0.00 -0.07 -0.16 0.00 0.04 0.34 -0.09 16 1 0.00 0.00 0.00 -0.07 0.16 0.00 0.04 -0.34 -0.09 31 32 33 A A A Frequencies -- 1724.7384 1736.2719 3315.6199 Red. masses -- 1.8399 2.0127 1.0596 Frc consts -- 3.2247 3.5748 6.8632 IR Inten -- 2.7512 2.7282 1.9352 Raman Activ -- 16.6370 9.1928 7.3714 Depolar (P) -- 0.7298 0.7500 0.7500 Depolar (U) -- 0.8438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.03 -0.09 -0.09 0.09 0.01 -0.01 -0.02 2 6 -0.05 -0.07 0.05 0.08 0.09 -0.09 0.01 0.02 -0.01 3 6 -0.05 0.07 0.05 -0.08 0.09 0.09 -0.01 0.02 0.01 4 6 0.04 -0.11 -0.03 0.09 -0.09 -0.09 -0.01 -0.01 0.02 5 1 -0.07 -0.12 0.04 0.10 0.36 -0.05 -0.15 0.14 0.21 6 1 -0.08 0.12 0.04 -0.10 0.36 0.05 0.15 0.14 -0.21 7 1 0.10 0.05 -0.26 0.16 0.07 -0.34 0.02 -0.30 0.04 8 1 0.10 -0.05 -0.26 -0.16 0.07 0.34 -0.02 -0.30 -0.04 9 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 10 1 0.04 0.22 -0.21 0.02 0.00 0.01 -0.21 0.22 0.34 11 1 -0.11 0.23 0.19 0.01 0.00 0.00 0.04 0.14 -0.25 12 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 13 1 0.04 -0.22 -0.21 -0.02 0.00 -0.01 0.21 0.22 -0.34 14 1 -0.11 -0.23 0.19 -0.01 0.00 0.00 -0.04 0.14 0.25 15 1 0.07 0.38 -0.09 -0.07 -0.39 0.05 -0.05 0.07 0.16 16 1 0.07 -0.38 -0.09 0.07 -0.39 -0.05 0.05 0.07 -0.16 34 35 36 A A A Frequencies -- 3319.1881 3323.5625 3331.7079 Red. masses -- 1.0706 1.0627 1.0703 Frc consts -- 6.9495 6.9159 7.0001 IR Inten -- 0.8029 11.1283 32.0767 Raman Activ -- 73.7054 76.8423 7.8773 Depolar (P) -- 0.7500 0.5767 0.7500 Depolar (U) -- 0.8571 0.7316 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 2 6 0.00 0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 3 6 0.00 0.01 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 4 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 5 1 -0.26 0.24 0.38 -0.13 0.12 0.19 -0.18 0.17 0.26 6 1 0.26 0.24 -0.37 -0.13 -0.13 0.19 0.18 0.17 -0.26 7 1 0.01 -0.21 0.02 -0.04 0.54 -0.07 -0.03 0.46 -0.06 8 1 -0.01 -0.21 -0.03 -0.04 -0.53 -0.07 0.03 0.46 0.06 9 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.17 -0.18 -0.27 0.07 -0.07 -0.11 -0.07 0.07 0.11 11 1 -0.03 -0.11 0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 12 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.16 -0.18 0.27 0.07 0.07 -0.11 0.07 0.07 -0.10 14 1 0.03 -0.11 -0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 15 1 -0.02 0.02 0.04 -0.10 0.13 0.29 0.11 -0.13 -0.31 16 1 0.02 0.02 -0.04 -0.10 -0.13 0.29 -0.11 -0.13 0.31 37 38 39 A A A Frequencies -- 3334.7687 3348.0028 3395.5198 Red. masses -- 1.0654 1.0900 1.1116 Frc consts -- 6.9805 7.1989 7.5508 IR Inten -- 12.9606 14.1808 0.4497 Raman Activ -- 127.5013 228.0230 57.9329 Depolar (P) -- 0.0865 0.1184 0.7500 Depolar (U) -- 0.1592 0.2117 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 3 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 4 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 5 1 -0.06 0.06 0.09 -0.31 0.30 0.46 -0.02 0.02 0.02 6 1 -0.06 -0.06 0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 7 1 -0.01 0.13 -0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 8 1 -0.01 -0.13 -0.01 0.01 0.19 0.02 0.01 0.14 0.01 9 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.02 0.01 -0.06 10 1 -0.26 0.27 0.41 0.03 -0.03 -0.04 -0.16 0.17 0.25 11 1 0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 12 6 0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 13 1 -0.26 -0.27 0.41 0.03 0.03 -0.04 0.16 0.18 -0.25 14 1 0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 15 1 -0.01 0.02 0.04 0.07 -0.09 -0.21 -0.06 0.06 0.16 16 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 0.06 0.06 -0.16 40 41 42 A A A Frequencies -- 3408.3482 3408.9918 3425.4883 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6126 7.6132 7.7084 IR Inten -- 12.8876 4.7555 20.2543 Raman Activ -- 14.1099 80.9253 37.7768 Depolar (P) -- 0.7500 0.7159 0.6935 Depolar (U) -- 0.8571 0.8344 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 -0.01 0.05 0.05 0.00 0.01 0.01 3 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.04 -0.03 -0.06 0.05 -0.05 -0.08 0.01 -0.01 -0.01 6 1 -0.04 -0.04 0.06 0.05 0.05 -0.07 0.01 0.01 -0.01 7 1 0.03 -0.36 0.03 -0.03 0.37 -0.04 -0.01 0.08 -0.01 8 1 -0.03 -0.35 -0.03 -0.03 -0.38 -0.04 -0.01 -0.08 -0.01 9 6 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.02 -0.01 0.06 10 1 -0.07 0.07 0.10 -0.03 0.04 0.05 0.18 -0.20 -0.28 11 1 -0.02 -0.09 0.16 -0.02 -0.08 0.12 0.06 0.29 -0.48 12 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 0.01 0.06 13 1 0.07 0.07 -0.11 -0.03 -0.04 0.05 0.18 0.20 -0.28 14 1 0.02 -0.09 -0.16 -0.02 0.07 0.12 0.06 -0.29 -0.48 15 1 0.17 -0.19 -0.49 0.17 -0.20 -0.51 0.04 -0.05 -0.12 16 1 -0.17 -0.20 0.50 0.17 0.19 -0.50 0.04 0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.99214 497.99112 766.51635 X 0.99975 -0.00011 -0.02225 Y 0.00011 1.00000 -0.00001 Z 0.02225 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17393 0.11300 Rotational constants (GHZ): 4.44526 3.62404 2.35447 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.9 (Joules/Mol) 95.29944 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.88 409.16 466.86 614.20 685.54 (Kelvin) 816.53 962.31 1051.35 1136.03 1248.59 1289.74 1390.62 1503.88 1568.73 1579.69 1605.63 1648.79 1692.40 1692.81 1745.73 1771.00 1941.87 1995.62 2016.24 2069.81 2298.38 2349.69 2351.21 2432.10 2481.51 2498.10 4770.43 4775.57 4781.86 4793.58 4797.98 4817.02 4885.39 4903.85 4904.77 4928.51 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157557 Thermal correction to Enthalpy= 0.158501 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445651 Sum of electronic and thermal Enthalpies= -231.444707 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.703 74.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.091 15.741 9.196 Vibration 1 0.624 1.883 2.472 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286009D-56 -56.543620 -130.196496 Total V=0 0.204772D+14 13.311272 30.650336 Vib (Bot) 0.694394D-69 -69.158394 -159.243087 Vib (Bot) 1 0.121001D+01 0.082788 0.190628 Vib (Bot) 2 0.674505D+00 -0.171015 -0.393776 Vib (Bot) 3 0.577760D+00 -0.238253 -0.548597 Vib (Bot) 4 0.409145D+00 -0.388123 -0.893686 Vib (Bot) 5 0.352067D+00 -0.453375 -1.043934 Vib (Bot) 6 0.271858D+00 -0.565658 -1.302476 Vib (V=0) 0.497162D+01 0.696498 1.603745 Vib (V=0) 1 0.180924D+01 0.257497 0.592909 Vib (V=0) 2 0.133962D+01 0.126981 0.292384 Vib (V=0) 3 0.126407D+01 0.101772 0.234339 Vib (V=0) 4 0.114606D+01 0.059209 0.136334 Vib (V=0) 5 0.111152D+01 0.045916 0.105724 Vib (V=0) 6 0.106913D+01 0.029030 0.066843 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140921D+06 5.148977 11.855957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038176 -0.000022666 -0.000036395 2 6 -0.000017929 0.000016333 0.000038477 3 6 -0.000001212 -0.000038032 0.000004239 4 6 -0.000019960 0.000031190 0.000023342 5 1 0.000010601 0.000013293 0.000014964 6 1 0.000001650 0.000004115 -0.000012735 7 1 0.000002615 0.000003793 0.000001023 8 1 -0.000003636 -0.000004192 -0.000015126 9 6 0.000032718 -0.000069509 0.000007416 10 1 -0.000004943 0.000002593 0.000005060 11 1 -0.000002506 -0.000005854 -0.000006929 12 6 -0.000033744 0.000040353 -0.000029390 13 1 0.000003707 0.000004446 0.000008293 14 1 0.000003841 0.000021976 0.000011591 15 1 -0.000005312 -0.000000327 -0.000005935 16 1 -0.000004066 0.000002488 -0.000007894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069509 RMS 0.000020585 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074445 RMS 0.000010688 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 --- -0.07234 0.00229 0.01414 0.01504 0.01851 Eigenvalues --- 0.02139 0.02468 0.02967 0.03365 0.03369 Eigenvalues --- 0.03854 0.03919 0.04372 0.05596 0.06056 Eigenvalues --- 0.06096 0.06480 0.06620 0.06803 0.06936 Eigenvalues --- 0.07563 0.08194 0.09014 0.12009 0.14430 Eigenvalues --- 0.15039 0.17344 0.20692 0.38476 0.39307 Eigenvalues --- 0.39341 0.39535 0.39625 0.39644 0.39764 Eigenvalues --- 0.40461 0.40573 0.40579 0.40860 0.51082 Eigenvalues --- 0.51569 0.55939 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D40 D24 1 -0.57681 -0.57670 0.17671 -0.17663 0.16148 D3 R14 D25 D6 R2 1 -0.16147 0.15225 0.14440 -0.14438 -0.13812 Angle between quadratic step and forces= 68.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015549 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58900 -0.00003 0.00000 -0.00005 -0.00005 2.58895 R2 2.63506 0.00001 0.00000 0.00006 0.00006 2.63512 R3 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R4 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R5 4.17570 0.00000 0.00000 -0.00023 -0.00023 4.17547 R6 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R7 2.58901 -0.00003 0.00000 -0.00007 -0.00007 2.58895 R8 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R9 4.17524 0.00000 0.00000 0.00023 0.00023 4.17547 R10 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R11 2.03047 0.00000 0.00000 -0.00002 -0.00002 2.03045 R12 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R13 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R14 2.60019 -0.00007 0.00000 -0.00015 -0.00015 2.60004 R15 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R16 2.02353 -0.00001 0.00000 -0.00002 -0.00002 2.02351 A1 2.12008 0.00001 0.00000 0.00001 0.00001 2.12008 A2 2.07550 -0.00001 0.00000 -0.00002 -0.00003 2.07547 A3 2.06432 0.00000 0.00000 -0.00005 -0.00005 2.06427 A4 2.09378 -0.00001 0.00000 -0.00005 -0.00005 2.09373 A5 1.77306 0.00000 0.00000 0.00011 0.00011 1.77317 A6 2.10884 0.00000 0.00000 -0.00006 -0.00006 2.10877 A7 1.80502 0.00001 0.00000 0.00015 0.00015 1.80517 A8 2.00110 0.00000 0.00000 -0.00004 -0.00004 2.00107 A9 1.49927 0.00000 0.00000 0.00008 0.00008 1.49935 A10 2.09369 0.00000 0.00000 0.00005 0.00005 2.09373 A11 1.77323 0.00000 0.00000 -0.00007 -0.00007 1.77317 A12 2.10876 0.00000 0.00000 0.00001 0.00001 2.10878 A13 1.80519 0.00000 0.00000 -0.00002 -0.00002 1.80517 A14 2.00110 0.00000 0.00000 -0.00004 -0.00004 2.00107 A15 1.49932 0.00000 0.00000 0.00003 0.00003 1.49935 A16 2.12019 -0.00002 0.00000 -0.00010 -0.00010 2.12008 A17 2.06418 0.00001 0.00000 0.00009 0.00009 2.06427 A18 2.07541 0.00001 0.00000 0.00006 0.00006 2.07547 A19 1.58863 0.00000 0.00000 -0.00009 -0.00009 1.58854 A20 1.60164 -0.00001 0.00000 -0.00011 -0.00011 1.60154 A21 1.90492 0.00001 0.00000 -0.00003 -0.00003 1.90489 A22 2.01006 0.00000 0.00000 -0.00001 -0.00001 2.01004 A23 2.08996 0.00000 0.00000 0.00014 0.00014 2.09010 A24 2.09401 0.00000 0.00000 -0.00003 -0.00003 2.09397 A25 1.90487 0.00000 0.00000 0.00002 0.00002 1.90489 A26 1.58836 0.00000 0.00000 0.00018 0.00018 1.58854 A27 1.60137 0.00001 0.00000 0.00016 0.00016 1.60154 A28 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A29 2.09412 -0.00001 0.00000 -0.00015 -0.00015 2.09397 A30 2.01005 0.00000 0.00000 0.00000 0.00000 2.01004 D1 2.99952 0.00001 0.00000 0.00020 0.00020 2.99972 D2 1.02624 0.00000 0.00000 -0.00004 -0.00004 1.02620 D3 -0.58198 -0.00001 0.00000 -0.00019 -0.00019 -0.58217 D4 0.09214 0.00001 0.00000 0.00055 0.00055 0.09269 D5 -1.88113 0.00000 0.00000 0.00031 0.00031 -1.88083 D6 2.79382 0.00000 0.00000 0.00016 0.00016 2.79398 D7 -0.00013 0.00001 0.00000 0.00013 0.00013 0.00000 D8 -2.90839 0.00000 0.00000 -0.00010 -0.00010 -2.90849 D9 2.90870 0.00000 0.00000 -0.00021 -0.00021 2.90849 D10 0.00044 -0.00001 0.00000 -0.00044 -0.00044 0.00000 D11 -0.88249 0.00000 0.00000 0.00017 0.00017 -0.88231 D12 -3.01366 0.00000 0.00000 0.00009 0.00009 -3.01356 D13 1.25859 -0.00001 0.00000 0.00009 0.00009 1.25868 D14 -3.06357 0.00000 0.00000 0.00011 0.00011 -3.06346 D15 1.08845 0.00000 0.00000 0.00004 0.00004 1.08848 D16 -0.92249 0.00000 0.00000 0.00003 0.00003 -0.92246 D17 1.22322 0.00000 0.00000 0.00013 0.00013 1.22335 D18 -0.90795 0.00000 0.00000 0.00005 0.00005 -0.90789 D19 -2.91888 -0.00001 0.00000 0.00004 0.00004 -2.91884 D20 -2.99969 0.00000 0.00000 -0.00003 -0.00003 -2.99972 D21 -0.09289 0.00000 0.00000 0.00020 0.00020 -0.09269 D22 -1.02612 0.00000 0.00000 -0.00008 -0.00008 -1.02620 D23 1.88069 0.00000 0.00000 0.00014 0.00014 1.88083 D24 0.58226 0.00001 0.00000 -0.00008 -0.00008 0.58217 D25 -2.79412 0.00001 0.00000 0.00014 0.00014 -2.79398 D26 3.01318 0.00001 0.00000 0.00038 0.00038 3.01356 D27 -1.25904 0.00001 0.00000 0.00036 0.00036 -1.25868 D28 0.88205 0.00001 0.00000 0.00027 0.00027 0.88231 D29 -1.08887 0.00000 0.00000 0.00039 0.00039 -1.08848 D30 0.92209 0.00000 0.00000 0.00037 0.00037 0.92246 D31 3.06318 0.00000 0.00000 0.00028 0.00028 3.06346 D32 0.90753 0.00000 0.00000 0.00036 0.00036 0.90789 D33 2.91850 0.00000 0.00000 0.00034 0.00034 2.91884 D34 -1.22360 0.00000 0.00000 0.00025 0.00025 -1.22335 D35 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D36 1.79264 0.00001 0.00000 0.00002 0.00002 1.79266 D37 -1.81050 -0.00001 0.00000 -0.00036 -0.00036 -1.81086 D38 -1.79251 0.00000 0.00000 -0.00015 -0.00015 -1.79266 D39 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D40 2.67996 -0.00001 0.00000 -0.00030 -0.00030 2.67966 D41 1.81125 0.00000 0.00000 -0.00039 -0.00039 1.81086 D42 -2.67951 0.00000 0.00000 -0.00015 -0.00015 -2.67966 D43 0.00054 -0.00001 0.00000 -0.00054 -0.00054 0.00000 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.299979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2097 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0708 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2094 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0708 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0745 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0738 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0708 -DE/DX = 0.0 ! ! R14 R(9,12) 1.376 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.0738 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4713 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9172 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.2768 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9646 -DE/DX = 0.0 ! ! A5 A(1,2,12) 101.5886 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.8274 -DE/DX = 0.0 ! ! A7 A(8,2,12) 103.4203 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.6548 -DE/DX = 0.0 ! ! A9 A(12,2,15) 85.9021 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9594 -DE/DX = 0.0 ! ! A11 A(4,3,9) 101.5988 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.8231 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.43 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.6547 -DE/DX = 0.0 ! ! A15 A(9,3,16) 85.9047 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.4778 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.2688 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.9124 -DE/DX = 0.0 ! ! A19 A(3,9,10) 91.0216 -DE/DX = 0.0 ! ! A20 A(3,9,11) 91.7675 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.1439 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.1677 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.746 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9777 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.1409 -DE/DX = 0.0 ! ! A26 A(2,12,13) 91.0064 -DE/DX = 0.0 ! ! A27 A(2,12,14) 91.7518 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.7543 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.9843 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.1673 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 171.8599 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 58.7995 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -33.3453 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 5.2793 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -107.7811 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 160.0742 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0073 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -166.6386 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.6563 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.025 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -50.5628 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -172.6697 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 72.1122 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.5296 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.3635 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.8546 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 70.0855 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.0215 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.2396 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -171.8696 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) -5.322 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -58.7923 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 107.7554 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 33.3609 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -160.0915 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 172.6427 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -72.1377 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 50.5376 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.3878 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.8318 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.5071 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 51.9979 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 167.2175 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -70.1072 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) 0.0122 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.7109 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.7339 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.7034 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0048 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 153.5505 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.7768 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -153.5246 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 0.0307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|FV611|21-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Die ls Alder Transition State Optimisation (Hessian)||0,1|C,-2.5135005909, 1.1565930782,-0.3983968379|C,-1.1717852299,0.8818781675,-0.3618285895| C,-2.1339865352,3.5380369105,-0.3632971375|C,-2.9883942796,2.467649794 8,-0.3991938671|H,-3.2118237398,0.3623781882,-0.2084291017|H,-4.033363 6746,2.6304918492,-0.2093902228|H,-2.5230395199,4.5308950603,-0.233072 2689|H,-0.8345724324,-0.1295862404,-0.2302241167|C,-1.0353747266,3.166 6200911,1.5173211029|H,-0.362710386,3.9766809603,1.3068441498|H,-1.890 5896909,3.4263790499,2.1070207458|C,-0.5668614159,1.872881733,1.518249 6282|H,0.4685591931,1.6809448987,1.3084353081|H,-1.0579331628,1.126309 5759,2.1082513547|H,-0.4658547256,1.5293896742,-0.8403381737|H,-1.1770 007429,3.4924457984,-0.8415084236||Version=EM64W-G09RevD.01|State=1-A| HF=-231.6032085|RMSD=1.147e-009|RMSF=2.058e-005|ZeroPoint=0.1518693|Th ermal=0.1575571|Dipole=0.1688921,0.0611485,0.1379546|DipoleDeriv=-0.06 70075,0.1085129,-0.1263959,0.0877971,0.0302761,-0.0368753,0.007922,-0. 2900568,-0.2904438,0.0629451,-0.0608753,-0.0023264,-0.01347,0.0818896, -0.0044627,-0.0068248,0.0709465,0.052213,0.0342505,0.0210683,-0.004550 7,-0.0264019,0.1106044,0.0016307,0.0403597,-0.0590625,0.0525265,0.0693 412,-0.0761018,-0.120877,-0.0552793,-0.1061118,-0.0528497,-0.1799657,0 .2276166,-0.2910032,-0.0223068,-0.0911441,0.0072842,-0.0881616,-0.0395 387,0.0106552,0.050755,0.0764579,0.1503189,-0.1176239,0.0260717,0.0123 401,0.0231692,0.0556654,-0.0034083,0.0880116,-0.026143,0.1503757,0.049 0025,0.0736141,0.0228759,0.0553423,-0.0984294,0.0060955,0.0009135,0.03 16519,0.0986891,0.0519058,0.0518742,0.0213981,0.0700837,-0.1013954,0.0 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 08:55:47 2014.