Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1160. 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 01-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92461 -3.40387 2.13426 H -0.83547 -4.47085 2.03122 C -2.20032 -2.85567 2.12496 H -2.35022 -1.79683 2.22411 H -3.07222 -3.47065 2.01884 C 0.24361 -2.6653 2.26783 H 1.20632 -3.13738 2.26896 H 0.21581 -1.59695 2.37412 C -0.85139 -1.78019 0. H -0.85139 -0.70454 0. C 0.37636 -2.4288 0. H 0.43769 -3.50103 0. H 1.298 -1.88085 0. C -2.07914 -2.4288 0. H -3.00078 -1.88085 0. H -2.14048 -3.50103 0. Add virtual bond connecting atoms C11 and C6 Dist= 4.32D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.10D+00. Add virtual bond connecting atoms C14 and H4 Dist= 4.40D+00. Add virtual bond connecting atoms H15 and H4 Dist= 4.38D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1708 calculate D2E/DX2 analytically ! ! R7 R(3,16) 2.2216 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.328 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.3188 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R12 R(6,11) 2.284 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1212 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.4197 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 91.8856 calculate D2E/DX2 analytically ! ! A7 A(1,3,16) 82.3552 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 112.2383 calculate D2E/DX2 analytically ! ! A10 A(5,3,14) 93.5144 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 76.1504 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 85.1174 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 90.4847 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A17 A(7,6,11) 89.6824 calculate D2E/DX2 analytically ! ! A18 A(8,6,11) 89.8146 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A22 A(6,11,9) 89.827 calculate D2E/DX2 analytically ! ! A23 A(6,11,12) 84.2574 calculate D2E/DX2 analytically ! ! A24 A(6,11,13) 95.9046 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 121.1212 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 121.4197 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A28 A(3,14,9) 98.118 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 93.0099 calculate D2E/DX2 analytically ! ! A30 A(4,14,9) 88.6334 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 105.3298 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -95.2776 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,16) -68.5915 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) 84.7224 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,16) 111.4085 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 89.9239 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,11) -90.0761 calculate D2E/DX2 analytically ! ! D15 D(1,3,4,15) 110.1528 calculate D2E/DX2 analytically ! ! D16 D(5,3,4,15) -69.8472 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,15) 15.6234 calculate D2E/DX2 analytically ! ! D18 D(1,3,14,9) -50.2588 calculate D2E/DX2 analytically ! ! D19 D(1,3,14,15) -172.5896 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,9) -171.8994 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,15) 65.7697 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 60.302 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -61.0144 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -178.1123 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -178.2797 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 60.4039 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.694 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -60.8188 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 177.8648 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 60.7669 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 96.8174 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -83.1827 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -98.5857 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,4) -72.8721 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) 81.4143 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,4) 107.128 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924606 -3.403874 2.134260 2 1 0 -0.835472 -4.470854 2.031216 3 6 0 -2.200322 -2.855666 2.124959 4 1 0 -2.350219 -1.796827 2.224107 5 1 0 -3.072216 -3.470652 2.018843 6 6 0 0.243613 -2.665301 2.267830 7 1 0 1.206319 -3.137384 2.268963 8 1 0 0.215807 -1.596951 2.374116 9 6 0 -0.851393 -1.780186 0.000000 10 1 0 -0.851393 -0.704542 0.000000 11 6 0 0.376356 -2.428800 0.000000 12 1 0 0.437690 -3.501031 0.000000 13 1 0 1.297996 -1.880852 0.000000 14 6 0 -2.079142 -2.428800 0.000000 15 1 0 -3.000782 -1.880852 0.000000 16 1 0 -2.140476 -3.501031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.150126 3.079300 1.073983 0.000000 5 H 2.151745 2.450220 1.072226 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 2.735712 3.421302 7 H 2.151745 2.450220 3.421302 3.801062 4.298778 8 H 2.150126 3.079300 2.735712 2.578166 3.801062 9 C 2.682683 3.371318 2.737100 2.682053 3.444627 10 H 3.441921 4.279159 3.310951 2.895897 4.081562 11 C 2.682971 3.124796 3.367036 3.574948 4.129628 12 H 2.533842 2.585989 3.448341 3.952645 4.049208 13 H 3.437240 3.922453 4.207605 4.273544 5.069708 14 C 2.615107 3.137282 2.170795 2.327988 2.479390 15 H 3.344423 3.939862 2.471124 2.318824 2.570660 16 H 2.458220 2.601813 2.221605 2.809796 2.223688 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.669367 3.350278 2.609390 0.000000 10 H 3.191656 3.911662 2.751679 1.075644 0.000000 11 C 2.283990 2.517762 2.520749 1.388549 2.116704 12 H 2.424699 2.423061 3.051422 2.150126 3.079300 13 H 2.621095 2.595279 2.624530 2.151745 2.450220 14 C 3.254870 4.055187 3.405171 1.388549 2.116704 15 H 4.035407 4.942345 4.007926 2.151745 2.450220 16 H 3.394905 4.059738 3.848898 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 H 1.072226 1.834422 0.000000 14 C 2.455497 2.735712 3.421302 0.000000 15 H 3.421302 3.801062 4.298778 1.072226 0.000000 16 H 2.735712 2.578166 3.801062 1.073983 1.834422 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 1.005091 0.790440 -0.338667 2 1 0 1.222808 1.029110 -1.364652 3 6 0 1.633721 -0.315757 0.217409 4 1 0 1.454657 -0.601742 1.237011 5 1 0 2.315076 -0.916534 -0.352231 6 6 0 0.113894 1.608801 0.342597 7 1 0 -0.345646 2.452741 -0.133066 8 1 0 -0.141095 1.418961 1.368454 9 6 0 -1.060162 -0.788438 0.323646 10 1 0 -1.409508 -1.022324 1.313729 11 6 0 -1.632105 0.297103 -0.326391 12 1 0 -1.322964 0.577431 -1.315981 13 1 0 -2.397544 0.886977 0.138173 14 6 0 -0.066908 -1.591913 -0.220359 15 1 0 0.342607 -2.420076 0.323801 16 1 0 0.320425 -1.405954 -1.204652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483458 3.9410267 2.4303098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0636020262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4724570. 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) = -231.576625588 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0019 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=4700871. 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= 5.44D-02 9.05D-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= 2.35D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 5.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-12 4.42D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 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 -- -11.17402 -11.17264 -11.17004 -11.16689 -11.15731 Alpha occ. eigenvalues -- -11.15539 -1.09584 -1.02958 -0.95069 -0.87349 Alpha occ. eigenvalues -- -0.76324 -0.75271 -0.65515 -0.64074 -0.61388 Alpha occ. eigenvalues -- -0.58212 -0.54032 -0.52055 -0.50411 -0.49910 Alpha occ. eigenvalues -- -0.47603 -0.30073 -0.27541 Alpha virt. eigenvalues -- 0.12952 0.18837 0.26951 0.27821 0.28502 Alpha virt. eigenvalues -- 0.29592 0.33063 0.34615 0.37020 0.37201 Alpha virt. eigenvalues -- 0.38695 0.39246 0.42165 0.52907 0.55537 Alpha virt. eigenvalues -- 0.57985 0.60344 0.88482 0.89506 0.91563 Alpha virt. eigenvalues -- 0.93783 0.97431 1.00858 1.03344 1.05567 Alpha virt. eigenvalues -- 1.05791 1.08522 1.11107 1.16127 1.18174 Alpha virt. eigenvalues -- 1.22415 1.29154 1.31172 1.31860 1.34646 Alpha virt. eigenvalues -- 1.36179 1.37208 1.41232 1.42262 1.43034 Alpha virt. eigenvalues -- 1.48687 1.55349 1.61733 1.64145 1.71904 Alpha virt. eigenvalues -- 1.77149 1.82459 2.12033 2.16706 2.26099 Alpha virt. eigenvalues -- 2.70619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.330723 0.404036 0.434739 -0.049429 -0.047152 0.470212 2 H 0.404036 0.454768 -0.039874 0.001829 -0.001231 -0.037815 3 C 0.434739 -0.039874 5.370477 0.398596 0.392858 -0.092978 4 H -0.049429 0.001829 0.398596 0.449633 -0.020055 0.001768 5 H -0.047152 -0.001231 0.392858 -0.020055 0.457393 0.002333 6 C 0.470212 -0.037815 -0.092978 0.001768 0.002333 5.321227 7 H -0.047113 -0.001302 0.002354 0.000005 -0.000045 0.391950 8 H -0.050581 0.001848 0.001384 0.001393 0.000007 0.398447 9 C -0.072779 0.000629 -0.041544 -0.003431 0.001071 -0.046723 10 H 0.000400 0.000004 0.000357 0.000405 -0.000009 0.000245 11 C -0.043939 0.000061 -0.011893 0.000349 0.000061 0.043208 12 H -0.005421 0.000657 0.000312 0.000016 -0.000003 -0.012496 13 H 0.000711 -0.000003 0.000032 0.000001 0.000000 -0.001832 14 C -0.058679 0.000396 0.056555 -0.015442 -0.008105 -0.017187 15 H 0.001192 -0.000010 -0.006684 -0.001209 -0.000390 0.000117 16 H -0.009036 0.000669 -0.023340 0.001416 -0.001336 0.000574 7 8 9 10 11 12 1 C -0.047113 -0.050581 -0.072779 0.000400 -0.043939 -0.005421 2 H -0.001302 0.001848 0.000629 0.000004 0.000061 0.000657 3 C 0.002354 0.001384 -0.041544 0.000357 -0.011893 0.000312 4 H 0.000005 0.001393 -0.003431 0.000405 0.000349 0.000016 5 H -0.000045 0.000007 0.001071 -0.000009 0.000061 -0.000003 6 C 0.391950 0.398447 -0.046723 0.000245 0.043208 -0.012496 7 H 0.456763 -0.020673 0.000533 -0.000006 -0.004360 -0.000456 8 H -0.020673 0.455260 -0.003443 0.000388 -0.008730 0.000746 9 C 0.000533 -0.003443 5.305515 0.404862 0.465261 -0.050359 10 H -0.000006 0.000388 0.404862 0.453953 -0.038062 0.001827 11 C -0.004360 -0.008730 0.465261 -0.038062 5.315673 0.399401 12 H -0.000456 0.000746 -0.050359 0.001827 0.399401 0.457431 13 H -0.000340 -0.000162 -0.046149 -0.001324 0.390416 -0.021090 14 C 0.000103 0.000448 0.437000 -0.038841 -0.092683 0.001610 15 H 0.000000 -0.000001 -0.046175 -0.001307 0.002333 0.000007 16 H -0.000004 0.000021 -0.050378 0.001834 0.001941 0.001359 13 14 15 16 1 C 0.000711 -0.058679 0.001192 -0.009036 2 H -0.000003 0.000396 -0.000010 0.000669 3 C 0.000032 0.056555 -0.006684 -0.023340 4 H 0.000001 -0.015442 -0.001209 0.001416 5 H 0.000000 -0.008105 -0.000390 -0.001336 6 C -0.001832 -0.017187 0.000117 0.000574 7 H -0.000340 0.000103 0.000000 -0.000004 8 H -0.000162 0.000448 -0.000001 0.000021 9 C -0.046149 0.437000 -0.046175 -0.050378 10 H -0.001324 -0.038841 -0.001307 0.001834 11 C 0.390416 -0.092683 0.002333 0.001941 12 H -0.021090 0.001610 0.000007 0.001359 13 H 0.454623 0.002333 -0.000044 0.000009 14 C 0.002333 5.381809 0.393130 0.403788 15 H -0.000044 0.393130 0.456666 -0.020451 16 H 0.000009 0.403788 -0.020451 0.461205 Mulliken charges: 1 1 C -0.257884 2 H 0.215338 3 C -0.441350 4 H 0.234155 5 H 0.224603 6 C -0.421050 7 H 0.222592 8 H 0.223647 9 C -0.253891 10 H 0.215275 11 C -0.419037 12 H 0.226460 13 H 0.222818 14 C -0.446232 15 H 0.222826 16 H 0.231730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042546 3 C 0.017408 6 C 0.025189 9 C -0.038616 11 C 0.030241 14 C 0.008324 APT charges: 1 1 C -0.497817 2 H 0.463365 3 C -0.831968 4 H 0.343935 5 H 0.512457 6 C -0.838516 7 H 0.510235 8 H 0.347388 9 C -0.525669 10 H 0.481682 11 C -0.829010 12 H 0.329266 13 H 0.536550 14 C -0.830483 15 H 0.511506 16 H 0.317078 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034452 3 C 0.024424 6 C 0.019107 9 C -0.043987 11 C 0.036806 14 C -0.001899 Electronic spatial extent (au): = 577.1864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0244 Y= 0.0847 Z= 0.0385 Tot= 0.0962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6043 YY= -39.7518 ZZ= -36.8106 XY= -5.5811 XZ= -2.3352 YZ= -2.0307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2154 YY= -0.3629 ZZ= 2.5783 XY= -5.5811 XZ= -2.3352 YZ= -2.0307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7967 YYY= 0.9061 ZZZ= 0.3240 XYY= -0.0875 XXY= -0.2897 XXZ= 0.0999 XZZ= 0.4902 YZZ= 0.2801 YYZ= 0.8414 XYZ= 0.5107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.2161 YYYY= -338.5753 ZZZZ= -90.9939 XXXY= -25.1408 XXXZ= -13.4938 YYYX= -22.6010 YYYZ= -11.7291 ZZZX= -4.7827 ZZZY= -4.2199 XXYY= -121.2278 XXZZ= -75.6144 YYZZ= -71.4469 XXYZ= -2.1909 YYXZ= -3.5748 ZZXY= -2.7207 N-N= 2.300636020262D+02 E-N=-9.982793909664D+02 KE= 2.311388645357D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.220 -6.032 73.166 0.159 -0.305 47.589 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 0.009350725 0.001298810 0.064903745 2 1 0.000159503 -0.000310471 -0.001056736 3 6 0.018595040 0.010186782 -0.038438218 4 1 -0.001183846 -0.005033643 0.020249822 5 1 -0.000170574 -0.000322791 0.008949779 6 6 -0.019832850 -0.011004313 -0.033564889 7 1 -0.000704756 -0.000672169 0.008503280 8 1 0.000378223 -0.004134731 0.011795446 9 6 0.009039246 -0.002809057 -0.053742625 10 1 0.000312329 0.000183188 0.000975177 11 6 -0.025601794 0.009299945 0.033723564 12 1 0.001347818 0.003943924 -0.016108102 13 1 -0.000133273 -0.000008064 -0.005393278 14 6 0.009288243 -0.005198881 0.036756040 15 1 0.000269425 -0.000280783 -0.010023226 16 1 -0.001113457 0.004862254 -0.027529780 ------------------------------------------------------------------- Cartesian Forces: Max 0.064903745 RMS 0.018331099 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025424094 RMS 0.006504216 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05107 0.00794 0.00920 0.01126 0.01346 Eigenvalues --- 0.01404 0.01977 0.02176 0.02652 0.02695 Eigenvalues --- 0.02829 0.03463 0.03655 0.04416 0.04938 Eigenvalues --- 0.06096 0.06240 0.06953 0.07135 0.07441 Eigenvalues --- 0.07644 0.08252 0.08945 0.12236 0.14144 Eigenvalues --- 0.14850 0.15044 0.17157 0.32319 0.32769 Eigenvalues --- 0.36558 0.37695 0.38831 0.39002 0.39776 Eigenvalues --- 0.39823 0.40329 0.40363 0.40501 0.43501 Eigenvalues --- 0.48706 0.53683 Eigenvectors required to have negative eigenvalues: R12 R6 D43 D15 A31 1 0.53132 -0.41215 0.16875 0.16686 0.16512 A9 D40 D39 D9 A12 1 0.16136 -0.14809 0.14255 0.13960 -0.13938 RFO step: Lambda0=1.578027716D-03 Lambda=-3.59034353D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.03950368 RMS(Int)= 0.00229418 Iteration 2 RMS(Cart)= 0.00164058 RMS(Int)= 0.00172656 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00172656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00172656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00042 0.00000 -0.00028 -0.00028 2.03240 R2 2.62398 -0.00949 0.00000 -0.02196 -0.02178 2.60219 R3 2.62398 -0.02542 0.00000 -0.01741 -0.01768 2.60630 R4 2.02953 -0.00452 0.00000 -0.00890 -0.00882 2.02071 R5 2.02621 -0.00056 0.00000 0.00088 0.00088 2.02709 R6 4.10221 0.00302 0.00000 0.02265 0.02378 4.12599 R7 4.19823 0.01366 0.00000 0.15692 0.15603 4.35425 R8 4.39926 0.00327 0.00000 0.05031 0.05049 4.44975 R9 4.38194 0.00686 0.00000 0.10743 0.10707 4.48901 R10 2.02621 -0.00033 0.00000 0.00014 0.00014 2.02636 R11 2.02953 -0.00296 0.00000 -0.00482 -0.00482 2.02472 R12 4.31611 0.01575 0.00000 -0.09606 -0.09615 4.21996 R13 2.03267 0.00018 0.00000 -0.00056 -0.00056 2.03211 R14 2.62398 -0.02138 0.00000 -0.01497 -0.01518 2.60880 R15 2.62398 -0.01033 0.00000 -0.02314 -0.02289 2.60108 R16 2.02953 -0.00386 0.00000 -0.00499 -0.00499 2.02454 R17 2.02621 -0.00012 0.00000 0.00009 0.00009 2.02631 R18 2.02621 -0.00229 0.00000 -0.00151 -0.00168 2.02453 R19 2.02953 -0.00562 0.00000 -0.00948 -0.00907 2.02046 A1 2.05682 0.00167 0.00000 0.00822 0.00800 2.06482 A2 2.05682 0.00152 0.00000 0.01011 0.00983 2.06665 A3 2.16954 -0.00319 0.00000 -0.01833 -0.02173 2.14780 A4 2.11396 0.00433 0.00000 0.01850 0.01614 2.13011 A5 2.11917 -0.00297 0.00000 -0.01054 -0.01258 2.10659 A6 1.60371 0.00799 0.00000 0.05605 0.05618 1.65988 A7 1.43737 0.00736 0.00000 0.04902 0.04989 1.48726 A8 2.05005 -0.00137 0.00000 -0.00796 -0.00959 2.04045 A9 1.95893 -0.00150 0.00000 0.00325 0.00235 1.96128 A10 1.63213 0.00118 0.00000 0.02845 0.02844 1.66057 A11 1.32907 0.00227 0.00000 0.03868 0.03948 1.36855 A12 1.48558 0.00052 0.00000 -0.01455 -0.01401 1.47157 A13 2.11917 -0.00133 0.00000 -0.00047 -0.00688 2.11230 A14 2.11396 0.00164 0.00000 -0.00082 -0.00612 2.10784 A15 1.57926 0.00298 0.00000 0.05691 0.05782 1.63707 A16 2.05005 -0.00030 0.00000 0.00130 -0.00406 2.04599 A17 1.56525 0.00958 0.00000 0.08254 0.08175 1.64700 A18 1.56756 -0.00064 0.00000 0.03224 0.03233 1.59989 A19 2.05682 0.00213 0.00000 0.00990 0.00955 2.06637 A20 2.05682 0.00277 0.00000 0.01143 0.01113 2.06795 A21 2.16954 -0.00490 0.00000 -0.02133 -0.02456 2.14498 A22 1.56778 0.00602 0.00000 0.06794 0.06901 1.63678 A23 1.47057 0.00379 0.00000 0.07685 0.07707 1.54763 A24 1.67385 0.00345 0.00000 0.02707 0.02617 1.70002 A25 2.11396 0.00249 0.00000 0.00068 -0.00758 2.10639 A26 2.11917 -0.00197 0.00000 -0.00131 -0.00542 2.11375 A27 2.05005 -0.00052 0.00000 0.00063 -0.00427 2.04578 A28 1.71248 0.00165 0.00000 0.00919 0.00986 1.72234 A29 1.62333 0.00222 0.00000 0.02609 0.02625 1.64957 A30 1.54694 0.00175 0.00000 0.00492 0.00584 1.55278 A31 1.83835 0.00482 0.00000 0.06442 0.06431 1.90266 A32 2.11917 -0.00309 0.00000 -0.01151 -0.01264 2.10654 A33 2.11396 0.00275 0.00000 0.01184 0.00891 2.12288 A34 2.05005 0.00033 0.00000 -0.00033 -0.00275 2.04730 D1 -3.14159 -0.00364 0.00000 -0.05103 -0.05178 3.08981 D2 0.00000 0.00854 0.00000 0.07019 0.06968 0.06968 D3 -1.66291 0.00249 0.00000 0.00314 0.00341 -1.65949 D4 -1.19715 -0.00061 0.00000 -0.01630 -0.01586 -1.21301 D5 0.00000 -0.01184 0.00000 -0.14793 -0.14828 -0.14828 D6 3.14159 0.00034 0.00000 -0.02671 -0.02681 3.11478 D7 1.47868 -0.00571 0.00000 -0.09376 -0.09308 1.38560 D8 1.94444 -0.00881 0.00000 -0.11320 -0.11236 1.83209 D9 0.00000 -0.00740 0.00000 -0.11549 -0.11517 -0.11517 D10 3.14159 0.00670 0.00000 0.08801 0.08768 -3.05392 D11 1.56947 0.00563 0.00000 0.01600 0.01548 1.58495 D12 -3.14159 0.00080 0.00000 -0.01859 -0.01858 3.12302 D13 0.00000 0.01490 0.00000 0.18491 0.18427 0.18427 D14 -1.57212 0.01383 0.00000 0.11289 0.11208 -1.46005 D15 1.92253 0.00795 0.00000 0.06736 0.06814 1.99066 D16 -1.21906 -0.00376 0.00000 -0.04922 -0.04897 -1.26803 D17 0.27268 -0.00231 0.00000 -0.00470 -0.00461 0.26807 D18 -0.87718 -0.00418 0.00000 -0.02689 -0.02628 -0.90346 D19 -3.01226 -0.00173 0.00000 -0.02181 -0.02067 -3.03293 D20 -3.00021 -0.00203 0.00000 -0.02366 -0.02403 -3.02424 D21 1.14790 0.00042 0.00000 -0.01858 -0.01842 1.12948 D22 1.05247 0.00253 0.00000 -0.00056 -0.00194 1.05053 D23 -1.06490 0.00099 0.00000 0.01185 0.00937 -1.05553 D24 -3.10865 0.00148 0.00000 0.00787 0.00626 -3.10239 D25 -3.11157 0.00126 0.00000 -0.00057 0.00023 -3.11134 D26 1.05425 -0.00028 0.00000 0.01184 0.01153 1.06578 D27 -0.98950 0.00020 0.00000 0.00785 0.00842 -0.98107 D28 -1.06149 0.00090 0.00000 -0.00007 0.00036 -1.06113 D29 3.10433 -0.00064 0.00000 0.01234 0.01166 3.11599 D30 1.06058 -0.00016 0.00000 0.00836 0.00855 1.06914 D31 1.68978 0.00068 0.00000 -0.03141 -0.03175 1.65803 D32 -3.14159 0.00860 0.00000 0.09983 0.09946 -3.04213 D33 0.00000 -0.00693 0.00000 -0.10486 -0.10466 -0.10466 D34 -1.45181 0.00823 0.00000 0.06514 0.06434 -1.38747 D35 0.00000 0.01615 0.00000 0.19638 0.19556 0.19556 D36 3.14159 0.00062 0.00000 -0.00831 -0.00857 3.13303 D37 -1.72065 0.00283 0.00000 0.02139 0.02142 -1.69922 D38 -1.27186 0.00134 0.00000 0.01222 0.01232 -1.25954 D39 0.00000 0.00582 0.00000 0.05573 0.05585 0.05585 D40 3.14159 -0.00588 0.00000 -0.06872 -0.06950 3.07209 D41 1.42095 -0.00472 0.00000 -0.07516 -0.07476 1.34619 D42 1.86974 -0.00621 0.00000 -0.08433 -0.08386 1.78588 D43 -3.14159 -0.00173 0.00000 -0.04082 -0.04033 3.10127 D44 0.00000 -0.01343 0.00000 -0.16527 -0.16568 -0.16568 Item Value Threshold Converged? Maximum Force 0.025424 0.000450 NO RMS Force 0.006504 0.000300 NO Maximum Displacement 0.169856 0.001800 NO RMS Displacement 0.039802 0.001200 NO Predicted change in Energy=-2.188357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918139 -3.420910 2.193081 2 1 0 -0.840206 -4.490825 2.116235 3 6 0 -2.169567 -2.850664 2.122845 4 1 0 -2.320948 -1.798489 2.238805 5 1 0 -3.047743 -3.463331 2.058720 6 6 0 0.244210 -2.680413 2.245871 7 1 0 1.201370 -3.158536 2.317093 8 1 0 0.212574 -1.621001 2.402766 9 6 0 -0.863990 -1.763767 -0.041226 10 1 0 -0.869443 -0.688496 -0.029513 11 6 0 0.351152 -2.414932 0.031180 12 1 0 0.407473 -3.480112 -0.068768 13 1 0 1.274254 -1.870148 0.001730 14 6 0 -2.070033 -2.426661 -0.016653 15 1 0 -2.993196 -1.883454 -0.037988 16 1 0 -2.126008 -3.491863 -0.089884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075498 0.000000 3 C 1.377021 2.111249 0.000000 4 H 2.145277 3.075108 1.069315 0.000000 5 H 2.134260 2.435625 1.072691 1.825476 0.000000 6 C 1.379194 2.114321 2.422899 2.712540 3.388944 7 H 2.139285 2.446093 3.390537 3.776584 4.267859 8 H 2.135920 3.070234 2.695371 2.545018 3.760614 9 C 2.782298 3.477362 2.751196 2.706006 3.473769 10 H 3.522554 4.366096 3.316314 2.912768 4.099442 11 C 2.701278 3.174290 3.304383 3.520472 4.094209 12 H 2.622349 2.711546 3.441005 3.949308 4.057710 13 H 3.466045 3.976181 4.161784 4.234986 5.044710 14 C 2.682968 3.212858 2.183378 2.354707 2.517494 15 H 3.412814 4.009292 2.506603 2.375483 2.625866 16 H 2.583779 2.741928 2.304171 2.885881 2.338142 6 7 8 9 10 6 C 0.000000 7 H 1.072302 0.000000 8 H 1.071435 1.830047 0.000000 9 C 2.701695 3.431146 2.674410 0.000000 10 H 3.222628 3.986970 2.820693 1.075349 0.000000 11 C 2.233108 2.549749 2.504785 1.380517 2.115210 12 H 2.454329 2.534960 3.098833 2.136169 3.070045 13 H 2.598786 2.650691 2.637084 2.141319 2.448002 14 C 3.246402 4.084617 3.422422 1.376434 2.112534 15 H 4.041281 4.976608 4.037713 2.132570 2.436867 16 H 3.425221 4.120206 3.896460 2.140415 3.072697 11 12 13 14 15 11 C 0.000000 12 H 1.071341 0.000000 13 H 1.072275 1.829826 0.000000 14 C 2.421685 2.692678 3.390324 0.000000 15 H 3.387021 3.756969 4.267655 1.071335 0.000000 16 H 2.703841 2.533597 3.768306 1.069183 1.828029 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 1.311501 0.279243 -0.323872 2 1 0 1.646867 0.389855 -1.339742 3 6 0 1.309581 -0.981706 0.229472 4 1 0 1.032774 -1.153990 1.247869 5 1 0 1.694086 -1.820437 -0.317660 6 6 0 0.801752 1.385528 0.323018 7 1 0 0.835340 2.356002 -0.131826 8 1 0 0.531243 1.338660 1.358682 9 6 0 -1.343163 -0.257155 0.313481 10 1 0 -1.755157 -0.312348 1.305242 11 6 0 -1.299155 0.972951 -0.311602 12 1 0 -0.981298 1.057059 -1.331241 13 1 0 -1.750474 1.837414 0.134254 14 6 0 -0.785146 -1.392137 -0.229662 15 1 0 -0.807709 -2.321382 0.303022 16 1 0 -0.417890 -1.411170 -1.233611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5289706 3.8638974 2.4157624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0862550545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973694 -0.000365 0.003759 0.227828 Ang= -26.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724589. 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) = -231.598413900 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.000549943 0.000382594 0.040143361 2 1 0.000125527 -0.000086938 -0.000599671 3 6 0.006999015 0.002641234 -0.028837075 4 1 -0.000195780 -0.001264994 0.016094201 5 1 -0.000852632 0.000596187 0.006078213 6 6 -0.003735980 -0.004381422 -0.028105313 7 1 0.000021229 0.000380353 0.005152505 8 1 0.000868993 -0.001776278 0.008072765 9 6 0.003004262 -0.000658061 -0.034335699 10 1 0.000042400 0.000089752 0.001272120 11 6 -0.009134918 0.003716949 0.027937904 12 1 0.001795166 0.001910411 -0.010012352 13 1 0.000483548 -0.000543209 -0.003619411 14 6 0.002023927 -0.001692964 0.026889817 15 1 -0.001451957 -0.000805468 -0.007466350 16 1 -0.000542743 0.001491854 -0.018665016 ------------------------------------------------------------------- Cartesian Forces: Max 0.040143361 RMS 0.012115229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009924264 RMS 0.003222507 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05128 0.00784 0.01040 0.01163 0.01348 Eigenvalues --- 0.01398 0.01966 0.02163 0.02639 0.02680 Eigenvalues --- 0.02812 0.03453 0.03642 0.04394 0.04937 Eigenvalues --- 0.06089 0.06230 0.06935 0.07117 0.07421 Eigenvalues --- 0.07608 0.08139 0.08925 0.12198 0.14136 Eigenvalues --- 0.14766 0.14958 0.17070 0.32300 0.32742 Eigenvalues --- 0.36538 0.37678 0.38828 0.39002 0.39776 Eigenvalues --- 0.39823 0.40329 0.40362 0.40503 0.43470 Eigenvalues --- 0.48701 0.53810 Eigenvectors required to have negative eigenvalues: R12 R6 D43 D15 A31 1 0.53372 -0.41341 0.16704 0.16610 0.16504 A9 D40 D39 A12 D9 1 0.15745 -0.14798 0.13945 -0.13834 0.13736 RFO step: Lambda0=6.287153035D-05 Lambda=-2.09051113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.02969990 RMS(Int)= 0.00210861 Iteration 2 RMS(Cart)= 0.00147290 RMS(Int)= 0.00153010 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00153010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 0.00014 0.00000 -0.00070 -0.00070 2.03169 R2 2.60219 -0.00139 0.00000 0.00122 0.00135 2.60354 R3 2.60630 -0.00559 0.00000 0.00136 0.00123 2.60753 R4 2.02071 -0.00117 0.00000 -0.00198 -0.00207 2.01864 R5 2.02709 -0.00001 0.00000 0.00091 0.00091 2.02801 R6 4.12599 0.00008 0.00000 -0.07195 -0.07180 4.05418 R7 4.35425 0.00843 0.00000 0.11817 0.11726 4.47151 R8 4.44975 0.00207 0.00000 0.03280 0.03354 4.48329 R9 4.48901 0.00516 0.00000 0.11646 0.11624 4.60525 R10 2.02636 0.00019 0.00000 0.00122 0.00122 2.02758 R11 2.02472 -0.00060 0.00000 -0.00025 -0.00025 2.02447 R12 4.21996 0.00322 0.00000 -0.12279 -0.12291 4.09706 R13 2.03211 0.00010 0.00000 -0.00043 -0.00043 2.03169 R14 2.60880 -0.00458 0.00000 0.00002 -0.00013 2.60867 R15 2.60108 -0.00122 0.00000 0.00159 0.00171 2.60280 R16 2.02454 -0.00087 0.00000 0.00011 0.00011 2.02466 R17 2.02631 0.00024 0.00000 0.00119 0.00119 2.02750 R18 2.02453 -0.00039 0.00000 0.00059 0.00058 2.02511 R19 2.02046 -0.00142 0.00000 -0.00038 0.00054 2.02101 A1 2.06482 0.00041 0.00000 0.00509 0.00480 2.06962 A2 2.06665 0.00042 0.00000 0.00655 0.00619 2.07284 A3 2.14780 -0.00126 0.00000 -0.01925 -0.02237 2.12543 A4 2.13011 0.00114 0.00000 -0.00629 -0.01052 2.11959 A5 2.10659 -0.00101 0.00000 -0.00387 -0.00680 2.09979 A6 1.65988 0.00416 0.00000 0.05072 0.05102 1.71090 A7 1.48726 0.00397 0.00000 0.04036 0.04159 1.52885 A8 2.04045 -0.00095 0.00000 -0.00592 -0.00957 2.03089 A9 1.96128 0.00020 0.00000 0.04683 0.04595 2.00723 A10 1.66057 0.00138 0.00000 0.03239 0.03180 1.69237 A11 1.36855 0.00200 0.00000 0.04512 0.04565 1.41420 A12 1.47157 -0.00078 0.00000 -0.05672 -0.05644 1.41513 A13 2.11230 -0.00047 0.00000 -0.00518 -0.00897 2.10333 A14 2.10784 -0.00022 0.00000 -0.01166 -0.01553 2.09231 A15 1.63707 0.00243 0.00000 0.05134 0.05203 1.68911 A16 2.04599 -0.00085 0.00000 -0.01050 -0.01383 2.03216 A17 1.64700 0.00472 0.00000 0.05572 0.05515 1.70216 A18 1.59989 0.00065 0.00000 0.03079 0.03119 1.63108 A19 2.06637 0.00068 0.00000 0.00563 0.00528 2.07165 A20 2.06795 0.00074 0.00000 0.00427 0.00400 2.07195 A21 2.14498 -0.00182 0.00000 -0.01739 -0.02046 2.12452 A22 1.63678 0.00342 0.00000 0.05259 0.05333 1.69011 A23 1.54763 0.00321 0.00000 0.06190 0.06234 1.60997 A24 1.70002 0.00170 0.00000 0.02281 0.02233 1.72235 A25 2.10639 0.00000 0.00000 -0.01154 -0.01680 2.08958 A26 2.11375 -0.00067 0.00000 -0.00506 -0.00751 2.10624 A27 2.04578 -0.00099 0.00000 -0.01084 -0.01405 2.03173 A28 1.72234 0.00100 0.00000 0.01846 0.01879 1.74113 A29 1.64957 0.00166 0.00000 0.03499 0.03493 1.68451 A30 1.55278 0.00094 0.00000 0.00730 0.00827 1.56105 A31 1.90266 0.00411 0.00000 0.09564 0.09581 1.99847 A32 2.10654 -0.00115 0.00000 -0.00692 -0.00946 2.09708 A33 2.12288 0.00061 0.00000 -0.00832 -0.01361 2.10927 A34 2.04730 -0.00034 0.00000 -0.00291 -0.00800 2.03930 D1 3.08981 -0.00326 0.00000 -0.08095 -0.08084 3.00897 D2 0.06968 0.00496 0.00000 0.08069 0.08044 0.15012 D3 -1.65949 0.00095 0.00000 0.01205 0.01258 -1.64691 D4 -1.21301 -0.00025 0.00000 -0.00012 -0.00086 -1.21386 D5 -0.14828 -0.00848 0.00000 -0.17417 -0.17370 -0.32198 D6 3.11478 -0.00026 0.00000 -0.01253 -0.01242 3.10235 D7 1.38560 -0.00427 0.00000 -0.08118 -0.08028 1.30532 D8 1.83209 -0.00547 0.00000 -0.09334 -0.09372 1.73837 D9 -0.11517 -0.00495 0.00000 -0.09033 -0.08988 -0.20504 D10 -3.05392 0.00422 0.00000 0.07163 0.07105 -2.98287 D11 1.58495 0.00203 0.00000 0.00602 0.00585 1.59080 D12 3.12302 0.00027 0.00000 0.00306 0.00322 3.12624 D13 0.18427 0.00945 0.00000 0.16502 0.16415 0.34842 D14 -1.46005 0.00725 0.00000 0.09941 0.09895 -1.36110 D15 1.99066 0.00506 0.00000 0.09258 0.09240 2.08307 D16 -1.26803 -0.00287 0.00000 -0.06313 -0.06265 -1.33068 D17 0.26807 -0.00077 0.00000 0.01129 0.01114 0.27921 D18 -0.90346 -0.00141 0.00000 -0.01898 -0.01911 -0.92258 D19 -3.03293 -0.00079 0.00000 -0.02336 -0.02218 -3.05511 D20 -3.02424 -0.00127 0.00000 -0.02836 -0.02854 -3.05278 D21 1.12948 -0.00065 0.00000 -0.03275 -0.03160 1.09788 D22 1.05053 -0.00011 0.00000 -0.01013 -0.01117 1.03935 D23 -1.05553 -0.00035 0.00000 -0.00312 -0.00466 -1.06020 D24 -3.10239 0.00014 0.00000 -0.00142 -0.00241 -3.10480 D25 -3.11134 0.00032 0.00000 -0.00173 -0.00139 -3.11273 D26 1.06578 0.00008 0.00000 0.00529 0.00512 1.07090 D27 -0.98107 0.00057 0.00000 0.00698 0.00737 -0.97370 D28 -1.06113 -0.00013 0.00000 -0.00513 -0.00525 -1.06638 D29 3.11599 -0.00037 0.00000 0.00189 0.00126 3.11725 D30 1.06914 0.00012 0.00000 0.00358 0.00351 1.07265 D31 1.65803 -0.00073 0.00000 -0.02915 -0.02919 1.62884 D32 -3.04213 0.00504 0.00000 0.07338 0.07270 -2.96943 D33 -0.10466 -0.00476 0.00000 -0.08819 -0.08783 -0.19250 D34 -1.38747 0.00416 0.00000 0.06311 0.06276 -1.32470 D35 0.19556 0.00992 0.00000 0.16564 0.16466 0.36022 D36 3.13303 0.00013 0.00000 0.00407 0.00412 3.13715 D37 -1.69922 0.00156 0.00000 0.02995 0.03024 -1.66898 D38 -1.25954 0.00105 0.00000 0.02376 0.02334 -1.23620 D39 0.05585 0.00387 0.00000 0.08152 0.08119 0.13705 D40 3.07209 -0.00462 0.00000 -0.09355 -0.09351 2.97859 D41 1.34619 -0.00333 0.00000 -0.06232 -0.06166 1.28453 D42 1.78588 -0.00384 0.00000 -0.06851 -0.06856 1.71731 D43 3.10127 -0.00102 0.00000 -0.01075 -0.01071 3.09056 D44 -0.16568 -0.00951 0.00000 -0.18582 -0.18541 -0.35109 Item Value Threshold Converged? Maximum Force 0.009924 0.000450 NO RMS Force 0.003223 0.000300 NO Maximum Displacement 0.159147 0.001800 NO RMS Displacement 0.030040 0.001200 NO Predicted change in Energy=-1.314999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916035 -3.430395 2.232703 2 1 0 -0.848539 -4.501861 2.175266 3 6 0 -2.153778 -2.839921 2.100443 4 1 0 -2.293133 -1.794221 2.268329 5 1 0 -3.041905 -3.442075 2.081839 6 6 0 0.248081 -2.689809 2.214451 7 1 0 1.200609 -3.169171 2.333276 8 1 0 0.214886 -1.638240 2.416415 9 6 0 -0.872307 -1.757034 -0.064437 10 1 0 -0.886039 -0.682262 -0.040629 11 6 0 0.338172 -2.407550 0.066724 12 1 0 0.396481 -3.462359 -0.111818 13 1 0 1.260968 -1.862811 0.013508 14 6 0 -2.069414 -2.435595 -0.004804 15 1 0 -2.995524 -1.899528 -0.062872 16 1 0 -2.110763 -3.490770 -0.174101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075125 0.000000 3 C 1.377737 2.114543 0.000000 4 H 2.138862 3.070313 1.068220 0.000000 5 H 2.131248 2.437772 1.073175 1.819577 0.000000 6 C 1.379843 2.118405 2.409244 2.694949 3.377499 7 H 2.135073 2.449497 3.378540 3.755122 4.258712 8 H 2.127099 3.064204 2.674779 2.517224 3.737974 9 C 2.842341 3.542726 2.738890 2.731653 3.486118 10 H 3.566675 4.415985 3.293454 2.923637 4.095020 11 C 2.703833 3.200058 3.245423 3.485255 4.068888 12 H 2.687099 2.803817 3.432980 3.960027 4.078608 13 H 3.481592 4.010960 4.119530 4.209579 5.028596 14 C 2.706723 3.242329 2.145381 2.372455 2.512532 15 H 3.455067 4.048573 2.504557 2.436994 2.642231 16 H 2.687699 2.852199 2.366222 2.979430 2.441037 6 7 8 9 10 6 C 0.000000 7 H 1.072948 0.000000 8 H 1.071302 1.822721 0.000000 9 C 2.705304 3.469891 2.711223 0.000000 10 H 3.225192 4.021721 2.857096 1.075123 0.000000 11 C 2.168068 2.541874 2.475497 1.380447 2.118215 12 H 2.455685 2.590573 3.122876 2.126077 3.062494 13 H 2.560081 2.662995 2.630338 2.137317 2.450768 14 C 3.218774 4.086295 3.422880 1.377340 2.115617 15 H 4.041252 4.996104 4.064710 2.127993 2.435601 16 H 3.451212 4.166000 3.943512 2.133457 3.066835 11 12 13 14 15 11 C 0.000000 12 H 1.071401 0.000000 13 H 1.072905 1.822526 0.000000 14 C 2.408812 2.673264 3.379329 0.000000 15 H 3.374672 3.735042 4.257335 1.071643 0.000000 16 H 2.688614 2.508179 3.748869 1.069470 1.824068 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 1.376565 0.114577 -0.310787 2 1 0 1.747539 0.171469 -1.318277 3 6 0 1.144420 -1.128120 0.236911 4 1 0 0.891602 -1.244135 1.268277 5 1 0 1.459076 -2.014840 -0.279252 6 6 0 0.944861 1.271903 0.304189 7 1 0 1.149041 2.230065 -0.133363 8 1 0 0.709963 1.265217 1.349400 9 6 0 -1.390622 -0.093451 0.304273 10 1 0 -1.798977 -0.100673 1.298800 11 6 0 -1.132617 1.121821 -0.297542 12 1 0 -0.877640 1.156076 -1.337597 13 1 0 -1.493112 2.034746 0.135744 14 6 0 -0.942807 -1.278707 -0.235815 15 1 0 -1.117116 -2.203613 0.276615 16 1 0 -0.669181 -1.342449 -1.267722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5749982 3.8687886 2.4234825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3884599673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997966 0.000521 0.003007 0.063675 Ang= 7.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611198813 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.001871110 0.001727291 0.022443209 2 1 0.000171746 -0.000106954 -0.000491998 3 6 0.003073442 -0.000599917 -0.019689160 4 1 -0.000341097 0.000263579 0.010992128 5 1 -0.000956115 0.000744218 0.003939325 6 6 -0.000016382 -0.002514950 -0.019165791 7 1 0.000470397 0.000552616 0.002512762 8 1 0.001386267 -0.000618718 0.004739595 9 6 0.000400197 -0.000584234 -0.019666761 10 1 0.000004778 0.000139158 0.001366542 11 6 -0.003316562 0.001429159 0.018824185 12 1 0.002093198 0.000835025 -0.005203126 13 1 0.000634198 -0.000417568 -0.002049008 14 6 0.001022850 -0.000688707 0.016956270 15 1 -0.001862926 -0.000949664 -0.005005945 16 1 -0.000892880 0.000789666 -0.010502227 ------------------------------------------------------------------- Cartesian Forces: Max 0.022443209 RMS 0.007465013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005731290 RMS 0.001781674 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05109 0.00773 0.01086 0.01309 0.01358 Eigenvalues --- 0.01412 0.01956 0.02159 0.02636 0.02665 Eigenvalues --- 0.02790 0.03428 0.03617 0.04346 0.04904 Eigenvalues --- 0.06077 0.06211 0.06889 0.07053 0.07360 Eigenvalues --- 0.07519 0.08107 0.08871 0.12047 0.14048 Eigenvalues --- 0.14514 0.14713 0.16842 0.32192 0.32652 Eigenvalues --- 0.36446 0.37604 0.38818 0.39001 0.39776 Eigenvalues --- 0.39822 0.40328 0.40360 0.40507 0.43407 Eigenvalues --- 0.48684 0.53944 Eigenvectors required to have negative eigenvalues: R12 R6 D43 A31 D15 1 -0.54197 0.41308 -0.16388 -0.16302 -0.15981 A9 D40 D9 A12 D39 1 -0.15276 0.14346 -0.13695 0.13472 -0.13264 RFO step: Lambda0=9.300320579D-06 Lambda=-1.06978185D-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)= 0.02527701 RMS(Int)= 0.00178016 Iteration 2 RMS(Cart)= 0.00123615 RMS(Int)= 0.00130335 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00130335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 0.00014 0.00000 0.00008 0.00008 2.03177 R2 2.60354 0.00058 0.00000 0.00765 0.00763 2.61118 R3 2.60753 0.00018 0.00000 0.00652 0.00646 2.61398 R4 2.01864 0.00038 0.00000 0.00321 0.00318 2.02183 R5 2.02801 0.00031 0.00000 0.00158 0.00158 2.02958 R6 4.05418 -0.00123 0.00000 -0.11056 -0.11078 3.94341 R7 4.47151 0.00419 0.00000 0.07230 0.07163 4.54314 R8 4.48329 0.00137 0.00000 0.03184 0.03254 4.51583 R9 4.60525 0.00338 0.00000 0.11630 0.11624 4.72149 R10 2.02758 0.00045 0.00000 0.00244 0.00244 2.03002 R11 2.02447 0.00024 0.00000 0.00221 0.00221 2.02668 R12 4.09706 -0.00183 0.00000 -0.13846 -0.13856 3.95849 R13 2.03169 0.00017 0.00000 0.00027 0.00027 2.03196 R14 2.60867 0.00067 0.00000 0.00592 0.00594 2.61460 R15 2.60280 0.00108 0.00000 0.00922 0.00928 2.61208 R16 2.02466 0.00016 0.00000 0.00221 0.00221 2.02686 R17 2.02750 0.00044 0.00000 0.00261 0.00261 2.03011 R18 2.02511 0.00054 0.00000 0.00283 0.00276 2.02788 R19 2.02101 -0.00013 0.00000 0.00374 0.00453 2.02554 A1 2.06962 -0.00010 0.00000 0.00095 0.00056 2.07018 A2 2.07284 -0.00029 0.00000 -0.00067 -0.00102 2.07182 A3 2.12543 -0.00009 0.00000 -0.01419 -0.01672 2.10872 A4 2.11959 -0.00013 0.00000 -0.02093 -0.02543 2.09416 A5 2.09979 -0.00014 0.00000 -0.00394 -0.00713 2.09266 A6 1.71090 0.00191 0.00000 0.04125 0.04145 1.75235 A7 1.52885 0.00210 0.00000 0.03433 0.03536 1.56420 A8 2.03089 -0.00092 0.00000 -0.01517 -0.01987 2.01102 A9 2.00723 0.00075 0.00000 0.06668 0.06643 2.07365 A10 1.69237 0.00110 0.00000 0.03342 0.03309 1.72546 A11 1.41420 0.00133 0.00000 0.04413 0.04466 1.45887 A12 1.41513 -0.00113 0.00000 -0.07393 -0.07372 1.34141 A13 2.10333 0.00010 0.00000 -0.00612 -0.00816 2.09517 A14 2.09231 -0.00063 0.00000 -0.01099 -0.01347 2.07884 A15 1.68911 0.00154 0.00000 0.04501 0.04529 1.73440 A16 2.03216 -0.00098 0.00000 -0.02029 -0.02202 2.01014 A17 1.70216 0.00190 0.00000 0.03369 0.03344 1.73560 A18 1.63108 0.00078 0.00000 0.02644 0.02661 1.65769 A19 2.07165 -0.00004 0.00000 -0.00103 -0.00144 2.07021 A20 2.07195 0.00006 0.00000 -0.00055 -0.00093 2.07102 A21 2.12452 -0.00048 0.00000 -0.01206 -0.01443 2.11009 A22 1.69011 0.00172 0.00000 0.04308 0.04336 1.73347 A23 1.60997 0.00194 0.00000 0.04300 0.04309 1.65306 A24 1.72235 0.00074 0.00000 0.01771 0.01756 1.73991 A25 2.08958 -0.00042 0.00000 -0.00718 -0.01016 2.07942 A26 2.10624 -0.00009 0.00000 -0.00913 -0.01050 2.09574 A27 2.03173 -0.00106 0.00000 -0.02054 -0.02221 2.00953 A28 1.74113 0.00048 0.00000 0.01776 0.01769 1.75882 A29 1.68451 0.00105 0.00000 0.03567 0.03542 1.71993 A30 1.56105 0.00049 0.00000 0.00783 0.00875 1.56980 A31 1.99847 0.00281 0.00000 0.09206 0.09208 2.09055 A32 2.09708 -0.00024 0.00000 -0.00725 -0.00956 2.08752 A33 2.10927 -0.00002 0.00000 -0.01689 -0.02152 2.08775 A34 2.03930 -0.00104 0.00000 -0.01831 -0.02337 2.01593 D1 3.00897 -0.00229 0.00000 -0.08565 -0.08497 2.92400 D2 0.15012 0.00284 0.00000 0.08498 0.08476 0.23488 D3 -1.64691 0.00037 0.00000 0.02018 0.02070 -1.62621 D4 -1.21386 -0.00001 0.00000 0.01187 0.01098 -1.20289 D5 -0.32198 -0.00528 0.00000 -0.17093 -0.17005 -0.49203 D6 3.10235 -0.00015 0.00000 -0.00031 -0.00032 3.10203 D7 1.30532 -0.00263 0.00000 -0.06511 -0.06438 1.24094 D8 1.73837 -0.00300 0.00000 -0.07341 -0.07410 1.66427 D9 -0.20504 -0.00272 0.00000 -0.06766 -0.06724 -0.27228 D10 -2.98287 0.00224 0.00000 0.05486 0.05448 -2.92839 D11 1.59080 0.00054 0.00000 -0.00075 -0.00061 1.59020 D12 3.12624 0.00026 0.00000 0.01761 0.01776 -3.13918 D13 0.34842 0.00522 0.00000 0.14013 0.13948 0.48790 D14 -1.36110 0.00352 0.00000 0.08452 0.08439 -1.27670 D15 2.08307 0.00287 0.00000 0.09234 0.09133 2.17440 D16 -1.33068 -0.00196 0.00000 -0.07011 -0.06878 -1.39947 D17 0.27921 -0.00040 0.00000 0.01053 0.01057 0.28979 D18 -0.92258 -0.00008 0.00000 -0.01367 -0.01407 -0.93665 D19 -3.05511 -0.00024 0.00000 -0.02023 -0.01937 -3.07447 D20 -3.05278 -0.00065 0.00000 -0.02728 -0.02697 -3.07975 D21 1.09788 -0.00080 0.00000 -0.03385 -0.03227 1.06561 D22 1.03935 -0.00090 0.00000 -0.02276 -0.02338 1.01597 D23 -1.06020 -0.00099 0.00000 -0.02741 -0.02830 -1.08849 D24 -3.10480 -0.00037 0.00000 -0.01689 -0.01732 -3.12212 D25 -3.11273 -0.00001 0.00000 -0.01118 -0.01102 -3.12375 D26 1.07090 -0.00010 0.00000 -0.01584 -0.01593 1.05497 D27 -0.97370 0.00052 0.00000 -0.00532 -0.00495 -0.97866 D28 -1.06638 -0.00061 0.00000 -0.02250 -0.02281 -1.08920 D29 3.11725 -0.00070 0.00000 -0.02716 -0.02773 3.08952 D30 1.07265 -0.00008 0.00000 -0.01664 -0.01675 1.05590 D31 1.62884 -0.00082 0.00000 -0.02648 -0.02652 1.60231 D32 -2.96943 0.00237 0.00000 0.04769 0.04731 -2.92212 D33 -0.19250 -0.00279 0.00000 -0.07284 -0.07246 -0.26496 D34 -1.32470 0.00203 0.00000 0.05780 0.05749 -1.26721 D35 0.36022 0.00522 0.00000 0.13198 0.13132 0.49154 D36 3.13715 0.00006 0.00000 0.01145 0.01155 -3.13448 D37 -1.66898 0.00087 0.00000 0.03451 0.03502 -1.63396 D38 -1.23620 0.00084 0.00000 0.02881 0.02816 -1.20804 D39 0.13705 0.00236 0.00000 0.08632 0.08575 0.22279 D40 2.97859 -0.00287 0.00000 -0.08223 -0.08166 2.89693 D41 1.28453 -0.00199 0.00000 -0.04984 -0.04908 1.23544 D42 1.71731 -0.00202 0.00000 -0.05554 -0.05595 1.66136 D43 3.09056 -0.00050 0.00000 0.00197 0.00164 3.09219 D44 -0.35109 -0.00573 0.00000 -0.16658 -0.16577 -0.51686 Item Value Threshold Converged? Maximum Force 0.005731 0.000450 NO RMS Force 0.001782 0.000300 NO Maximum Displacement 0.126241 0.001800 NO RMS Displacement 0.025431 0.001200 NO Predicted change in Energy=-6.634208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918413 -3.429745 2.256595 2 1 0 -0.860185 -4.502337 2.210331 3 6 0 -2.146517 -2.825005 2.068573 4 1 0 -2.274131 -1.789151 2.303978 5 1 0 -3.043671 -3.414747 2.097121 6 6 0 0.252020 -2.696781 2.177494 7 1 0 1.200204 -3.180093 2.323610 8 1 0 0.230615 -1.651971 2.418567 9 6 0 -0.879519 -1.759657 -0.076940 10 1 0 -0.902200 -0.685272 -0.039764 11 6 0 0.331536 -2.403548 0.104900 12 1 0 0.408329 -3.447498 -0.128934 13 1 0 1.250542 -1.851545 0.035513 14 6 0 -2.072442 -2.451586 0.016832 15 1 0 -3.001083 -1.923117 -0.082678 16 1 0 -2.103323 -3.491549 -0.240905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075167 0.000000 3 C 1.381775 2.118534 0.000000 4 H 2.128794 3.060947 1.069905 0.000000 5 H 2.131285 2.441983 1.074009 1.810399 0.000000 6 C 1.383260 2.120876 2.404430 2.687235 3.373946 7 H 2.134328 2.450789 3.375155 3.742473 4.256387 8 H 2.122965 3.059051 2.673810 2.511115 3.732513 9 C 2.869860 3.571314 2.709885 2.759453 3.485601 10 H 3.578500 4.431104 3.251441 2.931530 4.074581 11 C 2.691699 3.202804 3.189731 3.464524 4.047652 12 H 2.729709 2.862513 3.426919 3.983060 4.107639 13 H 3.482569 4.026376 4.076882 4.192034 5.013391 14 C 2.702798 3.238300 2.086761 2.389672 2.489692 15 H 3.475578 4.061245 2.484264 2.498506 2.641646 16 H 2.765020 2.928420 2.404129 3.066555 2.521214 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.072474 1.812257 0.000000 9 C 2.690921 3.479300 2.733414 0.000000 10 H 3.208524 4.028619 2.874225 1.075267 0.000000 11 C 2.094744 2.506049 2.434770 1.383588 2.120261 12 H 2.430559 2.591051 3.121740 2.123691 3.058648 13 H 2.509891 2.646311 2.599813 2.135006 2.449522 14 C 3.183034 4.069663 3.422249 1.382254 2.119560 15 H 4.036039 5.002102 4.095561 2.127859 2.437091 16 H 3.468133 4.193689 3.987994 2.126976 3.059141 11 12 13 14 15 11 C 0.000000 12 H 1.072570 0.000000 13 H 1.074288 1.812023 0.000000 14 C 2.406070 2.677184 3.376777 0.000000 15 H 3.372291 3.734966 4.253870 1.073105 0.000000 16 H 2.689212 2.514532 3.743585 1.071869 1.814108 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 1.402790 0.034556 -0.296700 2 1 0 1.789976 0.059978 -1.299409 3 6 0 1.040893 -1.185264 0.242159 4 1 0 0.844453 -1.269615 1.290487 5 1 0 1.343676 -2.095192 -0.241422 6 6 0 0.984176 1.218131 0.284094 7 1 0 1.271065 2.159519 -0.146576 8 1 0 0.784678 1.240346 1.337616 9 6 0 -1.405039 -0.019853 0.294262 10 1 0 -1.802807 -0.010300 1.293206 11 6 0 -1.032280 1.181494 -0.282046 12 1 0 -0.828927 1.215004 -1.334629 13 1 0 -1.358153 2.109727 0.149560 14 6 0 -0.988559 -1.223845 -0.241996 15 1 0 -1.251878 -2.141682 0.247691 16 1 0 -0.803968 -1.299095 -1.295166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972510 3.9340538 2.4468292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0508682332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 0.000537 0.002288 0.028605 Ang= 3.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617554067 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000616398 0.000584022 0.009556937 2 1 0.000150409 -0.000148806 -0.000431664 3 6 0.000270900 -0.000648157 -0.010166095 4 1 -0.000600476 0.000902330 0.004948806 5 1 -0.000653325 0.000181453 0.001899046 6 6 0.000590592 -0.000910255 -0.009184066 7 1 0.000279586 0.000080925 0.000819840 8 1 0.001208760 -0.000132051 0.002163052 9 6 0.000437470 -0.000143246 -0.008996687 10 1 0.000009719 0.000126623 0.001054032 11 6 -0.000860005 0.000567881 0.009082913 12 1 0.001341661 0.000257350 -0.002137241 13 1 0.000279331 -0.000021246 -0.000775949 14 6 0.000400834 -0.000482878 0.008015484 15 1 -0.001363570 -0.000442845 -0.002541033 16 1 -0.000875489 0.000228901 -0.003307375 ------------------------------------------------------------------- Cartesian Forces: Max 0.010166095 RMS 0.003464605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285322 RMS 0.000859961 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05064 0.00781 0.01078 0.01329 0.01367 Eigenvalues --- 0.01496 0.01950 0.02169 0.02645 0.02712 Eigenvalues --- 0.02761 0.03398 0.03587 0.04292 0.04836 Eigenvalues --- 0.06050 0.06188 0.06825 0.06942 0.07251 Eigenvalues --- 0.07412 0.08064 0.08777 0.11795 0.13843 Eigenvalues --- 0.14154 0.14362 0.16556 0.31963 0.32532 Eigenvalues --- 0.36273 0.37466 0.38806 0.38999 0.39774 Eigenvalues --- 0.39821 0.40327 0.40357 0.40508 0.43338 Eigenvalues --- 0.48659 0.54076 Eigenvectors required to have negative eigenvalues: R12 R6 A31 D43 D15 1 0.54723 -0.41463 0.16233 0.15984 0.15437 A9 D40 D9 R2 R14 1 0.15065 -0.13970 0.13488 0.13285 -0.13239 RFO step: Lambda0=5.580169747D-06 Lambda=-3.09040768D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02263209 RMS(Int)= 0.00098671 Iteration 2 RMS(Cart)= 0.00074671 RMS(Int)= 0.00071553 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00071553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 0.00018 0.00000 0.00075 0.00075 2.03252 R2 2.61118 0.00191 0.00000 0.01109 0.01104 2.62221 R3 2.61398 0.00136 0.00000 0.00734 0.00729 2.62128 R4 2.02183 0.00107 0.00000 0.00714 0.00732 2.02914 R5 2.02958 0.00050 0.00000 0.00279 0.00279 2.03237 R6 3.94341 -0.00111 0.00000 -0.10395 -0.10399 3.83942 R7 4.54314 0.00087 0.00000 0.00342 0.00329 4.54644 R8 4.51583 0.00065 0.00000 0.01693 0.01702 4.53285 R9 4.72149 0.00149 0.00000 0.08725 0.08728 4.80877 R10 2.03002 0.00032 0.00000 0.00249 0.00249 2.03251 R11 2.02668 0.00033 0.00000 0.00246 0.00246 2.02915 R12 3.95849 -0.00203 0.00000 -0.12794 -0.12803 3.83046 R13 2.03196 0.00016 0.00000 0.00063 0.00063 2.03259 R14 2.61460 0.00127 0.00000 0.00702 0.00707 2.62167 R15 2.61208 0.00184 0.00000 0.01141 0.01145 2.62353 R16 2.02686 0.00031 0.00000 0.00233 0.00233 2.02920 R17 2.03011 0.00028 0.00000 0.00244 0.00244 2.03255 R18 2.02788 0.00086 0.00000 0.00417 0.00403 2.03191 R19 2.02554 0.00032 0.00000 0.00423 0.00443 2.02997 A1 2.07018 -0.00020 0.00000 -0.00417 -0.00455 2.06564 A2 2.07182 -0.00031 0.00000 -0.00476 -0.00506 2.06676 A3 2.10872 0.00020 0.00000 -0.00775 -0.00930 2.09942 A4 2.09416 -0.00009 0.00000 -0.01769 -0.02030 2.07386 A5 2.09266 -0.00007 0.00000 -0.01124 -0.01308 2.07958 A6 1.75235 0.00050 0.00000 0.02528 0.02522 1.77757 A7 1.56420 0.00074 0.00000 0.01976 0.02004 1.58424 A8 2.01102 -0.00065 0.00000 -0.02105 -0.02403 1.98699 A9 2.07365 0.00053 0.00000 0.05984 0.05999 2.13364 A10 1.72546 0.00068 0.00000 0.02948 0.02971 1.75517 A11 1.45887 0.00053 0.00000 0.03319 0.03359 1.49246 A12 1.34141 -0.00064 0.00000 -0.06069 -0.06055 1.28086 A13 2.09517 0.00008 0.00000 -0.01186 -0.01287 2.08230 A14 2.07884 -0.00031 0.00000 -0.00565 -0.00710 2.07175 A15 1.73440 0.00069 0.00000 0.03635 0.03630 1.77070 A16 2.01014 -0.00058 0.00000 -0.01941 -0.02031 1.98983 A17 1.73560 0.00059 0.00000 0.01997 0.02014 1.75574 A18 1.65769 0.00041 0.00000 0.02202 0.02199 1.67968 A19 2.07021 -0.00013 0.00000 -0.00376 -0.00424 2.06597 A20 2.07102 -0.00013 0.00000 -0.00529 -0.00573 2.06528 A21 2.11009 -0.00005 0.00000 -0.00805 -0.00950 2.10060 A22 1.73347 0.00087 0.00000 0.03705 0.03697 1.77044 A23 1.65306 0.00070 0.00000 0.02947 0.02955 1.68261 A24 1.73991 0.00024 0.00000 0.01247 0.01261 1.75252 A25 2.07942 -0.00034 0.00000 -0.00628 -0.00796 2.07146 A26 2.09574 0.00003 0.00000 -0.01270 -0.01352 2.08222 A27 2.00953 -0.00054 0.00000 -0.01806 -0.01897 1.99055 A28 1.75882 0.00028 0.00000 0.01400 0.01384 1.77266 A29 1.71993 0.00049 0.00000 0.03094 0.03082 1.75075 A30 1.56980 0.00032 0.00000 0.00741 0.00790 1.57770 A31 2.09055 0.00109 0.00000 0.05277 0.05247 2.14302 A32 2.08752 0.00004 0.00000 -0.00907 -0.01011 2.07741 A33 2.08775 0.00012 0.00000 -0.00997 -0.01184 2.07591 A34 2.01593 -0.00095 0.00000 -0.02535 -0.02762 1.98831 D1 2.92400 -0.00088 0.00000 -0.05582 -0.05533 2.86867 D2 0.23488 0.00129 0.00000 0.07458 0.07430 0.30917 D3 -1.62621 0.00016 0.00000 0.02645 0.02671 -1.59950 D4 -1.20289 0.00024 0.00000 0.02378 0.02347 -1.17942 D5 -0.49203 -0.00221 0.00000 -0.12552 -0.12493 -0.61696 D6 3.10203 -0.00004 0.00000 0.00489 0.00469 3.10673 D7 1.24094 -0.00117 0.00000 -0.04324 -0.04290 1.19805 D8 1.66427 -0.00109 0.00000 -0.04592 -0.04613 1.61813 D9 -0.27228 -0.00104 0.00000 -0.04693 -0.04655 -0.31884 D10 -2.92839 0.00097 0.00000 0.04296 0.04273 -2.88565 D11 1.59020 0.00016 0.00000 -0.00320 -0.00310 1.58710 D12 -3.13918 0.00028 0.00000 0.02274 0.02301 -3.11617 D13 0.48790 0.00229 0.00000 0.11263 0.11230 0.60020 D14 -1.27670 0.00147 0.00000 0.06647 0.06647 -1.21023 D15 2.17440 0.00100 0.00000 0.06528 0.06473 2.23913 D16 -1.39947 -0.00093 0.00000 -0.05690 -0.05566 -1.45512 D17 0.28979 -0.00036 0.00000 0.00447 0.00455 0.29434 D18 -0.93665 0.00021 0.00000 -0.01541 -0.01546 -0.95211 D19 -3.07447 -0.00007 0.00000 -0.01992 -0.01962 -3.09409 D20 -3.07975 -0.00009 0.00000 -0.02057 -0.02004 -3.09979 D21 1.06561 -0.00036 0.00000 -0.02507 -0.02420 1.04141 D22 1.01597 -0.00070 0.00000 -0.03451 -0.03473 0.98125 D23 -1.08849 -0.00069 0.00000 -0.04223 -0.04268 -1.13118 D24 -3.12212 -0.00033 0.00000 -0.03269 -0.03278 3.12829 D25 -3.12375 -0.00022 0.00000 -0.02994 -0.02980 3.12963 D26 1.05497 -0.00021 0.00000 -0.03766 -0.03776 1.01721 D27 -0.97866 0.00015 0.00000 -0.02811 -0.02786 -1.00651 D28 -1.08920 -0.00062 0.00000 -0.04127 -0.04146 -1.13066 D29 3.08952 -0.00060 0.00000 -0.04899 -0.04941 3.04010 D30 1.05590 -0.00025 0.00000 -0.03944 -0.03951 1.01638 D31 1.60231 -0.00032 0.00000 -0.01912 -0.01918 1.58313 D32 -2.92212 0.00093 0.00000 0.03604 0.03573 -2.88639 D33 -0.26496 -0.00119 0.00000 -0.05405 -0.05372 -0.31868 D34 -1.26721 0.00098 0.00000 0.05313 0.05297 -1.21425 D35 0.49154 0.00223 0.00000 0.10829 0.10788 0.59942 D36 -3.13448 0.00012 0.00000 0.01820 0.01843 -3.11605 D37 -1.63396 0.00041 0.00000 0.03569 0.03603 -1.59793 D38 -1.20804 0.00063 0.00000 0.03152 0.03109 -1.17695 D39 0.22279 0.00119 0.00000 0.07880 0.07844 0.30124 D40 2.89693 -0.00096 0.00000 -0.03383 -0.03356 2.86337 D41 1.23544 -0.00090 0.00000 -0.03636 -0.03586 1.19958 D42 1.66136 -0.00067 0.00000 -0.04053 -0.04080 1.62056 D43 3.09219 -0.00011 0.00000 0.00675 0.00655 3.09875 D44 -0.51686 -0.00227 0.00000 -0.10588 -0.10545 -0.62231 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.066897 0.001800 NO RMS Displacement 0.022562 0.001200 NO Predicted change in Energy=-1.813801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923240 -3.422724 2.267891 2 1 0 -0.876372 -4.496317 2.222778 3 6 0 -2.145221 -2.806292 2.039308 4 1 0 -2.268210 -1.778673 2.325438 5 1 0 -3.046897 -3.388226 2.110003 6 6 0 0.256884 -2.704619 2.142462 7 1 0 1.196335 -3.203987 2.300216 8 1 0 0.261395 -1.667391 2.420197 9 6 0 -0.884762 -1.765836 -0.085569 10 1 0 -0.919857 -0.691950 -0.035987 11 6 0 0.329927 -2.396861 0.140301 12 1 0 0.433615 -3.429334 -0.135928 13 1 0 1.240274 -1.829134 0.063986 14 6 0 -2.074795 -2.470298 0.036788 15 1 0 -3.005538 -1.950652 -0.104011 16 1 0 -2.101779 -3.501309 -0.263576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075562 0.000000 3 C 1.387615 2.121278 0.000000 4 H 2.124891 3.055052 1.073777 0.000000 5 H 2.129798 2.439624 1.075484 1.800952 0.000000 6 C 1.387119 2.121532 2.406467 2.695729 3.373921 7 H 2.131077 2.443814 3.375237 3.746362 4.251487 8 H 2.123146 3.055537 2.689604 2.533824 3.741963 9 C 2.878461 3.575481 2.680748 2.779757 3.482458 10 H 3.572813 4.424604 3.206058 2.928370 4.049626 11 C 2.673848 3.193679 3.146462 3.450695 4.033048 12 H 2.760335 2.901381 3.430776 4.010345 4.142446 13 H 3.475273 4.031679 4.039593 4.174467 4.999679 14 C 2.685334 3.212402 2.031733 2.398681 2.466940 15 H 3.482655 4.053111 2.462942 2.544691 2.640111 16 H 2.793467 2.945101 2.405870 3.114188 2.557325 6 7 8 9 10 6 C 0.000000 7 H 1.075557 0.000000 8 H 1.073778 1.802674 0.000000 9 C 2.673723 3.477242 2.757215 0.000000 10 H 3.190799 4.030688 2.894768 1.075603 0.000000 11 C 2.026993 2.463199 2.394734 1.387328 2.121264 12 H 2.397396 2.562678 3.109321 2.123177 3.055348 13 H 2.460405 2.625429 2.556579 2.131233 2.443226 14 C 3.150476 4.044959 3.432649 1.388314 2.121721 15 H 4.032184 5.000689 4.138202 2.128893 2.437011 16 H 3.462229 4.187957 4.018766 2.127130 3.056343 11 12 13 14 15 11 C 0.000000 12 H 1.073804 0.000000 13 H 1.075579 1.803138 0.000000 14 C 2.408069 2.691041 3.376613 0.000000 15 H 3.374036 3.743700 4.250872 1.075239 0.000000 16 H 2.701132 2.539625 3.751371 1.074212 1.801882 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 1.411851 -0.019375 -0.282463 2 1 0 1.803210 -0.020210 -1.284297 3 6 0 0.963530 -1.219394 0.250863 4 1 0 0.811839 -1.289940 1.311529 5 1 0 1.269901 -2.143095 -0.206935 6 6 0 0.998321 1.186787 0.263673 7 1 0 1.336804 2.107760 -0.176852 8 1 0 0.834087 1.243759 1.323286 9 6 0 -1.410181 0.025950 0.282883 10 1 0 -1.797659 0.038678 1.286188 11 6 0 -0.958400 1.217982 -0.264505 12 1 0 -0.795542 1.269313 -1.324645 13 1 0 -1.264251 2.149573 0.177608 14 6 0 -1.004887 -1.189604 -0.251517 15 1 0 -1.336102 -2.100537 0.213925 16 1 0 -0.863693 -1.269372 -1.313417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022614 4.0191243 2.4724747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7777007053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.000407 0.002148 0.017982 Ang= 2.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619254993 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000766092 -0.000546883 0.000979667 2 1 0.000109930 -0.000110192 -0.000052918 3 6 -0.000948962 -0.000207747 -0.000773684 4 1 -0.000107495 0.000321365 -0.000107308 5 1 -0.000248327 -0.000223297 -0.000117776 6 6 0.001130865 0.000331947 -0.001064435 7 1 0.000147171 -0.000154819 -0.000112737 8 1 0.000490445 0.000130927 0.000477039 9 6 -0.000796461 0.000023092 -0.001402113 10 1 0.000029346 0.000092331 0.000165064 11 6 0.000870835 -0.000138772 0.001052079 12 1 0.000581155 -0.000124411 -0.000293689 13 1 0.000096327 0.000121191 -0.000049575 14 6 -0.000138316 0.000477653 0.000975510 15 1 -0.000486175 0.000111614 -0.000263526 16 1 0.000035752 -0.000104000 0.000588403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402113 RMS 0.000532207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769163 RMS 0.000323469 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05019 0.00772 0.01049 0.01318 0.01378 Eigenvalues --- 0.01577 0.01945 0.02159 0.02626 0.02733 Eigenvalues --- 0.02799 0.03371 0.03557 0.04244 0.04775 Eigenvalues --- 0.06021 0.06165 0.06748 0.06818 0.07139 Eigenvalues --- 0.07334 0.08019 0.08689 0.11547 0.13574 Eigenvalues --- 0.13842 0.13997 0.16300 0.31735 0.32408 Eigenvalues --- 0.36102 0.37316 0.38792 0.38997 0.39773 Eigenvalues --- 0.39820 0.40326 0.40353 0.40509 0.43276 Eigenvalues --- 0.48636 0.54150 Eigenvectors required to have negative eigenvalues: R12 R6 A31 D43 D15 1 0.55345 -0.41363 0.16037 0.15623 0.14975 A9 D40 D9 R2 R14 1 0.14904 -0.13698 0.13338 0.13321 -0.13297 RFO step: Lambda0=2.439872957D-06 Lambda=-1.14090435D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860869 RMS(Int)= 0.00005267 Iteration 2 RMS(Cart)= 0.00005213 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00012 0.00000 0.00049 0.00049 2.03301 R2 2.62221 0.00120 0.00000 0.00325 0.00324 2.62546 R3 2.62128 0.00177 0.00000 0.00364 0.00364 2.62492 R4 2.02914 0.00040 0.00000 0.00134 0.00133 2.03048 R5 2.03237 0.00032 0.00000 0.00103 0.00103 2.03340 R6 3.83942 -0.00008 0.00000 -0.01892 -0.01892 3.82049 R7 4.54644 -0.00049 0.00000 -0.02042 -0.02041 4.52603 R8 4.53285 -0.00009 0.00000 -0.01005 -0.01005 4.52280 R9 4.80877 0.00003 0.00000 0.00494 0.00494 4.81371 R10 2.03251 0.00018 0.00000 0.00073 0.00073 2.03323 R11 2.02915 0.00025 0.00000 0.00080 0.00080 2.02994 R12 3.83046 -0.00014 0.00000 -0.01324 -0.01325 3.81721 R13 2.03259 0.00010 0.00000 0.00043 0.00043 2.03302 R14 2.62167 0.00150 0.00000 0.00337 0.00338 2.62505 R15 2.62353 0.00066 0.00000 0.00200 0.00200 2.62553 R16 2.02920 0.00025 0.00000 0.00070 0.00070 2.02990 R17 2.03255 0.00015 0.00000 0.00073 0.00073 2.03328 R18 2.03191 0.00049 0.00000 0.00163 0.00163 2.03354 R19 2.02997 0.00020 0.00000 0.00009 0.00007 2.03004 A1 2.06564 -0.00005 0.00000 -0.00218 -0.00219 2.06344 A2 2.06676 -0.00020 0.00000 -0.00354 -0.00354 2.06322 A3 2.09942 0.00021 0.00000 0.00284 0.00281 2.10223 A4 2.07386 0.00008 0.00000 0.00084 0.00083 2.07470 A5 2.07958 0.00003 0.00000 -0.00187 -0.00187 2.07771 A6 1.77757 -0.00011 0.00000 0.00018 0.00017 1.77773 A7 1.58424 -0.00012 0.00000 -0.00293 -0.00295 1.58129 A8 1.98699 -0.00001 0.00000 -0.00141 -0.00142 1.98557 A9 2.13364 -0.00002 0.00000 0.00616 0.00617 2.13981 A10 1.75517 0.00007 0.00000 0.00076 0.00076 1.75593 A11 1.49246 -0.00003 0.00000 0.00062 0.00062 1.49309 A12 1.28086 0.00008 0.00000 -0.00520 -0.00520 1.27566 A13 2.08230 0.00017 0.00000 -0.00487 -0.00488 2.07742 A14 2.07175 -0.00008 0.00000 0.00240 0.00237 2.07412 A15 1.77070 -0.00003 0.00000 0.00516 0.00511 1.77581 A16 1.98983 -0.00016 0.00000 -0.00313 -0.00315 1.98668 A17 1.75574 -0.00008 0.00000 0.00058 0.00062 1.75636 A18 1.67968 0.00023 0.00000 0.00452 0.00451 1.68419 A19 2.06597 -0.00010 0.00000 -0.00297 -0.00297 2.06300 A20 2.06528 -0.00013 0.00000 -0.00230 -0.00232 2.06297 A21 2.10060 0.00020 0.00000 0.00220 0.00216 2.10276 A22 1.77044 0.00006 0.00000 0.00586 0.00581 1.77625 A23 1.68261 0.00002 0.00000 0.00003 0.00002 1.68263 A24 1.75252 0.00007 0.00000 0.00425 0.00429 1.75681 A25 2.07146 -0.00003 0.00000 0.00347 0.00346 2.07492 A26 2.08222 0.00011 0.00000 -0.00556 -0.00559 2.07663 A27 1.99055 -0.00017 0.00000 -0.00350 -0.00351 1.98704 A28 1.77266 0.00029 0.00000 0.00424 0.00421 1.77687 A29 1.75075 0.00002 0.00000 0.00629 0.00629 1.75704 A30 1.57770 0.00029 0.00000 0.00239 0.00237 1.58007 A31 2.14302 -0.00020 0.00000 -0.00061 -0.00060 2.14241 A32 2.07741 0.00011 0.00000 -0.00072 -0.00073 2.07667 A33 2.07591 -0.00007 0.00000 -0.00119 -0.00119 2.07472 A34 1.98831 -0.00005 0.00000 -0.00290 -0.00292 1.98539 D1 2.86867 0.00016 0.00000 0.00255 0.00256 2.87123 D2 0.30917 -0.00002 0.00000 0.00754 0.00754 0.31672 D3 -1.59950 -0.00004 0.00000 0.00728 0.00728 -1.59222 D4 -1.17942 0.00008 0.00000 0.00840 0.00841 -1.17101 D5 -0.61696 -0.00002 0.00000 -0.00748 -0.00748 -0.62445 D6 3.10673 -0.00019 0.00000 -0.00250 -0.00250 3.10422 D7 1.19805 -0.00022 0.00000 -0.00276 -0.00276 1.19528 D8 1.61813 -0.00010 0.00000 -0.00163 -0.00164 1.61650 D9 -0.31884 0.00000 0.00000 -0.00081 -0.00079 -0.31963 D10 -2.88565 0.00017 0.00000 0.01069 0.01069 -2.87497 D11 1.58710 -0.00005 0.00000 0.00132 0.00133 1.58843 D12 -3.11617 0.00015 0.00000 0.00896 0.00899 -3.10718 D13 0.60020 0.00032 0.00000 0.02047 0.02047 0.62067 D14 -1.21023 0.00010 0.00000 0.01110 0.01111 -1.19912 D15 2.23913 -0.00011 0.00000 0.00410 0.00409 2.24322 D16 -1.45512 0.00007 0.00000 -0.00083 -0.00083 -1.45596 D17 0.29434 0.00002 0.00000 0.00244 0.00243 0.29677 D18 -0.95211 0.00018 0.00000 -0.00440 -0.00437 -0.95648 D19 -3.09409 -0.00004 0.00000 -0.00737 -0.00737 -3.10146 D20 -3.09979 0.00016 0.00000 -0.00272 -0.00269 -3.10249 D21 1.04141 -0.00006 0.00000 -0.00568 -0.00569 1.03572 D22 0.98125 -0.00034 0.00000 -0.01579 -0.01578 0.96546 D23 -1.13118 -0.00033 0.00000 -0.02093 -0.02092 -1.15209 D24 3.12829 -0.00018 0.00000 -0.01821 -0.01819 3.11010 D25 3.12963 -0.00020 0.00000 -0.01901 -0.01901 3.11062 D26 1.01721 -0.00019 0.00000 -0.02415 -0.02414 0.99306 D27 -1.00651 -0.00004 0.00000 -0.02143 -0.02142 -1.02793 D28 -1.13066 -0.00032 0.00000 -0.02096 -0.02097 -1.15162 D29 3.04010 -0.00031 0.00000 -0.02610 -0.02610 3.01400 D30 1.01638 -0.00015 0.00000 -0.02338 -0.02337 0.99301 D31 1.58313 0.00009 0.00000 0.00465 0.00466 1.58779 D32 -2.88639 0.00014 0.00000 0.00948 0.00948 -2.87691 D33 -0.31868 -0.00008 0.00000 -0.00213 -0.00211 -0.32079 D34 -1.21425 0.00024 0.00000 0.01510 0.01511 -1.19914 D35 0.59942 0.00029 0.00000 0.01992 0.01993 0.61935 D36 -3.11605 0.00007 0.00000 0.00831 0.00834 -3.10771 D37 -1.59793 -0.00005 0.00000 0.00560 0.00560 -1.59233 D38 -1.17695 0.00009 0.00000 0.00626 0.00627 -1.17069 D39 0.30124 0.00021 0.00000 0.01572 0.01571 0.31695 D40 2.86337 0.00016 0.00000 0.00584 0.00585 2.86922 D41 1.19958 -0.00020 0.00000 -0.00497 -0.00498 1.19461 D42 1.62056 -0.00005 0.00000 -0.00431 -0.00431 1.61625 D43 3.09875 0.00007 0.00000 0.00515 0.00513 3.10388 D44 -0.62231 0.00002 0.00000 -0.00473 -0.00472 -0.62703 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.030979 0.001800 NO RMS Displacement 0.008598 0.001200 NO Predicted change in Energy=-5.630026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926440 -3.420140 2.268502 2 1 0 -0.883456 -4.494046 2.220829 3 6 0 -2.148052 -2.800460 2.036328 4 1 0 -2.270585 -1.771876 2.321828 5 1 0 -3.050814 -3.381376 2.109820 6 6 0 0.259632 -2.709017 2.138160 7 1 0 1.194106 -3.219617 2.292095 8 1 0 0.277788 -1.674386 2.426457 9 6 0 -0.887128 -1.768277 -0.087788 10 1 0 -0.926052 -0.694237 -0.039529 11 6 0 0.332116 -2.392073 0.144516 12 1 0 0.449789 -3.422157 -0.136433 13 1 0 1.236432 -1.814140 0.067651 14 6 0 -2.076325 -2.474846 0.042293 15 1 0 -3.008560 -1.959066 -0.109040 16 1 0 -2.100692 -3.507886 -0.251395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075823 0.000000 3 C 1.389332 2.121668 0.000000 4 H 2.127521 3.056884 1.074482 0.000000 5 H 2.130645 2.438811 1.076031 1.801165 0.000000 6 C 1.389047 2.121276 2.411571 2.704435 3.378154 7 H 2.130137 2.438342 3.378037 3.755120 4.251910 8 H 2.126681 3.056346 2.702766 2.552383 3.754153 9 C 2.877898 3.572050 2.677163 2.778528 3.480389 10 H 3.571771 4.421490 3.199787 2.923197 4.044135 11 C 2.674360 3.194837 3.145945 3.449549 4.035512 12 H 2.770870 2.912588 3.443280 4.020810 4.159511 13 H 3.478648 4.038811 4.037728 4.169205 5.000716 14 C 2.678026 3.200957 2.021718 2.393363 2.458880 15 H 3.481761 4.046045 2.459882 2.547305 2.635923 16 H 2.781447 2.926785 2.395072 3.108709 2.548347 6 7 8 9 10 6 C 0.000000 7 H 1.075941 0.000000 8 H 1.074200 1.801507 0.000000 9 C 2.674864 3.478759 2.772594 0.000000 10 H 3.194920 4.038450 2.913934 1.075828 0.000000 11 C 2.019982 2.457632 2.392757 1.389116 2.121204 12 H 2.391339 2.548093 3.106879 2.127212 3.056775 13 H 2.458039 2.631598 2.549999 2.129735 2.437623 14 C 3.147093 4.038814 3.444826 1.389371 2.121413 15 H 4.036510 5.001684 4.160513 2.130100 2.437512 16 H 3.452434 4.172306 4.023653 2.127380 3.056351 11 12 13 14 15 11 C 0.000000 12 H 1.074175 0.000000 13 H 1.075966 1.801715 0.000000 14 C 2.412030 2.703811 3.378097 0.000000 15 H 3.378151 3.755205 4.251139 1.076101 0.000000 16 H 2.705613 2.554510 3.755924 1.074251 1.800925 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 1.411731 -0.008749 -0.278914 2 1 0 1.801662 -0.009456 -1.281584 3 6 0 0.969509 -1.212754 0.254994 4 1 0 0.816730 -1.284754 1.316119 5 1 0 1.286888 -2.134303 -0.200922 6 6 0 0.984923 1.198765 0.258854 7 1 0 1.316348 2.117496 -0.192521 8 1 0 0.829876 1.267592 1.319575 9 6 0 -1.411579 0.010790 0.278612 10 1 0 -1.801096 0.015577 1.281438 11 6 0 -0.967535 1.212273 -0.258886 12 1 0 -0.809904 1.279525 -1.319303 13 1 0 -1.286818 2.135138 0.192867 14 6 0 -0.986798 -1.199677 -0.254943 15 1 0 -1.317976 -2.115876 0.202103 16 1 0 -0.837219 -1.274837 -1.316072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913409 4.0341207 2.4727180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7741597488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000155 0.000589 -0.004625 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619317733 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 -0.000396571 0.000076450 0.000162319 2 1 -0.000020880 -0.000002472 0.000079214 3 6 -0.000108142 0.000008985 -0.000004193 4 1 0.000093075 -0.000144090 -0.000088502 5 1 0.000065387 -0.000065171 -0.000091698 6 6 0.000152535 -0.000011442 -0.000034274 7 1 0.000048267 -0.000022019 -0.000121807 8 1 0.000065937 0.000009185 0.000055862 9 6 -0.000297769 -0.000183040 -0.000158220 10 1 0.000025966 0.000008727 -0.000109789 11 6 0.000121415 0.000164043 0.000090818 12 1 0.000041192 0.000033828 -0.000189466 13 1 0.000068273 -0.000042626 0.000157150 14 6 0.000019250 0.000230481 -0.000150086 15 1 0.000036978 0.000010147 0.000193705 16 1 0.000085087 -0.000070985 0.000208968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396571 RMS 0.000126055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266533 RMS 0.000066973 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05002 0.00720 0.00975 0.01291 0.01382 Eigenvalues --- 0.01539 0.01957 0.02182 0.02623 0.02760 Eigenvalues --- 0.02768 0.03382 0.03541 0.04244 0.04769 Eigenvalues --- 0.06013 0.06163 0.06738 0.06805 0.07125 Eigenvalues --- 0.07325 0.07997 0.08671 0.11516 0.13522 Eigenvalues --- 0.13815 0.13950 0.16274 0.31722 0.32360 Eigenvalues --- 0.36087 0.37299 0.38790 0.38997 0.39772 Eigenvalues --- 0.39819 0.40326 0.40353 0.40507 0.43265 Eigenvalues --- 0.48632 0.54131 Eigenvectors required to have negative eigenvalues: R12 R6 A31 D43 D15 1 0.55929 -0.40926 0.15967 0.15456 0.14834 A9 D40 D9 R14 R2 1 0.14742 -0.13793 0.13385 -0.13356 0.13310 RFO step: Lambda0=3.273884291D-07 Lambda=-1.07750640D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322525 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00000 0.00000 0.00005 0.00005 2.03306 R2 2.62546 -0.00015 0.00000 0.00015 0.00015 2.62561 R3 2.62492 0.00027 0.00000 0.00044 0.00044 2.62535 R4 2.03048 -0.00010 0.00000 -0.00029 -0.00029 2.03019 R5 2.03340 -0.00003 0.00000 -0.00007 -0.00007 2.03334 R6 3.82049 0.00007 0.00000 -0.00434 -0.00434 3.81615 R7 4.52603 -0.00008 0.00000 -0.00731 -0.00731 4.51872 R8 4.52280 -0.00002 0.00000 -0.00258 -0.00258 4.52022 R9 4.81371 -0.00008 0.00000 -0.00385 -0.00384 4.80987 R10 2.03323 0.00003 0.00000 0.00016 0.00016 2.03339 R11 2.02994 0.00002 0.00000 0.00010 0.00010 2.03005 R12 3.81721 0.00007 0.00000 -0.00100 -0.00100 3.81621 R13 2.03302 0.00000 0.00000 0.00006 0.00006 2.03308 R14 2.62505 0.00016 0.00000 0.00026 0.00026 2.62531 R15 2.62553 -0.00007 0.00000 0.00019 0.00019 2.62572 R16 2.02990 0.00002 0.00000 0.00021 0.00021 2.03011 R17 2.03328 0.00002 0.00000 0.00006 0.00006 2.03334 R18 2.03354 -0.00004 0.00000 0.00002 0.00002 2.03355 R19 2.03004 0.00006 0.00000 0.00004 0.00004 2.03008 A1 2.06344 -0.00004 0.00000 -0.00032 -0.00032 2.06312 A2 2.06322 0.00000 0.00000 -0.00024 -0.00024 2.06298 A3 2.10223 0.00003 0.00000 0.00011 0.00010 2.10233 A4 2.07470 -0.00005 0.00000 -0.00072 -0.00072 2.07397 A5 2.07771 -0.00005 0.00000 -0.00076 -0.00076 2.07696 A6 1.77773 0.00000 0.00000 0.00047 0.00047 1.77820 A7 1.58129 -0.00004 0.00000 -0.00131 -0.00131 1.57998 A8 1.98557 0.00010 0.00000 0.00097 0.00097 1.98654 A9 2.13981 0.00002 0.00000 0.00204 0.00204 2.14185 A10 1.75593 0.00000 0.00000 -0.00037 -0.00037 1.75556 A11 1.49309 -0.00001 0.00000 0.00005 0.00006 1.49314 A12 1.27566 0.00000 0.00000 -0.00208 -0.00208 1.27358 A13 2.07742 0.00005 0.00000 -0.00039 -0.00038 2.07704 A14 2.07412 -0.00002 0.00000 0.00072 0.00072 2.07484 A15 1.77581 0.00003 0.00000 0.00210 0.00210 1.77791 A16 1.98668 -0.00001 0.00000 -0.00018 -0.00018 1.98650 A17 1.75636 -0.00007 0.00000 -0.00163 -0.00163 1.75473 A18 1.68419 -0.00001 0.00000 -0.00086 -0.00085 1.68334 A19 2.06300 0.00001 0.00000 0.00015 0.00016 2.06315 A20 2.06297 0.00000 0.00000 -0.00015 -0.00015 2.06282 A21 2.10276 -0.00001 0.00000 -0.00040 -0.00041 2.10236 A22 1.77625 0.00000 0.00000 0.00175 0.00174 1.77800 A23 1.68263 0.00008 0.00000 0.00212 0.00212 1.68476 A24 1.75681 -0.00008 0.00000 -0.00291 -0.00291 1.75390 A25 2.07492 -0.00010 0.00000 -0.00138 -0.00138 2.07354 A26 2.07663 0.00013 0.00000 0.00125 0.00125 2.07789 A27 1.98704 -0.00003 0.00000 -0.00048 -0.00047 1.98656 A28 1.77687 0.00007 0.00000 0.00089 0.00089 1.77776 A29 1.75704 -0.00008 0.00000 -0.00232 -0.00232 1.75472 A30 1.58007 0.00004 0.00000 -0.00078 -0.00079 1.57929 A31 2.14241 -0.00012 0.00000 -0.00159 -0.00159 2.14082 A32 2.07667 -0.00001 0.00000 0.00064 0.00064 2.07731 A33 2.07472 0.00000 0.00000 0.00050 0.00050 2.07522 A34 1.98539 0.00007 0.00000 0.00073 0.00073 1.98612 D1 2.87123 0.00001 0.00000 -0.00041 -0.00041 2.87082 D2 0.31672 -0.00004 0.00000 0.00019 0.00019 0.31691 D3 -1.59222 -0.00002 0.00000 0.00065 0.00065 -1.59157 D4 -1.17101 -0.00001 0.00000 0.00083 0.00083 -1.17018 D5 -0.62445 -0.00003 0.00000 -0.00190 -0.00190 -0.62635 D6 3.10422 -0.00009 0.00000 -0.00129 -0.00130 3.10292 D7 1.19528 -0.00007 0.00000 -0.00084 -0.00084 1.19444 D8 1.61650 -0.00005 0.00000 -0.00066 -0.00066 1.61584 D9 -0.31963 0.00006 0.00000 0.00397 0.00397 -0.31566 D10 -2.87497 0.00002 0.00000 0.00375 0.00375 -2.87122 D11 1.58843 0.00001 0.00000 0.00321 0.00321 1.59164 D12 -3.10718 0.00011 0.00000 0.00547 0.00548 -3.10170 D13 0.62067 0.00007 0.00000 0.00526 0.00526 0.62593 D14 -1.19912 0.00006 0.00000 0.00472 0.00472 -1.19440 D15 2.24322 0.00000 0.00000 0.00262 0.00262 2.24583 D16 -1.45596 0.00001 0.00000 0.00152 0.00152 -1.45444 D17 0.29677 0.00009 0.00000 0.00346 0.00346 0.30023 D18 -0.95648 -0.00005 0.00000 -0.00344 -0.00344 -0.95993 D19 -3.10146 -0.00004 0.00000 -0.00360 -0.00359 -3.10506 D20 -3.10249 0.00000 0.00000 -0.00266 -0.00266 -3.10514 D21 1.03572 0.00001 0.00000 -0.00281 -0.00281 1.03291 D22 0.96546 -0.00011 0.00000 -0.00519 -0.00519 0.96027 D23 -1.15209 -0.00004 0.00000 -0.00486 -0.00486 -1.15695 D24 3.11010 -0.00001 0.00000 -0.00429 -0.00429 3.10580 D25 3.11062 -0.00007 0.00000 -0.00546 -0.00546 3.10516 D26 0.99306 0.00001 0.00000 -0.00512 -0.00513 0.98794 D27 -1.02793 0.00004 0.00000 -0.00456 -0.00456 -1.03249 D28 -1.15162 -0.00010 0.00000 -0.00623 -0.00623 -1.15785 D29 3.01400 -0.00002 0.00000 -0.00589 -0.00589 3.00811 D30 0.99301 0.00001 0.00000 -0.00533 -0.00533 0.98768 D31 1.58779 0.00004 0.00000 0.00303 0.00303 1.59082 D32 -2.87691 0.00011 0.00000 0.00617 0.00617 -2.87074 D33 -0.32079 0.00009 0.00000 0.00490 0.00490 -0.31588 D34 -1.19914 0.00008 0.00000 0.00430 0.00430 -1.19483 D35 0.61935 0.00014 0.00000 0.00744 0.00744 0.62679 D36 -3.10771 0.00012 0.00000 0.00617 0.00617 -3.10154 D37 -1.59233 0.00001 0.00000 0.00120 0.00120 -1.59113 D38 -1.17069 -0.00003 0.00000 0.00060 0.00060 -1.17009 D39 0.31695 -0.00004 0.00000 -0.00077 -0.00077 0.31618 D40 2.86922 0.00009 0.00000 0.00288 0.00288 2.87211 D41 1.19461 -0.00002 0.00000 -0.00002 -0.00002 1.19459 D42 1.61625 -0.00006 0.00000 -0.00061 -0.00062 1.61563 D43 3.10388 -0.00007 0.00000 -0.00198 -0.00198 3.10190 D44 -0.62703 0.00006 0.00000 0.00167 0.00167 -0.62536 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.010108 0.001800 NO RMS Displacement 0.003223 0.001200 NO Predicted change in Energy=-5.224238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927954 -3.419713 2.269332 2 1 0 -0.886934 -4.493784 2.223080 3 6 0 -2.148446 -2.798410 2.035127 4 1 0 -2.269028 -1.769495 2.319688 5 1 0 -3.051728 -3.378417 2.108896 6 6 0 0.259713 -2.711085 2.137468 7 1 0 1.193190 -3.224646 2.288147 8 1 0 0.281786 -1.676940 2.427429 9 6 0 -0.887838 -1.768122 -0.088844 10 1 0 -0.928825 -0.694070 -0.041903 11 6 0 0.332437 -2.389588 0.145098 12 1 0 0.452568 -3.418272 -0.140334 13 1 0 1.236243 -1.810181 0.073000 14 6 0 -2.075774 -2.476717 0.042817 15 1 0 -3.009392 -1.963217 -0.107809 16 1 0 -2.098257 -3.510943 -0.246899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389414 2.121564 0.000000 4 H 2.127025 3.056349 1.074329 0.000000 5 H 2.130226 2.437911 1.075996 1.801578 0.000000 6 C 1.389278 2.121354 2.411914 2.704501 3.378134 7 H 2.130178 2.437594 3.378199 3.755718 4.251483 8 H 2.127374 3.056514 2.705111 2.554765 3.756169 9 C 2.879298 3.574105 2.676169 2.776457 3.479301 10 H 3.573645 4.423768 3.198402 2.920581 4.042075 11 C 2.676213 3.198831 3.145493 3.446880 4.035698 12 H 2.777109 2.921766 3.447047 4.022096 4.164218 13 H 3.478248 4.041342 4.035177 4.163674 4.999093 14 C 2.676584 3.199288 2.019422 2.391997 2.456467 15 H 3.479161 4.042479 2.455799 2.545271 2.630278 16 H 2.776571 2.921313 2.391205 3.106312 2.544885 6 7 8 9 10 6 C 0.000000 7 H 1.076025 0.000000 8 H 1.074254 1.801514 0.000000 9 C 2.676288 3.478826 2.776322 0.000000 10 H 3.198535 4.041769 2.920482 1.075857 0.000000 11 C 2.019452 2.455785 2.391541 1.389252 2.121446 12 H 2.392841 2.546279 3.107219 2.126578 3.056012 13 H 2.455049 2.628582 2.544028 2.130652 2.438529 14 C 3.145948 4.035720 3.447333 1.389473 2.121438 15 H 4.035792 4.999351 4.164281 2.130591 2.437998 16 H 3.447462 4.164379 4.022462 2.127798 3.056856 11 12 13 14 15 11 C 0.000000 12 H 1.074288 0.000000 13 H 1.075999 1.801559 0.000000 14 C 2.411957 2.704179 3.378555 0.000000 15 H 3.378399 3.755451 4.252238 1.076110 0.000000 16 H 2.705434 2.554731 3.756835 1.074274 1.801380 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 1.412631 -0.002141 -0.277665 2 1 0 1.804345 -0.002659 -1.279669 3 6 0 0.974426 -1.207464 0.256792 4 1 0 0.820618 -1.278305 1.317691 5 1 0 1.297034 -2.127734 -0.197955 6 6 0 0.978441 1.204447 0.256861 7 1 0 1.303126 2.123745 -0.198442 8 1 0 0.824243 1.276458 1.317548 9 6 0 -1.412585 0.002336 0.277753 10 1 0 -1.803663 0.002913 1.280014 11 6 0 -0.974551 1.207425 -0.256949 12 1 0 -0.821623 1.277788 -1.317966 13 1 0 -1.295400 2.128264 0.197897 14 6 0 -0.978589 -1.204529 -0.256812 15 1 0 -1.303197 -2.123967 0.198463 16 1 0 -0.824124 -1.276941 -1.317454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916098 4.0353935 2.4726888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7846717584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000021 0.000216 -0.002745 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321532 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.000045138 0.000091352 -0.000116055 2 1 -0.000005620 0.000007600 0.000011966 3 6 0.000021088 -0.000003826 0.000179097 4 1 -0.000044232 -0.000046987 -0.000046848 5 1 -0.000015035 0.000010454 -0.000012692 6 6 0.000090191 -0.000133085 0.000031342 7 1 -0.000014744 0.000014804 0.000048910 8 1 -0.000009498 -0.000012479 0.000002505 9 6 -0.000124613 -0.000039483 0.000092212 10 1 -0.000003842 -0.000009551 -0.000017735 11 6 0.000043087 -0.000026912 -0.000132610 12 1 0.000082193 -0.000009644 0.000120537 13 1 -0.000045173 0.000035558 -0.000102579 14 6 -0.000089221 0.000088018 0.000043528 15 1 0.000095977 -0.000004537 -0.000040200 16 1 0.000064578 0.000038717 -0.000061380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179097 RMS 0.000066560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102014 RMS 0.000036401 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05023 0.00375 0.00955 0.01273 0.01378 Eigenvalues --- 0.01626 0.02011 0.02180 0.02608 0.02744 Eigenvalues --- 0.02873 0.03407 0.03804 0.04346 0.04791 Eigenvalues --- 0.06009 0.06178 0.06788 0.06840 0.07122 Eigenvalues --- 0.07325 0.07981 0.08643 0.11534 0.13508 Eigenvalues --- 0.13812 0.13947 0.16267 0.31720 0.32310 Eigenvalues --- 0.36083 0.37310 0.38790 0.38997 0.39773 Eigenvalues --- 0.39819 0.40326 0.40353 0.40508 0.43262 Eigenvalues --- 0.48651 0.54123 Eigenvectors required to have negative eigenvalues: R12 R6 A31 D43 D15 1 0.55421 -0.41432 0.16052 0.15457 0.15058 A9 D40 D9 R2 R14 1 0.14991 -0.13833 0.13369 0.13315 -0.13255 RFO step: Lambda0=2.426465023D-08 Lambda=-2.96153678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167736 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 0.00004 0.00004 2.03310 R2 2.62561 0.00000 0.00000 -0.00042 -0.00042 2.62519 R3 2.62535 0.00002 0.00000 0.00042 0.00042 2.62578 R4 2.03019 -0.00004 0.00000 -0.00024 -0.00024 2.02994 R5 2.03334 0.00001 0.00000 0.00003 0.00003 2.03337 R6 3.81615 0.00001 0.00000 0.00077 0.00077 3.81692 R7 4.51872 0.00003 0.00000 0.00125 0.00125 4.51998 R8 4.52022 -0.00002 0.00000 -0.00016 -0.00016 4.52006 R9 4.80987 0.00000 0.00000 0.00142 0.00142 4.81129 R10 2.03339 -0.00001 0.00000 -0.00004 -0.00004 2.03336 R11 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R12 3.81621 0.00008 0.00000 0.00011 0.00011 3.81632 R13 2.03308 -0.00001 0.00000 0.00003 0.00003 2.03310 R14 2.62531 0.00007 0.00000 0.00050 0.00050 2.62581 R15 2.62572 -0.00010 0.00000 -0.00065 -0.00065 2.62507 R16 2.03011 -0.00001 0.00000 -0.00012 -0.00012 2.02999 R17 2.03334 -0.00001 0.00000 0.00006 0.00006 2.03340 R18 2.03355 -0.00007 0.00000 -0.00027 -0.00027 2.03328 R19 2.03008 -0.00003 0.00000 -0.00012 -0.00012 2.02996 A1 2.06312 -0.00001 0.00000 -0.00039 -0.00039 2.06273 A2 2.06298 -0.00002 0.00000 -0.00054 -0.00054 2.06244 A3 2.10233 0.00003 0.00000 0.00128 0.00128 2.10361 A4 2.07397 0.00004 0.00000 0.00098 0.00098 2.07495 A5 2.07696 0.00002 0.00000 0.00036 0.00036 2.07732 A6 1.77820 -0.00001 0.00000 -0.00100 -0.00100 1.77721 A7 1.57998 -0.00003 0.00000 -0.00137 -0.00137 1.57861 A8 1.98654 -0.00004 0.00000 -0.00026 -0.00026 1.98628 A9 2.14185 -0.00001 0.00000 -0.00055 -0.00055 2.14130 A10 1.75556 -0.00002 0.00000 -0.00049 -0.00049 1.75507 A11 1.49314 0.00001 0.00000 0.00009 0.00009 1.49323 A12 1.27358 0.00002 0.00000 0.00041 0.00041 1.27399 A13 2.07704 0.00004 0.00000 -0.00099 -0.00099 2.07604 A14 2.07484 -0.00005 0.00000 0.00021 0.00021 2.07505 A15 1.77791 -0.00003 0.00000 0.00028 0.00028 1.77819 A16 1.98650 -0.00001 0.00000 -0.00018 -0.00018 1.98632 A17 1.75473 0.00003 0.00000 0.00133 0.00133 1.75606 A18 1.68334 0.00003 0.00000 0.00017 0.00016 1.68350 A19 2.06315 -0.00002 0.00000 -0.00084 -0.00084 2.06232 A20 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06283 A21 2.10236 0.00004 0.00000 0.00138 0.00138 2.10374 A22 1.77800 -0.00002 0.00000 0.00008 0.00008 1.77808 A23 1.68476 -0.00008 0.00000 -0.00253 -0.00253 1.68223 A24 1.75390 0.00009 0.00000 0.00274 0.00274 1.75664 A25 2.07354 0.00007 0.00000 0.00246 0.00246 2.07600 A26 2.07789 -0.00005 0.00000 -0.00222 -0.00222 2.07566 A27 1.98656 -0.00001 0.00000 -0.00037 -0.00037 1.98619 A28 1.77776 0.00002 0.00000 -0.00014 -0.00014 1.77762 A29 1.75472 0.00004 0.00000 0.00095 0.00095 1.75567 A30 1.57929 0.00004 0.00000 -0.00004 -0.00004 1.57924 A31 2.14082 0.00002 0.00000 0.00040 0.00040 2.14123 A32 2.07731 -0.00001 0.00000 -0.00015 -0.00015 2.07717 A33 2.07522 -0.00009 0.00000 -0.00094 -0.00094 2.07428 A34 1.98612 0.00005 0.00000 0.00045 0.00045 1.98657 D1 2.87082 -0.00001 0.00000 0.00046 0.00046 2.87128 D2 0.31691 -0.00002 0.00000 -0.00142 -0.00142 0.31549 D3 -1.59157 0.00000 0.00000 -0.00031 -0.00031 -1.59188 D4 -1.17018 -0.00003 0.00000 -0.00075 -0.00075 -1.17093 D5 -0.62635 0.00001 0.00000 0.00142 0.00142 -0.62493 D6 3.10292 -0.00001 0.00000 -0.00046 -0.00046 3.10247 D7 1.19444 0.00001 0.00000 0.00065 0.00065 1.19509 D8 1.61584 -0.00001 0.00000 0.00021 0.00021 1.61605 D9 -0.31566 -0.00003 0.00000 0.00002 0.00002 -0.31564 D10 -2.87122 0.00000 0.00000 0.00186 0.00186 -2.86936 D11 1.59164 0.00000 0.00000 0.00141 0.00141 1.59306 D12 -3.10170 -0.00005 0.00000 -0.00097 -0.00097 -3.10267 D13 0.62593 -0.00002 0.00000 0.00087 0.00087 0.62680 D14 -1.19440 -0.00002 0.00000 0.00043 0.00043 -1.19397 D15 2.24583 -0.00004 0.00000 -0.00144 -0.00144 2.24439 D16 -1.45444 0.00000 0.00000 0.00052 0.00052 -1.45392 D17 0.30023 -0.00002 0.00000 0.00013 0.00013 0.30036 D18 -0.95993 0.00003 0.00000 -0.00045 -0.00045 -0.96037 D19 -3.10506 0.00001 0.00000 -0.00059 -0.00059 -3.10565 D20 -3.10514 0.00002 0.00000 -0.00030 -0.00030 -3.10544 D21 1.03291 0.00000 0.00000 -0.00044 -0.00044 1.03247 D22 0.96027 -0.00003 0.00000 -0.00306 -0.00306 0.95721 D23 -1.15695 -0.00008 0.00000 -0.00488 -0.00488 -1.16183 D24 3.10580 -0.00006 0.00000 -0.00442 -0.00442 3.10138 D25 3.10516 0.00001 0.00000 -0.00354 -0.00354 3.10162 D26 0.98794 -0.00003 0.00000 -0.00536 -0.00536 0.98258 D27 -1.03249 -0.00002 0.00000 -0.00490 -0.00490 -1.03739 D28 -1.15785 0.00001 0.00000 -0.00340 -0.00340 -1.16125 D29 3.00811 -0.00003 0.00000 -0.00522 -0.00522 3.00289 D30 0.98768 -0.00001 0.00000 -0.00476 -0.00476 0.98292 D31 1.59082 0.00004 0.00000 0.00310 0.00310 1.59392 D32 -2.87074 -0.00005 0.00000 0.00100 0.00100 -2.86974 D33 -0.31588 -0.00004 0.00000 0.00063 0.00063 -0.31525 D34 -1.19483 0.00001 0.00000 0.00139 0.00139 -1.19344 D35 0.62679 -0.00008 0.00000 -0.00070 -0.00070 0.62608 D36 -3.10154 -0.00007 0.00000 -0.00107 -0.00107 -3.10261 D37 -1.59113 -0.00003 0.00000 -0.00130 -0.00130 -1.59243 D38 -1.17009 -0.00003 0.00000 -0.00127 -0.00127 -1.17137 D39 0.31618 0.00002 0.00000 -0.00030 -0.00030 0.31588 D40 2.87211 -0.00004 0.00000 -0.00132 -0.00132 2.87079 D41 1.19459 0.00000 0.00000 0.00024 0.00024 1.19483 D42 1.61563 0.00000 0.00000 0.00026 0.00026 1.61589 D43 3.10190 0.00005 0.00000 0.00124 0.00124 3.10314 D44 -0.62536 -0.00001 0.00000 0.00022 0.00022 -0.62514 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007371 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-1.468593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928520 -3.419347 2.269048 2 1 0 -0.888329 -4.493483 2.223038 3 6 0 -2.148866 -2.797811 2.036017 4 1 0 -2.269618 -1.768771 2.319569 5 1 0 -3.052395 -3.377488 2.109613 6 6 0 0.260292 -2.712210 2.137144 7 1 0 1.192520 -3.227859 2.288299 8 1 0 0.284353 -1.678482 2.428368 9 6 0 -0.888537 -1.768760 -0.088681 10 1 0 -0.929663 -0.694626 -0.043445 11 6 0 0.332857 -2.388705 0.145034 12 1 0 0.456468 -3.417405 -0.138614 13 1 0 1.234692 -1.806441 0.070879 14 6 0 -2.076209 -2.477092 0.043139 15 1 0 -3.009568 -1.963792 -0.108739 16 1 0 -2.097716 -3.511328 -0.246374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389192 2.121139 0.000000 4 H 2.127322 3.056359 1.074200 0.000000 5 H 2.130263 2.437518 1.076014 1.801331 0.000000 6 C 1.389502 2.121235 2.412799 2.706252 3.378942 7 H 2.129753 2.436389 3.378379 3.757168 4.251308 8 H 2.127688 3.056398 2.706916 2.557881 3.757940 9 C 2.878355 3.573256 2.676139 2.776158 3.478906 10 H 3.573756 4.423795 3.199064 2.921147 4.042202 11 C 2.676702 3.199919 3.146766 3.447578 4.036978 12 H 2.777595 2.922982 3.449737 4.023954 4.167522 13 H 3.480359 4.044650 4.036465 4.163918 5.000374 14 C 2.675762 3.198257 2.019827 2.391915 2.456413 15 H 3.478976 4.041804 2.456904 2.546024 2.630866 16 H 2.775398 2.919802 2.391868 3.106464 2.545585 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074237 1.801376 0.000000 9 C 2.676603 3.479914 2.778373 0.000000 10 H 3.200251 4.044497 2.924323 1.075872 0.000000 11 C 2.019510 2.456987 2.391732 1.389517 2.121175 12 H 2.390577 2.543149 3.105298 2.128277 3.056786 13 H 2.457503 2.634228 2.545048 2.129549 2.435905 14 C 3.146327 4.035961 3.449543 1.389128 2.121144 15 H 4.036844 5.000120 4.167521 2.130074 2.437428 16 H 3.446730 4.163001 4.023410 2.126858 3.056033 11 12 13 14 15 11 C 0.000000 12 H 1.074225 0.000000 13 H 1.076028 1.801312 0.000000 14 C 2.412840 2.707707 3.378255 0.000000 15 H 3.378870 3.758629 4.250973 1.075967 0.000000 16 H 2.705766 2.558182 3.756625 1.074209 1.801468 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 1.412168 0.001969 -0.277344 2 1 0 1.804207 0.002148 -1.279244 3 6 0 0.978731 -1.204678 0.257438 4 1 0 0.824119 -1.276507 1.318024 5 1 0 1.303995 -2.124039 -0.197298 6 6 0 0.974661 1.208117 0.256052 7 1 0 1.297769 2.127263 -0.200633 8 1 0 0.821447 1.281373 1.316780 9 6 0 -1.412262 -0.002813 0.277180 10 1 0 -1.804985 -0.003960 1.278814 11 6 0 -0.978872 1.204966 -0.255924 12 1 0 -0.824559 1.279657 -1.316381 13 1 0 -1.305652 2.122702 0.201035 14 6 0 -0.974378 -1.207869 -0.257398 15 1 0 -1.297166 -2.128260 0.196906 16 1 0 -0.819460 -1.278519 -1.318027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897207 4.0357237 2.4718636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7685966418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000089 0.000023 -0.001625 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321540 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000043408 -0.000021251 0.000050407 2 1 -0.000015525 0.000008430 -0.000007587 3 6 0.000016257 -0.000024732 0.000079565 4 1 0.000017371 0.000034330 0.000003038 5 1 0.000034163 -0.000023688 0.000013701 6 6 -0.000076971 -0.000003976 0.000045759 7 1 0.000039048 0.000042466 -0.000036709 8 1 -0.000040916 0.000011442 0.000000315 9 6 0.000106666 0.000026812 -0.000044904 10 1 -0.000008893 -0.000012346 0.000007551 11 6 -0.000050026 0.000067142 0.000059708 12 1 -0.000110073 0.000013430 -0.000105820 13 1 0.000046025 -0.000061003 0.000068363 14 6 0.000065672 -0.000040148 -0.000173425 15 1 -0.000015424 0.000016646 0.000021119 16 1 -0.000050783 -0.000033552 0.000018921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173425 RMS 0.000052118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100530 RMS 0.000032328 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05020 0.00290 0.00985 0.01302 0.01366 Eigenvalues --- 0.01554 0.02023 0.02186 0.02624 0.02741 Eigenvalues --- 0.02894 0.03404 0.03971 0.04544 0.05073 Eigenvalues --- 0.06008 0.06191 0.06789 0.07001 0.07131 Eigenvalues --- 0.07372 0.08013 0.08691 0.11569 0.13570 Eigenvalues --- 0.13824 0.13968 0.16276 0.31721 0.32364 Eigenvalues --- 0.36084 0.37312 0.38790 0.38997 0.39774 Eigenvalues --- 0.39820 0.40327 0.40353 0.40509 0.43265 Eigenvalues --- 0.48689 0.54180 Eigenvectors required to have negative eigenvalues: R12 R6 A31 D15 D43 1 0.55785 -0.40981 0.15897 0.15166 0.15092 A9 D40 R14 R2 R3 1 0.14849 -0.13632 -0.13364 0.13358 -0.13218 RFO step: Lambda0=6.046495700D-08 Lambda=-2.11218735D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191753 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62519 -0.00006 0.00000 0.00013 0.00013 2.62532 R3 2.62578 -0.00006 0.00000 -0.00033 -0.00033 2.62544 R4 2.02994 0.00002 0.00000 0.00005 0.00005 2.02999 R5 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03334 R6 3.81692 0.00008 0.00000 0.00121 0.00120 3.81812 R7 4.51998 0.00003 0.00000 0.00058 0.00058 4.52056 R8 4.52006 0.00003 0.00000 0.00008 0.00008 4.52015 R9 4.81129 0.00001 0.00000 -0.00183 -0.00183 4.80946 R10 2.03336 0.00001 0.00000 -0.00004 -0.00004 2.03331 R11 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 R12 3.81632 0.00000 0.00000 0.00174 0.00174 3.81806 R13 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R14 2.62581 -0.00010 0.00000 -0.00036 -0.00036 2.62545 R15 2.62507 0.00002 0.00000 0.00020 0.00020 2.62527 R16 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R17 2.03340 0.00000 0.00000 -0.00007 -0.00007 2.03333 R18 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 R19 2.02996 0.00002 0.00000 0.00000 0.00000 2.02996 A1 2.06273 -0.00002 0.00000 0.00030 0.00030 2.06302 A2 2.06244 0.00003 0.00000 0.00046 0.00046 2.06290 A3 2.10361 -0.00002 0.00000 -0.00068 -0.00068 2.10293 A4 2.07495 0.00000 0.00000 -0.00018 -0.00018 2.07477 A5 2.07732 -0.00003 0.00000 -0.00008 -0.00008 2.07724 A6 1.77721 0.00001 0.00000 0.00051 0.00051 1.77772 A7 1.57861 0.00002 0.00000 0.00127 0.00127 1.57988 A8 1.98628 0.00003 0.00000 0.00020 0.00020 1.98648 A9 2.14130 -0.00003 0.00000 -0.00076 -0.00076 2.14053 A10 1.75507 0.00002 0.00000 0.00016 0.00016 1.75523 A11 1.49323 -0.00001 0.00000 -0.00048 -0.00048 1.49275 A12 1.27399 0.00002 0.00000 0.00102 0.00102 1.27501 A13 2.07604 0.00000 0.00000 0.00125 0.00125 2.07729 A14 2.07505 0.00001 0.00000 -0.00056 -0.00056 2.07448 A15 1.77819 0.00002 0.00000 -0.00090 -0.00090 1.77728 A16 1.98632 0.00000 0.00000 0.00026 0.00026 1.98658 A17 1.75606 -0.00002 0.00000 -0.00078 -0.00077 1.75529 A18 1.68350 -0.00002 0.00000 -0.00004 -0.00004 1.68347 A19 2.06232 0.00003 0.00000 0.00051 0.00051 2.06283 A20 2.06283 0.00000 0.00000 0.00016 0.00016 2.06298 A21 2.10374 -0.00004 0.00000 -0.00070 -0.00070 2.10303 A22 1.77808 0.00003 0.00000 -0.00084 -0.00084 1.77724 A23 1.68223 0.00007 0.00000 0.00074 0.00074 1.68297 A24 1.75664 -0.00007 0.00000 -0.00104 -0.00104 1.75560 A25 2.07600 -0.00007 0.00000 -0.00119 -0.00119 2.07481 A26 2.07566 0.00004 0.00000 0.00148 0.00148 2.07714 A27 1.98619 0.00001 0.00000 0.00034 0.00034 1.98653 A28 1.77762 -0.00002 0.00000 0.00021 0.00021 1.77782 A29 1.75567 -0.00002 0.00000 -0.00043 -0.00043 1.75523 A30 1.57924 -0.00003 0.00000 0.00076 0.00076 1.58000 A31 2.14123 -0.00003 0.00000 -0.00038 -0.00038 2.14085 A32 2.07717 -0.00001 0.00000 -0.00004 -0.00004 2.07713 A33 2.07428 0.00007 0.00000 0.00027 0.00027 2.07455 A34 1.98657 -0.00003 0.00000 0.00005 0.00005 1.98662 D1 2.87128 0.00002 0.00000 -0.00025 -0.00025 2.87103 D2 0.31549 0.00001 0.00000 -0.00021 -0.00021 0.31529 D3 -1.59188 0.00000 0.00000 -0.00072 -0.00072 -1.59259 D4 -1.17093 0.00001 0.00000 -0.00037 -0.00037 -1.17129 D5 -0.62493 0.00001 0.00000 0.00008 0.00008 -0.62485 D6 3.10247 0.00000 0.00000 0.00012 0.00012 3.10259 D7 1.19509 -0.00001 0.00000 -0.00038 -0.00038 1.19471 D8 1.61605 0.00000 0.00000 -0.00004 -0.00004 1.61601 D9 -0.31564 0.00002 0.00000 -0.00046 -0.00046 -0.31610 D10 -2.86936 0.00000 0.00000 -0.00228 -0.00228 -2.87164 D11 1.59306 0.00001 0.00000 -0.00148 -0.00148 1.59158 D12 -3.10267 0.00004 0.00000 -0.00076 -0.00076 -3.10343 D13 0.62680 0.00002 0.00000 -0.00259 -0.00258 0.62421 D14 -1.19397 0.00003 0.00000 -0.00178 -0.00178 -1.19575 D15 2.24439 0.00000 0.00000 -0.00016 -0.00016 2.24423 D16 -1.45392 -0.00001 0.00000 -0.00028 -0.00028 -1.45420 D17 0.30036 -0.00001 0.00000 -0.00120 -0.00120 0.29916 D18 -0.96037 -0.00003 0.00000 0.00171 0.00171 -0.95866 D19 -3.10565 0.00000 0.00000 0.00184 0.00184 -3.10380 D20 -3.10544 0.00000 0.00000 0.00155 0.00155 -3.10389 D21 1.03247 0.00002 0.00000 0.00168 0.00168 1.03415 D22 0.95721 0.00002 0.00000 0.00365 0.00365 0.96086 D23 -1.16183 0.00007 0.00000 0.00489 0.00489 -1.15694 D24 3.10138 0.00005 0.00000 0.00456 0.00456 3.10595 D25 3.10162 0.00002 0.00000 0.00439 0.00439 3.10602 D26 0.98258 0.00006 0.00000 0.00563 0.00563 0.98821 D27 -1.03739 0.00005 0.00000 0.00531 0.00531 -1.03208 D28 -1.16125 0.00001 0.00000 0.00449 0.00449 -1.15676 D29 3.00289 0.00005 0.00000 0.00573 0.00573 3.00862 D30 0.98292 0.00004 0.00000 0.00540 0.00541 0.98832 D31 1.59392 -0.00003 0.00000 -0.00221 -0.00221 1.59172 D32 -2.86974 0.00004 0.00000 -0.00226 -0.00226 -2.87200 D33 -0.31525 0.00002 0.00000 -0.00100 -0.00100 -0.31625 D34 -1.19344 -0.00001 0.00000 -0.00212 -0.00212 -1.19556 D35 0.62608 0.00007 0.00000 -0.00218 -0.00218 0.62390 D36 -3.10261 0.00004 0.00000 -0.00092 -0.00092 -3.10353 D37 -1.59243 0.00002 0.00000 -0.00022 -0.00022 -1.59265 D38 -1.17137 0.00001 0.00000 0.00010 0.00010 -1.17126 D39 0.31588 -0.00002 0.00000 -0.00063 -0.00063 0.31525 D40 2.87079 0.00004 0.00000 -0.00010 -0.00010 2.87069 D41 1.19483 0.00000 0.00000 -0.00023 -0.00023 1.19460 D42 1.61589 0.00000 0.00000 0.00009 0.00009 1.61598 D43 3.10314 -0.00003 0.00000 -0.00064 -0.00064 3.10250 D44 -0.62514 0.00002 0.00000 -0.00011 -0.00011 -0.62525 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007426 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-1.025904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927790 -3.419795 2.269130 2 1 0 -0.886454 -4.493854 2.222887 3 6 0 -2.148615 -2.799094 2.035969 4 1 0 -2.270117 -1.770270 2.320077 5 1 0 -3.051644 -3.379585 2.109003 6 6 0 0.259852 -2.710919 2.137885 7 1 0 1.193435 -3.223955 2.289402 8 1 0 0.281102 -1.676701 2.427582 9 6 0 -0.887819 -1.768240 -0.088625 10 1 0 -0.928039 -0.694133 -0.042429 11 6 0 0.332574 -2.389973 0.144435 12 1 0 0.452923 -3.419195 -0.138758 13 1 0 1.236080 -1.810371 0.070318 14 6 0 -2.076031 -2.475939 0.042837 15 1 0 -3.009091 -1.961687 -0.107799 16 1 0 -2.098606 -3.509890 -0.247620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389262 2.121367 0.000000 4 H 2.127293 3.056449 1.074225 0.000000 5 H 2.130262 2.437747 1.075995 1.801453 0.000000 6 C 1.389325 2.121344 2.412235 2.705321 3.378455 7 H 2.130342 2.437829 3.378466 3.756373 4.251760 8 H 2.127182 3.056376 2.704931 2.555197 3.756129 9 C 2.878931 3.573802 2.676970 2.777157 3.479675 10 H 3.573869 4.423942 3.200063 2.922444 4.043514 11 C 2.676450 3.198798 3.146678 3.448399 4.036309 12 H 2.775661 2.919964 3.447023 4.022409 4.163651 13 H 3.479562 4.042250 4.037018 4.166107 5.000325 14 C 2.676884 3.199952 2.020464 2.391958 2.457120 15 H 3.479610 4.043458 2.457114 2.545055 2.631816 16 H 2.777222 2.922482 2.392177 3.106246 2.545374 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074236 1.801510 0.000000 9 C 2.676405 3.479330 2.775978 0.000000 10 H 3.198794 4.042040 2.920346 1.075852 0.000000 11 C 2.020431 2.457131 2.392523 1.389326 2.121305 12 H 2.392077 2.546062 3.106752 2.127382 3.056517 13 H 2.457405 2.631420 2.546869 2.130255 2.437644 14 C 3.146553 4.036829 3.447008 1.389232 2.121317 15 H 4.036141 5.000111 4.163501 2.130160 2.437569 16 H 3.448379 4.166026 4.022474 2.127117 3.056274 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.075990 1.801489 0.000000 14 C 2.412278 2.705239 3.378433 0.000000 15 H 3.378428 3.756439 4.251600 1.075987 0.000000 16 H 2.705283 2.555461 3.756272 1.074211 1.801517 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 1.412396 0.000844 -0.277846 2 1 0 1.804091 0.001603 -1.279856 3 6 0 0.977783 -1.205751 0.256279 4 1 0 0.823776 -1.278037 1.316947 5 1 0 1.301715 -2.125094 -0.199398 6 6 0 0.976302 1.206483 0.257392 7 1 0 1.299717 2.126665 -0.196930 8 1 0 0.821726 1.277159 1.318096 9 6 0 -1.412413 -0.000484 0.277757 10 1 0 -1.804198 -0.000130 1.279736 11 6 0 -0.977464 1.205638 -0.257329 12 1 0 -0.822431 1.276798 -1.317933 13 1 0 -1.302038 2.125379 0.197075 14 6 0 -0.976584 -1.206640 -0.256289 15 1 0 -1.299698 -2.126219 0.199473 16 1 0 -0.822778 -1.278663 -1.316990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908407 4.0338797 2.4718590 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7632240623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000061 0.000611 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322319 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 0.000017632 0.000041823 0.000037425 2 1 -0.000007271 0.000003338 0.000002343 3 6 0.000004915 -0.000010455 -0.000009478 4 1 0.000005205 0.000004886 0.000021704 5 1 0.000011213 -0.000007354 0.000003824 6 6 -0.000039090 -0.000025559 -0.000019302 7 1 -0.000003408 -0.000012978 -0.000005027 8 1 0.000023690 0.000001899 0.000002157 9 6 0.000043740 -0.000022525 -0.000025627 10 1 0.000000870 -0.000004444 -0.000006684 11 6 -0.000039957 0.000037741 0.000042870 12 1 -0.000000003 0.000012096 -0.000039657 13 1 -0.000000804 0.000004436 0.000023910 14 6 0.000005397 0.000001872 -0.000022503 15 1 -0.000002111 -0.000002860 -0.000005667 16 1 -0.000020017 -0.000021915 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043740 RMS 0.000020195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044503 RMS 0.000011599 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05028 0.00579 0.00978 0.01257 0.01303 Eigenvalues --- 0.01486 0.01979 0.02199 0.02621 0.02750 Eigenvalues --- 0.02906 0.03443 0.03950 0.04569 0.05181 Eigenvalues --- 0.06010 0.06203 0.06790 0.07061 0.07145 Eigenvalues --- 0.07450 0.08060 0.08746 0.11590 0.13576 Eigenvalues --- 0.13820 0.13972 0.16281 0.31727 0.32398 Eigenvalues --- 0.36086 0.37317 0.38790 0.38997 0.39774 Eigenvalues --- 0.39820 0.40327 0.40354 0.40510 0.43268 Eigenvalues --- 0.48708 0.54178 Eigenvectors required to have negative eigenvalues: R12 R6 A31 D15 D43 1 0.55152 -0.41649 0.15977 0.15452 0.15059 A9 D40 R2 R14 D9 1 0.15049 -0.13694 0.13388 -0.13258 0.13149 RFO step: Lambda0=3.511212012D-09 Lambda=-3.42441445D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080380 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62532 -0.00002 0.00000 0.00003 0.00003 2.62536 R3 2.62544 -0.00004 0.00000 -0.00015 -0.00015 2.62529 R4 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R5 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R6 3.81812 0.00001 0.00000 0.00000 0.00000 3.81812 R7 4.52056 0.00001 0.00000 0.00017 0.00017 4.52073 R8 4.52015 0.00001 0.00000 0.00054 0.00054 4.52068 R9 4.80946 0.00001 0.00000 0.00122 0.00122 4.81067 R10 2.03331 0.00000 0.00000 0.00002 0.00002 2.03334 R11 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R12 3.81806 -0.00001 0.00000 0.00022 0.00022 3.81829 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62545 -0.00004 0.00000 -0.00015 -0.00015 2.62530 R15 2.62527 0.00002 0.00000 0.00011 0.00011 2.62538 R16 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R19 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 A1 2.06302 -0.00002 0.00000 -0.00024 -0.00024 2.06278 A2 2.06290 0.00000 0.00000 -0.00004 -0.00004 2.06286 A3 2.10293 0.00001 0.00000 0.00029 0.00029 2.10322 A4 2.07477 0.00000 0.00000 0.00009 0.00009 2.07486 A5 2.07724 -0.00001 0.00000 -0.00020 -0.00020 2.07704 A6 1.77772 0.00000 0.00000 -0.00022 -0.00022 1.77750 A7 1.57988 0.00001 0.00000 -0.00050 -0.00050 1.57939 A8 1.98648 0.00001 0.00000 0.00006 0.00006 1.98654 A9 2.14053 0.00000 0.00000 0.00034 0.00034 2.14088 A10 1.75523 0.00001 0.00000 0.00004 0.00004 1.75527 A11 1.49275 0.00000 0.00000 0.00020 0.00020 1.49296 A12 1.27501 0.00000 0.00000 -0.00046 -0.00046 1.27455 A13 2.07729 -0.00001 0.00000 -0.00021 -0.00021 2.07708 A14 2.07448 0.00001 0.00000 0.00032 0.00032 2.07480 A15 1.77728 0.00001 0.00000 0.00022 0.00022 1.77750 A16 1.98658 0.00000 0.00000 -0.00005 -0.00005 1.98653 A17 1.75529 0.00001 0.00000 -0.00008 -0.00008 1.75521 A18 1.68347 -0.00002 0.00000 -0.00026 -0.00026 1.68320 A19 2.06283 0.00001 0.00000 0.00004 0.00004 2.06287 A20 2.06298 0.00000 0.00000 -0.00018 -0.00018 2.06280 A21 2.10303 -0.00001 0.00000 0.00014 0.00014 2.10317 A22 1.77724 0.00002 0.00000 0.00037 0.00037 1.77761 A23 1.68297 0.00002 0.00000 0.00029 0.00029 1.68326 A24 1.75560 -0.00002 0.00000 -0.00036 -0.00036 1.75524 A25 2.07481 -0.00002 0.00000 -0.00015 -0.00015 2.07466 A26 2.07714 0.00001 0.00000 -0.00005 -0.00005 2.07709 A27 1.98653 0.00000 0.00000 0.00003 0.00003 1.98656 A28 1.77782 -0.00001 0.00000 -0.00027 -0.00027 1.77756 A29 1.75523 0.00000 0.00000 0.00011 0.00011 1.75534 A30 1.58000 -0.00001 0.00000 -0.00054 -0.00054 1.57946 A31 2.14085 -0.00001 0.00000 0.00006 0.00006 2.14091 A32 2.07713 0.00000 0.00000 -0.00010 -0.00010 2.07703 A33 2.07455 0.00002 0.00000 0.00025 0.00025 2.07480 A34 1.98662 -0.00001 0.00000 -0.00010 -0.00010 1.98652 D1 2.87103 0.00000 0.00000 0.00016 0.00016 2.87120 D2 0.31529 0.00000 0.00000 0.00024 0.00024 0.31552 D3 -1.59259 0.00000 0.00000 0.00043 0.00043 -1.59217 D4 -1.17129 0.00001 0.00000 0.00027 0.00027 -1.17102 D5 -0.62485 0.00000 0.00000 0.00017 0.00017 -0.62468 D6 3.10259 0.00000 0.00000 0.00024 0.00024 3.10283 D7 1.19471 -0.00001 0.00000 0.00043 0.00043 1.19514 D8 1.61601 0.00000 0.00000 0.00028 0.00028 1.61629 D9 -0.31610 0.00000 0.00000 0.00075 0.00075 -0.31535 D10 -2.87164 0.00000 0.00000 0.00065 0.00065 -2.87099 D11 1.59158 0.00001 0.00000 0.00072 0.00072 1.59229 D12 -3.10343 0.00001 0.00000 0.00078 0.00078 -3.10265 D13 0.62421 0.00001 0.00000 0.00069 0.00069 0.62490 D14 -1.19575 0.00002 0.00000 0.00075 0.00075 -1.19500 D15 2.24423 0.00000 0.00000 0.00007 0.00007 2.24430 D16 -1.45420 -0.00001 0.00000 -0.00008 -0.00008 -1.45429 D17 0.29916 -0.00001 0.00000 0.00042 0.00042 0.29958 D18 -0.95866 -0.00001 0.00000 -0.00096 -0.00096 -0.95962 D19 -3.10380 0.00000 0.00000 -0.00080 -0.00080 -3.10460 D20 -3.10389 0.00000 0.00000 -0.00068 -0.00068 -3.10456 D21 1.03415 0.00001 0.00000 -0.00051 -0.00051 1.03364 D22 0.96086 -0.00001 0.00000 -0.00147 -0.00147 0.95939 D23 -1.15694 0.00000 0.00000 -0.00150 -0.00150 -1.15844 D24 3.10595 0.00000 0.00000 -0.00153 -0.00153 3.10442 D25 3.10602 -0.00002 0.00000 -0.00165 -0.00165 3.10437 D26 0.98821 0.00000 0.00000 -0.00168 -0.00168 0.98654 D27 -1.03208 0.00000 0.00000 -0.00170 -0.00170 -1.03379 D28 -1.15676 -0.00002 0.00000 -0.00178 -0.00178 -1.15854 D29 3.00862 0.00000 0.00000 -0.00181 -0.00181 3.00681 D30 0.98832 -0.00001 0.00000 -0.00184 -0.00183 0.98649 D31 1.59172 0.00000 0.00000 0.00064 0.00064 1.59235 D32 -2.87200 0.00002 0.00000 0.00116 0.00116 -2.87084 D33 -0.31625 0.00001 0.00000 0.00085 0.00085 -0.31540 D34 -1.19556 0.00001 0.00000 0.00067 0.00067 -1.19489 D35 0.62390 0.00003 0.00000 0.00120 0.00120 0.62510 D36 -3.10353 0.00002 0.00000 0.00088 0.00088 -3.10265 D37 -1.59265 0.00001 0.00000 0.00039 0.00039 -1.59226 D38 -1.17126 0.00000 0.00000 0.00017 0.00017 -1.17110 D39 0.31525 0.00000 0.00000 0.00031 0.00031 0.31556 D40 2.87069 0.00001 0.00000 0.00037 0.00037 2.87106 D41 1.19460 0.00000 0.00000 0.00040 0.00040 1.19500 D42 1.61598 0.00000 0.00000 0.00018 0.00018 1.61616 D43 3.10250 -0.00001 0.00000 0.00032 0.00032 3.10282 D44 -0.62525 0.00001 0.00000 0.00038 0.00038 -0.62486 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002886 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-1.694680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928017 -3.419575 2.269224 2 1 0 -0.887321 -4.493665 2.223078 3 6 0 -2.148648 -2.798464 2.036036 4 1 0 -2.269814 -1.769497 2.319832 5 1 0 -3.051776 -3.378745 2.109469 6 6 0 0.260006 -2.711508 2.137926 7 1 0 1.193183 -3.225482 2.288854 8 1 0 0.282400 -1.677414 2.428008 9 6 0 -0.888019 -1.768366 -0.088725 10 1 0 -0.928888 -0.694279 -0.042700 11 6 0 0.332626 -2.389349 0.144546 12 1 0 0.453777 -3.418244 -0.139527 13 1 0 1.235735 -1.809026 0.071208 14 6 0 -2.076005 -2.476565 0.042704 15 1 0 -3.009196 -1.962704 -0.108452 16 1 0 -2.098283 -3.510718 -0.247187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389279 2.121235 0.000000 4 H 2.127379 3.056426 1.074241 0.000000 5 H 2.130150 2.437380 1.075992 1.801497 0.000000 6 C 1.389244 2.121249 2.412376 2.705636 3.378449 7 H 2.130151 2.437439 3.378475 3.756754 4.251510 8 H 2.127310 3.056389 2.705621 2.556165 3.756690 9 C 2.878891 3.573750 2.676732 2.776780 3.479543 10 H 3.573826 4.423891 3.199461 2.921598 4.042875 11 C 2.676722 3.199486 3.146717 3.448011 4.036583 12 H 2.776947 2.921810 3.448161 4.023029 4.165146 13 H 3.479506 4.042919 4.036531 4.164943 5.000127 14 C 2.676665 3.199327 2.020462 2.392242 2.457147 15 H 3.479529 4.042790 2.457207 2.545698 2.631759 16 H 2.776716 2.921442 2.392268 3.106583 2.545661 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074244 1.801501 0.000000 9 C 2.676836 3.479579 2.777066 0.000000 10 H 3.199657 4.043058 2.922014 1.075849 0.000000 11 C 2.020549 2.457180 2.392398 1.389248 2.121259 12 H 2.392449 2.545764 3.106782 2.127226 3.056324 13 H 2.457202 2.631751 2.545717 2.130155 2.437463 14 C 3.146761 4.036541 3.448245 1.389291 2.121253 15 H 4.036658 5.000167 4.165288 2.130152 2.437398 16 H 3.448047 4.164926 4.023098 2.127355 3.056408 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 H 1.075992 1.801513 0.000000 14 C 2.412361 2.705507 3.378468 0.000000 15 H 3.378433 3.756560 4.251510 1.075986 0.000000 16 H 2.705595 2.556003 3.756701 1.074247 1.801487 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 1.412374 -0.000297 -0.277723 2 1 0 1.804109 -0.000474 -1.279719 3 6 0 0.976805 -1.206374 0.256839 4 1 0 0.822481 -1.278188 1.317508 5 1 0 1.300374 -2.126024 -0.198468 6 6 0 0.977392 1.206002 0.256721 7 1 0 1.301236 2.125486 -0.198736 8 1 0 0.823320 1.277977 1.317420 9 6 0 -1.412430 0.000282 0.277702 10 1 0 -1.804270 0.000280 1.279656 11 6 0 -0.976837 1.206380 -0.256708 12 1 0 -0.822795 1.278170 -1.317423 13 1 0 -1.300336 2.126017 0.198676 14 6 0 -0.977276 -1.205980 -0.256810 15 1 0 -1.301282 -2.125492 0.198453 16 1 0 -0.823008 -1.277833 -1.317491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905865 4.0337799 2.4716795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7594261901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000018 0.000336 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322463 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 -0.000013936 0.000004138 0.000038980 2 1 0.000002902 0.000001372 -0.000000975 3 6 0.000007561 -0.000008293 -0.000032196 4 1 0.000006832 -0.000005709 0.000012057 5 1 -0.000001570 0.000002833 0.000000425 6 6 0.000001467 -0.000011462 -0.000013622 7 1 -0.000003757 0.000002111 0.000002425 8 1 -0.000002802 -0.000002429 -0.000007732 9 6 -0.000015397 0.000001527 -0.000015498 10 1 0.000001397 0.000000418 0.000004423 11 6 -0.000005345 0.000006625 -0.000013460 12 1 0.000008560 -0.000001512 0.000017629 13 1 -0.000000010 -0.000002134 -0.000002184 14 6 0.000016725 0.000005840 0.000011185 15 1 -0.000006332 -0.000000402 0.000002600 16 1 0.000003704 0.000007077 -0.000004057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038980 RMS 0.000010482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013093 RMS 0.000004747 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05081 0.00539 0.00964 0.01294 0.01317 Eigenvalues --- 0.01584 0.01982 0.02213 0.02618 0.02810 Eigenvalues --- 0.02893 0.03478 0.03979 0.04606 0.05380 Eigenvalues --- 0.06012 0.06202 0.06798 0.07059 0.07141 Eigenvalues --- 0.07453 0.07998 0.08771 0.11598 0.13583 Eigenvalues --- 0.13839 0.13975 0.16281 0.31727 0.32398 Eigenvalues --- 0.36085 0.37315 0.38790 0.38997 0.39774 Eigenvalues --- 0.39820 0.40327 0.40353 0.40511 0.43268 Eigenvalues --- 0.48711 0.54146 Eigenvectors required to have negative eigenvalues: R12 R6 A31 D15 A9 1 0.55068 -0.41679 0.15838 0.15626 0.15216 D43 D40 R2 D9 R14 1 0.14944 -0.13448 0.13367 0.13259 -0.13221 RFO step: Lambda0=4.804689459D-10 Lambda=-3.70923743D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009793 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62536 -0.00001 0.00000 -0.00003 -0.00003 2.62533 R3 2.62529 0.00000 0.00000 0.00007 0.00007 2.62536 R4 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81812 0.00000 0.00000 -0.00006 -0.00006 3.81806 R7 4.52073 0.00000 0.00000 -0.00009 -0.00009 4.52064 R8 4.52068 0.00000 0.00000 0.00009 0.00009 4.52077 R9 4.81067 0.00000 0.00000 0.00008 0.00008 4.81075 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 3.81829 0.00000 0.00000 -0.00023 -0.00023 3.81805 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62530 0.00000 0.00000 0.00006 0.00006 2.62535 R15 2.62538 -0.00001 0.00000 -0.00006 -0.00006 2.62532 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R17 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R18 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R19 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 A1 2.06278 0.00001 0.00000 0.00008 0.00008 2.06286 A2 2.06286 0.00000 0.00000 -0.00002 -0.00002 2.06284 A3 2.10322 -0.00001 0.00000 -0.00012 -0.00012 2.10310 A4 2.07486 -0.00001 0.00000 -0.00017 -0.00017 2.07469 A5 2.07704 0.00000 0.00000 0.00005 0.00005 2.07709 A6 1.77750 0.00001 0.00000 0.00013 0.00013 1.77763 A7 1.57939 0.00000 0.00000 0.00011 0.00011 1.57950 A8 1.98654 0.00000 0.00000 -0.00001 -0.00001 1.98653 A9 2.14088 0.00000 0.00000 0.00010 0.00010 2.14098 A10 1.75527 0.00000 0.00000 0.00000 0.00000 1.75527 A11 1.49296 0.00000 0.00000 0.00004 0.00004 1.49300 A12 1.27455 0.00000 0.00000 -0.00012 -0.00012 1.27443 A13 2.07708 0.00000 0.00000 -0.00006 -0.00006 2.07703 A14 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 A15 1.77750 0.00001 0.00000 0.00018 0.00018 1.77768 A16 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 A17 1.75521 0.00000 0.00000 0.00007 0.00007 1.75528 A18 1.68320 -0.00001 0.00000 -0.00010 -0.00010 1.68310 A19 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06282 A20 2.06280 0.00000 0.00000 0.00004 0.00004 2.06284 A21 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A22 1.77761 0.00000 0.00000 0.00000 0.00000 1.77761 A23 1.68326 -0.00001 0.00000 -0.00019 -0.00019 1.68307 A24 1.75524 0.00000 0.00000 0.00003 0.00003 1.75527 A25 2.07466 0.00001 0.00000 0.00018 0.00018 2.07484 A26 2.07709 0.00000 0.00000 -0.00004 -0.00004 2.07705 A27 1.98656 0.00000 0.00000 -0.00006 -0.00006 1.98650 A28 1.77756 0.00001 0.00000 0.00005 0.00005 1.77760 A29 1.75534 0.00000 0.00000 -0.00007 -0.00007 1.75527 A30 1.57946 0.00000 0.00000 0.00001 0.00001 1.57947 A31 2.14091 0.00000 0.00000 -0.00002 -0.00002 2.14089 A32 2.07703 0.00000 0.00000 0.00007 0.00007 2.07710 A33 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07475 A34 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 D1 2.87120 0.00000 0.00000 -0.00019 -0.00019 2.87100 D2 0.31552 0.00000 0.00000 0.00005 0.00005 0.31557 D3 -1.59217 0.00000 0.00000 -0.00007 -0.00007 -1.59224 D4 -1.17102 0.00000 0.00000 -0.00007 -0.00007 -1.17109 D5 -0.62468 -0.00001 0.00000 -0.00039 -0.00039 -0.62507 D6 3.10283 0.00000 0.00000 -0.00015 -0.00015 3.10268 D7 1.19514 -0.00001 0.00000 -0.00026 -0.00026 1.19488 D8 1.61629 -0.00001 0.00000 -0.00026 -0.00026 1.61603 D9 -0.31535 -0.00001 0.00000 -0.00017 -0.00017 -0.31553 D10 -2.87099 0.00000 0.00000 -0.00001 -0.00001 -2.87100 D11 1.59229 0.00000 0.00000 0.00000 0.00000 1.59230 D12 -3.10265 0.00000 0.00000 0.00000 0.00000 -3.10265 D13 0.62490 0.00000 0.00000 0.00016 0.00016 0.62506 D14 -1.19500 0.00000 0.00000 0.00018 0.00018 -1.19482 D15 2.24430 0.00001 0.00000 0.00021 0.00021 2.24452 D16 -1.45429 0.00000 0.00000 0.00001 0.00001 -1.45428 D17 0.29958 0.00001 0.00000 0.00012 0.00012 0.29970 D18 -0.95962 0.00000 0.00000 0.00003 0.00003 -0.95959 D19 -3.10460 0.00000 0.00000 -0.00003 -0.00003 -3.10463 D20 -3.10456 0.00000 0.00000 -0.00008 -0.00007 -3.10464 D21 1.03364 0.00000 0.00000 -0.00014 -0.00014 1.03350 D22 0.95939 0.00000 0.00000 0.00005 0.00005 0.95944 D23 -1.15844 0.00000 0.00000 -0.00008 -0.00008 -1.15852 D24 3.10442 0.00000 0.00000 0.00002 0.00002 3.10444 D25 3.10437 0.00000 0.00000 0.00007 0.00007 3.10444 D26 0.98654 0.00000 0.00000 -0.00006 -0.00006 0.98648 D27 -1.03379 0.00000 0.00000 0.00005 0.00005 -1.03374 D28 -1.15854 0.00000 0.00000 0.00005 0.00005 -1.15849 D29 3.00681 0.00000 0.00000 -0.00008 -0.00008 3.00673 D30 0.98649 0.00000 0.00000 0.00002 0.00002 0.98651 D31 1.59235 0.00000 0.00000 -0.00003 -0.00003 1.59233 D32 -2.87084 -0.00001 0.00000 -0.00019 -0.00019 -2.87103 D33 -0.31540 0.00000 0.00000 -0.00005 -0.00005 -0.31545 D34 -1.19489 0.00000 0.00000 0.00005 0.00005 -1.19484 D35 0.62510 -0.00001 0.00000 -0.00012 -0.00012 0.62498 D36 -3.10265 0.00000 0.00000 0.00002 0.00002 -3.10262 D37 -1.59226 0.00000 0.00000 0.00001 0.00001 -1.59225 D38 -1.17110 0.00000 0.00000 -0.00003 -0.00003 -1.17112 D39 0.31556 0.00000 0.00000 -0.00002 -0.00002 0.31554 D40 2.87106 0.00000 0.00000 0.00001 0.00001 2.87107 D41 1.19500 0.00000 0.00000 -0.00008 -0.00008 1.19492 D42 1.61616 -0.00001 0.00000 -0.00012 -0.00012 1.61604 D43 3.10282 0.00000 0.00000 -0.00011 -0.00011 3.10270 D44 -0.62486 -0.00001 0.00000 -0.00008 -0.00008 -0.62495 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.830616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R8 R(4,14) 2.3922 -DE/DX = 0.0 ! ! R9 R(4,15) 2.5457 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,13) 1.076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1888 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.193 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5055 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8809 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0054 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8431 -DE/DX = 0.0 ! ! A7 A(1,3,16) 90.4923 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8202 -DE/DX = 0.0 ! ! A9 A(4,3,16) 122.6632 -DE/DX = 0.0 ! ! A10 A(5,3,14) 100.5695 -DE/DX = 0.0 ! ! A11 A(5,3,16) 85.5402 -DE/DX = 0.0 ! ! A12 A(3,4,15) 73.0261 -DE/DX = 0.0 ! ! A13 A(1,6,7) 119.0082 -DE/DX = 0.0 ! ! A14 A(1,6,8) 118.8773 -DE/DX = 0.0 ! ! A15 A(1,6,11) 101.8434 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8199 -DE/DX = 0.0 ! ! A17 A(7,6,11) 100.5663 -DE/DX = 0.0 ! ! A18 A(8,6,11) 96.4405 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1937 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1895 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.503 -DE/DX = 0.0 ! ! A22 A(6,11,9) 101.8497 -DE/DX = 0.0 ! ! A23 A(6,11,12) 96.4437 -DE/DX = 0.0 ! ! A24 A(6,11,13) 100.5679 -DE/DX = 0.0 ! ! A25 A(9,11,12) 118.8691 -DE/DX = 0.0 ! ! A26 A(9,11,13) 119.0085 -DE/DX = 0.0 ! ! A27 A(12,11,13) 113.8215 -DE/DX = 0.0 ! ! A28 A(3,14,9) 101.8464 -DE/DX = 0.0 ! ! A29 A(3,14,15) 100.5737 -DE/DX = 0.0 ! ! A30 A(4,14,9) 90.4961 -DE/DX = 0.0 ! ! A31 A(4,14,16) 122.6649 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.005 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8772 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8192 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5074 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0782 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2245 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) -67.0946 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -35.7915 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 177.7793 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) 68.4766 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) 92.6065 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -18.0685 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -164.4955 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 91.2317 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -177.7687 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 35.8042 -DE/DX = 0.0 ! ! D14 D(3,1,6,11) -68.4686 -DE/DX = 0.0 ! ! D15 D(1,3,4,15) 128.5891 -DE/DX = 0.0 ! ! D16 D(5,3,4,15) -83.3246 -DE/DX = 0.0 ! ! D17 D(16,3,4,15) 17.1648 -DE/DX = 0.0 ! ! D18 D(1,3,14,9) -54.9822 -DE/DX = 0.0 ! ! D19 D(1,3,14,15) -177.8806 -DE/DX = 0.0 ! ! D20 D(5,3,14,9) -177.8784 -DE/DX = 0.0 ! ! D21 D(5,3,14,15) 59.2232 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9691 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -66.3737 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.8703 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8671 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5244 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.2316 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.3796 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 172.2776 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5216 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2352 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4872 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0712 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4621 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8155 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.7685 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2296 -DE/DX = 0.0 ! ! D38 D(10,9,14,4) -67.0989 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) 18.0802 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) 164.4998 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) 68.4686 -DE/DX = 0.0 ! ! D42 D(11,9,14,4) 92.5992 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) 177.7783 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) -35.802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928017 -3.419575 2.269224 2 1 0 -0.887321 -4.493665 2.223078 3 6 0 -2.148648 -2.798464 2.036036 4 1 0 -2.269814 -1.769497 2.319832 5 1 0 -3.051776 -3.378745 2.109469 6 6 0 0.260006 -2.711508 2.137926 7 1 0 1.193183 -3.225482 2.288854 8 1 0 0.282400 -1.677414 2.428008 9 6 0 -0.888019 -1.768366 -0.088725 10 1 0 -0.928888 -0.694279 -0.042700 11 6 0 0.332626 -2.389349 0.144546 12 1 0 0.453777 -3.418244 -0.139527 13 1 0 1.235735 -1.809026 0.071208 14 6 0 -2.076005 -2.476565 0.042704 15 1 0 -3.009196 -1.962704 -0.108452 16 1 0 -2.098283 -3.510718 -0.247187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389279 2.121235 0.000000 4 H 2.127379 3.056426 1.074241 0.000000 5 H 2.130150 2.437380 1.075992 1.801497 0.000000 6 C 1.389244 2.121249 2.412376 2.705636 3.378449 7 H 2.130151 2.437439 3.378475 3.756754 4.251510 8 H 2.127310 3.056389 2.705621 2.556165 3.756690 9 C 2.878891 3.573750 2.676732 2.776780 3.479543 10 H 3.573826 4.423891 3.199461 2.921598 4.042875 11 C 2.676722 3.199486 3.146717 3.448011 4.036583 12 H 2.776947 2.921810 3.448161 4.023029 4.165146 13 H 3.479506 4.042919 4.036531 4.164943 5.000127 14 C 2.676665 3.199327 2.020462 2.392242 2.457147 15 H 3.479529 4.042790 2.457207 2.545698 2.631759 16 H 2.776716 2.921442 2.392268 3.106583 2.545661 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074244 1.801501 0.000000 9 C 2.676836 3.479579 2.777066 0.000000 10 H 3.199657 4.043058 2.922014 1.075849 0.000000 11 C 2.020549 2.457180 2.392398 1.389248 2.121259 12 H 2.392449 2.545764 3.106782 2.127226 3.056324 13 H 2.457202 2.631751 2.545717 2.130155 2.437463 14 C 3.146761 4.036541 3.448245 1.389291 2.121253 15 H 4.036658 5.000167 4.165288 2.130152 2.437398 16 H 3.448047 4.164926 4.023098 2.127355 3.056408 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 H 1.075992 1.801513 0.000000 14 C 2.412361 2.705507 3.378468 0.000000 15 H 3.378433 3.756560 4.251510 1.075986 0.000000 16 H 2.705595 2.556003 3.756701 1.074247 1.801487 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 1.412374 -0.000297 -0.277723 2 1 0 1.804109 -0.000474 -1.279719 3 6 0 0.976805 -1.206374 0.256839 4 1 0 0.822481 -1.278188 1.317508 5 1 0 1.300374 -2.126024 -0.198468 6 6 0 0.977392 1.206002 0.256721 7 1 0 1.301236 2.125486 -0.198736 8 1 0 0.823320 1.277977 1.317420 9 6 0 -1.412430 0.000282 0.277702 10 1 0 -1.804270 0.000280 1.279656 11 6 0 -0.976837 1.206380 -0.256708 12 1 0 -0.822795 1.278170 -1.317423 13 1 0 -1.300336 2.126017 0.198676 14 6 0 -0.977276 -1.205980 -0.256810 15 1 0 -1.301282 -2.125492 0.198453 16 1 0 -0.823008 -1.277833 -1.317491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905865 4.0337799 2.4716795 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28105 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12133 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48855 1.61266 1.62746 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95836 2.00065 2.28238 2.30810 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303773 0.407692 0.438439 -0.049717 -0.044487 0.438473 2 H 0.407692 0.468714 -0.042378 0.002273 -0.002378 -0.042371 3 C 0.438439 -0.042378 5.373125 0.397082 0.387644 -0.112839 4 H -0.049717 0.002273 0.397082 0.474373 -0.024073 0.000557 5 H -0.044487 -0.002378 0.387644 -0.024073 0.471754 0.003385 6 C 0.438473 -0.042371 -0.112839 0.000557 0.003385 5.373077 7 H -0.044486 -0.002378 0.003385 -0.000042 -0.000062 0.387643 8 H -0.049728 0.002274 0.000554 0.001854 -0.000042 0.397088 9 C -0.052681 0.000010 -0.055815 -0.006386 0.001083 -0.055796 10 H 0.000010 0.000004 0.000216 0.000398 -0.000016 0.000217 11 C -0.055812 0.000217 -0.018448 0.000461 0.000187 0.093286 12 H -0.006387 0.000397 0.000460 -0.000005 -0.000011 -0.020991 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010545 14 C -0.055822 0.000216 0.093344 -0.021003 -0.010550 -0.018446 15 H 0.001083 -0.000016 -0.010548 -0.000563 -0.000292 0.000187 16 H -0.006389 0.000398 -0.021005 0.000959 -0.000563 0.000461 7 8 9 10 11 12 1 C -0.044486 -0.049728 -0.052681 0.000010 -0.055812 -0.006387 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 0.000397 3 C 0.003385 0.000554 -0.055815 0.000216 -0.018448 0.000460 4 H -0.000042 0.001854 -0.006386 0.000398 0.000461 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387643 0.397088 -0.055796 0.000217 0.093286 -0.020991 7 H 0.471755 -0.024076 0.001083 -0.000016 -0.010545 -0.000563 8 H -0.024076 0.474375 -0.006383 0.000397 -0.020990 0.000958 9 C 0.001083 -0.006383 5.303775 0.407691 0.438467 -0.049744 10 H -0.000016 0.000397 0.407691 0.468727 -0.042372 0.002274 11 C -0.010545 -0.020990 0.438467 -0.042372 5.373107 0.397090 12 H -0.000563 0.000958 -0.049744 0.002274 0.397090 0.474399 13 H -0.000292 -0.000563 -0.044483 -0.002378 0.387644 -0.024075 14 C 0.000187 0.000460 0.438442 -0.042378 -0.112848 0.000553 15 H 0.000000 -0.000011 -0.044484 -0.002378 0.003385 -0.000042 16 H -0.000011 -0.000005 -0.049723 0.002274 0.000556 0.001855 13 14 15 16 1 C 0.001083 -0.055822 0.001083 -0.006389 2 H -0.000016 0.000216 -0.000016 0.000398 3 C 0.000187 0.093344 -0.010548 -0.021005 4 H -0.000011 -0.021003 -0.000563 0.000959 5 H 0.000000 -0.010550 -0.000292 -0.000563 6 C -0.010545 -0.018446 0.000187 0.000461 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000563 0.000460 -0.000011 -0.000005 9 C -0.044483 0.438442 -0.044484 -0.049723 10 H -0.002378 -0.042378 -0.002378 0.002274 11 C 0.387644 -0.112848 0.003385 0.000556 12 H -0.024075 0.000553 -0.000042 0.001855 13 H 0.471754 0.003385 -0.000062 -0.000042 14 C 0.003385 5.373131 0.387643 0.397081 15 H -0.000062 0.387643 0.471757 -0.024075 16 H -0.000042 0.397081 -0.024075 0.474395 Mulliken charges: 1 1 C -0.225045 2 H 0.207340 3 C -0.433403 4 H 0.223842 5 H 0.218420 6 C -0.433386 7 H 0.218418 8 H 0.223838 9 C -0.225058 10 H 0.207330 11 C -0.433387 12 H 0.223829 13 H 0.218413 14 C -0.433398 15 H 0.218415 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017705 3 C 0.008859 6 C 0.008870 9 C -0.017728 11 C 0.008855 14 C 0.008849 Electronic spatial extent (au): = 569.8854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6418 ZZ= -36.8760 XY= 0.0019 XZ= -2.0250 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3225 ZZ= 2.0883 XY= 0.0019 XZ= -2.0250 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0004 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0006 XXZ= 0.0002 XZZ= 0.0002 YZZ= 0.0003 YYZ= 0.0004 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6365 YYYY= -308.2231 ZZZZ= -86.4994 XXXY= 0.0130 XXXZ= -13.2347 YYYX= 0.0041 YYYZ= 0.0031 ZZZX= -2.6536 ZZZY= 0.0009 XXYY= -111.4795 XXZZ= -73.4613 YYZZ= -68.8254 XXYZ= 0.0011 YYXZ= -4.0253 ZZXY= 0.0005 N-N= 2.317594261901D+02 E-N=-1.001859703077D+03 KE= 2.312266802772D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FTS|RHF|3-21G|C6H10|OC113|01-Mar-2016|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.9280166301,-3.4195752952, 2.2692235899|H,-0.8873209261,-4.4936651167,2.223077842|C,-2.1486477054 ,-2.798463572,2.0360358083|H,-2.2698144464,-1.7694973627,2.3198324994| H,-3.0517756478,-3.3787445055,2.109469099|C,0.2600064148,-2.7115077435 ,2.1379255269|H,1.1931828827,-3.2254819063,2.2888543205|H,0.2823998591 ,-1.6774135729,2.4280075807|C,-0.88801896,-1.7683664064,-0.0887250555| H,-0.9288877556,-0.6942794725,-0.0427000057|C,0.3326260374,-2.38934914 96,0.1445464105|H,0.4537769561,-3.4182436993,-0.1395269898|H,1.2357347 464,-1.8090263336,0.0712078553|C,-2.0760054474,-2.4765647368,0.0427040 059|H,-3.009196195,-1.962704132,-0.1084519341|H,-2.0982831427,-3.51071 80949,-0.2471866331||Version=EM64W-G09RevD.01|State=1-A|HF=-231.619322 5|RMSD=1.958e-009|RMSF=1.048e-005|Dipole=-0.0000222,-0.0000239,0.00003 59|Quadrupole=2.4604867,1.7536634,-4.21415,-0.0185593,0.2446823,1.0534 055|PG=C01 [X(C6H10)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 16:03:08 2016. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9280166301,-3.4195752952,2.2692235899 H,0,-0.8873209261,-4.4936651167,2.223077842 C,0,-2.1486477054,-2.798463572,2.0360358083 H,0,-2.2698144464,-1.7694973627,2.3198324994 H,0,-3.0517756478,-3.3787445055,2.109469099 C,0,0.2600064148,-2.7115077435,2.1379255269 H,0,1.1931828827,-3.2254819063,2.2888543205 H,0,0.2823998591,-1.6774135729,2.4280075807 C,0,-0.88801896,-1.7683664064,-0.0887250555 H,0,-0.9288877556,-0.6942794725,-0.0427000057 C,0,0.3326260374,-2.3893491496,0.1445464105 H,0,0.4537769561,-3.4182436993,-0.1395269898 H,0,1.2357347464,-1.8090263336,0.0712078553 C,0,-2.0760054474,-2.4765647368,0.0427040059 H,0,-3.009196195,-1.962704132,-0.1084519341 H,0,-2.0982831427,-3.5107180949,-0.2471866331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(3,16) 2.3923 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.3922 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.5457 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,11) 2.0205 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1888 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.193 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5055 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8809 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0054 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8431 calculate D2E/DX2 analytically ! ! A7 A(1,3,16) 90.4923 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8202 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 122.6632 calculate D2E/DX2 analytically ! ! A10 A(5,3,14) 100.5695 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 85.5402 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 73.0261 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 119.0082 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 118.8773 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 101.8434 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.8199 calculate D2E/DX2 analytically ! ! A17 A(7,6,11) 100.5663 calculate D2E/DX2 analytically ! ! A18 A(8,6,11) 96.4405 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.1937 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.1895 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.503 calculate D2E/DX2 analytically ! ! A22 A(6,11,9) 101.8497 calculate D2E/DX2 analytically ! ! A23 A(6,11,12) 96.4437 calculate D2E/DX2 analytically ! ! A24 A(6,11,13) 100.5679 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 118.8691 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 119.0085 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 113.8215 calculate D2E/DX2 analytically ! ! A28 A(3,14,9) 101.8464 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 100.5737 calculate D2E/DX2 analytically ! ! A30 A(4,14,9) 90.4961 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 122.6649 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.005 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 118.8772 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8192 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5074 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.0782 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2245 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,16) -67.0946 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -35.7915 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 177.7793 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) 68.4766 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,16) 92.6065 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -18.0685 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -164.4955 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 91.2317 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -177.7687 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 35.8042 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,11) -68.4686 calculate D2E/DX2 analytically ! ! D15 D(1,3,4,15) 128.5891 calculate D2E/DX2 analytically ! ! D16 D(5,3,4,15) -83.3246 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,15) 17.1648 calculate D2E/DX2 analytically ! ! D18 D(1,3,14,9) -54.9822 calculate D2E/DX2 analytically ! ! D19 D(1,3,14,15) -177.8806 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,9) -177.8784 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,15) 59.2232 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9691 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -66.3737 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 177.8703 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8671 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5244 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -59.2316 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.3796 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 172.2776 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5216 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2352 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.4872 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -18.0712 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4621 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 35.8155 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.7685 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2296 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,4) -67.0989 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 18.0802 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 164.4998 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) 68.4686 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,4) 92.5992 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 177.7783 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) -35.802 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928017 -3.419575 2.269224 2 1 0 -0.887321 -4.493665 2.223078 3 6 0 -2.148648 -2.798464 2.036036 4 1 0 -2.269814 -1.769497 2.319832 5 1 0 -3.051776 -3.378745 2.109469 6 6 0 0.260006 -2.711508 2.137926 7 1 0 1.193183 -3.225482 2.288854 8 1 0 0.282400 -1.677414 2.428008 9 6 0 -0.888019 -1.768366 -0.088725 10 1 0 -0.928888 -0.694279 -0.042700 11 6 0 0.332626 -2.389349 0.144546 12 1 0 0.453777 -3.418244 -0.139527 13 1 0 1.235735 -1.809026 0.071208 14 6 0 -2.076005 -2.476565 0.042704 15 1 0 -3.009196 -1.962704 -0.108452 16 1 0 -2.098283 -3.510718 -0.247187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389279 2.121235 0.000000 4 H 2.127379 3.056426 1.074241 0.000000 5 H 2.130150 2.437380 1.075992 1.801497 0.000000 6 C 1.389244 2.121249 2.412376 2.705636 3.378449 7 H 2.130151 2.437439 3.378475 3.756754 4.251510 8 H 2.127310 3.056389 2.705621 2.556165 3.756690 9 C 2.878891 3.573750 2.676732 2.776780 3.479543 10 H 3.573826 4.423891 3.199461 2.921598 4.042875 11 C 2.676722 3.199486 3.146717 3.448011 4.036583 12 H 2.776947 2.921810 3.448161 4.023029 4.165146 13 H 3.479506 4.042919 4.036531 4.164943 5.000127 14 C 2.676665 3.199327 2.020462 2.392242 2.457147 15 H 3.479529 4.042790 2.457207 2.545698 2.631759 16 H 2.776716 2.921442 2.392268 3.106583 2.545661 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074244 1.801501 0.000000 9 C 2.676836 3.479579 2.777066 0.000000 10 H 3.199657 4.043058 2.922014 1.075849 0.000000 11 C 2.020549 2.457180 2.392398 1.389248 2.121259 12 H 2.392449 2.545764 3.106782 2.127226 3.056324 13 H 2.457202 2.631751 2.545717 2.130155 2.437463 14 C 3.146761 4.036541 3.448245 1.389291 2.121253 15 H 4.036658 5.000167 4.165288 2.130152 2.437398 16 H 3.448047 4.164926 4.023098 2.127355 3.056408 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 H 1.075992 1.801513 0.000000 14 C 2.412361 2.705507 3.378468 0.000000 15 H 3.378433 3.756560 4.251510 1.075986 0.000000 16 H 2.705595 2.556003 3.756701 1.074247 1.801487 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 1.412374 -0.000297 -0.277723 2 1 0 1.804109 -0.000474 -1.279719 3 6 0 0.976805 -1.206374 0.256839 4 1 0 0.822481 -1.278188 1.317508 5 1 0 1.300374 -2.126024 -0.198468 6 6 0 0.977392 1.206002 0.256721 7 1 0 1.301236 2.125486 -0.198736 8 1 0 0.823320 1.277977 1.317420 9 6 0 -1.412430 0.000282 0.277702 10 1 0 -1.804270 0.000280 1.279656 11 6 0 -0.976837 1.206380 -0.256708 12 1 0 -0.822795 1.278170 -1.317423 13 1 0 -1.300336 2.126017 0.198676 14 6 0 -0.977276 -1.205980 -0.256810 15 1 0 -1.301282 -2.125492 0.198453 16 1 0 -0.823008 -1.277833 -1.317491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905865 4.0337799 2.4716795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7594261901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess HF321G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322463 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.16D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.14D-11 1.00D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.59D-12 3.69D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.89D-14 8.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28105 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12133 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48855 1.61266 1.62746 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95836 2.00065 2.28238 2.30810 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303773 0.407692 0.438439 -0.049717 -0.044487 0.438473 2 H 0.407692 0.468714 -0.042378 0.002273 -0.002378 -0.042371 3 C 0.438439 -0.042378 5.373125 0.397082 0.387644 -0.112839 4 H -0.049717 0.002273 0.397082 0.474373 -0.024073 0.000557 5 H -0.044487 -0.002378 0.387644 -0.024073 0.471754 0.003385 6 C 0.438473 -0.042371 -0.112839 0.000557 0.003385 5.373077 7 H -0.044486 -0.002378 0.003385 -0.000042 -0.000062 0.387643 8 H -0.049728 0.002274 0.000554 0.001854 -0.000042 0.397088 9 C -0.052681 0.000010 -0.055815 -0.006386 0.001083 -0.055796 10 H 0.000010 0.000004 0.000216 0.000398 -0.000016 0.000217 11 C -0.055812 0.000217 -0.018448 0.000461 0.000187 0.093286 12 H -0.006387 0.000397 0.000460 -0.000005 -0.000011 -0.020991 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010545 14 C -0.055822 0.000216 0.093344 -0.021003 -0.010550 -0.018446 15 H 0.001083 -0.000016 -0.010548 -0.000563 -0.000292 0.000187 16 H -0.006389 0.000398 -0.021005 0.000959 -0.000563 0.000461 7 8 9 10 11 12 1 C -0.044486 -0.049728 -0.052681 0.000010 -0.055812 -0.006387 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 0.000397 3 C 0.003385 0.000554 -0.055815 0.000216 -0.018448 0.000460 4 H -0.000042 0.001854 -0.006386 0.000398 0.000461 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387643 0.397088 -0.055796 0.000217 0.093286 -0.020991 7 H 0.471755 -0.024076 0.001083 -0.000016 -0.010545 -0.000563 8 H -0.024076 0.474375 -0.006383 0.000397 -0.020990 0.000958 9 C 0.001083 -0.006383 5.303775 0.407691 0.438468 -0.049744 10 H -0.000016 0.000397 0.407691 0.468727 -0.042372 0.002274 11 C -0.010545 -0.020990 0.438468 -0.042372 5.373107 0.397090 12 H -0.000563 0.000958 -0.049744 0.002274 0.397090 0.474399 13 H -0.000292 -0.000563 -0.044483 -0.002378 0.387644 -0.024075 14 C 0.000187 0.000460 0.438442 -0.042378 -0.112848 0.000553 15 H 0.000000 -0.000011 -0.044484 -0.002378 0.003385 -0.000042 16 H -0.000011 -0.000005 -0.049723 0.002274 0.000556 0.001855 13 14 15 16 1 C 0.001083 -0.055822 0.001083 -0.006389 2 H -0.000016 0.000216 -0.000016 0.000398 3 C 0.000187 0.093344 -0.010548 -0.021005 4 H -0.000011 -0.021003 -0.000563 0.000959 5 H 0.000000 -0.010550 -0.000292 -0.000563 6 C -0.010545 -0.018446 0.000187 0.000461 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000563 0.000460 -0.000011 -0.000005 9 C -0.044483 0.438442 -0.044484 -0.049723 10 H -0.002378 -0.042378 -0.002378 0.002274 11 C 0.387644 -0.112848 0.003385 0.000556 12 H -0.024075 0.000553 -0.000042 0.001855 13 H 0.471754 0.003385 -0.000062 -0.000042 14 C 0.003385 5.373131 0.387643 0.397081 15 H -0.000062 0.387643 0.471757 -0.024075 16 H -0.000042 0.397081 -0.024075 0.474395 Mulliken charges: 1 1 C -0.225045 2 H 0.207340 3 C -0.433403 4 H 0.223842 5 H 0.218420 6 C -0.433386 7 H 0.218418 8 H 0.223838 9 C -0.225058 10 H 0.207330 11 C -0.433387 12 H 0.223829 13 H 0.218413 14 C -0.433398 15 H 0.218415 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017705 3 C 0.008859 6 C 0.008870 9 C -0.017728 11 C 0.008855 14 C 0.008849 APT charges: 1 1 C -0.212452 2 H 0.027445 3 C 0.084172 4 H -0.009710 5 H 0.018026 6 C 0.084196 7 H 0.018034 8 H -0.009711 9 C -0.212484 10 H 0.027440 11 C 0.084228 12 H -0.009731 13 H 0.018029 14 C 0.084233 15 H 0.018015 16 H -0.009730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185006 3 C 0.092487 6 C 0.092519 9 C -0.185044 11 C 0.092526 14 C 0.092518 Electronic spatial extent (au): = 569.8854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6418 ZZ= -36.8760 XY= 0.0019 XZ= -2.0250 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3225 ZZ= 2.0883 XY= 0.0019 XZ= -2.0250 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0004 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0006 XXZ= 0.0002 XZZ= 0.0002 YZZ= 0.0003 YYZ= 0.0004 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6365 YYYY= -308.2231 ZZZZ= -86.4994 XXXY= 0.0130 XXXZ= -13.2347 YYYX= 0.0041 YYYZ= 0.0031 ZZZX= -2.6536 ZZZY= 0.0009 XXYY= -111.4795 XXZZ= -73.4613 YYZZ= -68.8254 XXYZ= 0.0011 YYXZ= -4.0253 ZZXY= 0.0005 N-N= 2.317594261901D+02 E-N=-1.001859703180D+03 KE= 2.312266803114D+02 Exact polarizability: 64.157 0.002 70.942 -5.800 0.002 49.766 Approx polarizability: 63.861 0.002 69.193 -7.397 0.002 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9320 -1.0482 0.0002 0.0006 0.0007 1.4427 Low frequencies --- 3.0571 209.5795 395.9936 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0447040 2.5575914 0.4527572 Diagonal vibrational hyperpolarizability: 0.0073623 -0.0053120 0.0014581 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9320 209.5795 395.9936 Red. masses -- 9.8866 2.2191 6.7662 Frc consts -- 3.8970 0.0574 0.6251 IR Inten -- 5.8524 1.5767 0.0000 Raman Activ -- 0.0000 0.0000 16.9334 Depolar (P) -- 0.3597 0.6356 0.3837 Depolar (U) -- 0.5291 0.7772 0.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 13 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1936 422.0315 497.0897 Red. masses -- 4.3762 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0005 6.3570 0.0000 Raman Activ -- 17.2214 0.0011 3.8817 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 5 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0824 574.8047 876.1824 Red. masses -- 1.5775 2.6368 1.6027 Frc consts -- 0.2592 0.5133 0.7249 IR Inten -- 1.2927 0.0000 171.5540 Raman Activ -- 0.0000 36.1999 0.0111 Depolar (P) -- 0.6531 0.7495 0.7212 Depolar (U) -- 0.7902 0.8568 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.31 0.00 -0.17 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 5 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 13 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.03 0.03 10 11 12 A A A Frequencies -- 876.6387 905.2201 909.6579 Red. masses -- 1.3915 1.1815 1.1447 Frc consts -- 0.6301 0.5704 0.5581 IR Inten -- 0.1962 30.2112 0.0000 Raman Activ -- 9.7391 0.0000 0.7402 Depolar (P) -- 0.7224 0.6541 0.7500 Depolar (U) -- 0.8388 0.7909 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 5 1 0.32 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.32 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.03 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 12 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 1 -0.30 0.02 -0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 14 6 -0.01 -0.03 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 15 1 -0.30 -0.02 -0.15 0.42 -0.02 0.17 0.21 0.11 0.26 16 1 0.13 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1679 1087.1663 1097.1260 Red. masses -- 1.2972 1.9466 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4817 0.0000 38.3980 Raman Activ -- 0.0000 36.3856 0.0000 Depolar (P) -- 0.5834 0.1282 0.1120 Depolar (U) -- 0.7369 0.2273 0.2014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 5 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 13 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4115 1135.3408 1137.2805 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0000 4.2934 2.7764 Raman Activ -- 3.5580 0.0000 0.0000 Depolar (P) -- 0.7500 0.7498 0.2274 Depolar (U) -- 0.8571 0.8570 0.3705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 4 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 5 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9060 1221.9645 1247.3254 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9818 12.5930 7.7128 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 5 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 13 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 16 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1183 1367.8436 1391.5352 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2698 1.6089 2.1358 IR Inten -- 6.2010 2.9406 0.0000 Raman Activ -- 0.0000 0.0000 23.8801 Depolar (P) -- 0.4822 0.2766 0.2107 Depolar (U) -- 0.6507 0.4334 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 5 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8792 1414.3953 1575.2228 Red. masses -- 1.3655 1.9619 1.4007 Frc consts -- 1.6038 2.3124 2.0477 IR Inten -- 0.0002 1.1727 4.9104 Raman Activ -- 26.1128 0.0043 0.0000 Depolar (P) -- 0.7500 0.7490 0.3406 Depolar (U) -- 0.8571 0.8565 0.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 4 1 0.08 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.08 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9568 1677.7092 1679.4447 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8904 2.3752 2.0326 IR Inten -- 0.0000 0.1981 11.5231 Raman Activ -- 18.3193 0.0004 0.0003 Depolar (P) -- 0.7500 0.7500 0.7481 Depolar (U) -- 0.8571 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 5 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 13 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6950 1731.9944 3299.1933 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4484 6.8006 IR Inten -- 0.0002 0.0000 19.0030 Raman Activ -- 18.7512 3.3330 0.0464 Depolar (P) -- 0.7470 0.7500 0.7437 Depolar (U) -- 0.8552 0.8571 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 5 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.31 -0.16 6 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.33 -0.17 8 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.05 0.01 0.27 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.26 13 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.33 -0.17 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.11 0.31 -0.16 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 34 35 36 A A A Frequencies -- 3299.6756 3303.9924 3306.0370 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0181 0.0018 42.1371 Raman Activ -- 48.6128 149.0755 0.0053 Depolar (P) -- 0.7500 0.2684 0.3069 Depolar (U) -- 0.8571 0.4232 0.4697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.05 -0.01 0.33 -0.04 -0.01 0.23 0.06 0.02 -0.34 5 1 0.11 -0.33 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.31 0.16 0.10 0.30 -0.15 0.11 0.31 -0.16 8 1 0.05 -0.01 -0.31 -0.04 0.01 0.23 -0.05 0.02 0.33 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.05 0.01 -0.31 0.04 0.01 -0.23 0.05 0.02 -0.33 13 1 -0.11 0.31 0.16 -0.10 0.30 0.15 -0.11 0.31 0.16 14 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.11 0.33 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.33 0.04 -0.01 -0.23 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8827 3319.4614 3372.4885 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4693 IR Inten -- 26.5575 0.0000 6.2477 Raman Activ -- 0.0001 319.9950 0.0004 Depolar (P) -- 0.1408 0.1415 0.7301 Depolar (U) -- 0.2469 0.2480 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 5 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 13 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.1193 3378.4758 3382.9950 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0001 0.0002 43.2842 Raman Activ -- 124.8414 93.2673 0.0005 Depolar (P) -- 0.6433 0.7499 0.6531 Depolar (U) -- 0.7830 0.8571 0.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.06 0.03 -0.34 -0.06 -0.03 0.38 -0.06 -0.03 0.36 5 1 0.09 -0.28 -0.13 -0.10 0.28 0.14 -0.09 0.27 0.13 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.10 0.29 -0.14 0.09 0.27 -0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.36 0.05 -0.03 -0.37 -0.06 0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.06 -0.03 0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 13 1 -0.09 0.28 0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.10 -0.29 0.14 -0.09 -0.27 0.13 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.36 -0.05 0.03 0.36 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13957 447.40696 730.16796 X 0.99990 0.00013 -0.01382 Y -0.00013 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59059 4.03378 2.47168 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.8 (Joules/Mol) 95.77170 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.75 603.13 607.21 715.20 (Kelvin) 759.79 827.01 1260.63 1261.29 1302.41 1308.79 1466.35 1564.19 1578.52 1593.32 1633.50 1636.29 1676.04 1758.13 1794.62 1823.10 1968.02 2002.11 2031.38 2035.00 2266.39 2310.61 2413.85 2416.34 2418.14 2491.95 4746.80 4747.49 4753.70 4756.64 4772.25 4775.96 4852.25 4860.35 4860.87 4867.37 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814092D-57 -57.089326 -131.453032 Total V=0 0.129340D+14 13.111733 30.190881 Vib (Bot) 0.217117D-69 -69.663306 -160.405690 Vib (Bot) 1 0.947849D+00 -0.023261 -0.053560 Vib (Bot) 2 0.451415D+00 -0.345424 -0.795368 Vib (Bot) 3 0.419132D+00 -0.377649 -0.869569 Vib (Bot) 4 0.415411D+00 -0.381522 -0.878487 Vib (Bot) 5 0.331484D+00 -0.479538 -1.104176 Vib (Bot) 6 0.303389D+00 -0.518000 -1.192739 Vib (Bot) 7 0.266481D+00 -0.574335 -1.322454 Vib (V=0) 0.344948D+01 0.537753 1.238222 Vib (V=0) 1 0.157164D+01 0.196354 0.452121 Vib (V=0) 2 0.117363D+01 0.069531 0.160100 Vib (V=0) 3 0.115244D+01 0.061617 0.141877 Vib (V=0) 4 0.115005D+01 0.060717 0.139806 Vib (V=0) 5 0.109990D+01 0.041354 0.095220 Vib (V=0) 6 0.108485D+01 0.035368 0.081438 Vib (V=0) 7 0.106658D+01 0.027993 0.064456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108183 11.762025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013933 0.000004140 0.000038982 2 1 0.000002902 0.000001370 -0.000000975 3 6 0.000007559 -0.000008291 -0.000032200 4 1 0.000006832 -0.000005709 0.000012058 5 1 -0.000001571 0.000002832 0.000000425 6 6 0.000001467 -0.000011460 -0.000013622 7 1 -0.000003757 0.000002110 0.000002425 8 1 -0.000002803 -0.000002430 -0.000007732 9 6 -0.000015394 0.000001528 -0.000015495 10 1 0.000001397 0.000000415 0.000004423 11 6 -0.000005345 0.000006627 -0.000013464 12 1 0.000008561 -0.000001512 0.000017630 13 1 -0.000000011 -0.000002135 -0.000002184 14 6 0.000016725 0.000005842 0.000011187 15 1 -0.000006333 -0.000000402 0.000002600 16 1 0.000003703 0.000007075 -0.000004057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038982 RMS 0.000010482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013092 RMS 0.000004747 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 --- -0.06237 0.00600 0.00965 0.01193 0.01323 Eigenvalues --- 0.01574 0.01931 0.02571 0.02660 0.03265 Eigenvalues --- 0.03457 0.03676 0.04931 0.05374 0.06029 Eigenvalues --- 0.06325 0.06663 0.06823 0.07272 0.08296 Eigenvalues --- 0.08637 0.09164 0.09745 0.12592 0.13758 Eigenvalues --- 0.14176 0.16949 0.17205 0.29883 0.33970 Eigenvalues --- 0.36125 0.37537 0.38733 0.38942 0.39178 Eigenvalues --- 0.39196 0.39389 0.39669 0.39825 0.45606 Eigenvalues --- 0.51534 0.54439 Eigenvectors required to have negative eigenvalues: R12 R6 D15 A31 A9 1 0.55827 -0.40198 0.15232 0.14886 0.14409 R14 R3 R15 R2 D43 1 -0.14407 -0.14381 0.14022 0.13910 0.13603 Angle between quadratic step and forces= 50.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010072 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R3 2.62529 0.00000 0.00000 0.00005 0.00005 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81812 0.00000 0.00000 -0.00006 -0.00006 3.81806 R7 4.52073 0.00000 0.00000 -0.00003 -0.00003 4.52070 R8 4.52068 0.00000 0.00000 0.00002 0.00002 4.52070 R9 4.81067 0.00000 0.00000 -0.00007 -0.00007 4.81060 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 3.81829 0.00000 0.00000 -0.00022 -0.00022 3.81806 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62530 0.00000 0.00000 0.00004 0.00004 2.62534 R15 2.62538 -0.00001 0.00000 -0.00004 -0.00004 2.62534 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06278 0.00001 0.00000 0.00004 0.00004 2.06283 A2 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A3 2.10322 -0.00001 0.00000 -0.00008 -0.00008 2.10314 A4 2.07486 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A5 2.07704 0.00000 0.00000 0.00004 0.00004 2.07707 A6 1.77750 0.00001 0.00000 0.00012 0.00012 1.77762 A7 1.57939 0.00000 0.00000 0.00015 0.00015 1.57954 A8 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 A9 2.14088 0.00000 0.00000 0.00004 0.00004 2.14092 A10 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A11 1.49296 0.00000 0.00000 0.00002 0.00002 1.49297 A12 1.27455 0.00000 0.00000 -0.00004 -0.00004 1.27451 A13 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A14 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A15 1.77750 0.00001 0.00000 0.00012 0.00012 1.77762 A16 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A17 1.75521 0.00000 0.00000 0.00007 0.00007 1.75528 A18 1.68320 -0.00001 0.00000 -0.00004 -0.00004 1.68316 A19 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A20 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A21 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A22 1.77761 0.00000 0.00000 0.00001 0.00001 1.77762 A23 1.68326 -0.00001 0.00000 -0.00010 -0.00010 1.68316 A24 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A25 2.07466 0.00001 0.00000 0.00009 0.00009 2.07474 A26 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A27 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A28 1.77756 0.00001 0.00000 0.00007 0.00007 1.77762 A29 1.75534 0.00000 0.00000 -0.00006 -0.00006 1.75528 A30 1.57946 0.00000 0.00000 0.00008 0.00008 1.57954 A31 2.14091 0.00000 0.00000 0.00001 0.00001 2.14092 A32 2.07703 0.00000 0.00000 0.00005 0.00005 2.07707 A33 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A34 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 2.87120 0.00000 0.00000 -0.00016 -0.00016 2.87103 D2 0.31552 0.00000 0.00000 0.00004 0.00004 0.31556 D3 -1.59217 0.00000 0.00000 -0.00008 -0.00008 -1.59224 D4 -1.17102 0.00000 0.00000 -0.00006 -0.00006 -1.17108 D5 -0.62468 -0.00001 0.00000 -0.00035 -0.00035 -0.62503 D6 3.10283 0.00000 0.00000 -0.00015 -0.00015 3.10268 D7 1.19514 -0.00001 0.00000 -0.00027 -0.00027 1.19487 D8 1.61629 -0.00001 0.00000 -0.00025 -0.00025 1.61604 D9 -0.31535 -0.00001 0.00000 -0.00021 -0.00021 -0.31556 D10 -2.87099 0.00000 0.00000 -0.00005 -0.00005 -2.87103 D11 1.59229 0.00000 0.00000 -0.00005 -0.00005 1.59224 D12 -3.10265 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D13 0.62490 0.00000 0.00000 0.00013 0.00013 0.62503 D14 -1.19500 0.00000 0.00000 0.00013 0.00013 -1.19487 D15 2.24430 0.00001 0.00000 0.00016 0.00016 2.24446 D16 -1.45429 0.00000 0.00000 -0.00001 -0.00001 -1.45430 D17 0.29958 0.00001 0.00000 0.00001 0.00001 0.29960 D18 -0.95962 0.00000 0.00000 0.00012 0.00012 -0.95950 D19 -3.10460 0.00000 0.00000 0.00007 0.00007 -3.10453 D20 -3.10456 0.00000 0.00000 0.00003 0.00003 -3.10453 D21 1.03364 0.00000 0.00000 -0.00002 -0.00002 1.03362 D22 0.95939 0.00000 0.00000 0.00011 0.00011 0.95950 D23 -1.15844 0.00000 0.00000 0.00005 0.00005 -1.15839 D24 3.10442 0.00000 0.00000 0.00011 0.00011 3.10453 D25 3.10437 0.00000 0.00000 0.00017 0.00017 3.10453 D26 0.98654 0.00000 0.00000 0.00010 0.00010 0.98664 D27 -1.03379 0.00000 0.00000 0.00017 0.00017 -1.03362 D28 -1.15854 0.00000 0.00000 0.00015 0.00015 -1.15839 D29 3.00681 0.00000 0.00000 0.00009 0.00009 3.00690 D30 0.98649 0.00000 0.00000 0.00015 0.00015 0.98664 D31 1.59235 0.00000 0.00000 -0.00011 -0.00011 1.59224 D32 -2.87084 -0.00001 0.00000 -0.00019 -0.00019 -2.87103 D33 -0.31540 0.00000 0.00000 -0.00016 -0.00016 -0.31556 D34 -1.19489 0.00000 0.00000 0.00001 0.00001 -1.19487 D35 0.62510 -0.00001 0.00000 -0.00007 -0.00007 0.62503 D36 -3.10265 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D37 -1.59226 0.00000 0.00000 0.00001 0.00001 -1.59224 D38 -1.17110 0.00000 0.00000 0.00002 0.00002 -1.17108 D39 0.31556 0.00000 0.00000 0.00001 0.00001 0.31556 D40 2.87106 0.00000 0.00000 -0.00003 -0.00003 2.87103 D41 1.19500 0.00000 0.00000 -0.00013 -0.00013 1.19487 D42 1.61616 -0.00001 0.00000 -0.00012 -0.00012 1.61604 D43 3.10282 0.00000 0.00000 -0.00013 -0.00013 3.10268 D44 -0.62486 -0.00001 0.00000 -0.00017 -0.00017 -0.62503 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.440698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R8 R(4,14) 2.3922 -DE/DX = 0.0 ! ! R9 R(4,15) 2.5457 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,13) 1.076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1888 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.193 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5055 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8809 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0054 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8431 -DE/DX = 0.0 ! ! A7 A(1,3,16) 90.4923 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8202 -DE/DX = 0.0 ! ! A9 A(4,3,16) 122.6632 -DE/DX = 0.0 ! ! A10 A(5,3,14) 100.5695 -DE/DX = 0.0 ! ! A11 A(5,3,16) 85.5402 -DE/DX = 0.0 ! ! A12 A(3,4,15) 73.0261 -DE/DX = 0.0 ! ! A13 A(1,6,7) 119.0082 -DE/DX = 0.0 ! ! A14 A(1,6,8) 118.8773 -DE/DX = 0.0 ! ! A15 A(1,6,11) 101.8434 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8199 -DE/DX = 0.0 ! ! A17 A(7,6,11) 100.5663 -DE/DX = 0.0 ! ! A18 A(8,6,11) 96.4405 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1937 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1895 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.503 -DE/DX = 0.0 ! ! A22 A(6,11,9) 101.8497 -DE/DX = 0.0 ! ! A23 A(6,11,12) 96.4437 -DE/DX = 0.0 ! ! A24 A(6,11,13) 100.5679 -DE/DX = 0.0 ! ! A25 A(9,11,12) 118.8691 -DE/DX = 0.0 ! ! A26 A(9,11,13) 119.0085 -DE/DX = 0.0 ! ! A27 A(12,11,13) 113.8215 -DE/DX = 0.0 ! ! A28 A(3,14,9) 101.8464 -DE/DX = 0.0 ! ! A29 A(3,14,15) 100.5737 -DE/DX = 0.0 ! ! A30 A(4,14,9) 90.4961 -DE/DX = 0.0 ! ! A31 A(4,14,16) 122.6649 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.005 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8772 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8192 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5074 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0782 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2245 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) -67.0946 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -35.7915 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 177.7793 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) 68.4766 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) 92.6065 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -18.0685 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -164.4955 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 91.2317 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -177.7687 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 35.8042 -DE/DX = 0.0 ! ! D14 D(3,1,6,11) -68.4686 -DE/DX = 0.0 ! ! D15 D(1,3,4,15) 128.5891 -DE/DX = 0.0 ! ! D16 D(5,3,4,15) -83.3246 -DE/DX = 0.0 ! ! D17 D(16,3,4,15) 17.1648 -DE/DX = 0.0 ! ! D18 D(1,3,14,9) -54.9822 -DE/DX = 0.0 ! ! D19 D(1,3,14,15) -177.8806 -DE/DX = 0.0 ! ! D20 D(5,3,14,9) -177.8784 -DE/DX = 0.0 ! ! D21 D(5,3,14,15) 59.2232 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9691 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -66.3737 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.8703 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8671 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5244 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.2316 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.3796 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 172.2776 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5216 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2352 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4872 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0712 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4621 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8155 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.7685 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2296 -DE/DX = 0.0 ! ! D38 D(10,9,14,4) -67.0989 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) 18.0802 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) 164.4998 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) 68.4686 -DE/DX = 0.0 ! ! D42 D(11,9,14,4) 92.5992 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) 177.7783 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) -35.802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RHF|3-21G|C6H10|OC113|01-Mar-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.9280166301,-3.4195752952,2.2692235899|H,-0. 8873209261,-4.4936651167,2.223077842|C,-2.1486477054,-2.798463572,2.03 60358083|H,-2.2698144464,-1.7694973627,2.3198324994|H,-3.0517756478,-3 .3787445055,2.109469099|C,0.2600064148,-2.7115077435,2.1379255269|H,1. 1931828827,-3.2254819063,2.2888543205|H,0.2823998591,-1.6774135729,2.4 280075807|C,-0.88801896,-1.7683664064,-0.0887250555|H,-0.9288877556,-0 .6942794725,-0.0427000057|C,0.3326260374,-2.3893491496,0.1445464105|H, 0.4537769561,-3.4182436993,-0.1395269898|H,1.2357347464,-1.8090263336, 0.0712078553|C,-2.0760054474,-2.4765647368,0.0427040059|H,-3.009196195 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 16:03:13 2016.