Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2688. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -1.33031 -0.02178 -0.34068 H -2.06114 0.11074 -1.14085 C -1.00453 0.99587 0.47367 H -1.43087 1.98323 0.37134 H -0.38237 0.89172 1.35251 C -0.64608 -1.3059 -0.31228 H -0.90546 -2.0038 -1.10923 C 0.36578 -1.5684 0.54 H 0.53329 -1.00359 1.45163 H 0.92786 -2.49299 0.49836 C 1.05547 1.35263 -0.23776 H 0.56508 1.7732 -1.10438 H 1.16169 2.04752 0.58215 C 1.56714 0.11076 -0.21972 H 2.19372 -0.24806 0.5889 H 1.58571 -0.51918 -1.10214 Add virtual bond connecting atoms H13 and H5 Dist= 3.92D+00. Add virtual bond connecting atoms H15 and H9 Dist= 3.81D+00. The following ModRedundant input section has been read: B 9 15 B B 5 13 B GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3435 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4553 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0803 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0818 calculate D2E/DX2 analytically ! ! R6 R(5,13) 2.0769 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3488 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(9,15) 2.018 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0809 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3433 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9734 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.8574 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.8564 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.6278 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.9844 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.0729 calculate D2E/DX2 analytically ! ! A7 A(3,5,13) 94.1668 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 116.0117 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 122.4648 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 121.0393 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 123.0403 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 122.0937 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 113.3598 calculate D2E/DX2 analytically ! ! A14 A(8,9,15) 87.8644 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.762 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 122.9081 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 123.1742 calculate D2E/DX2 analytically ! ! A18 A(5,13,11) 81.3968 calculate D2E/DX2 analytically ! ! A19 A(11,14,15) 122.4244 calculate D2E/DX2 analytically ! ! A20 A(11,14,16) 122.1863 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 113.8796 calculate D2E/DX2 analytically ! ! A22 A(9,15,14) 88.1225 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.881 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 172.2239 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 172.4273 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -14.4679 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 1.7378 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 173.8235 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -171.8877 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.198 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,13) 114.0001 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,13) -72.3093 calculate D2E/DX2 analytically ! ! D11 D(3,5,13,11) -52.4874 calculate D2E/DX2 analytically ! ! D12 D(1,6,8,9) 20.4125 calculate D2E/DX2 analytically ! ! D13 D(1,6,8,10) -174.5239 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) -167.8914 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,10) -2.8278 calculate D2E/DX2 analytically ! ! D16 D(6,8,9,15) -110.5894 calculate D2E/DX2 analytically ! ! D17 D(10,8,9,15) 83.1706 calculate D2E/DX2 analytically ! ! D18 D(8,9,15,14) 56.9526 calculate D2E/DX2 analytically ! ! D19 D(12,11,13,5) 105.1762 calculate D2E/DX2 analytically ! ! D20 D(14,11,13,5) -79.2452 calculate D2E/DX2 analytically ! ! D21 D(12,11,14,15) 169.9209 calculate D2E/DX2 analytically ! ! D22 D(12,11,14,16) 4.7991 calculate D2E/DX2 analytically ! ! D23 D(13,11,14,15) -5.2583 calculate D2E/DX2 analytically ! ! D24 D(13,11,14,16) -170.3801 calculate D2E/DX2 analytically ! ! D25 D(11,14,15,9) 93.8076 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,9) -99.9402 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330310 -0.021780 -0.340680 2 1 0 -2.061140 0.110740 -1.140850 3 6 0 -1.004530 0.995870 0.473670 4 1 0 -1.430870 1.983230 0.371340 5 1 0 -0.382370 0.891720 1.352510 6 6 0 -0.646080 -1.305900 -0.312280 7 1 0 -0.905460 -2.003800 -1.109230 8 6 0 0.365780 -1.568400 0.540000 9 1 0 0.533290 -1.003590 1.451630 10 1 0 0.927860 -2.492990 0.498360 11 6 0 1.055470 1.352630 -0.237760 12 1 0 0.565080 1.773200 -1.104380 13 1 0 1.161690 2.047520 0.582150 14 6 0 1.567140 0.110760 -0.219720 15 1 0 2.193720 -0.248060 0.588900 16 1 0 1.585710 -0.519180 -1.102140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091763 0.000000 3 C 1.343469 2.122865 0.000000 4 H 2.130059 2.488007 1.080332 0.000000 5 H 2.144753 3.105647 1.081799 1.803730 0.000000 6 C 1.455315 2.166978 2.458526 3.449871 2.769585 7 H 2.167849 2.409953 3.393141 4.285388 3.836382 8 C 2.458526 3.396279 2.908200 3.983776 2.696682 9 H 2.765742 3.833243 2.705390 3.734440 2.107239 10 H 3.451116 4.289585 3.988344 5.061253 3.728611 11 C 2.755275 3.474352 2.208395 2.636389 2.192893 12 H 2.719870 3.108397 2.357575 2.491120 2.776865 13 H 3.368038 4.135998 2.410445 2.601911 2.076885 14 C 2.903001 3.743380 2.806723 3.583791 2.623432 15 H 3.651590 4.607017 3.433576 4.261882 2.918636 16 H 3.054570 3.701056 3.389380 4.187237 3.448084 6 7 8 9 10 6 C 0.000000 7 H 1.090629 0.000000 8 C 1.348758 2.127342 0.000000 9 H 2.143288 3.102970 1.085421 0.000000 10 H 2.131574 2.486909 1.082836 1.811828 0.000000 11 C 3.157310 3.983758 3.100484 2.945927 3.917518 12 H 3.402233 4.053177 3.729611 3.774223 4.571735 13 H 3.913242 4.852532 3.702719 3.234216 4.547299 14 C 2.629417 3.372883 2.200004 2.259211 2.775578 15 H 3.161584 3.946034 2.255450 2.017958 2.578819 16 H 2.494733 2.900013 2.299068 2.804279 2.624937 11 12 13 14 15 11 C 0.000000 12 H 1.080922 0.000000 13 H 1.080003 1.809856 0.000000 14 C 1.343269 2.133179 2.135047 0.000000 15 H 2.131006 3.099219 2.516907 1.084076 0.000000 16 H 2.128845 2.509322 3.099125 1.084359 1.817360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469243 1.310955 -0.276022 2 1 0 -0.604188 2.077997 -1.041125 3 6 0 0.595558 1.331074 0.542943 4 1 0 1.366027 2.085596 0.478208 5 1 0 0.718022 0.671827 1.391875 6 6 0 -1.424712 0.213528 -0.302012 7 1 0 -2.167167 0.244566 -1.100304 8 6 0 -1.311036 -0.864541 0.500479 9 1 0 -0.725988 -0.862699 1.414730 10 1 0 -1.974057 -1.716554 0.416743 11 6 0 1.665786 -0.430456 -0.249922 12 1 0 1.885899 0.218006 -1.086247 13 1 0 2.350713 -0.320730 0.577871 14 6 0 0.688232 -1.351311 -0.277981 15 1 0 0.574554 -2.102113 0.495708 16 1 0 0.108672 -1.551386 -1.172361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4060807 3.7955200 2.4306327 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2085105184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.114612636903 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=7.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.76D-04 Max=3.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.51D-05 Max=6.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=8.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.73D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.10D-07 Max=3.28D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.65D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.16D-08 Max=6.63D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=6.56D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.06694 -0.95845 -0.94170 -0.80523 -0.75448 Alpha occ. eigenvalues -- -0.66229 -0.62218 -0.59149 -0.53943 -0.51893 Alpha occ. eigenvalues -- -0.51042 -0.46294 -0.45151 -0.43876 -0.42671 Alpha occ. eigenvalues -- -0.33886 -0.33626 Alpha virt. eigenvalues -- 0.01649 0.04269 0.09001 0.17193 0.19440 Alpha virt. eigenvalues -- 0.20891 0.21577 0.21678 0.21965 0.22067 Alpha virt. eigenvalues -- 0.22820 0.23441 0.23801 0.23846 0.24673 Alpha virt. eigenvalues -- 0.24740 0.24854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150199 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.281646 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860297 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844360 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125202 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864247 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.298416 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843878 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858304 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.306407 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851953 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861146 0.000000 0.000000 0.000000 14 C 0.000000 4.279560 0.000000 0.000000 15 H 0.000000 0.000000 0.859842 0.000000 16 H 0.000000 0.000000 0.000000 0.852049 Mulliken charges: 1 1 C -0.150199 2 H 0.137509 3 C -0.281646 4 H 0.139703 5 H 0.155640 6 C -0.125202 7 H 0.135753 8 C -0.298416 9 H 0.156122 10 H 0.141696 11 C -0.306407 12 H 0.148047 13 H 0.138854 14 C -0.279560 15 H 0.140158 16 H 0.147951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012691 3 C 0.013697 6 C 0.010551 8 C -0.000599 11 C -0.019506 14 C 0.008548 APT charges: 1 1 C -0.150199 2 H 0.137509 3 C -0.281646 4 H 0.139703 5 H 0.155640 6 C -0.125202 7 H 0.135753 8 C -0.298416 9 H 0.156122 10 H 0.141696 11 C -0.306407 12 H 0.148047 13 H 0.138854 14 C -0.279560 15 H 0.140158 16 H 0.147951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012691 3 C 0.013697 6 C 0.010551 8 C -0.000599 11 C -0.019506 14 C 0.008548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0651 Y= -0.1739 Z= 0.1504 Tot= 0.2390 N-N= 1.442085105184D+02 E-N=-2.462873489987D+02 KE=-2.104728050338D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.130 10.852 44.421 10.330 -8.770 25.982 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 -0.007192461 -0.012166925 -0.003837497 2 1 0.000091735 -0.000120211 0.000303618 3 6 -0.016876484 0.003677194 0.008845951 4 1 -0.002669979 0.000346165 0.000786320 5 1 -0.005481863 -0.001934407 0.006540213 6 6 -0.008153100 0.003110641 -0.001376027 7 1 -0.000075275 -0.000087763 -0.000082122 8 6 -0.019560868 -0.018462591 0.012936407 9 1 -0.000857519 -0.001817703 0.001875919 10 1 0.001448790 0.001619236 -0.000943473 11 6 0.011073674 0.004058862 -0.005638117 12 1 0.003389136 0.001882432 -0.002923017 13 1 0.003738111 0.002085645 -0.000232059 14 6 0.034918480 0.013124560 -0.013481576 15 1 0.003122645 0.002359945 -0.000545075 16 1 0.003084979 0.002324919 -0.002229465 ------------------------------------------------------------------- Cartesian Forces: Max 0.034918480 RMS 0.008513916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068588069 RMS 0.017115443 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00692 -0.00079 0.00750 0.00786 0.01155 Eigenvalues --- 0.01677 0.02126 0.02230 0.02493 0.02582 Eigenvalues --- 0.03014 0.03199 0.03509 0.06393 0.06620 Eigenvalues --- 0.08455 0.08571 0.08841 0.09071 0.09424 Eigenvalues --- 0.10027 0.10788 0.11344 0.11370 0.11800 Eigenvalues --- 0.13165 0.16086 0.24153 0.25696 0.26286 Eigenvalues --- 0.26832 0.27059 0.27637 0.27801 0.27942 Eigenvalues --- 0.28041 0.28822 0.36821 0.50254 0.69586 Eigenvalues --- 0.70214 0.81806 Eigenvectors required to have negative eigenvalues: D12 D18 D24 A7 D4 1 0.34338 -0.33611 0.33064 -0.28569 -0.27785 D19 D16 D14 D21 D9 1 0.24561 -0.24218 0.23878 -0.23762 0.19696 RFO step: Lambda0=2.235612459D-02 Lambda=-3.71352513D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.15083500 RMS(Int)= 0.03337248 Iteration 2 RMS(Cart)= 0.08343919 RMS(Int)= 0.00764824 Iteration 3 RMS(Cart)= 0.00428113 RMS(Int)= 0.00706439 Iteration 4 RMS(Cart)= 0.00008559 RMS(Int)= 0.00706432 Iteration 5 RMS(Cart)= 0.00000222 RMS(Int)= 0.00706432 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00706432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06313 -0.00030 0.00000 -0.00061 -0.00061 2.06252 R2 2.53879 0.01446 0.00000 0.01427 0.01650 2.55528 R3 2.75015 0.00352 0.00000 -0.02749 -0.02735 2.72280 R4 2.04153 0.00130 0.00000 -0.00281 -0.00281 2.03872 R5 2.04430 0.00815 0.00000 -0.00529 -0.00418 2.04013 R6 3.92474 0.03207 0.00000 0.00757 0.01125 3.93599 R7 2.06099 0.00013 0.00000 0.00523 0.00523 2.06622 R8 2.54878 0.01018 0.00000 0.01012 0.00824 2.55703 R9 2.05115 0.00097 0.00000 0.00201 0.00124 2.05239 R10 2.04626 -0.00059 0.00000 0.00824 0.00824 2.05451 R11 3.81339 0.03645 0.00000 0.04710 0.04319 3.85658 R12 2.04265 0.00154 0.00000 0.00034 0.00034 2.04298 R13 2.04091 -0.00039 0.00000 0.02216 0.02136 2.06227 R14 2.53841 -0.00002 0.00000 0.01443 0.01416 2.55257 R15 2.04861 -0.00265 0.00000 -0.00611 -0.00562 2.04299 R16 2.04914 0.00052 0.00000 -0.00607 -0.00607 2.04307 A1 2.11138 -0.00503 0.00000 -0.00419 -0.00097 2.11042 A2 2.02209 -0.00541 0.00000 0.01334 0.01595 2.03804 A3 2.14425 0.01059 0.00000 -0.01410 -0.02181 2.12243 A4 2.14026 -0.00162 0.00000 0.00504 0.00631 2.14657 A5 2.16394 0.00111 0.00000 -0.05147 -0.05645 2.10749 A6 1.97349 -0.00007 0.00000 0.03744 0.03695 2.01045 A7 1.64352 0.06110 0.00000 -0.17874 -0.16020 1.48332 A8 2.02479 -0.00559 0.00000 -0.00539 -0.00150 2.02328 A9 2.13741 0.01200 0.00000 0.03288 0.02158 2.15900 A10 2.11253 -0.00617 0.00000 -0.03330 -0.02792 2.08462 A11 2.14746 -0.00085 0.00000 0.07152 0.06703 2.21448 A12 2.13094 -0.00046 0.00000 -0.04365 -0.03953 2.09141 A13 1.97850 0.00110 0.00000 -0.04688 -0.04838 1.93012 A14 1.53352 0.06859 0.00000 0.13402 0.13074 1.66426 A15 1.98552 -0.00041 0.00000 -0.00699 -0.00909 1.97643 A16 2.14515 -0.00047 0.00000 -0.01466 -0.01568 2.12947 A17 2.14980 0.00092 0.00000 0.01368 0.01212 2.16191 A18 1.42064 0.05503 0.00000 0.07201 0.06384 1.48449 A19 2.13671 0.00692 0.00000 -0.06009 -0.05923 2.07748 A20 2.13255 -0.00183 0.00000 0.01875 0.02041 2.15296 A21 1.98757 -0.00320 0.00000 0.02812 0.02597 2.01354 A22 1.53803 0.04827 0.00000 0.06447 0.04410 1.58213 D1 -0.01538 0.00175 0.00000 0.02127 0.02005 0.00468 D2 3.00587 -0.00459 0.00000 -0.07437 -0.07614 2.92973 D3 3.00942 0.00292 0.00000 -0.03059 -0.03645 2.97298 D4 -0.25251 -0.00341 0.00000 -0.12624 -0.13264 -0.38515 D5 0.03033 -0.00173 0.00000 0.05414 0.05554 0.08587 D6 3.03379 -0.00045 0.00000 0.00404 -0.00090 3.03289 D7 -3.00001 -0.00281 0.00000 0.10453 0.11073 -2.88927 D8 0.00346 -0.00153 0.00000 0.05443 0.05430 0.05775 D9 1.98968 0.00655 0.00000 0.12938 0.12319 2.11287 D10 -1.26204 0.00064 0.00000 0.04052 0.03282 -1.22922 D11 -0.91608 -0.01242 0.00000 -0.28602 -0.28530 -1.20138 D12 0.35627 -0.00286 0.00000 0.18379 0.19155 0.54781 D13 -3.04602 -0.00368 0.00000 0.08433 0.09524 -2.95078 D14 -2.93026 -0.00137 0.00000 0.13373 0.13546 -2.79480 D15 -0.04935 -0.00219 0.00000 0.03427 0.03915 -0.01020 D16 -1.93015 -0.01153 0.00000 -0.04338 -0.02255 -1.95270 D17 1.45160 -0.01059 0.00000 0.04967 0.06708 1.51868 D18 0.99401 -0.00667 0.00000 -0.45871 -0.45814 0.53587 D19 1.83567 0.00932 0.00000 0.21789 0.22321 2.05888 D20 -1.38309 0.00987 0.00000 0.10425 0.11575 -1.26734 D21 2.96568 0.00469 0.00000 -0.01000 -0.00323 2.96245 D22 0.08376 -0.00400 0.00000 0.04994 0.04832 0.13208 D23 -0.09177 0.00408 0.00000 0.11341 0.11290 0.02113 D24 -2.97369 -0.00461 0.00000 0.17335 0.16445 -2.80924 D25 1.63725 -0.02496 0.00000 0.12510 0.10549 1.74274 D26 -1.74429 -0.01689 0.00000 0.06974 0.05843 -1.68585 Item Value Threshold Converged? Maximum Force 0.068588 0.000450 NO RMS Force 0.017115 0.000300 NO Maximum Displacement 0.853837 0.001800 NO RMS Displacement 0.219259 0.001200 NO Predicted change in Energy=-6.545486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449629 -0.008041 -0.251916 2 1 0 -2.252340 0.140765 -0.976313 3 6 0 -1.010681 1.013050 0.518238 4 1 0 -1.422671 2.008674 0.464370 5 1 0 -0.361879 0.829233 1.361317 6 6 0 -0.750770 -1.266843 -0.307081 7 1 0 -1.030960 -1.933631 -1.127080 8 6 0 0.341427 -1.552543 0.438851 9 1 0 0.568088 -1.178030 1.432799 10 1 0 0.924595 -2.444658 0.224268 11 6 0 1.051942 1.284878 -0.350634 12 1 0 0.721267 1.568226 -1.340152 13 1 0 0.970559 2.092847 0.378416 14 6 0 1.701478 0.123615 -0.117965 15 1 0 2.157013 -0.038083 0.849054 16 1 0 2.037541 -0.537490 -0.904653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091439 0.000000 3 C 1.352198 2.129855 0.000000 4 H 2.140312 2.500601 1.078845 0.000000 5 H 2.118195 3.084209 1.079589 1.822326 0.000000 6 C 1.440843 2.164243 2.438568 3.431559 2.707087 7 H 2.156175 2.411974 3.374968 4.269417 3.777989 8 C 2.463845 3.405527 2.901167 3.974288 2.649234 9 H 2.877208 3.936732 2.851274 3.880214 2.213381 10 H 3.435229 4.268340 3.973343 5.039789 3.696791 11 C 2.817667 3.552288 2.254605 2.704038 2.266556 12 H 2.895110 3.318488 2.600284 2.836682 3.002873 13 H 3.266246 4.004123 2.260714 2.396252 2.082836 14 C 3.156700 4.045953 2.924321 3.694979 2.635074 15 H 3.771062 4.775599 3.353894 4.141417 2.712834 16 H 3.587024 4.343760 3.704113 4.508907 3.572082 6 7 8 9 10 6 C 0.000000 7 H 1.093395 0.000000 8 C 1.353120 2.116793 0.000000 9 H 2.185053 3.111410 1.086079 0.000000 10 H 2.115757 2.431355 1.087198 1.786615 0.000000 11 C 3.124571 3.911540 3.029699 3.079068 3.775734 12 H 3.357342 3.921568 3.612247 3.905719 4.311843 13 H 3.836717 4.741848 3.699775 3.460107 4.540356 14 C 2.825360 3.566061 2.229191 2.320285 2.704940 15 H 3.361800 4.202544 2.399627 2.040813 2.775034 16 H 2.943421 3.378517 2.390008 2.834302 2.480000 11 12 13 14 15 11 C 0.000000 12 H 1.081100 0.000000 13 H 1.091307 1.814070 0.000000 14 C 1.350764 2.131069 2.158358 0.000000 15 H 2.100156 3.071517 2.483955 1.081102 0.000000 16 H 2.144613 2.521165 3.115026 1.081146 1.827339 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 -1.241881 0.819249 -0.234253 2 1 0 -1.846850 1.380382 -0.948663 3 6 0 -0.324595 1.442172 0.539694 4 1 0 -0.146059 2.505350 0.498667 5 1 0 0.131884 0.931448 1.374140 6 6 0 -1.317317 -0.617749 -0.307563 7 1 0 -1.912335 -1.023868 -1.130078 8 6 0 -0.539440 -1.448718 0.424101 9 1 0 -0.144000 -1.264220 1.418665 10 1 0 -0.519219 -2.511468 0.195726 11 6 0 1.564096 0.590009 -0.349074 12 1 0 1.429412 1.018295 -1.332542 13 1 0 1.927045 1.308717 0.387594 14 6 0 1.499927 -0.741851 -0.133222 15 1 0 1.804876 -1.132933 0.827425 16 1 0 1.430507 -1.470370 -0.929035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3232387 3.6612696 2.3288417 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0241465226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949861 0.009952 0.002939 -0.312500 Ang= 36.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.109532070914 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0052 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 -0.001427041 0.003655532 -0.001809911 2 1 0.000226320 -0.000283595 0.000043140 3 6 -0.019868082 -0.006504269 0.006574159 4 1 -0.000667427 0.000065340 0.000371521 5 1 -0.000993853 0.002574701 0.005754741 6 6 0.004048296 -0.000456041 -0.001604493 7 1 -0.000289615 0.000458415 -0.000353526 8 6 -0.013892636 -0.023087382 0.009144865 9 1 -0.002838840 0.004598042 -0.004145358 10 1 0.000819812 0.001061913 -0.000151489 11 6 0.015785808 0.004016555 -0.007369288 12 1 -0.002111980 -0.000373448 0.000044871 13 1 0.003778474 -0.002944379 -0.003148460 14 6 0.017852068 0.021877822 -0.004446969 15 1 0.002952584 -0.003525230 0.000848058 16 1 -0.003373889 -0.001133976 0.000248138 ------------------------------------------------------------------- Cartesian Forces: Max 0.023087382 RMS 0.007397427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036230529 RMS 0.009176338 Search for a saddle point. Step number 2 out of a maximum of 74 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 --- -0.00327 0.00628 0.00751 0.00776 0.01151 Eigenvalues --- 0.01660 0.02111 0.02226 0.02500 0.02580 Eigenvalues --- 0.03005 0.03196 0.03501 0.06515 0.06569 Eigenvalues --- 0.08303 0.08551 0.08825 0.09055 0.09349 Eigenvalues --- 0.09959 0.10775 0.11288 0.11343 0.11767 Eigenvalues --- 0.13117 0.16060 0.24136 0.25653 0.26267 Eigenvalues --- 0.26806 0.27023 0.27625 0.27783 0.27940 Eigenvalues --- 0.28040 0.28791 0.36736 0.49750 0.69510 Eigenvalues --- 0.70108 0.81697 Eigenvectors required to have negative eigenvalues: D26 D21 D16 R11 D12 1 -0.37448 -0.33312 -0.33145 0.27120 0.24304 A22 D4 A14 D20 D24 1 -0.23652 -0.23124 -0.22918 -0.21379 0.19158 RFO step: Lambda0=1.993336620D-02 Lambda=-2.38031181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.07650282 RMS(Int)= 0.00601369 Iteration 2 RMS(Cart)= 0.01129344 RMS(Int)= 0.00144892 Iteration 3 RMS(Cart)= 0.00005724 RMS(Int)= 0.00144844 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00144844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06252 -0.00023 0.00000 0.00013 0.00013 2.06265 R2 2.55528 0.00398 0.00000 0.00183 0.00257 2.55786 R3 2.72280 0.00784 0.00000 -0.00356 -0.00379 2.71901 R4 2.03872 0.00030 0.00000 0.00121 0.00121 2.03993 R5 2.04013 0.00674 0.00000 0.00085 0.00185 2.04197 R6 3.93599 0.02074 0.00000 0.05076 0.05099 3.98698 R7 2.06622 0.00006 0.00000 -0.00192 -0.00192 2.06430 R8 2.55703 0.00134 0.00000 0.00622 0.00524 2.56226 R9 2.05239 -0.00040 0.00000 -0.00676 -0.00761 2.04478 R10 2.05451 -0.00040 0.00000 -0.00408 -0.00408 2.05043 R11 3.85658 0.01974 0.00000 0.25018 0.24980 4.10638 R12 2.04298 0.00051 0.00000 0.00010 0.00010 2.04308 R13 2.06227 -0.00266 0.00000 -0.00428 -0.00489 2.05738 R14 2.55257 -0.00465 0.00000 0.00129 0.00161 2.55419 R15 2.04299 0.00190 0.00000 -0.00700 -0.00601 2.03697 R16 2.04307 -0.00054 0.00000 0.00431 0.00431 2.04738 A1 2.11042 -0.00344 0.00000 -0.00723 -0.00616 2.10425 A2 2.03804 -0.00409 0.00000 0.00008 0.00078 2.03882 A3 2.12243 0.00787 0.00000 0.00553 0.00371 2.12614 A4 2.14657 -0.00171 0.00000 -0.00966 -0.00930 2.13726 A5 2.10749 0.00321 0.00000 0.00881 0.00741 2.11490 A6 2.01045 -0.00142 0.00000 -0.00608 -0.00591 2.00454 A7 1.48332 0.03623 0.00000 0.02021 0.02491 1.50823 A8 2.02328 -0.00262 0.00000 0.00630 0.00817 2.03145 A9 2.15900 0.00514 0.00000 -0.01012 -0.01379 2.14521 A10 2.08462 -0.00218 0.00000 0.00284 0.00444 2.08905 A11 2.21448 -0.00331 0.00000 -0.04357 -0.04574 2.16875 A12 2.09141 0.00225 0.00000 0.00728 0.00865 2.10006 A13 1.93012 0.00205 0.00000 0.02794 0.02873 1.95885 A14 1.66426 0.03239 0.00000 -0.10575 -0.10905 1.55522 A15 1.97643 -0.00073 0.00000 0.00507 0.00430 1.98074 A16 2.12947 0.00047 0.00000 -0.00269 -0.00337 2.12610 A17 2.16191 0.00114 0.00000 -0.00978 -0.00914 2.15277 A18 1.48449 0.02742 0.00000 0.00538 0.00488 1.48936 A19 2.07748 0.00695 0.00000 0.03742 0.03979 2.11726 A20 2.15296 -0.00197 0.00000 -0.01537 -0.01673 2.13624 A21 2.01354 -0.00259 0.00000 -0.03589 -0.03756 1.97599 A22 1.58213 0.02582 0.00000 -0.07317 -0.07494 1.50719 D1 0.00468 -0.00045 0.00000 0.00178 0.00146 0.00613 D2 2.92973 -0.00019 0.00000 -0.03852 -0.03993 2.88980 D3 2.97298 0.00153 0.00000 -0.00951 -0.00981 2.96316 D4 -0.38515 0.00179 0.00000 -0.04981 -0.05120 -0.43636 D5 0.08587 -0.00094 0.00000 -0.02807 -0.02861 0.05726 D6 3.03289 0.00077 0.00000 -0.03336 -0.03477 2.99812 D7 -2.88927 -0.00284 0.00000 -0.01650 -0.01706 -2.90634 D8 0.05775 -0.00113 0.00000 -0.02179 -0.02323 0.03453 D9 2.11287 0.00001 0.00000 -0.00410 -0.00376 2.10911 D10 -1.22922 0.00015 0.00000 -0.04202 -0.04275 -1.27196 D11 -1.20138 -0.00474 0.00000 0.12193 0.12169 -1.07969 D12 0.54781 -0.00569 0.00000 0.03594 0.03525 0.58307 D13 -2.95078 -0.00156 0.00000 0.01151 0.01260 -2.93817 D14 -2.79480 -0.00393 0.00000 0.03076 0.02920 -2.76560 D15 -0.01020 0.00020 0.00000 0.00634 0.00655 -0.00366 D16 -1.95270 0.00078 0.00000 -0.11685 -0.11361 -2.06631 D17 1.51868 -0.00319 0.00000 -0.09227 -0.09054 1.42814 D18 0.53587 0.00057 0.00000 0.18316 0.17913 0.71501 D19 2.05888 0.00089 0.00000 -0.06840 -0.06810 1.99078 D20 -1.26734 0.00614 0.00000 -0.11252 -0.11181 -1.37915 D21 2.96245 0.00664 0.00000 -0.11059 -0.10999 2.85246 D22 0.13208 -0.00221 0.00000 -0.05128 -0.05145 0.08063 D23 0.02113 0.00106 0.00000 -0.06342 -0.06344 -0.04232 D24 -2.80924 -0.00779 0.00000 -0.00410 -0.00490 -2.81415 D25 1.74274 -0.01193 0.00000 -0.08157 -0.08308 1.65966 D26 -1.68585 -0.00383 0.00000 -0.13395 -0.13453 -1.82039 Item Value Threshold Converged? Maximum Force 0.036231 0.000450 NO RMS Force 0.009176 0.000300 NO Maximum Displacement 0.232927 0.001800 NO RMS Displacement 0.079561 0.001200 NO Predicted change in Energy=-8.011874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447842 -0.020308 -0.270870 2 1 0 -2.226218 0.124643 -1.022211 3 6 0 -1.030126 1.013992 0.495850 4 1 0 -1.443606 2.006942 0.404344 5 1 0 -0.439980 0.848038 1.385687 6 6 0 -0.748976 -1.277798 -0.294518 7 1 0 -1.015973 -1.966685 -1.099155 8 6 0 0.342559 -1.528495 0.469773 9 1 0 0.499254 -1.121618 1.460094 10 1 0 0.948076 -2.410249 0.287646 11 6 0 1.055619 1.281153 -0.299115 12 1 0 0.704203 1.626501 -1.261472 13 1 0 1.034108 2.049480 0.471936 14 6 0 1.707618 0.105566 -0.158532 15 1 0 2.280273 -0.114896 0.727682 16 1 0 1.975991 -0.514296 -1.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091510 0.000000 3 C 1.353559 2.127460 0.000000 4 H 2.136744 2.488089 1.079485 0.000000 5 H 2.124616 3.084140 1.080566 1.820263 0.000000 6 C 1.438838 2.163013 2.440498 3.429349 2.727223 7 H 2.158924 2.417492 3.380633 4.270022 3.798536 8 C 2.455345 3.399633 2.889496 3.961563 2.664428 9 H 2.828481 3.891427 2.798143 3.831084 2.183402 10 H 3.429895 4.268202 3.960059 5.024474 3.707942 11 C 2.821687 3.553989 2.248039 2.695877 2.294115 12 H 2.885232 3.301544 2.543864 2.744587 2.987073 13 H 3.316000 4.070283 2.309518 2.479001 2.109820 14 C 3.159967 4.027577 2.957820 3.723207 2.747373 15 H 3.860685 4.840244 3.505264 4.298141 2.959728 16 H 3.536455 4.250539 3.691452 4.476414 3.662133 6 7 8 9 10 6 C 0.000000 7 H 1.092380 0.000000 8 C 1.355890 2.121122 0.000000 9 H 2.158965 3.091894 1.082052 0.000000 10 H 2.121637 2.444884 1.085040 1.799068 0.000000 11 C 3.131264 3.934464 2.998961 3.029466 3.739292 12 H 3.388463 3.987021 3.616904 3.873122 4.330657 13 H 3.851963 4.775013 3.644195 3.364281 4.464365 14 C 2.822595 3.549218 2.219980 2.363488 2.665578 15 H 3.401996 4.199011 2.412366 2.173003 2.690172 16 H 2.917884 3.327166 2.423527 2.937572 2.514713 11 12 13 14 15 11 C 0.000000 12 H 1.081151 0.000000 13 H 1.088720 1.814511 0.000000 14 C 1.351617 2.129920 2.151722 0.000000 15 H 2.122037 3.077855 2.510549 1.077920 0.000000 16 H 2.137725 2.503182 3.105361 1.083425 1.804561 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 -1.301233 0.716376 -0.255087 2 1 0 -1.925985 1.217097 -0.996946 3 6 0 -0.444683 1.426596 0.515648 4 1 0 -0.347171 2.498763 0.436674 5 1 0 0.004578 0.993489 1.397807 6 6 0 -1.270543 -0.721540 -0.296444 7 1 0 -1.832740 -1.196229 -1.103848 8 6 0 -0.418178 -1.462125 0.454187 9 1 0 -0.084177 -1.187574 1.446106 10 1 0 -0.295463 -2.522282 0.258436 11 6 0 1.520056 0.698799 -0.299087 12 1 0 1.365263 1.179970 -1.254808 13 1 0 1.864041 1.378833 0.478433 14 6 0 1.548451 -0.646816 -0.175061 15 1 0 1.956772 -1.119913 0.703212 16 1 0 1.491664 -1.309890 -1.029999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3360068 3.6537516 2.3265540 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9708830106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999314 0.002271 0.000623 -0.036955 Ang= 4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.108572997308 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0052 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 -0.000886706 0.002692195 -0.002688776 2 1 0.000150023 -0.000482313 -0.000193031 3 6 -0.018962887 -0.005342866 0.007182233 4 1 -0.000102725 0.000309377 0.000345362 5 1 0.000427236 0.002234952 0.003424880 6 6 0.004152116 -0.000039756 -0.002557285 7 1 -0.000249737 0.000672080 -0.000676429 8 6 -0.015023029 -0.020353488 0.008105882 9 1 0.001192548 0.004944690 -0.002165370 10 1 0.000896722 0.000786471 0.000302177 11 6 0.015855791 0.004753292 -0.004900627 12 1 -0.003310206 -0.000822408 0.000302922 13 1 0.002287075 -0.002247999 -0.002209160 14 6 0.017802339 0.016729278 -0.007831993 15 1 -0.000142340 -0.002355411 0.003305536 16 1 -0.004086221 -0.001478093 0.000253679 ------------------------------------------------------------------- Cartesian Forces: Max 0.020353488 RMS 0.006851671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029477336 RMS 0.007656917 Search for a saddle point. Step number 3 out of a maximum of 74 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 --- 0.00066 0.00565 0.00752 0.00831 0.01160 Eigenvalues --- 0.01645 0.02110 0.02233 0.02499 0.02578 Eigenvalues --- 0.03003 0.03194 0.03503 0.06538 0.06595 Eigenvalues --- 0.08356 0.08548 0.08815 0.09039 0.09362 Eigenvalues --- 0.09960 0.10769 0.11312 0.11341 0.11781 Eigenvalues --- 0.13134 0.16083 0.24149 0.25657 0.26266 Eigenvalues --- 0.26819 0.27037 0.27628 0.27781 0.27938 Eigenvalues --- 0.28038 0.28813 0.36660 0.49756 0.69546 Eigenvalues --- 0.70163 0.81601 Eigenvectors required to have negative eigenvalues: D26 D16 D21 D12 D4 1 0.39060 0.33945 0.31099 -0.27294 0.26482 D20 D24 A14 A22 D14 1 0.22215 -0.22151 0.20681 0.19149 -0.18831 RFO step: Lambda0=2.196870892D-02 Lambda=-1.93482292D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.11527920 RMS(Int)= 0.00917322 Iteration 2 RMS(Cart)= 0.01639850 RMS(Int)= 0.00237620 Iteration 3 RMS(Cart)= 0.00019019 RMS(Int)= 0.00237328 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00237328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00004 0.00000 0.00026 0.00026 2.06291 R2 2.55786 0.00403 0.00000 0.01039 0.01099 2.56884 R3 2.71901 0.00643 0.00000 -0.01206 -0.01198 2.70703 R4 2.03993 0.00029 0.00000 0.00352 0.00352 2.04345 R5 2.04197 0.00499 0.00000 0.00356 0.00436 2.04634 R6 3.98698 0.01740 0.00000 0.00398 0.00369 3.99067 R7 2.06430 0.00014 0.00000 -0.00289 -0.00289 2.06141 R8 2.56226 0.00180 0.00000 0.00932 0.00882 2.57108 R9 2.04478 0.00104 0.00000 -0.00356 -0.00445 2.04033 R10 2.05043 -0.00019 0.00000 -0.00311 -0.00311 2.04732 R11 4.10638 0.01573 0.00000 0.22824 0.22858 4.33496 R12 2.04308 0.00054 0.00000 0.00074 0.00074 2.04382 R13 2.05738 -0.00240 0.00000 -0.00924 -0.01004 2.04734 R14 2.55419 -0.00322 0.00000 0.01021 0.01010 2.56429 R15 2.03697 0.00187 0.00000 0.00462 0.00527 2.04224 R16 2.04738 -0.00036 0.00000 0.00239 0.00239 2.04977 A1 2.10425 -0.00223 0.00000 -0.00759 -0.00542 2.09883 A2 2.03882 -0.00317 0.00000 0.00566 0.00710 2.04592 A3 2.12614 0.00575 0.00000 -0.00166 -0.00565 2.12050 A4 2.13726 -0.00085 0.00000 -0.01714 -0.01582 2.12145 A5 2.11490 0.00254 0.00000 0.01928 0.01541 2.13031 A6 2.00454 -0.00128 0.00000 -0.01688 -0.01658 1.98795 A7 1.50823 0.02948 0.00000 0.04612 0.05206 1.56029 A8 2.03145 -0.00246 0.00000 0.01772 0.02025 2.05170 A9 2.14521 0.00439 0.00000 -0.02979 -0.03503 2.11018 A10 2.08905 -0.00154 0.00000 0.00860 0.01076 2.09982 A11 2.16875 -0.00100 0.00000 -0.05113 -0.05410 2.11465 A12 2.10006 0.00161 0.00000 0.01057 0.01229 2.11234 A13 1.95885 0.00064 0.00000 0.02557 0.02624 1.98508 A14 1.55522 0.02842 0.00000 -0.13273 -0.13365 1.42157 A15 1.98074 -0.00094 0.00000 0.00768 0.00535 1.98609 A16 2.12610 0.00050 0.00000 -0.00560 -0.00705 2.11905 A17 2.15277 0.00167 0.00000 -0.01834 -0.01692 2.13585 A18 1.48936 0.02240 0.00000 0.03107 0.02723 1.51659 A19 2.11726 0.00421 0.00000 0.02472 0.02864 2.14590 A20 2.13624 -0.00100 0.00000 -0.02059 -0.02251 2.11373 A21 1.97599 -0.00049 0.00000 -0.02403 -0.02668 1.94931 A22 1.50719 0.02130 0.00000 -0.07684 -0.07943 1.42776 D1 0.00613 -0.00057 0.00000 -0.00027 -0.00135 0.00478 D2 2.88980 0.00124 0.00000 -0.07311 -0.07502 2.81477 D3 2.96316 0.00138 0.00000 -0.02316 -0.02481 2.93835 D4 -0.43636 0.00318 0.00000 -0.09600 -0.09848 -0.53484 D5 0.05726 -0.00054 0.00000 -0.05714 -0.05806 -0.00080 D6 2.99812 0.00150 0.00000 -0.07545 -0.07793 2.92020 D7 -2.90634 -0.00247 0.00000 -0.03376 -0.03407 -2.94041 D8 0.03453 -0.00043 0.00000 -0.05207 -0.05394 -0.01941 D9 2.10911 -0.00095 0.00000 0.00370 0.00121 2.11032 D10 -1.27196 0.00073 0.00000 -0.06447 -0.06763 -1.33959 D11 -1.07969 -0.00288 0.00000 0.19450 0.19680 -0.88288 D12 0.58307 -0.00597 0.00000 0.07419 0.07373 0.65680 D13 -2.93817 -0.00169 0.00000 0.03063 0.03240 -2.90578 D14 -2.76560 -0.00394 0.00000 0.05610 0.05416 -2.71144 D15 -0.00366 0.00034 0.00000 0.01253 0.01283 0.00917 D16 -2.06631 0.00142 0.00000 -0.17046 -0.16573 -2.23204 D17 1.42814 -0.00278 0.00000 -0.12868 -0.12604 1.30210 D18 0.71501 0.00211 0.00000 0.19748 0.19075 0.90576 D19 1.99078 0.00026 0.00000 -0.09279 -0.09040 1.90039 D20 -1.37915 0.00614 0.00000 -0.17065 -0.16649 -1.54564 D21 2.85246 0.00756 0.00000 -0.13340 -0.13088 2.72158 D22 0.08063 -0.00139 0.00000 -0.06255 -0.06235 0.01828 D23 -0.04232 0.00136 0.00000 -0.05070 -0.05051 -0.09283 D24 -2.81415 -0.00758 0.00000 0.02015 0.01801 -2.79614 D25 1.65966 -0.00959 0.00000 -0.14606 -0.14932 1.51034 D26 -1.82039 -0.00161 0.00000 -0.21137 -0.21263 -2.03302 Item Value Threshold Converged? Maximum Force 0.029477 0.000450 NO RMS Force 0.007657 0.000300 NO Maximum Displacement 0.314482 0.001800 NO RMS Displacement 0.122906 0.001200 NO Predicted change in Energy= 2.547025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467879 -0.051437 -0.293442 2 1 0 -2.220455 0.083018 -1.072699 3 6 0 -1.053956 1.009193 0.449274 4 1 0 -1.456635 2.000602 0.293496 5 1 0 -0.552552 0.883824 1.400847 6 6 0 -0.771882 -1.303138 -0.263592 7 1 0 -1.035313 -2.045111 -1.018597 8 6 0 0.345002 -1.463704 0.496609 9 1 0 0.429455 -1.003423 1.469623 10 1 0 0.993813 -2.320805 0.361820 11 6 0 1.072879 1.259826 -0.212236 12 1 0 0.733507 1.729177 -1.125624 13 1 0 1.113224 1.932555 0.636042 14 6 0 1.727258 0.071185 -0.228710 15 1 0 2.394132 -0.243694 0.561265 16 1 0 1.944382 -0.436099 -1.162556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091646 0.000000 3 C 1.359373 2.129535 0.000000 4 H 2.134359 2.475285 1.081346 0.000000 5 H 2.140830 3.088951 1.082874 1.814053 0.000000 6 C 1.432500 2.162047 2.436107 3.419639 2.757039 7 H 2.165109 2.436478 3.388771 4.273979 3.829547 8 C 2.430065 3.381811 2.841574 3.910060 2.670981 9 H 2.759448 3.829593 2.700416 3.736948 2.128560 10 H 3.411646 4.262362 3.910229 4.968292 3.706813 11 C 2.860325 3.601572 2.241393 2.683832 2.320656 12 H 2.951138 3.382090 2.488716 2.623794 2.958315 13 H 3.385596 4.177798 2.363081 2.593481 2.111771 14 C 3.198144 4.036941 3.012420 3.759325 2.917768 15 H 3.960129 4.906220 3.670366 4.465084 3.264834 16 H 3.542153 4.198026 3.698229 4.429957 3.814173 6 7 8 9 10 6 C 0.000000 7 H 1.090849 0.000000 8 C 1.360558 2.130529 0.000000 9 H 2.130041 3.069511 1.079698 0.000000 10 H 2.131776 2.469598 1.083395 1.811414 0.000000 11 C 3.158253 4.002162 2.906868 2.892220 3.627217 12 H 3.493455 4.169584 3.602369 3.780853 4.322337 13 H 3.851322 4.814133 3.484851 3.127677 4.263863 14 C 2.852312 3.568533 2.189202 2.392365 2.570658 15 H 3.438962 4.183559 2.385695 2.293961 2.512979 16 H 2.989646 3.389428 2.523255 3.089535 2.603732 11 12 13 14 15 11 C 0.000000 12 H 1.081545 0.000000 13 H 1.083407 1.813564 0.000000 14 C 1.356963 2.130946 2.142319 0.000000 15 H 2.145830 3.081475 2.526337 1.080709 0.000000 16 H 2.130443 2.481129 3.088091 1.084689 1.791886 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 -1.405586 0.528864 -0.281917 2 1 0 -2.067802 0.923498 -1.054849 3 6 0 -0.638641 1.372071 0.458822 4 1 0 -0.666559 2.442433 0.307646 5 1 0 -0.206986 1.073881 1.406120 6 6 0 -1.196013 -0.888044 -0.259396 7 1 0 -1.709766 -1.486170 -1.013224 8 6 0 -0.202299 -1.435612 0.491484 9 1 0 0.046127 -1.038773 1.464392 10 1 0 0.101236 -2.465988 0.350281 11 6 0 1.434984 0.858622 -0.219624 12 1 0 1.276616 1.421305 -1.129595 13 1 0 1.716241 1.470316 0.629195 14 6 0 1.627547 -0.484405 -0.243003 15 1 0 2.145973 -1.017644 0.541103 16 1 0 1.644967 -1.031827 -1.179259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4370701 3.5879642 2.3171994 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9089051874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998036 0.006704 -0.000059 -0.062289 Ang= 7.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.111532636288 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0053 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 0.001458253 0.004648946 -0.002387993 2 1 0.000147766 -0.000697983 -0.000039660 3 6 -0.019192498 -0.003209584 0.006475328 4 1 0.000624815 0.000155717 0.000220234 5 1 0.001903979 0.000935986 -0.000042143 6 6 0.005124392 0.001286560 -0.005212742 7 1 -0.000188972 0.001061202 -0.000854512 8 6 -0.011662258 -0.019948880 0.007659239 9 1 0.005023206 0.005351893 -0.000024929 10 1 -0.000050339 -0.000172989 0.000833228 11 6 0.016852213 0.004058065 -0.004039994 12 1 -0.004910996 -0.001540442 0.000593407 13 1 0.000228306 -0.000648804 -0.000110972 14 6 0.013164922 0.013124485 -0.007398130 15 1 -0.002901680 -0.001094821 0.003537141 16 1 -0.005621109 -0.003309352 0.000792499 ------------------------------------------------------------------- Cartesian Forces: Max 0.019948880 RMS 0.006405458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017143237 RMS 0.005019990 Search for a saddle point. Step number 4 out of a maximum of 74 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 --- 0.00159 0.00620 0.00752 0.00984 0.01160 Eigenvalues --- 0.01618 0.02101 0.02260 0.02531 0.02574 Eigenvalues --- 0.03004 0.03203 0.03498 0.06540 0.06601 Eigenvalues --- 0.08346 0.08502 0.08766 0.08992 0.09331 Eigenvalues --- 0.09933 0.10756 0.11300 0.11322 0.11761 Eigenvalues --- 0.13134 0.16082 0.24151 0.25646 0.26277 Eigenvalues --- 0.26826 0.27041 0.27630 0.27783 0.27935 Eigenvalues --- 0.28035 0.28820 0.36655 0.49805 0.69579 Eigenvalues --- 0.70115 0.81509 Eigenvectors required to have negative eigenvalues: D26 D12 D21 D16 D4 1 -0.35179 0.32689 -0.32141 -0.29868 -0.29862 D24 D14 D2 R6 D20 1 0.26429 0.23545 -0.21655 -0.20789 -0.19387 RFO step: Lambda0=2.634031629D-02 Lambda=-8.54912383D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.11447061 RMS(Int)= 0.01431268 Iteration 2 RMS(Cart)= 0.02869698 RMS(Int)= 0.00339525 Iteration 3 RMS(Cart)= 0.00062290 RMS(Int)= 0.00336254 Iteration 4 RMS(Cart)= 0.00000347 RMS(Int)= 0.00336254 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00336254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 -0.00016 0.00000 0.00107 0.00107 2.06398 R2 2.56884 0.00086 0.00000 0.02048 0.02094 2.58978 R3 2.70703 0.00628 0.00000 -0.03172 -0.03208 2.67495 R4 2.04345 -0.00012 0.00000 0.00725 0.00725 2.05070 R5 2.04634 0.00234 0.00000 -0.00525 -0.00416 2.04217 R6 3.99067 0.01180 0.00000 -0.08441 -0.08455 3.90612 R7 2.06141 -0.00008 0.00000 -0.00188 -0.00188 2.05953 R8 2.57108 0.00304 0.00000 0.02511 0.02433 2.59542 R9 2.04033 0.00355 0.00000 0.00175 0.00085 2.04118 R10 2.04732 0.00000 0.00000 0.00434 0.00434 2.05166 R11 4.33496 0.00838 0.00000 0.19121 0.19151 4.52647 R12 2.04382 0.00037 0.00000 -0.00021 -0.00021 2.04361 R13 2.04734 -0.00005 0.00000 -0.00432 -0.00514 2.04220 R14 2.56429 -0.00166 0.00000 0.02802 0.02818 2.59247 R15 2.04224 0.00198 0.00000 0.00078 0.00170 2.04394 R16 2.04977 -0.00026 0.00000 0.00429 0.00429 2.05406 A1 2.09883 -0.00143 0.00000 -0.01683 -0.01471 2.08412 A2 2.04592 -0.00232 0.00000 0.00954 0.01174 2.05766 A3 2.12050 0.00415 0.00000 -0.00027 -0.00577 2.11473 A4 2.12145 0.00039 0.00000 -0.03430 -0.03526 2.08619 A5 2.13031 0.00149 0.00000 0.03665 0.03469 2.16500 A6 1.98795 -0.00065 0.00000 -0.03621 -0.03847 1.94948 A7 1.56029 0.01648 0.00000 0.01614 0.01262 1.57291 A8 2.05170 -0.00276 0.00000 0.01825 0.02108 2.07278 A9 2.11018 0.00457 0.00000 -0.02040 -0.02714 2.08304 A10 2.09982 -0.00126 0.00000 -0.00443 -0.00118 2.09864 A11 2.11465 0.00157 0.00000 -0.01387 -0.02340 2.09124 A12 2.11234 0.00093 0.00000 -0.02326 -0.02211 2.09023 A13 1.98508 -0.00055 0.00000 -0.00879 -0.00875 1.97634 A14 1.42157 0.01714 0.00000 -0.13342 -0.12631 1.29526 A15 1.98609 -0.00105 0.00000 0.01474 0.01077 1.99686 A16 2.11905 0.00025 0.00000 -0.00944 -0.01335 2.10571 A17 2.13585 0.00276 0.00000 -0.03988 -0.03831 2.09754 A18 1.51659 0.01229 0.00000 0.05330 0.04292 1.55951 A19 2.14590 0.00245 0.00000 0.00423 0.00708 2.15298 A20 2.11373 -0.00023 0.00000 -0.03282 -0.03792 2.07581 A21 1.94931 0.00059 0.00000 -0.02850 -0.03612 1.91319 A22 1.42776 0.01351 0.00000 -0.09076 -0.08424 1.34352 D1 0.00478 -0.00113 0.00000 -0.00785 -0.00888 -0.00409 D2 2.81477 0.00327 0.00000 -0.13999 -0.13846 2.67631 D3 2.93835 0.00086 0.00000 -0.05010 -0.05210 2.88626 D4 -0.53484 0.00526 0.00000 -0.18224 -0.18168 -0.71652 D5 -0.00080 0.00004 0.00000 -0.09284 -0.09274 -0.09354 D6 2.92020 0.00262 0.00000 -0.12655 -0.12662 2.79358 D7 -2.94041 -0.00196 0.00000 -0.04884 -0.04717 -2.98757 D8 -0.01941 0.00061 0.00000 -0.08255 -0.08105 -0.10046 D9 2.11032 -0.00370 0.00000 -0.00267 -0.00757 2.10275 D10 -1.33959 0.00054 0.00000 -0.12649 -0.12910 -1.46869 D11 -0.88288 -0.00113 0.00000 0.27586 0.27789 -0.60499 D12 0.65680 -0.00672 0.00000 0.18704 0.18697 0.84377 D13 -2.90578 -0.00135 0.00000 0.05537 0.05610 -2.84968 D14 -2.71144 -0.00424 0.00000 0.15517 0.15530 -2.55614 D15 0.00917 0.00113 0.00000 0.02349 0.02443 0.03360 D16 -2.23204 0.00622 0.00000 -0.16847 -0.16606 -2.39811 D17 1.30210 0.00092 0.00000 -0.04251 -0.04045 1.26166 D18 0.90576 0.00350 0.00000 0.04808 0.04117 0.94692 D19 1.90039 -0.00227 0.00000 -0.09049 -0.09114 1.80925 D20 -1.54564 0.00460 0.00000 -0.21251 -0.21049 -1.75613 D21 2.72158 0.00758 0.00000 -0.21226 -0.21087 2.51072 D22 0.01828 -0.00048 0.00000 -0.04488 -0.04542 -0.02714 D23 -0.09283 0.00038 0.00000 -0.08462 -0.08774 -0.18057 D24 -2.79614 -0.00769 0.00000 0.08276 0.07771 -2.71843 D25 1.51034 -0.00346 0.00000 -0.09149 -0.09573 1.41461 D26 -2.03302 0.00369 0.00000 -0.24681 -0.24959 -2.28260 Item Value Threshold Converged? Maximum Force 0.017143 0.000450 NO RMS Force 0.005020 0.000300 NO Maximum Displacement 0.344170 0.001800 NO RMS Displacement 0.130151 0.001200 NO Predicted change in Energy= 1.236628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476284 -0.075644 -0.306281 2 1 0 -2.197134 0.050305 -1.117104 3 6 0 -1.047798 1.024128 0.390168 4 1 0 -1.426613 2.005949 0.125307 5 1 0 -0.695167 0.994051 1.411243 6 6 0 -0.797049 -1.313848 -0.210388 7 1 0 -1.078912 -2.120366 -0.887047 8 6 0 0.376866 -1.384507 0.499017 9 1 0 0.432289 -0.957670 1.489701 10 1 0 1.040096 -2.232825 0.360408 11 6 0 1.039620 1.199684 -0.117910 12 1 0 0.764738 1.803372 -0.972016 13 1 0 1.131266 1.750429 0.807382 14 6 0 1.712799 0.016152 -0.285626 15 1 0 2.472371 -0.338063 0.398080 16 1 0 1.943891 -0.319176 -1.293414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092210 0.000000 3 C 1.370452 2.131003 0.000000 4 H 2.126444 2.441686 1.085184 0.000000 5 H 2.168935 3.088544 1.080670 1.792368 0.000000 6 C 1.415523 2.154829 2.426865 3.395599 2.822493 7 H 2.162425 2.452582 3.394125 4.262889 3.889600 8 C 2.407445 3.360953 2.800542 3.858417 2.763864 9 H 2.765171 3.837358 2.706871 3.755013 2.255333 10 H 3.380839 4.227929 3.868840 4.909901 3.811577 11 C 2.826962 3.577154 2.155522 2.606054 2.321654 12 H 2.999347 3.444848 2.397510 2.459100 2.909682 13 H 3.372551 4.203845 2.334502 2.659560 2.067030 14 C 3.190471 3.997512 3.015561 3.739527 3.103861 15 H 4.019560 4.924519 3.774548 4.557507 3.582502 16 H 3.568099 4.161212 3.686341 4.333505 4.000545 6 7 8 9 10 6 C 0.000000 7 H 1.089855 0.000000 8 C 1.373435 2.140550 0.000000 9 H 2.128013 3.047051 1.080146 0.000000 10 H 2.132001 2.461501 1.085693 1.808522 0.000000 11 C 3.114442 4.012789 2.738226 2.758158 3.465675 12 H 3.568798 4.336125 3.532274 3.714018 4.259350 13 H 3.760857 4.768546 3.239140 2.878876 4.009290 14 C 2.841461 3.566521 2.088595 2.395793 2.434705 15 H 3.465760 4.176094 2.344434 2.395304 2.375490 16 H 3.110476 3.542140 2.608314 3.230842 2.685893 11 12 13 14 15 11 C 0.000000 12 H 1.081433 0.000000 13 H 1.080687 1.817527 0.000000 14 C 1.371877 2.136377 2.130860 0.000000 15 H 2.164183 3.062502 2.515530 1.081606 0.000000 16 H 2.122840 2.449267 3.058916 1.086961 1.772230 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 -1.469461 0.332302 -0.292814 2 1 0 -2.150480 0.620202 -1.096710 3 6 0 -0.786237 1.303951 0.390738 4 1 0 -0.927170 2.346018 0.122676 5 1 0 -0.438028 1.196708 1.408136 6 6 0 -1.098795 -1.030325 -0.195042 7 1 0 -1.570412 -1.751266 -0.862579 8 6 0 0.034327 -1.371362 0.502132 9 1 0 0.200561 -0.964819 1.488947 10 1 0 0.478099 -2.352358 0.362688 11 6 0 1.277657 0.981968 -0.141182 12 1 0 1.141739 1.629299 -0.996744 13 1 0 1.507388 1.500137 0.778931 14 6 0 1.652041 -0.327336 -0.307339 15 1 0 2.315544 -0.846808 0.370734 16 1 0 1.785565 -0.712300 -1.315038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5752933 3.6501991 2.3627383 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4534230271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998114 0.007094 -0.003271 -0.060891 Ang= 7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.122244680448 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0058 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 0.005008692 -0.008821859 -0.005953226 2 1 -0.001320453 -0.001519679 0.001206707 3 6 -0.003272427 0.010048267 0.004563791 4 1 0.000696032 0.000362322 0.000240303 5 1 0.001863198 -0.003382871 0.000306612 6 6 -0.005332566 0.010254867 -0.013639882 7 1 -0.000180838 0.001109604 -0.000796243 8 6 0.012261544 -0.013842071 0.005860287 9 1 0.005049693 0.006235538 0.000627055 10 1 -0.001210148 -0.002258933 0.002005592 11 6 -0.000196061 0.013659352 0.001067798 12 1 -0.004153228 -0.000871421 -0.000451494 13 1 0.000899256 0.002203521 0.001289722 14 6 0.000637430 -0.006202647 -0.001955465 15 1 -0.002855056 -0.000374794 0.004987949 16 1 -0.007895067 -0.006599195 0.000640494 ------------------------------------------------------------------- Cartesian Forces: Max 0.013842071 RMS 0.005516473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021840132 RMS 0.006295125 Search for a saddle point. Step number 5 out of a maximum of 74 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 --- -0.03940 0.00746 0.00802 0.01133 0.01293 Eigenvalues --- 0.02006 0.02189 0.02370 0.02523 0.02567 Eigenvalues --- 0.03035 0.03220 0.03521 0.06509 0.06568 Eigenvalues --- 0.08155 0.08343 0.08607 0.08928 0.09202 Eigenvalues --- 0.09819 0.10740 0.11177 0.11278 0.11641 Eigenvalues --- 0.13067 0.16054 0.24085 0.25623 0.26251 Eigenvalues --- 0.26812 0.27030 0.27623 0.27769 0.27918 Eigenvalues --- 0.28026 0.28798 0.37073 0.49594 0.69501 Eigenvalues --- 0.69906 0.81149 Eigenvectors required to have negative eigenvalues: D21 D26 D4 D12 D16 1 0.34376 0.32357 0.29434 -0.28425 0.24831 D2 D24 D14 A14 D20 1 0.23759 -0.23394 -0.23315 0.21598 0.21019 RFO step: Lambda0=3.216134628D-04 Lambda=-7.65357160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07928108 RMS(Int)= 0.00272692 Iteration 2 RMS(Cart)= 0.00315513 RMS(Int)= 0.00057962 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00057960 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 -0.00020 0.00000 -0.00215 -0.00215 2.06182 R2 2.58978 0.00843 0.00000 0.03302 0.03342 2.62320 R3 2.67495 -0.00382 0.00000 -0.03628 -0.03628 2.63867 R4 2.05070 0.00003 0.00000 0.00208 0.00208 2.05278 R5 2.04217 0.00213 0.00000 0.00023 0.00061 2.04278 R6 3.90612 -0.00170 0.00000 0.10758 0.10781 4.01393 R7 2.05953 -0.00028 0.00000 -0.00175 -0.00175 2.05777 R8 2.59542 0.01015 0.00000 0.03214 0.03175 2.62716 R9 2.04118 0.00698 0.00000 0.02237 0.02198 2.06316 R10 2.05166 0.00077 0.00000 0.00184 0.00184 2.05351 R11 4.52647 -0.01170 0.00000 -0.04464 -0.04477 4.48170 R12 2.04361 0.00093 0.00000 0.00563 0.00563 2.04924 R13 2.04220 0.00099 0.00000 -0.01199 -0.01241 2.02979 R14 2.59247 0.01400 0.00000 0.03832 0.03824 2.63071 R15 2.04394 0.00797 0.00000 0.01226 0.01260 2.05654 R16 2.05406 -0.00024 0.00000 0.00012 0.00012 2.05418 A1 2.08412 0.00032 0.00000 -0.00998 -0.01059 2.07353 A2 2.05766 -0.00086 0.00000 0.01058 0.00994 2.06760 A3 2.11473 0.00110 0.00000 0.00565 0.00649 2.12122 A4 2.08619 0.00070 0.00000 -0.01792 -0.01895 2.06724 A5 2.16500 0.00166 0.00000 0.01540 0.01641 2.18141 A6 1.94948 -0.00059 0.00000 -0.01875 -0.01993 1.92955 A7 1.57291 -0.01506 0.00000 -0.04949 -0.04871 1.52420 A8 2.07278 -0.00074 0.00000 0.00894 0.00843 2.08121 A9 2.08304 0.00059 0.00000 0.00968 0.00925 2.09229 A10 2.09864 0.00093 0.00000 -0.00616 -0.00666 2.09198 A11 2.09124 0.00255 0.00000 0.02110 0.02106 2.11230 A12 2.09023 0.00158 0.00000 -0.00810 -0.00796 2.08227 A13 1.97634 -0.00124 0.00000 -0.02423 -0.02444 1.95190 A14 1.29526 -0.02184 0.00000 -0.03550 -0.03557 1.25968 A15 1.99686 0.00054 0.00000 0.00505 0.00544 2.00230 A16 2.10571 -0.00026 0.00000 -0.01318 -0.01281 2.09289 A17 2.09754 0.00194 0.00000 -0.00632 -0.00766 2.08987 A18 1.55951 -0.01955 0.00000 -0.08200 -0.08295 1.47656 A19 2.15298 -0.00252 0.00000 -0.02573 -0.02604 2.12694 A20 2.07581 0.00049 0.00000 -0.02369 -0.02335 2.05246 A21 1.91319 0.00312 0.00000 0.03518 0.03474 1.94793 A22 1.34352 -0.00938 0.00000 -0.04497 -0.04476 1.29876 D1 -0.00409 -0.00149 0.00000 -0.01274 -0.01279 -0.01689 D2 2.67631 0.00302 0.00000 -0.07415 -0.07429 2.60202 D3 2.88626 0.00097 0.00000 0.01766 0.01719 2.90345 D4 -0.71652 0.00548 0.00000 -0.04375 -0.04431 -0.76083 D5 -0.09354 0.00098 0.00000 -0.03653 -0.03656 -0.13010 D6 2.79358 0.00448 0.00000 0.01667 0.01663 2.81020 D7 -2.98757 -0.00160 0.00000 -0.06363 -0.06359 -3.05116 D8 -0.10046 0.00190 0.00000 -0.01042 -0.01040 -0.11086 D9 2.10275 -0.00396 0.00000 -0.00495 -0.00485 2.09790 D10 -1.46869 0.00049 0.00000 -0.06285 -0.06293 -1.53162 D11 -0.60499 -0.00167 0.00000 0.07854 0.07626 -0.52873 D12 0.84377 -0.00715 0.00000 -0.02863 -0.02804 0.81573 D13 -2.84968 -0.00169 0.00000 -0.05875 -0.05821 -2.90789 D14 -2.55614 -0.00385 0.00000 0.02766 0.02773 -2.52841 D15 0.03360 0.00161 0.00000 -0.00246 -0.00244 0.03116 D16 -2.39811 0.01197 0.00000 0.05629 0.05699 -2.34111 D17 1.26166 0.00609 0.00000 0.08090 0.08148 1.34314 D18 0.94692 0.00115 0.00000 0.01343 0.01363 0.96055 D19 1.80925 -0.00564 0.00000 -0.01158 -0.01154 1.79770 D20 -1.75613 -0.00038 0.00000 -0.04952 -0.04927 -1.80539 D21 2.51072 0.00265 0.00000 -0.06620 -0.06600 2.44471 D22 -0.02714 -0.00054 0.00000 -0.04997 -0.05028 -0.07742 D23 -0.18057 -0.00318 0.00000 -0.03042 -0.03082 -0.21138 D24 -2.71843 -0.00637 0.00000 -0.01419 -0.01509 -2.73352 D25 1.41461 0.00992 0.00000 0.04522 0.04432 1.45892 D26 -2.28260 0.01227 0.00000 0.01470 0.01346 -2.26914 Item Value Threshold Converged? Maximum Force 0.021840 0.000450 NO RMS Force 0.006295 0.000300 NO Maximum Displacement 0.386059 0.001800 NO RMS Displacement 0.079313 0.001200 NO Predicted change in Energy=-3.996854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404632 -0.071660 -0.351337 2 1 0 -2.110250 0.065567 -1.172132 3 6 0 -1.004941 1.038597 0.379757 4 1 0 -1.397308 2.011784 0.098749 5 1 0 -0.732831 1.026717 1.425873 6 6 0 -0.742741 -1.296127 -0.240399 7 1 0 -1.032615 -2.118554 -0.892588 8 6 0 0.421009 -1.388450 0.514527 9 1 0 0.479888 -0.951811 1.513458 10 1 0 1.046033 -2.272593 0.422401 11 6 0 0.989159 1.204946 -0.070480 12 1 0 0.693569 1.816278 -0.915969 13 1 0 1.174726 1.751017 0.835670 14 6 0 1.625230 -0.014749 -0.284329 15 1 0 2.451089 -0.349336 0.340451 16 1 0 1.739597 -0.349654 -1.312133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091070 0.000000 3 C 1.388136 2.139359 0.000000 4 H 2.131518 2.431294 1.086283 0.000000 5 H 2.194590 3.093659 1.080992 1.781333 0.000000 6 C 1.396326 2.142993 2.429872 3.389064 2.858700 7 H 2.149680 2.451495 3.404001 4.263267 3.918911 8 C 2.411768 3.371388 2.818164 3.878239 2.827530 9 H 2.793482 3.867334 2.729783 3.782613 2.322268 10 H 3.383569 4.239298 3.895162 4.942727 3.880304 11 C 2.727423 3.481115 2.051053 2.524847 2.288250 12 H 2.878466 3.315421 2.273462 2.332304 2.853462 13 H 3.374052 4.202747 2.338022 2.688199 2.124082 14 C 3.031137 3.840372 2.910042 3.659142 3.093524 15 H 3.927118 4.823470 3.724519 4.521445 3.634420 16 H 3.299483 3.874704 3.510302 4.172188 3.937509 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 C 1.390234 2.150824 0.000000 9 H 2.165500 3.072135 1.091780 0.000000 10 H 2.143012 2.464488 1.086670 1.804270 0.000000 11 C 3.046919 3.976063 2.718589 2.723934 3.512754 12 H 3.493772 4.296878 3.520070 3.689186 4.316750 13 H 3.757618 4.778368 3.244607 2.871842 4.046825 14 C 2.692795 3.443851 1.993834 2.328504 2.435733 15 H 3.381471 4.097158 2.287200 2.371614 2.383236 16 H 2.864686 3.315144 2.480818 3.151734 2.680921 11 12 13 14 15 11 C 0.000000 12 H 1.084413 0.000000 13 H 1.074121 1.817693 0.000000 14 C 1.392111 2.149330 2.138990 0.000000 15 H 2.172992 3.058978 2.507155 1.088275 0.000000 16 H 2.126415 2.437700 3.056952 1.087024 1.799237 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 -1.422347 0.298411 -0.290896 2 1 0 -2.116572 0.581432 -1.083602 3 6 0 -0.756039 1.298893 0.403359 4 1 0 -0.937058 2.332426 0.122198 5 1 0 -0.446626 1.235406 1.437176 6 6 0 -1.041527 -1.040925 -0.186577 7 1 0 -1.534011 -1.784255 -0.811624 8 6 0 0.106074 -1.381618 0.520312 9 1 0 0.304173 -0.960999 1.508148 10 1 0 0.516683 -2.382448 0.417409 11 6 0 1.203637 1.018221 -0.133031 12 1 0 1.012103 1.673126 -0.975862 13 1 0 1.545096 1.516943 0.754898 14 6 0 1.545798 -0.313274 -0.352162 15 1 0 2.305036 -0.816808 0.243114 16 1 0 1.537599 -0.673065 -1.377884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4976228 3.9416483 2.4751807 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4440689971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.000187 -0.012206 -0.008815 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110898848274 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0053 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 0.003024900 -0.026770152 -0.008564068 2 1 -0.003000152 -0.001321361 0.002093567 3 6 0.031773658 0.019741328 0.002381555 4 1 -0.000058362 0.000651954 -0.000040780 5 1 -0.003479684 -0.006255928 0.002479928 6 6 -0.022211068 0.016518126 -0.015263193 7 1 0.000192033 0.000129538 -0.000429968 8 6 0.039539908 0.014453967 0.001179497 9 1 -0.001649303 -0.000644306 -0.001339742 10 1 -0.001545807 -0.001647989 0.001030432 11 6 -0.038787438 0.020729063 0.004324475 12 1 0.004512300 0.001894216 -0.001860632 13 1 0.004521862 0.004655430 0.003077192 14 6 -0.010976977 -0.042374603 0.010294104 15 1 0.000470183 0.004127938 0.000024528 16 1 -0.002326053 -0.003887221 0.000613105 ------------------------------------------------------------------- Cartesian Forces: Max 0.042374603 RMS 0.013809213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060326333 RMS 0.014658491 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.30212 0.00740 0.00909 0.01250 0.01373 Eigenvalues --- 0.01866 0.02104 0.02492 0.02550 0.02812 Eigenvalues --- 0.03128 0.03365 0.05848 0.06542 0.06818 Eigenvalues --- 0.08115 0.08238 0.08573 0.08999 0.09180 Eigenvalues --- 0.10411 0.10911 0.11277 0.11400 0.12016 Eigenvalues --- 0.13524 0.16172 0.24082 0.25662 0.26210 Eigenvalues --- 0.26857 0.27056 0.27617 0.27811 0.28013 Eigenvalues --- 0.28064 0.28843 0.32192 0.45652 0.69516 Eigenvalues --- 0.69694 0.81086 Eigenvectors required to have negative eigenvalues: A14 A7 A18 D21 A22 1 0.32818 0.32210 0.31793 0.29250 0.28982 D2 R14 R3 D4 R11 1 0.22786 -0.20899 0.20193 0.19891 0.18062 RFO step: Lambda0=2.615043595D-02 Lambda=-1.78028999D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07876962 RMS(Int)= 0.00486083 Iteration 2 RMS(Cart)= 0.00497351 RMS(Int)= 0.00136844 Iteration 3 RMS(Cart)= 0.00002988 RMS(Int)= 0.00136831 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00136831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06182 0.00020 0.00000 0.00011 0.00011 2.06193 R2 2.62320 0.01696 0.00000 -0.01967 -0.01938 2.60381 R3 2.63867 -0.01978 0.00000 0.02788 0.02764 2.66631 R4 2.05278 0.00062 0.00000 -0.00490 -0.00490 2.04788 R5 2.04278 0.00212 0.00000 0.00439 0.00502 2.04780 R6 4.01393 -0.01932 0.00000 0.01745 0.01739 4.03133 R7 2.05777 0.00011 0.00000 0.00129 0.00129 2.05906 R8 2.62716 0.01689 0.00000 -0.01591 -0.01644 2.61073 R9 2.06316 0.00259 0.00000 -0.00136 -0.00185 2.06132 R10 2.05351 0.00036 0.00000 -0.00502 -0.00502 2.04849 R11 4.48170 -0.02835 0.00000 -0.04326 -0.04314 4.43856 R12 2.04924 0.00129 0.00000 -0.00252 -0.00252 2.04672 R13 2.02979 0.00601 0.00000 0.01418 0.01374 2.04353 R14 2.63071 0.03169 0.00000 -0.02124 -0.02109 2.60962 R15 2.05654 0.00725 0.00000 -0.00273 -0.00217 2.05437 R16 2.05418 0.00037 0.00000 -0.00427 -0.00427 2.04990 A1 2.07353 0.00343 0.00000 0.01281 0.01343 2.08696 A2 2.06760 0.00269 0.00000 -0.01128 -0.01075 2.05685 A3 2.12122 -0.00605 0.00000 0.00366 0.00207 2.12329 A4 2.06724 -0.00069 0.00000 0.03415 0.03257 2.09981 A5 2.18141 0.00121 0.00000 -0.01489 -0.01618 2.16523 A6 1.92955 -0.00110 0.00000 0.02850 0.02631 1.95586 A7 1.52420 -0.04722 0.00000 0.02501 0.02456 1.54876 A8 2.08121 0.00396 0.00000 -0.01769 -0.01664 2.06457 A9 2.09229 -0.00816 0.00000 0.01674 0.01433 2.10662 A10 2.09198 0.00433 0.00000 0.00391 0.00507 2.09705 A11 2.11230 -0.00269 0.00000 0.01045 0.00638 2.11868 A12 2.08227 0.00125 0.00000 0.02340 0.02284 2.10512 A13 1.95190 0.00111 0.00000 0.02015 0.01914 1.97104 A14 1.25968 -0.06033 0.00000 0.05915 0.06128 1.32097 A15 2.00230 0.00557 0.00000 0.00605 0.00403 2.00633 A16 2.09289 0.00062 0.00000 0.02064 0.01861 2.11150 A17 2.08987 -0.00912 0.00000 0.01888 0.01775 2.10763 A18 1.47656 -0.04612 0.00000 0.01494 0.01096 1.48751 A19 2.12694 -0.01079 0.00000 -0.00115 -0.00133 2.12561 A20 2.05246 0.00247 0.00000 0.03930 0.03685 2.08931 A21 1.94793 0.00286 0.00000 0.02408 0.02064 1.96857 A22 1.29876 -0.03601 0.00000 0.04803 0.05070 1.34947 D1 -0.01689 -0.00051 0.00000 0.00120 0.00052 -0.01636 D2 2.60202 -0.00221 0.00000 0.12114 0.12143 2.72345 D3 2.90345 0.00022 0.00000 0.02695 0.02590 2.92935 D4 -0.76083 -0.00148 0.00000 0.14689 0.14680 -0.61403 D5 -0.13010 0.00125 0.00000 0.06409 0.06402 -0.06608 D6 2.81020 0.00248 0.00000 0.08113 0.08070 2.89091 D7 -3.05116 0.00042 0.00000 0.03547 0.03613 -3.01503 D8 -0.11086 0.00165 0.00000 0.05251 0.05281 -0.05805 D9 2.09790 0.00184 0.00000 -0.02486 -0.02652 2.07138 D10 -1.53162 0.00030 0.00000 0.08977 0.08854 -1.44308 D11 -0.52873 -0.00674 0.00000 -0.15706 -0.15758 -0.68630 D12 0.81573 -0.00101 0.00000 -0.12895 -0.12884 0.68689 D13 -2.90789 -0.00125 0.00000 -0.01764 -0.01706 -2.92495 D14 -2.52841 0.00017 0.00000 -0.11429 -0.11433 -2.64274 D15 0.03116 -0.00007 0.00000 -0.00299 -0.00255 0.02861 D16 -2.34111 0.00393 0.00000 0.09008 0.09127 -2.24984 D17 1.34314 0.00400 0.00000 -0.01497 -0.01418 1.32896 D18 0.96055 -0.01106 0.00000 -0.00184 -0.00396 0.95659 D19 1.79770 -0.00249 0.00000 0.02125 0.02090 1.81860 D20 -1.80539 -0.00856 0.00000 0.12678 0.12732 -1.67807 D21 2.44471 -0.01073 0.00000 0.15208 0.15268 2.59739 D22 -0.07742 -0.00214 0.00000 0.03199 0.03168 -0.04574 D23 -0.21138 -0.00546 0.00000 0.04491 0.04366 -0.16772 D24 -2.73352 0.00313 0.00000 -0.07518 -0.07733 -2.81085 D25 1.45892 0.01626 0.00000 0.03347 0.03208 1.49101 D26 -2.26914 0.00836 0.00000 0.15269 0.15134 -2.11780 Item Value Threshold Converged? Maximum Force 0.060326 0.000450 NO RMS Force 0.014658 0.000300 NO Maximum Displacement 0.212768 0.001800 NO RMS Displacement 0.078299 0.001200 NO Predicted change in Energy= 4.011558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413484 -0.054816 -0.343631 2 1 0 -2.134184 0.082421 -1.151293 3 6 0 -1.033549 1.027375 0.419954 4 1 0 -1.435325 2.011978 0.211341 5 1 0 -0.644415 0.951844 1.428499 6 6 0 -0.732334 -1.288302 -0.270590 7 1 0 -0.999920 -2.068924 -0.982119 8 6 0 0.387829 -1.429409 0.525632 9 1 0 0.448544 -0.961328 1.509025 10 1 0 1.024601 -2.301779 0.433042 11 6 0 1.027995 1.237438 -0.139299 12 1 0 0.673120 1.775093 -1.009960 13 1 0 1.169043 1.843582 0.745067 14 6 0 1.660233 0.016353 -0.266786 15 1 0 2.429471 -0.305828 0.430579 16 1 0 1.767356 -0.433725 -1.247942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091127 0.000000 3 C 1.377879 2.138493 0.000000 4 H 2.140119 2.463405 1.083691 0.000000 5 H 2.178366 3.103326 1.083649 1.797470 0.000000 6 C 1.410953 2.149349 2.435146 3.408563 2.812985 7 H 2.152981 2.437921 3.399118 4.274071 3.881043 8 C 2.426901 3.385004 2.840293 3.907148 2.747919 9 H 2.778713 3.851906 2.708802 3.751465 2.204828 10 H 3.405337 4.262915 3.914003 4.970803 3.789804 11 C 2.769926 3.515334 2.146358 2.605917 2.310089 12 H 2.854203 3.281169 2.348713 2.448108 2.891319 13 H 3.385059 4.196329 2.371351 2.663823 2.133286 14 C 3.075501 3.896706 2.958080 3.713974 3.010073 15 H 3.928195 4.845617 3.710802 4.511867 3.467905 16 H 3.328527 3.936719 3.572359 4.285806 3.860023 6 7 8 9 10 6 C 0.000000 7 H 1.089608 0.000000 8 C 1.381537 2.146657 0.000000 9 H 2.160651 3.087169 1.090801 0.000000 10 H 2.146870 2.481046 1.084012 1.812841 0.000000 11 C 3.081453 3.969233 2.822059 2.808434 3.585197 12 H 3.450559 4.192410 3.564865 3.726086 4.338972 13 H 3.802037 4.795338 3.372079 2.995040 4.159596 14 C 2.725163 3.454923 2.082587 2.361685 2.503502 15 H 3.384361 4.106695 2.332332 2.348787 2.440796 16 H 2.816730 3.225268 2.457650 3.101370 2.620499 11 12 13 14 15 11 C 0.000000 12 H 1.083079 0.000000 13 H 1.081391 1.825034 0.000000 14 C 1.380951 2.149387 2.145665 0.000000 15 H 2.161149 3.080609 2.511483 1.087127 0.000000 16 H 2.137411 2.476461 3.084831 1.084763 1.808918 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 -1.403705 0.400655 -0.297286 2 1 0 -2.083082 0.732939 -1.083793 3 6 0 -0.712967 1.334425 0.443999 4 1 0 -0.830882 2.391885 0.238425 5 1 0 -0.328211 1.153980 1.440843 6 6 0 -1.091338 -0.973802 -0.233392 7 1 0 -1.588525 -1.649265 -0.928951 8 6 0 -0.029985 -1.421204 0.529499 9 1 0 0.190239 -0.988033 1.506081 10 1 0 0.335124 -2.436595 0.425771 11 6 0 1.306429 0.960937 -0.180020 12 1 0 1.087766 1.575703 -1.044490 13 1 0 1.639067 1.504233 0.693816 14 6 0 1.568881 -0.388092 -0.315174 15 1 0 2.239771 -0.911585 0.361366 16 1 0 1.514845 -0.850775 -1.294825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4162751 3.8182813 2.4213951 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7666635547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 -0.003400 0.006011 0.030433 Ang= -3.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.114504160495 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0054 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 0.001986638 -0.001450663 0.000399552 2 1 -0.000480499 -0.000310770 0.000417978 3 6 0.000555608 0.002015328 0.000751442 4 1 0.000043471 -0.000223197 -0.000093019 5 1 -0.000643304 -0.003273604 -0.000443590 6 6 -0.000745059 0.002971931 -0.001568736 7 1 0.000973605 0.000545893 -0.000877087 8 6 0.003310908 -0.000649390 0.002291773 9 1 0.000986462 0.000909871 -0.003436307 10 1 -0.001277242 -0.000739206 0.000640637 11 6 -0.001981854 0.002084846 -0.000516796 12 1 0.000082259 -0.000289767 0.000196926 13 1 0.001963072 0.001447531 -0.000630176 14 6 -0.000485441 -0.002299776 0.001858320 15 1 -0.002429700 0.001061237 0.000340102 16 1 -0.001858924 -0.001800265 0.000668982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436307 RMS 0.001500117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007904825 RMS 0.002106652 Search for a saddle point. Step number 7 out of a maximum of 74 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 --- -0.26445 0.00579 0.00792 0.01073 0.01361 Eigenvalues --- 0.01906 0.02102 0.02484 0.02561 0.03009 Eigenvalues --- 0.03130 0.03385 0.05225 0.06581 0.06638 Eigenvalues --- 0.08345 0.08475 0.08730 0.08941 0.09313 Eigenvalues --- 0.10379 0.10877 0.11307 0.11433 0.12001 Eigenvalues --- 0.13401 0.16164 0.24128 0.25612 0.26376 Eigenvalues --- 0.26891 0.27026 0.27624 0.27797 0.28026 Eigenvalues --- 0.28039 0.28884 0.31742 0.45742 0.69572 Eigenvalues --- 0.69836 0.81316 Eigenvectors required to have negative eigenvalues: A7 D21 A14 A22 A18 1 0.33000 0.30367 0.28736 0.28503 0.28282 D2 D4 R11 R14 R3 1 0.23997 0.22927 0.21134 -0.19675 0.19298 RFO step: Lambda0=2.906187597D-04 Lambda=-2.89655763D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08683096 RMS(Int)= 0.00557191 Iteration 2 RMS(Cart)= 0.00919958 RMS(Int)= 0.00142612 Iteration 3 RMS(Cart)= 0.00004523 RMS(Int)= 0.00142595 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00142595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06193 -0.00003 0.00000 -0.00191 -0.00191 2.06003 R2 2.60381 -0.00059 0.00000 -0.00435 -0.00500 2.59882 R3 2.66631 -0.00261 0.00000 0.00497 0.00473 2.67104 R4 2.04788 -0.00020 0.00000 -0.00463 -0.00463 2.04325 R5 2.04780 -0.00077 0.00000 -0.00743 -0.00770 2.04010 R6 4.03133 -0.00002 0.00000 0.25061 0.25008 4.28141 R7 2.05906 -0.00006 0.00000 -0.00028 -0.00028 2.05878 R8 2.61073 0.00003 0.00000 -0.00435 -0.00395 2.60678 R9 2.06132 -0.00132 0.00000 -0.01446 -0.01402 2.04729 R10 2.04849 -0.00021 0.00000 -0.00373 -0.00373 2.04475 R11 4.43856 -0.00468 0.00000 -0.04380 -0.04334 4.39523 R12 2.04672 -0.00033 0.00000 -0.00306 -0.00306 2.04366 R13 2.04353 0.00024 0.00000 -0.00241 -0.00185 2.04169 R14 2.60962 0.00178 0.00000 -0.00557 -0.00530 2.60432 R15 2.05437 -0.00033 0.00000 -0.01360 -0.01392 2.04045 R16 2.04990 -0.00004 0.00000 0.00065 0.00065 2.05056 A1 2.08696 0.00058 0.00000 0.01055 0.01207 2.09903 A2 2.05685 0.00065 0.00000 0.00385 0.00539 2.06224 A3 2.12329 -0.00115 0.00000 -0.01329 -0.01658 2.10671 A4 2.09981 0.00011 0.00000 0.01181 0.01309 2.11290 A5 2.16523 -0.00024 0.00000 -0.03704 -0.03820 2.12703 A6 1.95586 0.00048 0.00000 0.02809 0.02841 1.98427 A7 1.54876 -0.00682 0.00000 -0.09468 -0.09647 1.45228 A8 2.06457 0.00082 0.00000 0.00107 0.00198 2.06655 A9 2.10662 -0.00122 0.00000 -0.00260 -0.00484 2.10178 A10 2.09705 0.00051 0.00000 0.00016 0.00138 2.09843 A11 2.11868 -0.00070 0.00000 -0.01016 -0.01191 2.10677 A12 2.10512 0.00018 0.00000 -0.00154 -0.00064 2.10448 A13 1.97104 0.00078 0.00000 0.01758 0.01801 1.98905 A14 1.32097 -0.00790 0.00000 0.04317 0.04795 1.36892 A15 2.00633 0.00102 0.00000 -0.01195 -0.01294 1.99340 A16 2.11150 0.00063 0.00000 0.00439 0.00368 2.11518 A17 2.10763 -0.00155 0.00000 0.00369 0.00586 2.11348 A18 1.48751 -0.00696 0.00000 -0.06903 -0.07276 1.41475 A19 2.12561 -0.00184 0.00000 -0.00463 -0.00340 2.12221 A20 2.08931 0.00083 0.00000 0.01141 0.01097 2.10028 A21 1.96857 0.00100 0.00000 0.00688 0.00593 1.97450 A22 1.34947 -0.00520 0.00000 -0.00848 -0.00783 1.34164 D1 -0.01636 -0.00014 0.00000 0.01864 0.01813 0.00177 D2 2.72345 0.00103 0.00000 0.03409 0.03482 2.75827 D3 2.92935 0.00038 0.00000 0.02578 0.02414 2.95348 D4 -0.61403 0.00155 0.00000 0.04122 0.04082 -0.57321 D5 -0.06608 0.00067 0.00000 0.03721 0.03737 -0.02870 D6 2.89091 0.00140 0.00000 0.02887 0.02868 2.91959 D7 -3.01503 0.00016 0.00000 0.02942 0.03070 -2.98433 D8 -0.05805 0.00090 0.00000 0.02108 0.02202 -0.03603 D9 2.07138 -0.00082 0.00000 0.04325 0.03937 2.11074 D10 -1.44308 0.00020 0.00000 0.05572 0.05316 -1.38992 D11 -0.68630 -0.00141 0.00000 -0.16162 -0.15904 -0.84534 D12 0.68689 -0.00211 0.00000 -0.06439 -0.06296 0.62393 D13 -2.92495 -0.00126 0.00000 -0.04508 -0.04449 -2.96943 D14 -2.64274 -0.00133 0.00000 -0.07279 -0.07176 -2.71450 D15 0.02861 -0.00049 0.00000 -0.05349 -0.05329 -0.02468 D16 -2.24984 0.00205 0.00000 0.05016 0.05074 -2.19910 D17 1.32896 0.00137 0.00000 0.03631 0.03742 1.36638 D18 0.95659 -0.00077 0.00000 -0.04282 -0.04314 0.91345 D19 1.81860 -0.00018 0.00000 0.09866 0.09919 1.91779 D20 -1.67807 0.00027 0.00000 0.08797 0.08983 -1.58823 D21 2.59739 -0.00004 0.00000 0.06025 0.06092 2.65832 D22 -0.04574 -0.00029 0.00000 0.02630 0.02639 -0.01934 D23 -0.16772 -0.00055 0.00000 0.07489 0.07423 -0.09349 D24 -2.81085 -0.00080 0.00000 0.04094 0.03970 -2.77115 D25 1.49101 0.00335 0.00000 0.07772 0.07624 1.56724 D26 -2.11780 0.00361 0.00000 0.11100 0.11006 -2.00775 Item Value Threshold Converged? Maximum Force 0.007905 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.272715 0.001800 NO RMS Displacement 0.089377 0.001200 NO Predicted change in Energy=-1.606690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406119 -0.035214 -0.338089 2 1 0 -2.126628 0.131896 -1.138902 3 6 0 -1.017913 1.005110 0.473265 4 1 0 -1.417884 2.000023 0.334508 5 1 0 -0.602923 0.837554 1.455702 6 6 0 -0.721556 -1.271363 -0.303981 7 1 0 -0.960276 -2.017053 -1.061532 8 6 0 0.375571 -1.439907 0.515030 9 1 0 0.418261 -0.964401 1.487544 10 1 0 0.995728 -2.322479 0.429748 11 6 0 1.015469 1.248365 -0.203079 12 1 0 0.634093 1.692117 -1.112579 13 1 0 1.174398 1.952561 0.600752 14 6 0 1.657788 0.029156 -0.218610 15 1 0 2.401386 -0.227937 0.520885 16 1 0 1.775582 -0.516458 -1.149142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090119 0.000000 3 C 1.375235 2.142623 0.000000 4 H 2.143528 2.482570 1.081241 0.000000 5 H 2.150473 3.090567 1.079572 1.809026 0.000000 6 C 1.413455 2.154172 2.423688 3.405070 2.749197 7 H 2.156346 2.446292 3.390042 4.277292 3.822688 8 C 2.423921 3.386304 2.814542 3.883579 2.651253 9 H 2.743117 3.817925 2.640139 3.672701 2.071442 10 H 3.404413 4.270097 3.889665 4.951628 3.687014 11 C 2.744065 3.463386 2.156678 2.602921 2.353618 12 H 2.783158 3.171208 2.390816 2.529719 2.975997 13 H 3.389947 4.151867 2.391683 2.606351 2.265624 14 C 3.066911 3.896062 2.930964 3.694593 2.927053 15 H 3.907950 4.836040 3.635145 4.425536 3.321901 16 H 3.318527 3.955718 3.570852 4.328062 3.778339 6 7 8 9 10 6 C 0.000000 7 H 1.089461 0.000000 8 C 1.379446 2.145490 0.000000 9 H 2.145453 3.083217 1.083381 0.000000 10 H 2.142958 2.478538 1.082036 1.815703 0.000000 11 C 3.062101 3.911964 2.855163 2.848017 3.626539 12 H 3.357652 4.037642 3.539141 3.723481 4.315847 13 H 3.847970 4.803942 3.486304 3.141148 4.282188 14 C 2.712916 3.428082 2.083375 2.331211 2.527623 15 H 3.394394 4.123803 2.360685 2.325854 2.524141 16 H 2.742239 3.121598 2.362679 2.999181 2.522454 11 12 13 14 15 11 C 0.000000 12 H 1.081459 0.000000 13 H 1.080415 1.815287 0.000000 14 C 1.378146 2.147690 2.145812 0.000000 15 H 2.150432 3.078658 2.503288 1.079762 0.000000 16 H 2.141823 2.486390 3.085386 1.085108 1.806617 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 -1.367954 0.487059 -0.296412 2 1 0 -2.016347 0.882406 -1.078490 3 6 0 -0.636121 1.341267 0.494804 4 1 0 -0.690722 2.412483 0.358430 5 1 0 -0.271035 1.045798 1.466857 6 6 0 -1.127004 -0.905463 -0.270377 7 1 0 -1.619332 -1.530606 -1.014510 8 6 0 -0.123026 -1.426001 0.519522 9 1 0 0.101666 -0.991746 1.486295 10 1 0 0.169878 -2.463332 0.424899 11 6 0 1.343802 0.903024 -0.239435 12 1 0 1.103330 1.448224 -1.141922 13 1 0 1.748508 1.515175 0.553521 14 6 0 1.549005 -0.459572 -0.262002 15 1 0 2.187849 -0.947442 0.458934 16 1 0 1.453984 -1.012834 -1.190621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4233662 3.8402703 2.4487670 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0482274074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999655 -0.002285 0.001418 0.026128 Ang= -3.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113150477870 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 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 0.000320774 -0.001474498 -0.001431769 2 1 -0.000359235 -0.000199835 0.000303896 3 6 -0.001782150 0.001567581 -0.001267183 4 1 -0.000055900 0.000254987 0.000287131 5 1 0.001592466 0.000089560 0.002198881 6 6 -0.000532996 0.000928729 -0.002419745 7 1 0.000004570 0.000219743 -0.000124413 8 6 -0.001686534 -0.003183556 0.000996267 9 1 0.001877008 0.000801683 0.001529332 10 1 0.000333895 -0.000355753 0.000646372 11 6 0.000102724 0.001560668 0.000498329 12 1 -0.000902654 -0.000397410 -0.000314326 13 1 0.000515053 0.000837729 0.000523070 14 6 0.000567424 -0.000690290 -0.003523294 15 1 -0.000132158 -0.000272513 0.002670780 16 1 0.000137713 0.000313172 -0.000573330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523294 RMS 0.001236970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612025 RMS 0.000978494 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18835 0.00391 0.00770 0.01133 0.01326 Eigenvalues --- 0.01763 0.02089 0.02487 0.02582 0.02936 Eigenvalues --- 0.03126 0.03364 0.04850 0.06565 0.06682 Eigenvalues --- 0.08379 0.08503 0.08748 0.08853 0.09328 Eigenvalues --- 0.10368 0.10858 0.11309 0.11440 0.11995 Eigenvalues --- 0.13365 0.16191 0.24163 0.25582 0.26421 Eigenvalues --- 0.26881 0.26995 0.27624 0.27777 0.28026 Eigenvalues --- 0.28033 0.28868 0.31384 0.45825 0.69593 Eigenvalues --- 0.69931 0.81507 Eigenvectors required to have negative eigenvalues: A7 D21 R11 A22 D2 1 0.31281 0.30405 0.27496 0.26373 0.25126 D4 A14 A18 D24 R3 1 0.24635 0.24228 0.24156 -0.18972 0.18546 RFO step: Lambda0=2.063536016D-05 Lambda=-5.58379172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03715716 RMS(Int)= 0.00124848 Iteration 2 RMS(Cart)= 0.00160451 RMS(Int)= 0.00025250 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00025249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 -0.00002 0.00000 0.00021 0.00021 2.06023 R2 2.59882 0.00236 0.00000 0.00214 0.00208 2.60090 R3 2.67104 0.00047 0.00000 -0.00202 -0.00218 2.66886 R4 2.04325 0.00022 0.00000 0.00012 0.00012 2.04337 R5 2.04010 0.00261 0.00000 0.00860 0.00871 2.04880 R6 4.28141 0.00038 0.00000 0.01703 0.01698 4.29839 R7 2.05878 -0.00006 0.00000 0.00069 0.00069 2.05947 R8 2.60678 0.00212 0.00000 0.00117 0.00105 2.60783 R9 2.04729 0.00167 0.00000 0.00402 0.00402 2.05131 R10 2.04475 0.00043 0.00000 0.00161 0.00161 2.04636 R11 4.39523 0.00063 0.00000 -0.10943 -0.10942 4.28581 R12 2.04366 0.00042 0.00000 0.00100 0.00100 2.04466 R13 2.04169 0.00082 0.00000 0.00466 0.00470 2.04639 R14 2.60432 0.00178 0.00000 0.00308 0.00325 2.60757 R15 2.04045 0.00250 0.00000 0.01096 0.01109 2.05154 R16 2.05056 0.00035 0.00000 -0.00370 -0.00370 2.04686 A1 2.09903 -0.00049 0.00000 -0.00327 -0.00293 2.09610 A2 2.06224 -0.00044 0.00000 -0.00013 0.00014 2.06238 A3 2.10671 0.00102 0.00000 0.00374 0.00313 2.10984 A4 2.11290 0.00030 0.00000 0.00050 0.00070 2.11360 A5 2.12703 -0.00009 0.00000 -0.00362 -0.00413 2.12290 A6 1.98427 -0.00014 0.00000 -0.00100 -0.00084 1.98343 A7 1.45228 0.00133 0.00000 -0.02163 -0.02091 1.43137 A8 2.06655 -0.00046 0.00000 -0.00438 -0.00403 2.06252 A9 2.10178 0.00064 0.00000 0.00908 0.00839 2.11017 A10 2.09843 -0.00009 0.00000 -0.00369 -0.00340 2.09503 A11 2.10677 0.00116 0.00000 0.01874 0.01856 2.12533 A12 2.10448 0.00046 0.00000 0.00135 0.00146 2.10593 A13 1.98905 -0.00116 0.00000 -0.01466 -0.01462 1.97444 A14 1.36892 0.00175 0.00000 0.03539 0.03492 1.40384 A15 1.99340 -0.00020 0.00000 -0.00068 -0.00099 1.99241 A16 2.11518 -0.00048 0.00000 -0.00220 -0.00248 2.11270 A17 2.11348 0.00084 0.00000 -0.00707 -0.00696 2.10653 A18 1.41475 0.00071 0.00000 -0.01543 -0.01492 1.39983 A19 2.12221 -0.00026 0.00000 -0.03024 -0.02992 2.09229 A20 2.10028 -0.00026 0.00000 0.01496 0.01469 2.11497 A21 1.97450 0.00068 0.00000 0.02496 0.02481 1.99931 A22 1.34164 0.00242 0.00000 0.05868 0.05859 1.40023 D1 0.00177 0.00001 0.00000 0.00181 0.00175 0.00352 D2 2.75827 0.00020 0.00000 -0.01135 -0.01158 2.74668 D3 2.95348 0.00054 0.00000 0.00393 0.00391 2.95739 D4 -0.57321 0.00073 0.00000 -0.00923 -0.00943 -0.58264 D5 -0.02870 0.00038 0.00000 0.03149 0.03138 0.00268 D6 2.91959 0.00085 0.00000 0.03693 0.03670 2.95629 D7 -2.98433 -0.00013 0.00000 0.02977 0.02961 -2.95472 D8 -0.03603 0.00034 0.00000 0.03520 0.03492 -0.00111 D9 2.11074 0.00008 0.00000 0.01087 0.01085 2.12160 D10 -1.38992 0.00034 0.00000 -0.00104 -0.00118 -1.39110 D11 -0.84534 0.00101 0.00000 -0.02121 -0.02114 -0.86648 D12 0.62393 -0.00090 0.00000 -0.01534 -0.01555 0.60838 D13 -2.96943 0.00000 0.00000 -0.00504 -0.00492 -2.97436 D14 -2.71450 -0.00046 0.00000 -0.00985 -0.01017 -2.72467 D15 -0.02468 0.00044 0.00000 0.00045 0.00046 -0.02422 D16 -2.19910 0.00207 0.00000 0.04037 0.04070 -2.15840 D17 1.36638 0.00087 0.00000 0.02749 0.02765 1.39403 D18 0.91345 0.00043 0.00000 -0.06793 -0.06829 0.84516 D19 1.91779 0.00016 0.00000 0.04250 0.04252 1.96032 D20 -1.58823 0.00049 0.00000 0.01369 0.01359 -1.57464 D21 2.65832 0.00120 0.00000 0.05792 0.05799 2.71630 D22 -0.01934 0.00062 0.00000 0.02682 0.02687 0.00753 D23 -0.09349 0.00077 0.00000 0.08852 0.08870 -0.00479 D24 -2.77115 0.00019 0.00000 0.05742 0.05758 -2.71356 D25 1.56724 -0.00040 0.00000 0.00847 0.00879 1.57603 D26 -2.00775 -0.00007 0.00000 0.03634 0.03665 -1.97110 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.126054 0.001800 NO RMS Displacement 0.036568 0.001200 NO Predicted change in Energy=-2.840899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403573 -0.030111 -0.327720 2 1 0 -2.141156 0.139401 -1.112473 3 6 0 -1.003739 1.010060 0.480041 4 1 0 -1.411982 2.003447 0.354593 5 1 0 -0.576504 0.836282 1.461221 6 6 0 -0.717467 -1.264467 -0.313072 7 1 0 -0.953016 -1.993333 -1.088307 8 6 0 0.372541 -1.459769 0.510427 9 1 0 0.433573 -1.006616 1.494935 10 1 0 0.988492 -2.344809 0.410654 11 6 0 0.998890 1.249806 -0.228614 12 1 0 0.626030 1.671489 -1.152660 13 1 0 1.168938 1.978477 0.554203 14 6 0 1.651867 0.034316 -0.213441 15 1 0 2.347509 -0.195947 0.587590 16 1 0 1.814575 -0.526256 -1.125856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090229 0.000000 3 C 1.376336 2.141930 0.000000 4 H 2.144989 2.481662 1.081303 0.000000 5 H 2.152903 3.091550 1.084179 1.812436 0.000000 6 C 1.412300 2.153318 2.425790 3.406962 2.753386 7 H 2.153075 2.441478 3.388607 4.273974 3.827346 8 C 2.429196 3.392613 2.827566 3.899060 2.660178 9 H 2.765997 3.839422 2.676352 3.710382 2.101825 10 H 3.409546 4.276203 3.902429 4.967167 3.697600 11 C 2.723938 3.445881 2.137801 2.592375 2.347001 12 H 2.774032 3.163262 2.399864 2.556462 2.996003 13 H 3.380833 4.137238 2.379886 2.588748 2.274612 14 C 3.058256 3.899529 2.912944 3.686097 2.900566 15 H 3.864701 4.811527 3.563270 4.361811 3.221581 16 H 3.352560 4.011370 3.589160 4.359104 3.777133 6 7 8 9 10 6 C 0.000000 7 H 1.089824 0.000000 8 C 1.380004 2.144234 0.000000 9 H 2.158766 3.093441 1.085508 0.000000 10 H 2.145044 2.477877 1.082888 1.809520 0.000000 11 C 3.045420 3.881618 2.877550 2.895107 3.651031 12 H 3.336124 3.991045 3.554559 3.770815 4.325041 13 H 3.850633 4.793308 3.529547 3.215046 4.329431 14 C 2.703795 3.414991 2.095937 2.342292 2.547508 15 H 3.368532 4.114935 2.345996 2.267953 2.548694 16 H 2.759856 3.132616 2.372410 3.001076 2.520002 11 12 13 14 15 11 C 0.000000 12 H 1.081990 0.000000 13 H 1.082904 1.817243 0.000000 14 C 1.379864 2.148211 2.145288 0.000000 15 H 2.138964 3.078844 2.473513 1.085629 0.000000 16 H 2.150530 2.498688 3.084336 1.083150 1.824560 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 -1.337368 0.555882 -0.286513 2 1 0 -1.978261 0.993031 -1.052514 3 6 0 -0.557559 1.366902 0.506234 4 1 0 -0.568568 2.441589 0.387310 5 1 0 -0.201018 1.040484 1.476684 6 6 0 -1.161470 -0.845420 -0.284575 7 1 0 -1.671890 -1.429147 -1.050376 8 6 0 -0.202382 -1.438263 0.511099 9 1 0 0.048656 -1.046404 1.491790 10 1 0 0.035907 -2.488647 0.399025 11 6 0 1.370898 0.845979 -0.255268 12 1 0 1.158787 1.381752 -1.171051 13 1 0 1.820696 1.453929 0.519819 14 6 0 1.523129 -0.525458 -0.252021 15 1 0 2.102869 -1.003408 0.531595 16 1 0 1.441335 -1.100905 -1.166016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3902144 3.8691345 2.4548950 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0269907809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.002516 0.000380 0.023965 Ang= -2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112971676626 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0054 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 -0.000227829 -0.001524257 -0.001737644 2 1 -0.000032717 -0.000124536 0.000002484 3 6 0.000334914 0.000569876 0.000789162 4 1 0.000084529 0.000173049 0.000149254 5 1 0.000645815 0.000488121 0.000379000 6 6 -0.000404435 0.000264765 -0.000388005 7 1 -0.000086916 -0.000040213 0.000072447 8 6 -0.001227644 -0.001625235 0.000261244 9 1 0.000288433 0.000811133 -0.000367086 10 1 0.000053911 0.000052148 0.000045815 11 6 0.000261776 0.001702335 -0.000102021 12 1 -0.000785058 -0.000328966 -0.000109442 13 1 -0.000430623 0.000106926 -0.000073236 14 6 0.001365050 -0.000243371 0.002225663 15 1 0.000399070 -0.000550908 -0.001185575 16 1 -0.000238275 0.000269132 0.000037941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225663 RMS 0.000730569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361319 RMS 0.000663018 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17906 0.00208 0.00489 0.01140 0.01289 Eigenvalues --- 0.01965 0.02081 0.02540 0.02587 0.02910 Eigenvalues --- 0.03139 0.03353 0.04740 0.06599 0.06868 Eigenvalues --- 0.08375 0.08587 0.08758 0.08856 0.09334 Eigenvalues --- 0.10370 0.10856 0.11314 0.11486 0.12032 Eigenvalues --- 0.13383 0.16203 0.24162 0.25596 0.26420 Eigenvalues --- 0.26883 0.26992 0.27645 0.27801 0.28025 Eigenvalues --- 0.28039 0.28870 0.31327 0.45849 0.69622 Eigenvalues --- 0.69960 0.81598 Eigenvectors required to have negative eigenvalues: A7 D21 R11 A22 D2 1 0.31359 0.30519 0.27525 0.27313 0.25222 D4 A18 A14 D24 R3 1 0.24736 0.23632 0.22879 -0.18961 0.18557 RFO step: Lambda0=1.700155505D-06 Lambda=-3.82628541D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04963653 RMS(Int)= 0.00189087 Iteration 2 RMS(Cart)= 0.00245758 RMS(Int)= 0.00043251 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00043250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 0.00000 0.00000 -0.00140 -0.00140 2.05883 R2 2.60090 0.00236 0.00000 0.00719 0.00690 2.60780 R3 2.66886 -0.00047 0.00000 -0.00391 -0.00404 2.66482 R4 2.04337 0.00011 0.00000 -0.00053 -0.00053 2.04283 R5 2.04880 0.00083 0.00000 0.00642 0.00626 2.05506 R6 4.29839 -0.00029 0.00000 0.11233 0.11222 4.41062 R7 2.05947 -0.00001 0.00000 -0.00041 -0.00041 2.05906 R8 2.60783 0.00010 0.00000 -0.00012 0.00004 2.60787 R9 2.05131 0.00067 0.00000 0.00645 0.00670 2.05801 R10 2.04636 -0.00002 0.00000 -0.00143 -0.00143 2.04494 R11 4.28581 0.00085 0.00000 -0.06658 -0.06648 4.21933 R12 2.04466 0.00024 0.00000 0.00480 0.00480 2.04946 R13 2.04639 -0.00048 0.00000 -0.00268 -0.00240 2.04399 R14 2.60757 0.00148 0.00000 0.00529 0.00541 2.61297 R15 2.05154 -0.00110 0.00000 -0.01247 -0.01263 2.03891 R16 2.04686 -0.00021 0.00000 0.00221 0.00221 2.04907 A1 2.09610 0.00001 0.00000 0.00430 0.00470 2.10081 A2 2.06238 -0.00024 0.00000 0.00581 0.00629 2.06868 A3 2.10984 0.00031 0.00000 -0.00825 -0.00923 2.10061 A4 2.11360 -0.00027 0.00000 0.00404 0.00432 2.11792 A5 2.12290 0.00069 0.00000 -0.01520 -0.01554 2.10736 A6 1.98343 -0.00045 0.00000 0.00637 0.00649 1.98992 A7 1.43137 0.00053 0.00000 -0.04921 -0.05034 1.38104 A8 2.06252 0.00014 0.00000 0.00419 0.00438 2.06690 A9 2.11017 -0.00020 0.00000 -0.00503 -0.00553 2.10464 A10 2.09503 0.00007 0.00000 0.00207 0.00237 2.09740 A11 2.12533 0.00042 0.00000 0.00870 0.00799 2.13332 A12 2.10593 -0.00007 0.00000 0.00757 0.00755 2.11348 A13 1.97444 -0.00017 0.00000 -0.00265 -0.00273 1.97171 A14 1.40384 0.00204 0.00000 0.07339 0.07502 1.47886 A15 1.99241 0.00001 0.00000 -0.00931 -0.00960 1.98281 A16 2.11270 -0.00027 0.00000 -0.01493 -0.01527 2.09743 A17 2.10653 0.00045 0.00000 0.01824 0.01888 2.12541 A18 1.39983 -0.00046 0.00000 -0.06568 -0.06619 1.33365 A19 2.09229 0.00164 0.00000 0.02843 0.02861 2.12090 A20 2.11497 -0.00113 0.00000 -0.01638 -0.01643 2.09854 A21 1.99931 -0.00035 0.00000 -0.01221 -0.01232 1.98699 A22 1.40023 -0.00078 0.00000 -0.02493 -0.02428 1.37594 D1 0.00352 0.00003 0.00000 0.00335 0.00331 0.00684 D2 2.74668 -0.00020 0.00000 -0.00971 -0.00919 2.73749 D3 2.95739 0.00048 0.00000 0.01563 0.01533 2.97272 D4 -0.58264 0.00025 0.00000 0.00256 0.00283 -0.57981 D5 0.00268 -0.00007 0.00000 0.01166 0.01183 0.01451 D6 2.95629 0.00003 0.00000 0.01932 0.01958 2.97587 D7 -2.95472 -0.00053 0.00000 -0.00026 0.00016 -2.95456 D8 -0.00111 -0.00044 0.00000 0.00739 0.00790 0.00679 D9 2.12160 0.00095 0.00000 0.04913 0.04815 2.16975 D10 -1.39110 0.00075 0.00000 0.03692 0.03650 -1.35461 D11 -0.86648 -0.00005 0.00000 -0.08478 -0.08372 -0.95020 D12 0.60838 -0.00052 0.00000 -0.04483 -0.04447 0.56390 D13 -2.97436 -0.00009 0.00000 -0.00866 -0.00863 -2.98299 D14 -2.72467 -0.00041 0.00000 -0.03683 -0.03640 -2.76107 D15 -0.02422 0.00002 0.00000 -0.00066 -0.00056 -0.02478 D16 -2.15840 0.00021 0.00000 0.02952 0.02919 -2.12921 D17 1.39403 -0.00020 0.00000 -0.00629 -0.00616 1.38787 D18 0.84516 0.00130 0.00000 -0.00891 -0.00870 0.83645 D19 1.96032 -0.00043 0.00000 0.04606 0.04587 2.00618 D20 -1.57464 0.00001 0.00000 0.02647 0.02637 -1.54827 D21 2.71630 0.00071 0.00000 0.03979 0.03970 2.75600 D22 0.00753 0.00036 0.00000 0.04301 0.04304 0.05056 D23 -0.00479 0.00017 0.00000 0.05875 0.05846 0.05368 D24 -2.71356 -0.00018 0.00000 0.06197 0.06180 -2.65176 D25 1.57603 0.00042 0.00000 0.03773 0.03769 1.61372 D26 -1.97110 0.00052 0.00000 0.03288 0.03276 -1.93834 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.143329 0.001800 NO RMS Displacement 0.050749 0.001200 NO Predicted change in Energy=-2.032466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406422 -0.027166 -0.331124 2 1 0 -2.158818 0.158080 -1.097003 3 6 0 -0.977631 0.997411 0.487871 4 1 0 -1.378300 1.997099 0.394627 5 1 0 -0.538789 0.785403 1.460039 6 6 0 -0.733466 -1.266389 -0.333970 7 1 0 -0.980756 -1.989095 -1.111006 8 6 0 0.356583 -1.475406 0.486133 9 1 0 0.448376 -1.001382 1.462306 10 1 0 0.966880 -2.363724 0.388960 11 6 0 0.987588 1.258983 -0.236190 12 1 0 0.598037 1.606203 -1.186923 13 1 0 1.157364 2.053044 0.478357 14 6 0 1.661596 0.054086 -0.159602 15 1 0 2.347680 -0.158241 0.645590 16 1 0 1.845056 -0.526935 -1.056544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089488 0.000000 3 C 1.379990 2.147441 0.000000 4 H 2.150617 2.493222 1.081020 0.000000 5 H 2.149726 3.091358 1.087493 1.818815 0.000000 6 C 1.410160 2.154752 2.420709 3.405439 2.732439 7 H 2.153735 2.449160 3.387571 4.279569 3.808340 8 C 2.423530 3.391436 2.809796 3.882844 2.619435 9 H 2.757855 3.832998 2.641627 3.669819 2.041348 10 H 3.407431 4.282239 3.884345 4.951432 3.651199 11 C 2.719278 3.442798 2.110633 2.557375 2.330514 12 H 2.723626 3.115348 2.378716 2.561250 2.995412 13 H 3.399342 4.131550 2.381734 2.537662 2.333998 14 C 3.073883 3.935111 2.876562 3.650128 2.828384 15 H 3.881293 4.842025 3.523933 4.311774 3.144121 16 H 3.368696 4.062252 3.560396 4.343578 3.706500 6 7 8 9 10 6 C 0.000000 7 H 1.089606 0.000000 8 C 1.380024 2.145509 0.000000 9 H 2.166469 3.104824 1.089053 0.000000 10 H 2.148941 2.486671 1.082134 1.810219 0.000000 11 C 3.057628 3.897396 2.897723 2.878348 3.676309 12 H 3.279057 3.927406 3.514787 3.720257 4.287164 13 H 3.905604 4.841128 3.618185 3.286387 4.421777 14 C 2.740508 3.473008 2.111724 2.283966 2.574754 15 H 3.417747 4.185229 2.392659 2.232771 2.614694 16 H 2.778072 3.182152 2.344142 2.918976 2.496892 11 12 13 14 15 11 C 0.000000 12 H 1.084530 0.000000 13 H 1.081634 1.812641 0.000000 14 C 1.382726 2.143739 2.158026 0.000000 15 H 2.153116 3.087493 2.516863 1.078947 0.000000 16 H 2.144234 2.474336 3.079794 1.084319 1.812685 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 -1.263728 0.719836 -0.268666 2 1 0 -1.862373 1.255711 -1.004497 3 6 0 -0.360287 1.398513 0.523524 4 1 0 -0.230408 2.468333 0.438553 5 1 0 -0.040449 0.988341 1.478565 6 6 0 -1.275360 -0.690131 -0.288904 7 1 0 -1.872360 -1.193022 -1.049124 8 6 0 -0.390893 -1.410885 0.487431 9 1 0 -0.042230 -1.052871 1.455055 10 1 0 -0.291228 -2.482286 0.372619 11 6 0 1.455297 0.685574 -0.282790 12 1 0 1.244847 1.189937 -1.219558 13 1 0 2.016577 1.289203 0.417588 14 6 0 1.464372 -0.695871 -0.223992 15 1 0 1.993513 -1.223851 0.554066 16 1 0 1.307701 -1.281710 -1.122878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4316330 3.8478132 2.4500655 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0755516116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998086 -0.002850 -0.004485 0.061607 Ang= -7.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113229621036 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0054 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 -0.000433075 0.000078428 -0.000924236 2 1 0.000212478 0.000121287 -0.000080873 3 6 0.001683127 0.000321644 0.000981076 4 1 -0.000340221 -0.000112432 0.000254083 5 1 -0.000350586 0.001494200 0.000140425 6 6 0.001164937 -0.000039986 0.000131814 7 1 -0.000217823 -0.000216567 0.000336406 8 6 0.001418712 0.000687972 0.002307392 9 1 -0.002044256 -0.001617712 -0.000510825 10 1 -0.000094670 0.000242040 -0.000430130 11 6 -0.001331622 -0.000733283 -0.000945193 12 1 0.000588950 0.000301494 -0.000137840 13 1 -0.000491303 -0.001004876 0.001384660 14 6 -0.000528206 0.000148853 -0.003928218 15 1 0.000629797 0.000319744 0.001609396 16 1 0.000133761 0.000009193 -0.000187936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003928218 RMS 0.001020503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002892378 RMS 0.000963411 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17785 -0.00026 0.00486 0.01138 0.01275 Eigenvalues --- 0.02027 0.02081 0.02583 0.02674 0.02905 Eigenvalues --- 0.03181 0.03399 0.04735 0.06596 0.07742 Eigenvalues --- 0.08384 0.08594 0.08813 0.08897 0.09312 Eigenvalues --- 0.10381 0.10865 0.11320 0.11483 0.12039 Eigenvalues --- 0.13378 0.16191 0.24197 0.25623 0.26512 Eigenvalues --- 0.26874 0.26996 0.27713 0.27877 0.28030 Eigenvalues --- 0.28064 0.28861 0.31356 0.45963 0.69636 Eigenvalues --- 0.69963 0.81630 Eigenvectors required to have negative eigenvalues: A7 D21 R11 A22 D2 1 -0.31812 -0.30167 -0.27840 -0.27623 -0.25096 D4 A18 A14 D24 R3 1 -0.24579 -0.23007 -0.22408 0.19380 -0.18590 RFO step: Lambda0=1.223301994D-06 Lambda=-7.45447375D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.09685646 RMS(Int)= 0.00621680 Iteration 2 RMS(Cart)= 0.00681967 RMS(Int)= 0.00128119 Iteration 3 RMS(Cart)= 0.00003645 RMS(Int)= 0.00128104 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00128104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 -0.00007 0.00000 0.00251 0.00251 2.06135 R2 2.60780 0.00091 0.00000 -0.00735 -0.00719 2.60061 R3 2.66482 0.00096 0.00000 -0.00115 -0.00101 2.66380 R4 2.04283 0.00000 0.00000 -0.00026 -0.00026 2.04257 R5 2.05506 -0.00111 0.00000 -0.00162 -0.00160 2.05347 R6 4.41062 -0.00115 0.00000 -0.16004 -0.15994 4.25068 R7 2.05906 -0.00005 0.00000 -0.00047 -0.00047 2.05859 R8 2.60787 -0.00049 0.00000 0.00344 0.00341 2.61128 R9 2.05801 -0.00273 0.00000 0.00795 0.00784 2.06585 R10 2.04494 -0.00021 0.00000 0.00199 0.00199 2.04693 R11 4.21933 0.00075 0.00000 0.17531 0.17524 4.39457 R12 2.04946 0.00001 0.00000 -0.00361 -0.00361 2.04586 R13 2.04399 0.00143 0.00000 -0.00468 -0.00482 2.03917 R14 2.61297 -0.00038 0.00000 -0.00199 -0.00212 2.61085 R15 2.03891 0.00264 0.00000 -0.00361 -0.00360 2.03531 R16 2.04907 0.00017 0.00000 0.00496 0.00496 2.05403 A1 2.10081 -0.00005 0.00000 -0.00616 -0.00512 2.09568 A2 2.06868 0.00005 0.00000 -0.00674 -0.00576 2.06291 A3 2.10061 -0.00004 0.00000 0.01310 0.01095 2.11156 A4 2.11792 0.00008 0.00000 -0.00225 -0.00150 2.11642 A5 2.10736 0.00027 0.00000 0.01776 0.01639 2.12375 A6 1.98992 -0.00030 0.00000 -0.00330 -0.00318 1.98674 A7 1.38104 -0.00210 0.00000 0.11332 0.11440 1.49544 A8 2.06690 -0.00002 0.00000 -0.00023 0.00081 2.06771 A9 2.10464 0.00012 0.00000 0.00009 -0.00232 2.10232 A10 2.09740 -0.00012 0.00000 -0.00074 0.00049 2.09789 A11 2.13332 -0.00048 0.00000 -0.00874 -0.01104 2.12228 A12 2.11348 0.00015 0.00000 -0.00578 -0.00485 2.10863 A13 1.97171 0.00043 0.00000 -0.00277 -0.00266 1.96905 A14 1.47886 -0.00289 0.00000 -0.09477 -0.09270 1.38616 A15 1.98281 -0.00003 0.00000 0.01505 0.01373 1.99654 A16 2.09743 0.00026 0.00000 0.01212 0.01123 2.10866 A17 2.12541 -0.00041 0.00000 -0.00809 -0.00647 2.11894 A18 1.33365 0.00193 0.00000 0.05427 0.05162 1.38527 A19 2.12090 -0.00159 0.00000 0.01135 0.01346 2.13436 A20 2.09854 0.00090 0.00000 -0.01254 -0.01358 2.08496 A21 1.98699 0.00069 0.00000 -0.02021 -0.02196 1.96503 A22 1.37594 0.00184 0.00000 -0.07373 -0.07553 1.30041 D1 0.00684 -0.00003 0.00000 -0.01974 -0.02008 -0.01324 D2 2.73749 0.00008 0.00000 0.01478 0.01487 2.75237 D3 2.97272 -0.00025 0.00000 -0.01912 -0.02024 2.95248 D4 -0.57981 -0.00014 0.00000 0.01540 0.01471 -0.56510 D5 0.01451 -0.00013 0.00000 -0.03469 -0.03458 -0.02007 D6 2.97587 -0.00025 0.00000 -0.04031 -0.04081 2.93506 D7 -2.95456 0.00010 0.00000 -0.03531 -0.03444 -2.98900 D8 0.00679 -0.00002 0.00000 -0.04093 -0.04067 -0.03388 D9 2.16975 -0.00127 0.00000 -0.05734 -0.05962 2.11013 D10 -1.35461 -0.00109 0.00000 -0.02540 -0.02711 -1.38171 D11 -0.95020 0.00192 0.00000 0.11288 0.11498 -0.83522 D12 0.56390 0.00030 0.00000 0.04224 0.04320 0.60711 D13 -2.98299 0.00069 0.00000 -0.01027 -0.00916 -2.99215 D14 -2.76107 0.00019 0.00000 0.03658 0.03689 -2.72418 D15 -0.02478 0.00058 0.00000 -0.01593 -0.01547 -0.04025 D16 -2.12921 0.00124 0.00000 -0.07612 -0.07390 -2.20311 D17 1.38787 0.00092 0.00000 -0.02696 -0.02508 1.36280 D18 0.83645 -0.00019 0.00000 0.10427 0.10161 0.93807 D19 2.00618 0.00077 0.00000 -0.11734 -0.11644 1.88974 D20 -1.54827 0.00042 0.00000 -0.06580 -0.06344 -1.61171 D21 2.75600 -0.00017 0.00000 -0.12730 -0.12604 2.62996 D22 0.05056 -0.00035 0.00000 -0.06461 -0.06467 -0.01411 D23 0.05368 0.00028 0.00000 -0.18235 -0.18260 -0.12892 D24 -2.65176 0.00011 0.00000 -0.11967 -0.12122 -2.77299 D25 1.61372 -0.00110 0.00000 -0.02931 -0.03189 1.58183 D26 -1.93834 -0.00084 0.00000 -0.08714 -0.08826 -2.02660 Item Value Threshold Converged? Maximum Force 0.002892 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.296334 0.001800 NO RMS Displacement 0.096668 0.001200 NO Predicted change in Energy=-3.706611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412716 -0.044478 -0.349659 2 1 0 -2.149941 0.109900 -1.138678 3 6 0 -1.023478 1.008671 0.446118 4 1 0 -1.426050 2.001051 0.299734 5 1 0 -0.591656 0.850861 1.430714 6 6 0 -0.728336 -1.276158 -0.309303 7 1 0 -0.974887 -2.031898 -1.054131 8 6 0 0.376335 -1.437231 0.505073 9 1 0 0.447716 -0.943483 1.477803 10 1 0 0.987840 -2.328984 0.440750 11 6 0 1.024753 1.254466 -0.167058 12 1 0 0.627279 1.699547 -1.070378 13 1 0 1.199519 1.954684 0.635170 14 6 0 1.658229 0.027155 -0.202224 15 1 0 2.434448 -0.239872 0.495053 16 1 0 1.745924 -0.502263 -1.147464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090819 0.000000 3 C 1.376186 2.142029 0.000000 4 H 2.146177 2.483849 1.080884 0.000000 5 H 2.155341 3.095005 1.086648 1.816112 0.000000 6 C 1.409624 2.151739 2.424502 3.405558 2.751463 7 H 2.153559 2.444422 3.390895 4.277988 3.825130 8 C 2.423021 3.387861 2.818756 3.887485 2.651261 9 H 2.758447 3.834503 2.653241 3.683629 2.074170 10 H 3.406814 4.276496 3.896841 4.959431 3.685953 11 C 2.768005 3.511803 2.152127 2.604173 2.308365 12 H 2.778964 3.200719 2.345649 2.486820 2.908871 13 H 3.433702 4.215288 2.423303 2.647316 2.249361 14 C 3.075316 3.922493 2.928357 3.696080 2.899476 15 H 3.943651 4.879349 3.676752 4.468034 3.349994 16 H 3.289843 3.943677 3.534404 4.292130 3.733929 6 7 8 9 10 6 C 0.000000 7 H 1.089358 0.000000 8 C 1.381828 2.147218 0.000000 9 H 2.165067 3.101473 1.093200 0.000000 10 H 2.148553 2.485000 1.083189 1.812961 0.000000 11 C 3.081819 3.947867 2.849112 2.805266 3.634819 12 H 3.357342 4.060897 3.519147 3.675741 4.317705 13 H 3.879045 4.845061 3.492799 3.110404 4.293300 14 C 2.721356 3.449455 2.070736 2.286913 2.532633 15 H 3.424044 4.151493 2.381092 2.325504 2.541656 16 H 2.724589 3.122708 2.341114 2.961764 2.536538 11 12 13 14 15 11 C 0.000000 12 H 1.082621 0.000000 13 H 1.079082 1.816988 0.000000 14 C 1.381601 2.147893 2.151049 0.000000 15 H 2.158397 3.078600 2.522054 1.077040 0.000000 16 H 2.137143 2.470886 3.084304 1.086946 1.800216 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 -1.373207 0.504471 -0.283303 2 1 0 -2.048001 0.904455 -1.041295 3 6 0 -0.607757 1.357895 0.478040 4 1 0 -0.649660 2.428342 0.334174 5 1 0 -0.211289 1.060020 1.444935 6 6 0 -1.154639 -0.887798 -0.254077 7 1 0 -1.681346 -1.511415 -0.975452 8 6 0 -0.136507 -1.420969 0.513117 9 1 0 0.146278 -0.982891 1.473954 10 1 0 0.126107 -2.468987 0.435716 11 6 0 1.368432 0.881688 -0.228752 12 1 0 1.107069 1.437247 -1.120442 13 1 0 1.811379 1.477948 0.553994 14 6 0 1.537251 -0.488853 -0.272784 15 1 0 2.205444 -1.007961 0.393595 16 1 0 1.392573 -1.015357 -1.212631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472137 3.8256482 2.4316833 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9902988856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997025 0.005339 -0.001533 -0.076873 Ang= 8.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113611585790 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 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 -0.000781587 -0.000152496 -0.001997773 2 1 -0.000025656 -0.000063294 0.000188219 3 6 0.002551294 0.001240419 0.003058794 4 1 -0.000109652 -0.000029548 0.000360355 5 1 -0.001274624 0.000363496 0.000082347 6 6 0.001597872 0.000400651 -0.000501157 7 1 0.000100056 -0.000039417 0.000077345 8 6 0.001395247 0.000222276 0.005476815 9 1 -0.001239763 -0.001860894 -0.002082997 10 1 -0.000061527 0.000344937 -0.000461300 11 6 -0.002100727 -0.000426191 -0.001168910 12 1 0.000596439 0.000268683 -0.000416431 13 1 0.000336012 0.000574106 0.000921791 14 6 -0.001330526 -0.000956073 -0.007322746 15 1 -0.000468274 -0.000306978 0.004440401 16 1 0.000815417 0.000420323 -0.000654752 ------------------------------------------------------------------- Cartesian Forces: Max 0.007322746 RMS 0.001791685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004887820 RMS 0.001665354 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17808 0.00434 0.00618 0.00919 0.01283 Eigenvalues --- 0.01887 0.02054 0.02382 0.02559 0.02849 Eigenvalues --- 0.03209 0.03465 0.04858 0.06571 0.08230 Eigenvalues --- 0.08397 0.08708 0.08840 0.09305 0.09923 Eigenvalues --- 0.10482 0.10883 0.11330 0.11557 0.12200 Eigenvalues --- 0.13566 0.16216 0.24168 0.25615 0.26808 Eigenvalues --- 0.26892 0.26990 0.27733 0.27922 0.28031 Eigenvalues --- 0.28827 0.28955 0.31709 0.46046 0.69583 Eigenvalues --- 0.69978 0.81630 Eigenvectors required to have negative eigenvalues: A7 D21 R11 A22 D2 1 -0.30933 -0.30756 -0.28417 -0.26363 -0.25260 D4 A18 A14 D24 R3 1 -0.24586 -0.24152 -0.23526 0.19184 -0.18354 RFO step: Lambda0=2.075474872D-06 Lambda=-1.44845755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04418698 RMS(Int)= 0.00127324 Iteration 2 RMS(Cart)= 0.00134161 RMS(Int)= 0.00020324 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00020323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06135 -0.00013 0.00000 -0.00187 -0.00187 2.05948 R2 2.60061 0.00195 0.00000 0.00649 0.00650 2.60711 R3 2.66380 0.00149 0.00000 0.00195 0.00176 2.66556 R4 2.04257 -0.00004 0.00000 0.00154 0.00154 2.04411 R5 2.05347 -0.00280 0.00000 -0.00293 -0.00280 2.05067 R6 4.25068 -0.00027 0.00000 0.06056 0.06067 4.31135 R7 2.05859 -0.00005 0.00000 -0.00011 -0.00011 2.05848 R8 2.61128 -0.00005 0.00000 -0.00123 -0.00143 2.60985 R9 2.06585 -0.00489 0.00000 -0.01529 -0.01528 2.05057 R10 2.04693 -0.00029 0.00000 -0.00182 -0.00182 2.04511 R11 4.39457 -0.00001 0.00000 -0.05799 -0.05813 4.33643 R12 2.04586 0.00024 0.00000 0.00038 0.00038 2.04624 R13 2.03917 0.00291 0.00000 0.00497 0.00497 2.04414 R14 2.61085 0.00050 0.00000 0.00141 0.00160 2.61244 R15 2.03531 0.00463 0.00000 0.01301 0.01320 2.04851 R16 2.05403 0.00043 0.00000 -0.00559 -0.00559 2.04844 A1 2.09568 0.00025 0.00000 -0.00035 -0.00018 2.09551 A2 2.06291 0.00033 0.00000 0.00191 0.00209 2.06500 A3 2.11156 -0.00060 0.00000 -0.00169 -0.00204 2.10951 A4 2.11642 0.00038 0.00000 -0.00550 -0.00557 2.11085 A5 2.12375 0.00028 0.00000 0.00784 0.00768 2.13143 A6 1.98674 -0.00043 0.00000 -0.01005 -0.01008 1.97666 A7 1.49544 -0.00436 0.00000 -0.05740 -0.05699 1.43845 A8 2.06771 0.00005 0.00000 -0.00083 -0.00056 2.06715 A9 2.10232 0.00003 0.00000 0.00282 0.00223 2.10455 A10 2.09789 -0.00007 0.00000 -0.00075 -0.00047 2.09741 A11 2.12228 -0.00056 0.00000 0.00004 -0.00029 2.12199 A12 2.10863 0.00049 0.00000 0.00268 0.00273 2.11136 A13 1.96905 0.00047 0.00000 0.00811 0.00808 1.97713 A14 1.38616 -0.00431 0.00000 0.00337 0.00305 1.38921 A15 1.99654 -0.00003 0.00000 -0.00036 -0.00051 1.99603 A16 2.10866 0.00057 0.00000 0.00076 0.00050 2.10916 A17 2.11894 -0.00074 0.00000 -0.01155 -0.01176 2.10717 A18 1.38527 0.00265 0.00000 -0.00054 0.00003 1.38530 A19 2.13436 -0.00254 0.00000 -0.02590 -0.02590 2.10846 A20 2.08496 0.00132 0.00000 0.01810 0.01781 2.10277 A21 1.96503 0.00127 0.00000 0.02417 0.02393 1.98896 A22 1.30041 0.00372 0.00000 0.06919 0.06929 1.36970 D1 -0.01324 -0.00017 0.00000 0.00968 0.00972 -0.00352 D2 2.75237 0.00048 0.00000 -0.01722 -0.01724 2.73513 D3 2.95248 -0.00029 0.00000 0.00901 0.00906 2.96154 D4 -0.56510 0.00037 0.00000 -0.01789 -0.01789 -0.58300 D5 -0.02007 0.00025 0.00000 0.02833 0.02835 0.00828 D6 2.93506 0.00031 0.00000 0.03573 0.03570 2.97076 D7 -2.98900 0.00037 0.00000 0.02920 0.02921 -2.95979 D8 -0.03388 0.00043 0.00000 0.03661 0.03656 0.00269 D9 2.11013 -0.00177 0.00000 0.00652 0.00668 2.11681 D10 -1.38171 -0.00101 0.00000 -0.01796 -0.01784 -1.39955 D11 -0.83522 0.00170 0.00000 -0.00721 -0.00753 -0.84275 D12 0.60711 -0.00035 0.00000 -0.02827 -0.02828 0.57882 D13 -2.99215 0.00082 0.00000 0.00194 0.00205 -2.99010 D14 -2.72418 -0.00028 0.00000 -0.02074 -0.02081 -2.74498 D15 -0.04025 0.00089 0.00000 0.00947 0.00953 -0.03072 D16 -2.20311 0.00241 0.00000 0.04937 0.04974 -2.15337 D17 1.36280 0.00129 0.00000 0.02247 0.02265 1.38544 D18 0.93807 -0.00098 0.00000 -0.04334 -0.04344 0.89463 D19 1.88974 0.00260 0.00000 0.04949 0.04920 1.93894 D20 -1.61171 0.00214 0.00000 0.01722 0.01680 -1.59491 D21 2.62996 0.00079 0.00000 0.07059 0.07045 2.70041 D22 -0.01411 0.00027 0.00000 0.02507 0.02501 0.01090 D23 -0.12892 0.00142 0.00000 0.10536 0.10538 -0.02354 D24 -2.77299 0.00090 0.00000 0.05984 0.05994 -2.71305 D25 1.58183 -0.00193 0.00000 -0.01459 -0.01435 1.56748 D26 -2.02660 -0.00134 0.00000 0.02774 0.02788 -1.99872 Item Value Threshold Converged? Maximum Force 0.004888 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.122150 0.001800 NO RMS Displacement 0.044204 0.001200 NO Predicted change in Energy=-7.611938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394391 -0.034104 -0.339802 2 1 0 -2.131720 0.135008 -1.124323 3 6 0 -1.000762 1.007404 0.474864 4 1 0 -1.411700 1.999756 0.346642 5 1 0 -0.582269 0.841267 1.462207 6 6 0 -0.709912 -1.267288 -0.319481 7 1 0 -0.938197 -2.000101 -1.092426 8 6 0 0.369130 -1.458225 0.521096 9 1 0 0.422874 -0.981060 1.494184 10 1 0 0.983991 -2.345587 0.445279 11 6 0 0.997695 1.252469 -0.210964 12 1 0 0.607631 1.678746 -1.126736 13 1 0 1.186676 1.974315 0.572190 14 6 0 1.645186 0.031046 -0.217187 15 1 0 2.369809 -0.217085 0.549926 16 1 0 1.780938 -0.514591 -1.143947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089828 0.000000 3 C 1.379625 2.144187 0.000000 4 H 2.146647 2.481824 1.081699 0.000000 5 H 2.161725 3.096730 1.085165 1.809568 0.000000 6 C 1.410556 2.153078 2.426892 3.407316 2.763460 7 H 2.153996 2.446264 3.391961 4.277146 3.837474 8 C 2.424721 3.391172 2.821005 3.893510 2.660548 9 H 2.750033 3.824674 2.649480 3.683447 2.081397 10 H 3.408226 4.280731 3.896495 4.962970 3.693691 11 C 2.719181 3.446183 2.127028 2.583515 2.337707 12 H 2.749766 3.144387 2.367013 2.520236 2.969825 13 H 3.395200 4.156074 2.393590 2.608271 2.281467 14 C 3.042747 3.885708 2.904007 3.679440 2.904889 15 H 3.872247 4.815687 3.586887 4.388111 3.266058 16 H 3.310624 3.966264 3.560179 4.328595 3.770297 6 7 8 9 10 6 C 0.000000 7 H 1.089298 0.000000 8 C 1.381071 2.146202 0.000000 9 H 2.157431 3.095400 1.085115 0.000000 10 H 2.148696 2.485699 1.082226 1.810245 0.000000 11 C 3.045796 3.886368 2.877301 2.868205 3.657437 12 H 3.326664 3.990573 3.551453 3.738707 4.336835 13 H 3.860067 4.804374 3.528926 3.188685 4.326516 14 C 2.691212 3.400804 2.095545 2.333923 2.554296 15 H 3.368008 4.101142 2.354565 2.294742 2.542040 16 H 2.729584 3.098885 2.378238 3.003609 2.552119 11 12 13 14 15 11 C 0.000000 12 H 1.082822 0.000000 13 H 1.081714 1.819067 0.000000 14 C 1.382446 2.149120 2.147008 0.000000 15 H 2.149706 3.083933 2.490489 1.084025 0.000000 16 H 2.146259 2.487503 3.081060 1.083989 1.817824 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 -1.309285 0.604011 -0.291190 2 1 0 -1.936074 1.066813 -1.053210 3 6 0 -0.497432 1.385905 0.504361 4 1 0 -0.468225 2.460383 0.383046 5 1 0 -0.153635 1.055295 1.479084 6 6 0 -1.191528 -0.801607 -0.284834 7 1 0 -1.724613 -1.370282 -1.045754 8 6 0 -0.260590 -1.425081 0.522626 9 1 0 0.014662 -1.019255 1.490622 10 1 0 -0.067201 -2.486107 0.432969 11 6 0 1.402900 0.793465 -0.245305 12 1 0 1.194095 1.349046 -1.150972 13 1 0 1.895984 1.368213 0.527119 14 6 0 1.490959 -0.586041 -0.264392 15 1 0 2.073170 -1.115539 0.481110 16 1 0 1.361689 -1.132472 -1.191611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3919727 3.8848271 2.4656481 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1112476623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 -0.002626 0.004554 0.035437 Ang= -4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112920841390 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0054 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 -0.000471735 -0.000853511 -0.000190437 2 1 0.000153790 0.000086372 -0.000156233 3 6 0.001715417 0.000515240 -0.000084666 4 1 -0.000077669 0.000037793 0.000039155 5 1 -0.000020812 -0.000330284 -0.000155451 6 6 -0.001130473 0.000270762 0.000297173 7 1 -0.000183432 -0.000132509 0.000117775 8 6 0.000863318 0.000627875 -0.000845247 9 1 0.000037970 0.000025242 0.000520549 10 1 0.000047918 0.000097280 -0.000222144 11 6 -0.001551263 0.000147125 0.000155375 12 1 0.000525245 0.000142376 -0.000237513 13 1 -0.000481426 0.000287104 0.000276760 14 6 0.000902898 -0.001085882 0.000537781 15 1 -0.000198319 0.000219357 -0.000130843 16 1 -0.000131428 -0.000054340 0.000077967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715417 RMS 0.000534314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911416 RMS 0.000364864 Search for a saddle point. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18021 0.00502 0.00801 0.01027 0.01464 Eigenvalues --- 0.01975 0.02248 0.02423 0.02785 0.02900 Eigenvalues --- 0.03192 0.03474 0.04853 0.06665 0.08223 Eigenvalues --- 0.08369 0.08751 0.08825 0.09307 0.10198 Eigenvalues --- 0.10495 0.10888 0.11332 0.11677 0.11800 Eigenvalues --- 0.13589 0.16087 0.24245 0.25645 0.26795 Eigenvalues --- 0.26893 0.27008 0.27738 0.27996 0.28032 Eigenvalues --- 0.28827 0.29002 0.31692 0.46100 0.69587 Eigenvalues --- 0.70013 0.81592 Eigenvectors required to have negative eigenvalues: A7 D21 A22 D2 A18 1 -0.31756 -0.29640 -0.27797 -0.27005 -0.25629 R11 D4 A14 D24 R3 1 -0.25236 -0.25196 -0.23848 0.21414 -0.18657 RFO step: Lambda0=1.348882986D-05 Lambda=-1.20149416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02334138 RMS(Int)= 0.00033577 Iteration 2 RMS(Cart)= 0.00039508 RMS(Int)= 0.00007150 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 0.00002 0.00000 -0.00013 -0.00013 2.05935 R2 2.60711 0.00042 0.00000 -0.00098 -0.00097 2.60615 R3 2.66556 -0.00072 0.00000 0.00138 0.00139 2.66696 R4 2.04411 0.00006 0.00000 -0.00003 -0.00003 2.04408 R5 2.05067 -0.00016 0.00000 0.00044 0.00045 2.05111 R6 4.31135 -0.00078 0.00000 -0.00330 -0.00329 4.30806 R7 2.05848 0.00004 0.00000 0.00056 0.00056 2.05904 R8 2.60985 0.00051 0.00000 -0.00223 -0.00224 2.60761 R9 2.05057 0.00069 0.00000 0.00210 0.00209 2.05266 R10 2.04511 -0.00004 0.00000 -0.00035 -0.00035 2.04476 R11 4.33643 -0.00034 0.00000 -0.04530 -0.04531 4.29113 R12 2.04624 0.00007 0.00000 0.00057 0.00057 2.04680 R13 2.04414 0.00027 0.00000 0.00225 0.00223 2.04637 R14 2.61244 0.00085 0.00000 -0.00175 -0.00176 2.61068 R15 2.04851 -0.00056 0.00000 -0.00212 -0.00212 2.04639 R16 2.04844 -0.00006 0.00000 -0.00089 -0.00089 2.04755 A1 2.09551 0.00015 0.00000 0.00138 0.00141 2.09691 A2 2.06500 0.00011 0.00000 -0.00003 0.00000 2.06500 A3 2.10951 -0.00028 0.00000 -0.00198 -0.00205 2.10746 A4 2.11085 -0.00009 0.00000 0.00079 0.00081 2.11165 A5 2.13143 -0.00015 0.00000 -0.00690 -0.00691 2.12452 A6 1.97666 0.00004 0.00000 0.00335 0.00332 1.97998 A7 1.43845 -0.00067 0.00000 -0.01805 -0.01799 1.42046 A8 2.06715 0.00004 0.00000 -0.00172 -0.00169 2.06547 A9 2.10455 -0.00015 0.00000 0.00211 0.00202 2.10657 A10 2.09741 0.00007 0.00000 -0.00055 -0.00050 2.09692 A11 2.12199 -0.00023 0.00000 0.00236 0.00228 2.12427 A12 2.11136 -0.00011 0.00000 -0.00046 -0.00041 2.11095 A13 1.97713 0.00021 0.00000 0.00123 0.00123 1.97836 A14 1.38921 0.00028 0.00000 0.03157 0.03169 1.42091 A15 1.99603 0.00017 0.00000 -0.00266 -0.00269 1.99334 A16 2.10916 -0.00002 0.00000 -0.00234 -0.00235 2.10681 A17 2.10717 -0.00033 0.00000 0.00340 0.00346 2.11063 A18 1.38530 -0.00039 0.00000 0.00216 0.00196 1.38726 A19 2.10846 0.00010 0.00000 0.00130 0.00132 2.10979 A20 2.10277 -0.00003 0.00000 0.00263 0.00257 2.10534 A21 1.98896 -0.00004 0.00000 0.00338 0.00327 1.99222 A22 1.36970 -0.00071 0.00000 0.01440 0.01429 1.38399 D1 -0.00352 0.00025 0.00000 0.01014 0.01012 0.00660 D2 2.73513 -0.00035 0.00000 0.00264 0.00264 2.73777 D3 2.96154 0.00017 0.00000 0.00596 0.00588 2.96742 D4 -0.58300 -0.00043 0.00000 -0.00154 -0.00160 -0.58460 D5 0.00828 -0.00016 0.00000 -0.00453 -0.00452 0.00376 D6 2.97076 -0.00039 0.00000 -0.00559 -0.00562 2.96514 D7 -2.95979 -0.00008 0.00000 -0.00057 -0.00050 -2.96029 D8 0.00269 -0.00031 0.00000 -0.00162 -0.00160 0.00108 D9 2.11681 0.00091 0.00000 0.02041 0.02028 2.13709 D10 -1.39955 0.00032 0.00000 0.01311 0.01300 -1.38655 D11 -0.84275 -0.00060 0.00000 -0.03330 -0.03325 -0.87601 D12 0.57882 0.00050 0.00000 0.00279 0.00288 0.58170 D13 -2.99010 0.00019 0.00000 0.01185 0.01193 -2.97817 D14 -2.74498 0.00025 0.00000 0.00160 0.00164 -2.74335 D15 -0.03072 -0.00005 0.00000 0.01066 0.01069 -0.02004 D16 -2.15337 -0.00055 0.00000 0.00649 0.00663 -2.14674 D17 1.38544 -0.00020 0.00000 -0.00152 -0.00140 1.38405 D18 0.89463 -0.00069 0.00000 -0.02626 -0.02634 0.86829 D19 1.93894 0.00047 0.00000 0.02454 0.02459 1.96354 D20 -1.59491 0.00002 0.00000 0.01968 0.01983 -1.57508 D21 2.70041 -0.00029 0.00000 0.01878 0.01885 2.71926 D22 0.01090 -0.00034 0.00000 -0.00087 -0.00088 0.01002 D23 -0.02354 0.00015 0.00000 0.02390 0.02387 0.00033 D24 -2.71305 0.00010 0.00000 0.00425 0.00414 -2.70891 D25 1.56748 0.00000 0.00000 0.00702 0.00681 1.57430 D26 -1.99872 0.00005 0.00000 0.02533 0.02522 -1.97350 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.068971 0.001800 NO RMS Displacement 0.023325 0.001200 NO Predicted change in Energy=-5.391129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399955 -0.031316 -0.333661 2 1 0 -2.140103 0.142933 -1.114300 3 6 0 -0.993144 1.006020 0.478983 4 1 0 -1.402776 2.000075 0.360282 5 1 0 -0.568993 0.828295 1.462145 6 6 0 -0.720475 -1.268189 -0.319484 7 1 0 -0.959935 -1.998811 -1.091541 8 6 0 0.365008 -1.466152 0.509144 9 1 0 0.432540 -0.992952 1.484538 10 1 0 0.979948 -2.351856 0.418634 11 6 0 0.994709 1.253253 -0.223960 12 1 0 0.613917 1.659608 -1.152952 13 1 0 1.164232 1.993442 0.548077 14 6 0 1.656827 0.040924 -0.203034 15 1 0 2.359497 -0.195073 0.586424 16 1 0 1.813684 -0.518230 -1.117777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089762 0.000000 3 C 1.379113 2.144525 0.000000 4 H 2.146652 2.483349 1.081681 0.000000 5 H 2.157394 3.094540 1.085402 1.811730 0.000000 6 C 1.411293 2.153681 2.425680 3.407222 2.755430 7 H 2.153842 2.445482 3.390672 4.277264 3.829710 8 C 2.425730 3.391211 2.820837 3.893835 2.654253 9 H 2.754747 3.829189 2.653226 3.686536 2.078584 10 H 3.408048 4.278853 3.895134 4.961863 3.688020 11 C 2.719663 3.442755 2.122926 2.578181 2.338526 12 H 2.754296 3.144269 2.381814 2.544179 2.988158 13 H 3.384104 4.136002 2.373615 2.573877 2.279727 14 C 3.060425 3.906084 2.901536 3.676517 2.889126 15 H 3.873868 4.822148 3.562916 4.361710 3.223387 16 H 3.343561 4.008688 3.570891 4.344207 3.761154 6 7 8 9 10 6 C 0.000000 7 H 1.089597 0.000000 8 C 1.379886 2.145085 0.000000 9 H 2.158632 3.096275 1.086219 0.000000 10 H 2.147229 2.483629 1.082042 1.811747 0.000000 11 C 3.051008 3.892203 2.886023 2.877575 3.661960 12 H 3.323743 3.983065 3.548929 3.745040 4.323853 13 H 3.865620 4.810251 3.550925 3.214169 4.351130 14 C 2.716414 3.434735 2.108856 2.327161 2.563207 15 H 3.385037 4.133723 2.366348 2.270767 2.565740 16 H 2.760738 3.144164 2.375730 2.984118 2.533349 11 12 13 14 15 11 C 0.000000 12 H 1.083122 0.000000 13 H 1.082894 1.818733 0.000000 14 C 1.381514 2.147124 2.149220 0.000000 15 H 2.148724 3.084204 2.493938 1.082905 0.000000 16 H 2.146574 2.486695 3.083075 1.083518 1.818417 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 -1.297781 0.639630 -0.284882 2 1 0 -1.913268 1.123609 -1.042853 3 6 0 -0.457801 1.391930 0.509116 4 1 0 -0.400729 2.466379 0.398054 5 1 0 -0.122393 1.039661 1.479428 6 6 0 -1.219866 -0.769510 -0.285464 7 1 0 -1.775169 -1.317970 -1.045762 8 6 0 -0.301966 -1.424599 0.509774 9 1 0 -0.006698 -1.035700 1.480056 10 1 0 -0.133561 -2.488281 0.404723 11 6 0 1.419006 0.761567 -0.257079 12 1 0 1.223189 1.300759 -1.175817 13 1 0 1.915421 1.348890 0.505340 14 6 0 1.492093 -0.617997 -0.250501 15 1 0 2.047376 -1.141524 0.517785 16 1 0 1.363721 -1.181945 -1.166740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996927 3.8630228 2.4543286 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0347549631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.000916 0.000027 0.012169 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112867302145 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0054 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 -0.000081433 0.000065187 -0.000213368 2 1 0.000080832 0.000032664 -0.000089983 3 6 -0.000170180 -0.000211837 0.000142685 4 1 0.000067884 0.000058228 0.000030381 5 1 0.000243323 0.000170677 -0.000071732 6 6 0.000252490 -0.000136186 0.000125473 7 1 -0.000073246 -0.000044982 0.000062161 8 6 -0.000310650 -0.000241484 0.000299319 9 1 -0.000111383 -0.000219688 -0.000115512 10 1 0.000030363 0.000055510 -0.000050799 11 6 0.000348758 0.000254516 0.000093483 12 1 -0.000031325 -0.000026593 0.000008358 13 1 -0.000177293 -0.000139273 -0.000026039 14 6 0.000028737 0.000433222 -0.000259547 15 1 0.000051529 0.000029227 0.000022546 16 1 -0.000148404 -0.000079188 0.000042574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433222 RMS 0.000160819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417429 RMS 0.000151490 Search for a saddle point. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16900 0.00403 0.00849 0.01053 0.01490 Eigenvalues --- 0.01981 0.02211 0.02284 0.02749 0.02996 Eigenvalues --- 0.03174 0.03472 0.04779 0.06720 0.08028 Eigenvalues --- 0.08390 0.08752 0.08839 0.09259 0.10230 Eigenvalues --- 0.10485 0.10615 0.11295 0.11347 0.11772 Eigenvalues --- 0.13562 0.15819 0.24231 0.25647 0.26796 Eigenvalues --- 0.26892 0.27007 0.27743 0.28005 0.28028 Eigenvalues --- 0.28822 0.29023 0.31680 0.46141 0.69439 Eigenvalues --- 0.70017 0.81546 Eigenvectors required to have negative eigenvalues: D21 A7 A22 D2 A14 1 -0.30844 -0.29951 -0.27959 -0.26505 -0.25434 D4 R11 A18 D24 R3 1 -0.24737 -0.24709 -0.24417 0.21113 -0.18415 RFO step: Lambda0=2.257115116D-06 Lambda=-1.10288172D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451779 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00001 0.00000 -0.00019 -0.00019 2.05917 R2 2.60615 0.00022 0.00000 0.00121 0.00121 2.60736 R3 2.66696 0.00018 0.00000 -0.00058 -0.00058 2.66638 R4 2.04408 0.00002 0.00000 0.00031 0.00031 2.04439 R5 2.05111 0.00000 0.00000 0.00042 0.00042 2.05153 R6 4.30806 -0.00001 0.00000 0.00582 0.00582 4.31388 R7 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R8 2.60761 -0.00020 0.00000 0.00045 0.00045 2.60806 R9 2.05266 -0.00020 0.00000 -0.00101 -0.00101 2.05165 R10 2.04476 -0.00002 0.00000 -0.00019 -0.00019 2.04458 R11 4.29113 0.00031 0.00000 0.00008 0.00008 4.29121 R12 2.04680 -0.00001 0.00000 0.00047 0.00047 2.04727 R13 2.04637 -0.00026 0.00000 -0.00110 -0.00110 2.04528 R14 2.61068 -0.00014 0.00000 0.00087 0.00087 2.61155 R15 2.04639 0.00015 0.00000 0.00030 0.00029 2.04669 R16 2.04755 -0.00002 0.00000 -0.00037 -0.00037 2.04718 A1 2.09691 -0.00002 0.00000 0.00002 0.00002 2.09693 A2 2.06500 -0.00002 0.00000 0.00068 0.00068 2.06568 A3 2.10746 0.00005 0.00000 -0.00095 -0.00095 2.10651 A4 2.11165 0.00001 0.00000 -0.00052 -0.00052 2.11114 A5 2.12452 0.00007 0.00000 -0.00015 -0.00015 2.12436 A6 1.97998 -0.00005 0.00000 -0.00083 -0.00083 1.97916 A7 1.42046 0.00026 0.00000 -0.00340 -0.00340 1.41706 A8 2.06547 -0.00001 0.00000 0.00028 0.00028 2.06575 A9 2.10657 -0.00001 0.00000 -0.00006 -0.00006 2.10651 A10 2.09692 0.00001 0.00000 0.00006 0.00006 2.09698 A11 2.12427 0.00011 0.00000 0.00029 0.00028 2.12455 A12 2.11095 0.00001 0.00000 0.00022 0.00022 2.11116 A13 1.97836 -0.00007 0.00000 0.00048 0.00048 1.97884 A14 1.42091 0.00021 0.00000 -0.00090 -0.00089 1.42001 A15 1.99334 -0.00007 0.00000 -0.00089 -0.00090 1.99244 A16 2.10681 -0.00005 0.00000 -0.00172 -0.00173 2.10508 A17 2.11063 0.00019 0.00000 0.00104 0.00104 2.11167 A18 1.38726 0.00007 0.00000 -0.00528 -0.00528 1.38198 A19 2.10979 -0.00004 0.00000 -0.00063 -0.00063 2.10916 A20 2.10534 0.00000 0.00000 -0.00011 -0.00012 2.10523 A21 1.99222 0.00008 0.00000 0.00204 0.00204 1.99426 A22 1.38399 0.00042 0.00000 0.00259 0.00259 1.38658 D1 0.00660 0.00006 0.00000 0.00350 0.00350 0.01010 D2 2.73777 0.00012 0.00000 -0.00106 -0.00106 2.73671 D3 2.96742 0.00009 0.00000 0.00192 0.00192 2.96934 D4 -0.58460 0.00015 0.00000 -0.00264 -0.00264 -0.58724 D5 0.00376 -0.00001 0.00000 -0.00299 -0.00299 0.00077 D6 2.96514 -0.00004 0.00000 -0.00118 -0.00118 2.96396 D7 -2.96029 -0.00004 0.00000 -0.00138 -0.00138 -2.96167 D8 0.00108 -0.00007 0.00000 0.00043 0.00043 0.00152 D9 2.13709 0.00020 0.00000 0.00622 0.00622 2.14331 D10 -1.38655 0.00027 0.00000 0.00202 0.00203 -1.38453 D11 -0.87601 0.00032 0.00000 0.00306 0.00307 -0.87293 D12 0.58170 0.00004 0.00000 0.00123 0.00123 0.58293 D13 -2.97817 0.00017 0.00000 0.00417 0.00417 -2.97400 D14 -2.74335 0.00000 0.00000 0.00309 0.00309 -2.74025 D15 -0.02004 0.00014 0.00000 0.00603 0.00603 -0.01400 D16 -2.14674 0.00031 0.00000 0.00389 0.00389 -2.14285 D17 1.38405 0.00018 0.00000 0.00121 0.00121 1.38525 D18 0.86829 0.00038 0.00000 0.00236 0.00236 0.87065 D19 1.96354 0.00006 0.00000 0.00515 0.00515 1.96869 D20 -1.57508 0.00019 0.00000 0.00059 0.00059 -1.57449 D21 2.71926 0.00013 0.00000 -0.00035 -0.00035 2.71891 D22 0.01002 0.00002 0.00000 -0.00436 -0.00436 0.00566 D23 0.00033 -0.00001 0.00000 0.00425 0.00425 0.00459 D24 -2.70891 -0.00012 0.00000 0.00025 0.00025 -2.70866 D25 1.57430 0.00010 0.00000 0.00213 0.00213 1.57642 D26 -1.97350 0.00020 0.00000 0.00544 0.00544 -1.96806 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.016662 0.001800 NO RMS Displacement 0.004518 0.001200 NO Predicted change in Energy=-4.386181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397177 -0.032489 -0.335216 2 1 0 -2.135362 0.143372 -1.117214 3 6 0 -0.988115 1.004806 0.477439 4 1 0 -1.397006 1.999341 0.358705 5 1 0 -0.567036 0.826527 1.462063 6 6 0 -0.719942 -1.270220 -0.319099 7 1 0 -0.960750 -2.002009 -1.089627 8 6 0 0.364405 -1.469205 0.511170 9 1 0 0.431257 -0.996441 1.486230 10 1 0 0.980354 -2.354008 0.419901 11 6 0 0.992562 1.257297 -0.222342 12 1 0 0.612882 1.664443 -1.151732 13 1 0 1.165861 1.997901 0.547644 14 6 0 1.652778 0.043375 -0.203518 15 1 0 2.355402 -0.194447 0.585647 16 1 0 1.804867 -0.516274 -1.118529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089663 0.000000 3 C 1.379754 2.145032 0.000000 4 H 2.147059 2.483572 1.081845 0.000000 5 H 2.158068 3.094999 1.085623 1.811558 0.000000 6 C 1.410987 2.153752 2.425311 3.407032 2.755407 7 H 2.153744 2.446045 3.390779 4.277708 3.829719 8 C 2.425632 3.391294 2.819783 3.893151 2.653707 9 H 2.755002 3.829442 2.652785 3.686267 2.078553 10 H 3.407683 4.278706 3.893561 4.960568 3.687319 11 C 2.717930 3.438828 2.115781 2.568711 2.335622 12 H 2.754381 3.141289 2.377501 2.536380 2.987681 13 H 3.386900 4.136316 2.372927 2.569822 2.282808 14 C 3.053740 3.898057 2.891777 3.666481 2.883585 15 H 3.867307 4.814647 3.553734 4.352559 3.217318 16 H 3.331773 3.995065 3.558307 4.331574 3.753465 6 7 8 9 10 6 C 0.000000 7 H 1.089595 0.000000 8 C 1.380126 2.145336 0.000000 9 H 2.158570 3.095786 1.085687 0.000000 10 H 2.147492 2.484042 1.081943 1.811506 0.000000 11 C 3.054567 3.897524 2.892479 2.883334 3.667990 12 H 3.328956 3.990370 3.556225 3.751285 4.330476 13 H 3.871449 4.816888 3.558719 3.222836 4.357733 14 C 2.714534 3.435013 2.111535 2.329931 2.566758 15 H 3.381360 4.131669 2.365296 2.270810 2.565528 16 H 2.753576 3.139567 2.374642 2.983644 2.534532 11 12 13 14 15 11 C 0.000000 12 H 1.083371 0.000000 13 H 1.082314 1.817927 0.000000 14 C 1.381973 2.146709 2.149768 0.000000 15 H 2.148893 3.083883 2.494562 1.083060 0.000000 16 H 2.146753 2.485450 3.083105 1.083321 1.819582 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 -1.261889 0.703400 -0.284451 2 1 0 -1.849893 1.220083 -1.042511 3 6 0 -0.382160 1.409241 0.510274 4 1 0 -0.269516 2.479653 0.401102 5 1 0 -0.067482 1.039447 1.481256 6 6 0 -1.258316 -0.707582 -0.285683 7 1 0 -1.843053 -1.225951 -1.045020 8 6 0 -0.375986 -1.410535 0.509364 9 1 0 -0.061468 -1.039097 1.479842 10 1 0 -0.260858 -2.480907 0.401427 11 6 0 1.455864 0.693372 -0.255056 12 1 0 1.288591 1.243756 -1.173091 13 1 0 1.985530 1.251741 0.505918 14 6 0 1.455957 -0.688600 -0.253118 15 1 0 1.983353 -1.242809 0.513514 16 1 0 1.293970 -1.241687 -1.170418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002316 3.8679183 2.4567521 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0587879323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 -0.000891 -0.000263 0.025345 Ang= -2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112862926941 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0054 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 0.000056512 -0.000327631 -0.000252375 2 1 0.000019653 0.000003403 -0.000019714 3 6 0.000374499 0.000271594 0.000108880 4 1 -0.000039460 0.000019486 0.000046056 5 1 0.000090291 0.000088168 -0.000059165 6 6 -0.000176225 0.000081264 0.000096260 7 1 -0.000016929 -0.000026356 0.000016940 8 6 0.000075322 0.000267692 -0.000100855 9 1 -0.000084850 -0.000134177 0.000067361 10 1 -0.000006538 0.000019703 -0.000016814 11 6 -0.000623003 -0.000161554 -0.000136389 12 1 0.000089026 0.000052735 -0.000041591 13 1 -0.000058970 -0.000008416 0.000233314 14 6 0.000109458 -0.000230357 0.000245435 15 1 0.000130651 0.000091906 -0.000172474 16 1 0.000060562 -0.000007461 -0.000014872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623003 RMS 0.000163189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486686 RMS 0.000128667 Search for a saddle point. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18577 0.00315 0.00817 0.01039 0.01383 Eigenvalues --- 0.01791 0.02073 0.02439 0.02746 0.02992 Eigenvalues --- 0.03195 0.03569 0.04767 0.07283 0.07699 Eigenvalues --- 0.08388 0.08745 0.08847 0.09244 0.10221 Eigenvalues --- 0.10407 0.10503 0.11270 0.11337 0.12483 Eigenvalues --- 0.13560 0.15839 0.24286 0.25666 0.26798 Eigenvalues --- 0.26910 0.27013 0.27741 0.28020 0.28042 Eigenvalues --- 0.28864 0.29113 0.31874 0.46176 0.69304 Eigenvalues --- 0.70022 0.81579 Eigenvectors required to have negative eigenvalues: A7 D21 A18 D2 D4 1 -0.33954 -0.28637 -0.27403 -0.26407 -0.25732 A22 R11 A14 D24 R3 1 -0.25623 -0.23969 -0.23710 0.21329 -0.18707 RFO step: Lambda0=2.141373802D-06 Lambda=-8.07465055D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00568640 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 -0.00005 -0.00005 2.05911 R2 2.60736 0.00028 0.00000 0.00024 0.00024 2.60760 R3 2.66638 -0.00021 0.00000 0.00020 0.00020 2.66658 R4 2.04439 0.00003 0.00000 0.00028 0.00028 2.04467 R5 2.05153 -0.00003 0.00000 0.00029 0.00029 2.05182 R6 4.31388 -0.00041 0.00000 -0.00332 -0.00332 4.31056 R7 2.05904 0.00001 0.00000 0.00025 0.00025 2.05929 R8 2.60806 -0.00002 0.00000 -0.00119 -0.00119 2.60687 R9 2.05165 -0.00002 0.00000 -0.00081 -0.00081 2.05084 R10 2.04458 -0.00002 0.00000 -0.00002 -0.00002 2.04456 R11 4.29121 0.00002 0.00000 0.00653 0.00653 4.29774 R12 2.04727 0.00002 0.00000 0.00000 0.00000 2.04728 R13 2.04528 0.00027 0.00000 0.00120 0.00120 2.04647 R14 2.61155 0.00020 0.00000 -0.00053 -0.00053 2.61102 R15 2.04669 -0.00011 0.00000 -0.00163 -0.00163 2.04505 R16 2.04718 0.00002 0.00000 -0.00013 -0.00013 2.04704 A1 2.09693 0.00004 0.00000 -0.00007 -0.00007 2.09686 A2 2.06568 0.00002 0.00000 -0.00025 -0.00025 2.06542 A3 2.10651 -0.00006 0.00000 0.00014 0.00015 2.10666 A4 2.11114 0.00003 0.00000 -0.00012 -0.00012 2.11101 A5 2.12436 -0.00001 0.00000 0.00074 0.00074 2.12510 A6 1.97916 -0.00003 0.00000 -0.00133 -0.00134 1.97782 A7 1.41706 -0.00049 0.00000 -0.00419 -0.00417 1.41289 A8 2.06575 0.00004 0.00000 -0.00049 -0.00049 2.06526 A9 2.10651 -0.00007 0.00000 0.00101 0.00102 2.10752 A10 2.09698 0.00002 0.00000 -0.00034 -0.00034 2.09664 A11 2.12455 0.00006 0.00000 0.00282 0.00282 2.12737 A12 2.11116 -0.00003 0.00000 -0.00007 -0.00008 2.11109 A13 1.97884 -0.00003 0.00000 -0.00056 -0.00057 1.97827 A14 1.42001 -0.00022 0.00000 0.00647 0.00646 1.42648 A15 1.99244 0.00008 0.00000 0.00024 0.00023 1.99268 A16 2.10508 0.00006 0.00000 0.00028 0.00028 2.10536 A17 2.11167 -0.00021 0.00000 -0.00256 -0.00256 2.10911 A18 1.38198 -0.00017 0.00000 0.00034 0.00033 1.38231 A19 2.10916 0.00006 0.00000 0.00125 0.00125 2.11041 A20 2.10523 0.00000 0.00000 0.00137 0.00137 2.10659 A21 1.99426 -0.00007 0.00000 -0.00040 -0.00041 1.99385 A22 1.38658 -0.00034 0.00000 0.00119 0.00118 1.38776 D1 0.01010 0.00002 0.00000 0.00642 0.00642 0.01652 D2 2.73671 -0.00004 0.00000 0.00404 0.00403 2.74074 D3 2.96934 0.00003 0.00000 0.00528 0.00528 2.97462 D4 -0.58724 -0.00002 0.00000 0.00290 0.00290 -0.58434 D5 0.00077 -0.00001 0.00000 -0.00272 -0.00272 -0.00195 D6 2.96396 -0.00007 0.00000 -0.00159 -0.00159 2.96236 D7 -2.96167 -0.00003 0.00000 -0.00162 -0.00162 -2.96329 D8 0.00152 -0.00009 0.00000 -0.00049 -0.00049 0.00102 D9 2.14331 0.00000 0.00000 0.00088 0.00088 2.14419 D10 -1.38453 -0.00004 0.00000 -0.00111 -0.00112 -1.38564 D11 -0.87293 -0.00002 0.00000 -0.00472 -0.00472 -0.87765 D12 0.58293 0.00007 0.00000 -0.00006 -0.00006 0.58287 D13 -2.97400 0.00006 0.00000 0.00614 0.00615 -2.96786 D14 -2.74025 0.00001 0.00000 0.00108 0.00107 -2.73918 D15 -0.01400 0.00000 0.00000 0.00728 0.00728 -0.00672 D16 -2.14285 0.00001 0.00000 0.00614 0.00615 -2.13670 D17 1.38525 0.00002 0.00000 0.00033 0.00034 1.38559 D18 0.87065 -0.00020 0.00000 -0.00804 -0.00805 0.86259 D19 1.96869 0.00002 0.00000 0.00485 0.00485 1.97354 D20 -1.57449 -0.00016 0.00000 -0.00029 -0.00027 -1.57476 D21 2.71891 -0.00012 0.00000 0.00093 0.00094 2.71985 D22 0.00566 -0.00008 0.00000 -0.00505 -0.00505 0.00061 D23 0.00459 0.00006 0.00000 0.00646 0.00647 0.01105 D24 -2.70866 0.00011 0.00000 0.00049 0.00048 -2.70818 D25 1.57642 -0.00001 0.00000 0.00164 0.00163 1.57805 D26 -1.96806 -0.00004 0.00000 0.00764 0.00764 -1.96042 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.015208 0.001800 NO RMS Displacement 0.005686 0.001200 NO Predicted change in Energy=-2.967703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396379 -0.030629 -0.334777 2 1 0 -2.132602 0.147520 -1.118069 3 6 0 -0.986315 1.005329 0.479292 4 1 0 -1.396999 1.999694 0.364046 5 1 0 -0.564024 0.826084 1.463393 6 6 0 -0.721444 -1.269743 -0.319144 7 1 0 -0.964331 -2.000681 -1.090014 8 6 0 0.361658 -1.472591 0.510771 9 1 0 0.432187 -1.002805 1.486532 10 1 0 0.978614 -2.356173 0.414704 11 6 0 0.988983 1.255800 -0.225913 12 1 0 0.610208 1.658215 -1.157733 13 1 0 1.160566 2.000415 0.541473 14 6 0 1.656393 0.046245 -0.201152 15 1 0 2.356517 -0.186399 0.590587 16 1 0 1.811947 -0.518311 -1.112475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089635 0.000000 3 C 1.379881 2.145081 0.000000 4 H 2.147223 2.483611 1.081991 0.000000 5 H 2.158747 3.095937 1.085777 1.811014 0.000000 6 C 1.411094 2.153667 2.425616 3.407689 2.755850 7 H 2.153638 2.445488 3.391062 4.278375 3.830239 8 C 2.425881 3.391048 2.821012 3.895018 2.654860 9 H 2.757888 3.832144 2.656931 3.690650 2.082740 10 H 3.407414 4.277561 3.894203 4.961822 3.688664 11 C 2.712324 3.430527 2.112309 2.567945 2.334575 12 H 2.748790 3.131578 2.378024 2.541909 2.990245 13 H 3.380965 4.127015 2.367100 2.563713 2.281052 14 C 3.056662 3.899676 2.892534 3.668599 2.882552 15 H 3.868436 4.814893 3.550652 4.349622 3.211927 16 H 3.337065 4.000353 3.561666 4.337948 3.753362 6 7 8 9 10 6 C 0.000000 7 H 1.089727 0.000000 8 C 1.379497 2.144676 0.000000 9 H 2.159301 3.095901 1.085257 0.000000 10 H 2.146871 2.483059 1.081934 1.810802 0.000000 11 C 3.051658 3.894454 2.894884 2.888561 3.668357 12 H 3.324074 3.983878 3.556351 3.755644 4.327077 13 H 3.869956 4.815154 3.563842 3.231564 4.362228 14 C 2.720267 3.442118 2.118970 2.333980 2.571045 15 H 3.387490 4.140540 2.374895 2.274266 2.576329 16 H 2.759002 3.147323 2.376745 2.982165 2.530702 11 12 13 14 15 11 C 0.000000 12 H 1.083373 0.000000 13 H 1.082947 1.818598 0.000000 14 C 1.381692 2.146625 2.148515 0.000000 15 H 2.148664 3.083637 2.492963 1.082195 0.000000 16 H 2.147260 2.486662 3.082826 1.083250 1.818554 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 -1.257119 0.709774 -0.284506 2 1 0 -1.839798 1.230270 -1.044029 3 6 0 -0.374660 1.409981 0.512393 4 1 0 -0.259112 2.480638 0.407293 5 1 0 -0.061458 1.037056 1.482827 6 6 0 -1.262032 -0.701310 -0.286753 7 1 0 -1.849895 -1.215195 -1.046914 8 6 0 -0.385994 -1.411005 0.508171 9 1 0 -0.068681 -1.045669 1.479574 10 1 0 -0.273876 -2.481147 0.394999 11 6 0 1.454982 0.687791 -0.257479 12 1 0 1.288918 1.234703 -1.177809 13 1 0 1.986867 1.248027 0.501473 14 6 0 1.457984 -0.693880 -0.250456 15 1 0 1.983059 -1.244872 0.518862 16 1 0 1.295017 -1.251916 -1.164494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3972555 3.8662566 2.4558011 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0422096719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000262 0.000229 0.002149 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112864489056 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0054 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 -0.000004303 0.000218115 0.000128950 2 1 -0.000045855 -0.000010835 0.000024765 3 6 -0.000235291 -0.000185500 0.000043258 4 1 0.000076412 0.000007223 -0.000066131 5 1 0.000050435 0.000012137 -0.000127669 6 6 0.000071782 -0.000235621 0.000143306 7 1 0.000050271 0.000035778 -0.000046928 8 6 0.000099119 -0.000136330 -0.000130454 9 1 -0.000072778 0.000107550 -0.000000930 10 1 -0.000070842 -0.000060627 0.000059656 11 6 0.000580723 0.000186043 -0.000011537 12 1 -0.000041713 -0.000003960 -0.000005034 13 1 -0.000142483 -0.000026163 0.000056015 14 6 -0.000419006 0.000177197 -0.000234247 15 1 0.000121316 -0.000096915 0.000157908 16 1 -0.000017786 0.000011907 0.000009071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580723 RMS 0.000148536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520105 RMS 0.000131510 Search for a saddle point. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16974 0.00214 0.00728 0.01026 0.01245 Eigenvalues --- 0.01753 0.02132 0.02448 0.02722 0.03018 Eigenvalues --- 0.03217 0.03680 0.04768 0.07472 0.07664 Eigenvalues --- 0.08422 0.08770 0.08888 0.09267 0.10245 Eigenvalues --- 0.10396 0.10505 0.11284 0.11342 0.12785 Eigenvalues --- 0.13565 0.15868 0.24302 0.25678 0.26800 Eigenvalues --- 0.26922 0.27011 0.27750 0.28020 0.28070 Eigenvalues --- 0.28883 0.29201 0.32135 0.46192 0.69286 Eigenvalues --- 0.70031 0.81560 Eigenvectors required to have negative eigenvalues: D21 A7 A14 D2 A22 1 -0.30727 -0.28985 -0.27264 -0.26628 -0.26081 D4 A18 R11 D24 R3 1 -0.26023 -0.25490 -0.24982 0.19738 -0.18202 RFO step: Lambda0=1.332971225D-06 Lambda=-1.07878032D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00843760 RMS(Int)= 0.00004804 Iteration 2 RMS(Cart)= 0.00005219 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00001 0.00000 0.00014 0.00014 2.05925 R2 2.60760 -0.00009 0.00000 -0.00071 -0.00070 2.60689 R3 2.66658 0.00020 0.00000 0.00008 0.00008 2.66666 R4 2.04467 -0.00002 0.00000 -0.00016 -0.00016 2.04451 R5 2.05182 -0.00007 0.00000 -0.00061 -0.00061 2.05121 R6 4.31056 0.00014 0.00000 -0.01474 -0.01474 4.29582 R7 2.05929 0.00000 0.00000 -0.00014 -0.00014 2.05914 R8 2.60687 -0.00012 0.00000 0.00060 0.00060 2.60747 R9 2.05084 0.00004 0.00000 0.00068 0.00068 2.05152 R10 2.04456 0.00000 0.00000 0.00018 0.00018 2.04474 R11 4.29774 0.00004 0.00000 0.00416 0.00417 4.30191 R12 2.04728 0.00002 0.00000 -0.00035 -0.00035 2.04693 R13 2.04647 -0.00014 0.00000 -0.00014 -0.00014 2.04633 R14 2.61102 -0.00015 0.00000 -0.00009 -0.00009 2.61093 R15 2.04505 0.00028 0.00000 0.00071 0.00071 2.04576 R16 2.04704 -0.00002 0.00000 0.00046 0.00046 2.04751 A1 2.09686 -0.00005 0.00000 -0.00010 -0.00010 2.09677 A2 2.06542 -0.00004 0.00000 -0.00008 -0.00008 2.06535 A3 2.10666 0.00010 0.00000 0.00051 0.00050 2.10716 A4 2.11101 0.00000 0.00000 0.00034 0.00034 2.11136 A5 2.12510 -0.00008 0.00000 0.00106 0.00105 2.12615 A6 1.97782 0.00008 0.00000 0.00063 0.00063 1.97845 A7 1.41289 0.00052 0.00000 0.00990 0.00991 1.42280 A8 2.06526 -0.00001 0.00000 0.00024 0.00024 2.06550 A9 2.10752 0.00002 0.00000 -0.00060 -0.00061 2.10691 A10 2.09664 -0.00001 0.00000 0.00017 0.00017 2.09681 A11 2.12737 -0.00009 0.00000 -0.00163 -0.00164 2.12573 A12 2.11109 0.00003 0.00000 -0.00037 -0.00037 2.11072 A13 1.97827 0.00003 0.00000 -0.00040 -0.00040 1.97787 A14 1.42648 0.00019 0.00000 -0.00846 -0.00845 1.41802 A15 1.99268 -0.00008 0.00000 0.00128 0.00126 1.99394 A16 2.10536 -0.00005 0.00000 0.00115 0.00114 2.10651 A17 2.10911 0.00021 0.00000 0.00048 0.00048 2.10959 A18 1.38231 0.00012 0.00000 0.00643 0.00641 1.38871 A19 2.11041 -0.00011 0.00000 0.00032 0.00033 2.11074 A20 2.10659 0.00003 0.00000 -0.00147 -0.00148 2.10512 A21 1.99385 0.00005 0.00000 -0.00159 -0.00160 1.99225 A22 1.38776 0.00035 0.00000 -0.00382 -0.00384 1.38392 D1 0.01652 -0.00002 0.00000 -0.00707 -0.00707 0.00945 D2 2.74074 0.00000 0.00000 -0.00106 -0.00107 2.73968 D3 2.97462 0.00001 0.00000 -0.00500 -0.00501 2.96961 D4 -0.58434 0.00003 0.00000 0.00100 0.00099 -0.58335 D5 -0.00195 0.00005 0.00000 0.00054 0.00053 -0.00142 D6 2.96236 0.00004 0.00000 -0.00069 -0.00070 2.96167 D7 -2.96329 0.00003 0.00000 -0.00149 -0.00148 -2.96477 D8 0.00102 0.00002 0.00000 -0.00271 -0.00271 -0.00169 D9 2.14419 0.00016 0.00000 -0.00559 -0.00560 2.13858 D10 -1.38564 0.00016 0.00000 -0.00008 -0.00009 -1.38574 D11 -0.87765 0.00018 0.00000 0.00896 0.00898 -0.86867 D12 0.58287 0.00003 0.00000 0.00215 0.00215 0.58502 D13 -2.96786 -0.00006 0.00000 -0.00498 -0.00497 -2.97283 D14 -2.73918 0.00002 0.00000 0.00091 0.00091 -2.73827 D15 -0.00672 -0.00008 0.00000 -0.00622 -0.00622 -0.01294 D16 -2.13670 -0.00002 0.00000 -0.00802 -0.00800 -2.14471 D17 1.38559 0.00007 0.00000 -0.00142 -0.00141 1.38418 D18 0.86259 0.00037 0.00000 0.00980 0.00978 0.87238 D19 1.97354 0.00003 0.00000 -0.00999 -0.00998 1.96356 D20 -1.57476 0.00022 0.00000 -0.00232 -0.00229 -1.57705 D21 2.71985 0.00003 0.00000 -0.00791 -0.00789 2.71195 D22 0.00061 0.00009 0.00000 0.00007 0.00007 0.00068 D23 0.01105 -0.00017 0.00000 -0.01609 -0.01609 -0.00504 D24 -2.70818 -0.00012 0.00000 -0.00812 -0.00813 -2.71631 D25 1.57805 0.00002 0.00000 -0.00445 -0.00448 1.57358 D26 -1.96042 -0.00003 0.00000 -0.01196 -0.01196 -1.97239 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.025829 0.001800 NO RMS Displacement 0.008438 0.001200 NO Predicted change in Energy=-4.739817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397575 -0.032305 -0.335946 2 1 0 -2.134627 0.142434 -1.119326 3 6 0 -0.990910 1.005837 0.476415 4 1 0 -1.399947 2.000172 0.355958 5 1 0 -0.568699 0.830548 1.460904 6 6 0 -0.720428 -1.270223 -0.317491 7 1 0 -0.961944 -2.003525 -1.086439 8 6 0 0.364218 -1.467985 0.512161 9 1 0 0.432249 -0.995424 1.487160 10 1 0 0.980128 -2.352940 0.421099 11 6 0 0.993146 1.255528 -0.221004 12 1 0 0.614473 1.667114 -1.148634 13 1 0 1.163391 1.991209 0.555141 14 6 0 1.654896 0.042767 -0.205711 15 1 0 2.360863 -0.196148 0.579457 16 1 0 1.805745 -0.515090 -1.122226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089708 0.000000 3 C 1.379509 2.144747 0.000000 4 H 2.147021 2.483427 1.081908 0.000000 5 H 2.158754 3.095677 1.085452 1.811049 0.000000 6 C 1.411138 2.153717 2.425675 3.407458 2.756619 7 H 2.153769 2.445691 3.391107 4.278078 3.830870 8 C 2.425773 3.391080 2.820894 3.894199 2.655880 9 H 2.756732 3.831102 2.655566 3.689194 2.082489 10 H 3.407629 4.278025 3.894796 4.961712 3.689804 11 C 2.717953 3.439320 2.117834 2.571823 2.334262 12 H 2.756233 3.143733 2.378093 2.536259 2.984866 13 H 3.383370 4.135061 2.370268 2.571081 2.273252 14 C 3.056170 3.899373 2.897083 3.671372 2.888352 15 H 3.871777 4.817668 3.562270 4.360902 3.226978 16 H 3.333553 3.994856 3.562324 4.334517 3.757830 6 7 8 9 10 6 C 0.000000 7 H 1.089652 0.000000 8 C 1.379814 2.145001 0.000000 9 H 2.158922 3.095716 1.085618 0.000000 10 H 2.147017 2.483225 1.082028 1.810942 0.000000 11 C 3.053697 3.897792 2.889741 2.880836 3.665175 12 H 3.331773 3.995316 3.556644 3.750964 4.331120 13 H 3.866161 4.813495 3.550570 3.212974 4.350079 14 C 2.716358 3.436691 2.112714 2.332063 2.566635 15 H 3.384155 4.133142 2.368267 2.276470 2.565786 16 H 2.756697 3.142741 2.378493 2.987660 2.537949 11 12 13 14 15 11 C 0.000000 12 H 1.083188 0.000000 13 H 1.082871 1.819121 0.000000 14 C 1.381642 2.147112 2.148697 0.000000 15 H 2.149128 3.083493 2.493805 1.082570 0.000000 16 H 2.146534 2.486332 3.083458 1.083495 1.818132 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 -1.274683 0.680236 -0.285965 2 1 0 -1.871314 1.184261 -1.045869 3 6 0 -0.410216 1.404270 0.508714 4 1 0 -0.317535 2.476452 0.397538 5 1 0 -0.086844 1.042768 1.479772 6 6 0 -1.245209 -0.730593 -0.284408 7 1 0 -1.821226 -1.260914 -1.042238 8 6 0 -0.349631 -1.415973 0.510629 9 1 0 -0.041506 -1.039227 1.481035 10 1 0 -0.214853 -2.484194 0.403291 11 6 0 1.442810 0.718079 -0.253294 12 1 0 1.268843 1.268460 -1.169870 13 1 0 1.956959 1.283320 0.514017 14 6 0 1.470151 -0.663292 -0.254501 15 1 0 2.009654 -1.209922 0.508448 16 1 0 1.318485 -1.217374 -1.173169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985925 3.8653125 2.4551109 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0403660615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000567 -0.000050 -0.011315 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112861314039 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0054 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 -0.000045510 0.000063388 0.000051100 2 1 0.000017982 -0.000000627 -0.000021505 3 6 -0.000035467 0.000003281 -0.000020849 4 1 -0.000012578 -0.000013008 0.000010014 5 1 0.000039567 -0.000038207 -0.000032110 6 6 0.000051493 -0.000087791 0.000084464 7 1 0.000025272 0.000018892 -0.000025160 8 6 -0.000044101 -0.000183999 0.000027314 9 1 -0.000039576 0.000038297 -0.000042957 10 1 -0.000004170 0.000007098 -0.000018551 11 6 0.000206661 0.000110518 0.000130021 12 1 -0.000026309 -0.000017443 -0.000000323 13 1 -0.000015594 0.000016625 -0.000077110 14 6 -0.000065733 0.000139991 -0.000259685 15 1 0.000018094 -0.000017778 0.000153004 16 1 -0.000070031 -0.000039237 0.000042333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259685 RMS 0.000076317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162737 RMS 0.000062519 Search for a saddle point. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17168 0.00524 0.00997 0.01098 0.01463 Eigenvalues --- 0.01766 0.02165 0.02483 0.02776 0.03089 Eigenvalues --- 0.03219 0.03690 0.04774 0.07551 0.07710 Eigenvalues --- 0.08432 0.08767 0.08861 0.09320 0.10290 Eigenvalues --- 0.10400 0.10497 0.11269 0.11344 0.13024 Eigenvalues --- 0.13600 0.15960 0.24314 0.25712 0.26804 Eigenvalues --- 0.26928 0.27023 0.27759 0.28021 0.28113 Eigenvalues --- 0.28897 0.29310 0.32302 0.46217 0.69303 Eigenvalues --- 0.70035 0.81584 Eigenvectors required to have negative eigenvalues: D21 A7 A14 D2 A18 1 -0.30253 -0.29934 -0.26857 -0.26729 -0.26583 D4 A22 R11 D24 R3 1 -0.26030 -0.25544 -0.24852 0.20129 -0.18248 RFO step: Lambda0=3.252040712D-07 Lambda=-2.82389892D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265420 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 -0.00007 -0.00007 2.05918 R2 2.60689 0.00002 0.00000 0.00052 0.00052 2.60742 R3 2.66666 0.00009 0.00000 -0.00007 -0.00007 2.66660 R4 2.04451 -0.00001 0.00000 0.00003 0.00003 2.04454 R5 2.05121 -0.00001 0.00000 0.00022 0.00022 2.05143 R6 4.29582 0.00008 0.00000 0.00500 0.00500 4.30082 R7 2.05914 0.00000 0.00000 0.00003 0.00003 2.05917 R8 2.60747 -0.00009 0.00000 -0.00007 -0.00007 2.60740 R9 2.05152 0.00001 0.00000 -0.00016 -0.00016 2.05136 R10 2.04474 -0.00001 0.00000 -0.00022 -0.00022 2.04452 R11 4.30191 0.00004 0.00000 -0.00243 -0.00243 4.29948 R12 2.04693 0.00000 0.00000 0.00031 0.00031 2.04724 R13 2.04633 -0.00012 0.00000 -0.00014 -0.00014 2.04619 R14 2.61093 -0.00005 0.00000 0.00024 0.00024 2.61117 R15 2.04576 0.00015 0.00000 0.00048 0.00048 2.04624 R16 2.04751 -0.00003 0.00000 -0.00035 -0.00035 2.04716 A1 2.09677 -0.00002 0.00000 0.00008 0.00008 2.09684 A2 2.06535 -0.00003 0.00000 0.00016 0.00017 2.06551 A3 2.10716 0.00005 0.00000 -0.00039 -0.00039 2.10677 A4 2.11136 -0.00001 0.00000 -0.00037 -0.00037 2.11099 A5 2.12615 -0.00002 0.00000 -0.00126 -0.00127 2.12488 A6 1.97845 0.00003 0.00000 0.00018 0.00018 1.97863 A7 1.42280 0.00016 0.00000 -0.00323 -0.00323 1.41957 A8 2.06550 0.00000 0.00000 0.00003 0.00003 2.06554 A9 2.10691 0.00000 0.00000 -0.00008 -0.00008 2.10683 A10 2.09681 0.00000 0.00000 0.00007 0.00007 2.09688 A11 2.12573 -0.00006 0.00000 -0.00059 -0.00059 2.12514 A12 2.11072 0.00002 0.00000 0.00037 0.00037 2.11109 A13 1.97787 0.00004 0.00000 0.00083 0.00084 1.97871 A14 1.41802 0.00009 0.00000 0.00209 0.00209 1.42011 A15 1.99394 -0.00004 0.00000 -0.00086 -0.00086 1.99307 A16 2.10651 -0.00003 0.00000 -0.00090 -0.00090 2.10560 A17 2.10959 0.00011 0.00000 0.00063 0.00063 2.11023 A18 1.38871 -0.00002 0.00000 -0.00353 -0.00353 1.38519 A19 2.11074 -0.00008 0.00000 -0.00060 -0.00060 2.11014 A20 2.10512 0.00004 0.00000 0.00060 0.00060 2.10571 A21 1.99225 0.00006 0.00000 0.00116 0.00116 1.99341 A22 1.38392 0.00013 0.00000 0.00187 0.00187 1.38579 D1 0.00945 0.00005 0.00000 0.00333 0.00333 0.01278 D2 2.73968 0.00004 0.00000 -0.00087 -0.00087 2.73880 D3 2.96961 0.00005 0.00000 0.00240 0.00240 2.97201 D4 -0.58335 0.00004 0.00000 -0.00180 -0.00180 -0.58515 D5 -0.00142 0.00003 0.00000 0.00090 0.00090 -0.00052 D6 2.96167 0.00002 0.00000 0.00103 0.00103 2.96270 D7 -2.96477 0.00003 0.00000 0.00182 0.00182 -2.96296 D8 -0.00169 0.00002 0.00000 0.00195 0.00195 0.00026 D9 2.13858 0.00008 0.00000 0.00449 0.00449 2.14307 D10 -1.38574 0.00006 0.00000 0.00049 0.00049 -1.38525 D11 -0.86867 0.00007 0.00000 -0.00220 -0.00219 -0.87086 D12 0.58502 0.00000 0.00000 -0.00095 -0.00095 0.58408 D13 -2.97283 0.00003 0.00000 0.00103 0.00103 -2.97180 D14 -2.73827 -0.00002 0.00000 -0.00081 -0.00081 -2.73908 D15 -0.01294 0.00001 0.00000 0.00116 0.00116 -0.01178 D16 -2.14471 0.00006 0.00000 0.00276 0.00276 -2.14195 D17 1.38418 0.00003 0.00000 0.00100 0.00100 1.38518 D18 0.87238 0.00016 0.00000 -0.00081 -0.00081 0.87157 D19 1.96356 0.00004 0.00000 0.00496 0.00496 1.96852 D20 -1.57705 0.00011 0.00000 0.00179 0.00179 -1.57526 D21 2.71195 0.00008 0.00000 0.00205 0.00205 2.71401 D22 0.00068 0.00002 0.00000 -0.00139 -0.00139 -0.00071 D23 -0.00504 0.00001 0.00000 0.00539 0.00539 0.00035 D24 -2.71631 -0.00005 0.00000 0.00194 0.00194 -2.71437 D25 1.57358 0.00006 0.00000 0.00160 0.00160 1.57517 D26 -1.97239 0.00012 0.00000 0.00473 0.00473 -1.96765 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008019 0.001800 NO RMS Displacement 0.002656 0.001200 NO Predicted change in Energy=-1.249394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396849 -0.032598 -0.335710 2 1 0 -2.134159 0.143081 -1.118582 3 6 0 -0.987794 1.005275 0.476265 4 1 0 -1.397763 1.999457 0.357572 5 1 0 -0.565985 0.828187 1.460731 6 6 0 -0.720711 -1.271036 -0.317892 7 1 0 -0.962571 -2.003664 -1.087395 8 6 0 0.363404 -1.470158 0.512069 9 1 0 0.431194 -0.997384 1.486890 10 1 0 0.979425 -2.354827 0.420353 11 6 0 0.992048 1.257314 -0.221818 12 1 0 0.614310 1.667126 -1.150806 13 1 0 1.163396 1.995453 0.551642 14 6 0 1.654059 0.044573 -0.204712 15 1 0 2.358099 -0.193615 0.582751 16 1 0 1.804877 -0.515214 -1.119838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379786 2.145011 0.000000 4 H 2.147065 2.483433 1.081924 0.000000 5 H 2.158353 3.095384 1.085567 1.811267 0.000000 6 C 1.411102 2.153756 2.425615 3.407458 2.755753 7 H 2.153771 2.445834 3.391074 4.278119 3.830093 8 C 2.425654 3.391074 2.820423 3.894073 2.654451 9 H 2.755798 3.830168 2.654342 3.688021 2.080327 10 H 3.407499 4.278115 3.894016 4.961325 3.688124 11 C 2.717291 3.437859 2.114383 2.568592 2.332935 12 H 2.756484 3.142902 2.377424 2.536550 2.986142 13 H 3.384558 4.134586 2.369335 2.568504 2.275898 14 C 3.054694 3.898136 2.892415 3.667608 2.883808 15 H 3.868996 4.815422 3.555795 4.355086 3.219503 16 H 3.331489 3.993664 3.557870 4.331652 3.753005 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379779 2.145023 0.000000 9 H 2.158473 3.095501 1.085535 0.000000 10 H 2.147107 2.483539 1.081912 1.811273 0.000000 11 C 3.055376 3.899197 2.893594 2.884077 3.668801 12 H 3.332990 3.995657 3.559587 3.753743 4.333353 13 H 3.869870 4.816546 3.556966 3.219919 4.356147 14 C 2.717199 3.438192 2.115178 2.332937 2.569622 15 H 3.383942 4.134310 2.369255 2.275187 2.568648 16 H 2.755536 3.142500 2.377579 2.985720 2.537269 11 12 13 14 15 11 C 0.000000 12 H 1.083352 0.000000 13 H 1.082796 1.818687 0.000000 14 C 1.381771 2.146823 2.149128 0.000000 15 H 2.149098 3.083566 2.494053 1.082823 0.000000 16 H 2.146855 2.486164 3.083632 1.083311 1.818871 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 -1.257692 0.710130 -0.285010 2 1 0 -1.841991 1.229763 -1.043927 3 6 0 -0.374130 1.411346 0.509612 4 1 0 -0.256746 2.481387 0.401022 5 1 0 -0.060560 1.040116 1.480343 6 6 0 -1.263042 -0.700962 -0.285121 7 1 0 -1.851650 -1.216052 -1.043804 8 6 0 -0.385074 -1.409056 0.509589 9 1 0 -0.068023 -1.040198 1.480057 10 1 0 -0.275623 -2.479902 0.400768 11 6 0 1.459311 0.685809 -0.253740 12 1 0 1.298318 1.238888 -1.171257 13 1 0 1.988979 1.239695 0.511185 14 6 0 1.453976 -0.695952 -0.254189 15 1 0 1.979123 -1.254339 0.510618 16 1 0 1.288084 -1.247255 -1.171852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994608 3.8655301 2.4553645 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0443962358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.000424 -0.000067 0.011887 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860276605 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0054 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 0.000034867 -0.000012372 -0.000049045 2 1 0.000002221 -0.000004464 0.000000200 3 6 -0.000032480 0.000012171 0.000037221 4 1 0.000019258 0.000011270 -0.000005722 5 1 0.000030217 0.000017655 -0.000002760 6 6 -0.000011035 -0.000003525 0.000031130 7 1 0.000012290 0.000011528 -0.000012425 8 6 -0.000027017 0.000011941 -0.000022089 9 1 0.000012135 0.000004131 0.000005603 10 1 0.000013730 0.000013545 -0.000004284 11 6 -0.000036280 -0.000026428 -0.000011635 12 1 -0.000018679 -0.000007175 0.000007641 13 1 -0.000003544 -0.000010412 0.000010908 14 6 0.000004173 -0.000015535 0.000032361 15 1 -0.000005591 0.000003614 -0.000019072 16 1 0.000005734 -0.000005943 0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049045 RMS 0.000018413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113685 RMS 0.000027631 Search for a saddle point. Step number 17 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17274 0.00508 0.00999 0.01109 0.01540 Eigenvalues --- 0.01776 0.02241 0.02482 0.02739 0.03102 Eigenvalues --- 0.03221 0.03808 0.04759 0.07534 0.07799 Eigenvalues --- 0.08452 0.08793 0.08889 0.09361 0.10292 Eigenvalues --- 0.10473 0.10502 0.11259 0.11345 0.13249 Eigenvalues --- 0.13651 0.16085 0.24353 0.25749 0.26801 Eigenvalues --- 0.26934 0.27030 0.27770 0.28022 0.28154 Eigenvalues --- 0.28917 0.29430 0.32677 0.46339 0.69314 Eigenvalues --- 0.70040 0.81662 Eigenvectors required to have negative eigenvalues: A7 D21 A18 A14 D2 1 -0.30323 -0.30083 -0.27301 -0.26947 -0.26631 D4 A22 R11 D24 R3 1 -0.26269 -0.25030 -0.24462 0.19444 -0.18239 RFO step: Lambda0=3.634928408D-08 Lambda=-1.94072874D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036498 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R2 2.60742 0.00002 0.00000 -0.00001 -0.00001 2.60741 R3 2.66660 -0.00002 0.00000 -0.00001 -0.00001 2.66659 R4 2.04454 0.00000 0.00000 0.00002 0.00002 2.04456 R5 2.05143 0.00001 0.00000 0.00000 0.00000 2.05142 R6 4.30082 -0.00005 0.00000 -0.00002 -0.00002 4.30080 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60740 -0.00002 0.00000 -0.00004 -0.00004 2.60736 R9 2.05136 0.00001 0.00000 0.00004 0.00004 2.05140 R10 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R11 4.29948 -0.00003 0.00000 -0.00007 -0.00007 4.29941 R12 2.04724 0.00000 0.00000 -0.00003 -0.00003 2.04720 R13 2.04619 0.00003 0.00000 0.00000 0.00000 2.04619 R14 2.61117 0.00001 0.00000 -0.00002 -0.00002 2.61115 R15 2.04624 -0.00002 0.00000 -0.00007 -0.00007 2.04617 R16 2.04716 0.00000 0.00000 0.00002 0.00002 2.04718 A1 2.09684 0.00001 0.00000 -0.00001 -0.00001 2.09684 A2 2.06551 0.00000 0.00000 -0.00004 -0.00004 2.06548 A3 2.10677 -0.00002 0.00000 0.00007 0.00007 2.10684 A4 2.11099 0.00001 0.00000 0.00008 0.00008 2.11106 A5 2.12488 0.00002 0.00000 0.00039 0.00039 2.12526 A6 1.97863 -0.00001 0.00000 -0.00016 -0.00016 1.97847 A7 1.41957 -0.00011 0.00000 0.00006 0.00006 1.41963 A8 2.06554 0.00000 0.00000 -0.00005 -0.00005 2.06549 A9 2.10683 -0.00001 0.00000 0.00003 0.00003 2.10686 A10 2.09688 0.00001 0.00000 -0.00004 -0.00004 2.09684 A11 2.12514 0.00002 0.00000 0.00021 0.00021 2.12535 A12 2.11109 0.00000 0.00000 0.00005 0.00005 2.11113 A13 1.97871 -0.00001 0.00000 -0.00015 -0.00015 1.97855 A14 1.42011 -0.00009 0.00000 0.00009 0.00009 1.42020 A15 1.99307 0.00001 0.00000 0.00015 0.00015 1.99323 A16 2.10560 0.00001 0.00000 0.00011 0.00011 2.10571 A17 2.11023 -0.00003 0.00000 -0.00023 -0.00023 2.10999 A18 1.38519 -0.00005 0.00000 0.00019 0.00019 1.38538 A19 2.11014 0.00001 0.00000 -0.00003 -0.00003 2.11011 A20 2.10571 0.00000 0.00000 0.00002 0.00002 2.10574 A21 1.99341 -0.00001 0.00000 -0.00001 -0.00001 1.99339 A22 1.38579 -0.00008 0.00000 -0.00023 -0.00023 1.38556 D1 0.01278 -0.00002 0.00000 -0.00052 -0.00052 0.01225 D2 2.73880 0.00002 0.00000 0.00031 0.00031 2.73912 D3 2.97201 -0.00002 0.00000 -0.00036 -0.00036 2.97165 D4 -0.58515 0.00002 0.00000 0.00047 0.00047 -0.58467 D5 -0.00052 0.00001 0.00000 -0.00001 -0.00001 -0.00053 D6 2.96270 -0.00001 0.00000 -0.00034 -0.00034 2.96236 D7 -2.96296 0.00001 0.00000 -0.00017 -0.00017 -2.96312 D8 0.00026 -0.00001 0.00000 -0.00050 -0.00050 -0.00024 D9 2.14307 -0.00005 0.00000 -0.00074 -0.00074 2.14232 D10 -1.38525 0.00000 0.00000 0.00007 0.00007 -1.38517 D11 -0.87086 -0.00001 0.00000 0.00027 0.00027 -0.87059 D12 0.58408 -0.00001 0.00000 -0.00003 -0.00003 0.58404 D13 -2.97180 0.00002 0.00000 0.00025 0.00025 -2.97155 D14 -2.73908 -0.00003 0.00000 -0.00038 -0.00038 -2.73946 D15 -0.01178 0.00000 0.00000 -0.00009 -0.00009 -0.01187 D16 -2.14195 0.00001 0.00000 0.00007 0.00007 -2.14188 D17 1.38518 -0.00002 0.00000 -0.00023 -0.00023 1.38495 D18 0.87157 -0.00004 0.00000 -0.00028 -0.00028 0.87128 D19 1.96852 -0.00003 0.00000 -0.00053 -0.00053 1.96799 D20 -1.57526 -0.00004 0.00000 -0.00042 -0.00042 -1.57567 D21 2.71401 0.00000 0.00000 0.00006 0.00006 2.71407 D22 -0.00071 0.00000 0.00000 0.00011 0.00011 -0.00060 D23 0.00035 0.00001 0.00000 -0.00007 -0.00007 0.00028 D24 -2.71437 0.00001 0.00000 -0.00002 -0.00002 -2.71439 D25 1.57517 0.00001 0.00000 -0.00005 -0.00005 1.57512 D26 -1.96765 0.00001 0.00000 -0.00009 -0.00009 -1.96774 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-7.886111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(5,13) 2.2759 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(9,15) 2.2752 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1403 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3451 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7089 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9506 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7464 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.3673 -DE/DX = 0.0 ! ! A7 A(3,5,13) 81.3352 -DE/DX = -0.0001 ! ! A8 A(1,6,7) 118.3465 -DE/DX = 0.0 ! ! A9 A(1,6,8) 120.7126 -DE/DX = 0.0 ! ! A10 A(7,6,8) 120.1422 -DE/DX = 0.0 ! ! A11 A(6,8,9) 121.7614 -DE/DX = 0.0 ! ! A12 A(6,8,10) 120.9564 -DE/DX = 0.0 ! ! A13 A(9,8,10) 113.3715 -DE/DX = 0.0 ! ! A14 A(8,9,15) 81.3666 -DE/DX = -0.0001 ! ! A15 A(12,11,13) 114.1947 -DE/DX = 0.0 ! ! A16 A(12,11,14) 120.6421 -DE/DX = 0.0 ! ! A17 A(13,11,14) 120.907 -DE/DX = 0.0 ! ! A18 A(5,13,11) 79.3653 -DE/DX = 0.0 ! ! A19 A(11,14,15) 120.902 -DE/DX = 0.0 ! ! A20 A(11,14,16) 120.6484 -DE/DX = 0.0 ! ! A21 A(15,14,16) 114.2139 -DE/DX = 0.0 ! ! A22 A(9,15,14) 79.3999 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 0.732 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.922 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 170.2834 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -33.5266 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0297 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 169.7503 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -169.7649 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0151 -DE/DX = 0.0 ! ! D9 D(1,3,5,13) 122.7888 -DE/DX = 0.0 ! ! D10 D(4,3,5,13) -79.3688 -DE/DX = 0.0 ! ! D11 D(3,5,13,11) -49.8968 -DE/DX = 0.0 ! ! D12 D(1,6,8,9) 33.4651 -DE/DX = 0.0 ! ! D13 D(1,6,8,10) -170.2719 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -156.9379 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) -0.6748 -DE/DX = 0.0 ! ! D16 D(6,8,9,15) -122.7246 -DE/DX = 0.0 ! ! D17 D(10,8,9,15) 79.3649 -DE/DX = 0.0 ! ! D18 D(8,9,15,14) 49.937 -DE/DX = 0.0 ! ! D19 D(12,11,13,5) 112.7878 -DE/DX = 0.0 ! ! D20 D(14,11,13,5) -90.2556 -DE/DX = 0.0 ! ! D21 D(12,11,14,15) 155.5013 -DE/DX = 0.0 ! ! D22 D(12,11,14,16) -0.0407 -DE/DX = 0.0 ! ! D23 D(13,11,14,15) 0.02 -DE/DX = 0.0 ! ! D24 D(13,11,14,16) -155.522 -DE/DX = 0.0 ! ! D25 D(11,14,15,9) 90.2507 -DE/DX = 0.0 ! ! D26 D(16,14,15,9) -112.7382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396849 -0.032598 -0.335710 2 1 0 -2.134159 0.143081 -1.118582 3 6 0 -0.987794 1.005275 0.476265 4 1 0 -1.397763 1.999457 0.357572 5 1 0 -0.565985 0.828187 1.460731 6 6 0 -0.720711 -1.271036 -0.317892 7 1 0 -0.962571 -2.003664 -1.087395 8 6 0 0.363404 -1.470158 0.512069 9 1 0 0.431194 -0.997384 1.486890 10 1 0 0.979425 -2.354827 0.420353 11 6 0 0.992048 1.257314 -0.221818 12 1 0 0.614310 1.667126 -1.150806 13 1 0 1.163396 1.995453 0.551642 14 6 0 1.654059 0.044573 -0.204712 15 1 0 2.358099 -0.193615 0.582751 16 1 0 1.804877 -0.515214 -1.119838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379786 2.145011 0.000000 4 H 2.147065 2.483433 1.081924 0.000000 5 H 2.158353 3.095384 1.085567 1.811267 0.000000 6 C 1.411102 2.153756 2.425615 3.407458 2.755753 7 H 2.153771 2.445834 3.391074 4.278119 3.830093 8 C 2.425654 3.391074 2.820423 3.894073 2.654451 9 H 2.755798 3.830168 2.654342 3.688021 2.080327 10 H 3.407499 4.278115 3.894016 4.961325 3.688124 11 C 2.717291 3.437859 2.114383 2.568592 2.332935 12 H 2.756484 3.142902 2.377424 2.536550 2.986142 13 H 3.384558 4.134586 2.369335 2.568504 2.275898 14 C 3.054694 3.898136 2.892415 3.667608 2.883808 15 H 3.868996 4.815422 3.555795 4.355086 3.219503 16 H 3.331489 3.993664 3.557870 4.331652 3.753005 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379779 2.145023 0.000000 9 H 2.158473 3.095501 1.085535 0.000000 10 H 2.147107 2.483539 1.081912 1.811273 0.000000 11 C 3.055376 3.899197 2.893594 2.884077 3.668801 12 H 3.332990 3.995657 3.559587 3.753743 4.333353 13 H 3.869870 4.816546 3.556966 3.219919 4.356147 14 C 2.717199 3.438192 2.115178 2.332937 2.569622 15 H 3.383942 4.134310 2.369255 2.275187 2.568648 16 H 2.755536 3.142500 2.377579 2.985720 2.537269 11 12 13 14 15 11 C 0.000000 12 H 1.083352 0.000000 13 H 1.082796 1.818687 0.000000 14 C 1.381771 2.146823 2.149128 0.000000 15 H 2.149098 3.083566 2.494053 1.082823 0.000000 16 H 2.146855 2.486164 3.083632 1.083311 1.818871 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 -1.257692 0.710130 -0.285010 2 1 0 -1.841991 1.229763 -1.043927 3 6 0 -0.374130 1.411346 0.509612 4 1 0 -0.256746 2.481387 0.401022 5 1 0 -0.060560 1.040116 1.480343 6 6 0 -1.263042 -0.700962 -0.285121 7 1 0 -1.851650 -1.216052 -1.043804 8 6 0 -0.385074 -1.409056 0.509589 9 1 0 -0.068023 -1.040198 1.480057 10 1 0 -0.275623 -2.479902 0.400768 11 6 0 1.459311 0.685809 -0.253740 12 1 0 1.298318 1.238888 -1.171257 13 1 0 1.988979 1.239695 0.511185 14 6 0 1.453976 -0.695952 -0.254189 15 1 0 1.979123 -1.254339 0.510618 16 1 0 1.288084 -1.247255 -1.171852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994608 3.8655301 2.4553645 ********************************************************************** 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) Virtual (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 -- -1.05764 -0.95268 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23495 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154068 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862487 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268322 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865358 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850816 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153750 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862508 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268603 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850780 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856153 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 C 0.000000 4.280258 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.154068 2 H 0.137513 3 C -0.268322 4 H 0.134642 5 H 0.149184 6 C -0.153750 7 H 0.137492 8 C -0.268603 9 H 0.149220 10 H 0.134671 11 C -0.280327 12 H 0.143847 13 H 0.137448 14 C -0.280258 15 H 0.137454 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016555 3 C 0.015504 6 C -0.016257 8 C 0.015288 11 C 0.000968 14 C 0.001052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5311 Y= -0.0017 Z= 0.1481 Tot= 0.5513 N-N= 1.440443962358D+02 E-N=-2.461390447063D+02 KE=-2.102697846521D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C6H10|JB2813|11-Jun-2017|0 ||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity in tegral=grid=ultrafine||Title Card Required||0,1|C,-1.3968486178,-0.032 598048,-0.33571014|H,-2.1341590248,0.1430806949,-1.118582454|C,-0.9877 937808,1.0052748325,0.4762651196|H,-1.3977631467,1.9994565923,0.357571 6785|H,-0.5659850453,0.8281869912,1.4607314515|C,-0.7207108531,-1.2710 356404,-0.31789152|H,-0.9625709856,-2.0036642331,-1.0873953966|C,0.363 4038363,-1.4701578405,0.5120692964|H,0.4311942067,-0.9973841812,1.4868 90041|H,0.9794247913,-2.3548266515,0.4203526216|C,0.9920478823,1.25731 39451,-0.2218175075|H,0.6143100716,1.6671259409,-1.1508061491|H,1.1633 955915,1.995452761,0.5516417312|C,1.6540593352,0.0445734032,-0.2047121 8|H,2.3580991825,-0.1936149817,0.582751389|H,1.8048765567,-0.515213584 6,-1.1198379818||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD= 5.615e-009|RMSF=1.841e-005|Dipole=0.1812999,0.100044,0.0645924|PG=C01 [X(C6H10)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 22:13:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3968486178,-0.032598048,-0.33571014 H,0,-2.1341590248,0.1430806949,-1.118582454 C,0,-0.9877937808,1.0052748325,0.4762651196 H,0,-1.3977631467,1.9994565923,0.3575716785 H,0,-0.5659850453,0.8281869912,1.4607314515 C,0,-0.7207108531,-1.2710356404,-0.31789152 H,0,-0.9625709856,-2.0036642331,-1.0873953966 C,0,0.3634038363,-1.4701578405,0.5120692964 H,0,0.4311942067,-0.9973841812,1.486890041 H,0,0.9794247913,-2.3548266515,0.4203526216 C,0,0.9920478823,1.2573139451,-0.2218175075 H,0,0.6143100716,1.6671259409,-1.1508061491 H,0,1.1633955915,1.995452761,0.5516417312 C,0,1.6540593352,0.0445734032,-0.20471218 H,0,2.3580991825,-0.1936149817,0.582751389 H,0,1.8048765567,-0.5152135846,-1.1198379818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(5,13) 2.2759 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(9,15) 2.2752 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1403 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3451 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7089 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9506 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.7464 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.3673 calculate D2E/DX2 analytically ! ! A7 A(3,5,13) 81.3352 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 118.3465 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 120.7126 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 120.1422 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 121.7614 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 120.9564 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 113.3715 calculate D2E/DX2 analytically ! ! A14 A(8,9,15) 81.3666 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 114.1947 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 120.6421 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 120.907 calculate D2E/DX2 analytically ! ! A18 A(5,13,11) 79.3653 calculate D2E/DX2 analytically ! ! A19 A(11,14,15) 120.902 calculate D2E/DX2 analytically ! ! A20 A(11,14,16) 120.6484 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 114.2139 calculate D2E/DX2 analytically ! ! A22 A(9,15,14) 79.3999 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.732 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.922 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 170.2834 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -33.5266 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.0297 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 169.7503 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -169.7649 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0151 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,13) 122.7888 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,13) -79.3688 calculate D2E/DX2 analytically ! ! D11 D(3,5,13,11) -49.8968 calculate D2E/DX2 analytically ! ! D12 D(1,6,8,9) 33.4651 calculate D2E/DX2 analytically ! ! D13 D(1,6,8,10) -170.2719 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) -156.9379 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,10) -0.6748 calculate D2E/DX2 analytically ! ! D16 D(6,8,9,15) -122.7246 calculate D2E/DX2 analytically ! ! D17 D(10,8,9,15) 79.3649 calculate D2E/DX2 analytically ! ! D18 D(8,9,15,14) 49.937 calculate D2E/DX2 analytically ! ! D19 D(12,11,13,5) 112.7878 calculate D2E/DX2 analytically ! ! D20 D(14,11,13,5) -90.2556 calculate D2E/DX2 analytically ! ! D21 D(12,11,14,15) 155.5013 calculate D2E/DX2 analytically ! ! D22 D(12,11,14,16) -0.0407 calculate D2E/DX2 analytically ! ! D23 D(13,11,14,15) 0.02 calculate D2E/DX2 analytically ! ! D24 D(13,11,14,16) -155.522 calculate D2E/DX2 analytically ! ! D25 D(11,14,15,9) 90.2507 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,9) -112.7382 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 -1.396849 -0.032598 -0.335710 2 1 0 -2.134159 0.143081 -1.118582 3 6 0 -0.987794 1.005275 0.476265 4 1 0 -1.397763 1.999457 0.357572 5 1 0 -0.565985 0.828187 1.460731 6 6 0 -0.720711 -1.271036 -0.317892 7 1 0 -0.962571 -2.003664 -1.087395 8 6 0 0.363404 -1.470158 0.512069 9 1 0 0.431194 -0.997384 1.486890 10 1 0 0.979425 -2.354827 0.420353 11 6 0 0.992048 1.257314 -0.221818 12 1 0 0.614310 1.667126 -1.150806 13 1 0 1.163396 1.995453 0.551642 14 6 0 1.654059 0.044573 -0.204712 15 1 0 2.358099 -0.193615 0.582751 16 1 0 1.804877 -0.515214 -1.119838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379786 2.145011 0.000000 4 H 2.147065 2.483433 1.081924 0.000000 5 H 2.158353 3.095384 1.085567 1.811267 0.000000 6 C 1.411102 2.153756 2.425615 3.407458 2.755753 7 H 2.153771 2.445834 3.391074 4.278119 3.830093 8 C 2.425654 3.391074 2.820423 3.894073 2.654451 9 H 2.755798 3.830168 2.654342 3.688021 2.080327 10 H 3.407499 4.278115 3.894016 4.961325 3.688124 11 C 2.717291 3.437859 2.114383 2.568592 2.332935 12 H 2.756484 3.142902 2.377424 2.536550 2.986142 13 H 3.384558 4.134586 2.369335 2.568504 2.275898 14 C 3.054694 3.898136 2.892415 3.667608 2.883808 15 H 3.868996 4.815422 3.555795 4.355086 3.219503 16 H 3.331489 3.993664 3.557870 4.331652 3.753005 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379779 2.145023 0.000000 9 H 2.158473 3.095501 1.085535 0.000000 10 H 2.147107 2.483539 1.081912 1.811273 0.000000 11 C 3.055376 3.899197 2.893594 2.884077 3.668801 12 H 3.332990 3.995657 3.559587 3.753743 4.333353 13 H 3.869870 4.816546 3.556966 3.219919 4.356147 14 C 2.717199 3.438192 2.115178 2.332937 2.569622 15 H 3.383942 4.134310 2.369255 2.275187 2.568648 16 H 2.755536 3.142500 2.377579 2.985720 2.537269 11 12 13 14 15 11 C 0.000000 12 H 1.083352 0.000000 13 H 1.082796 1.818687 0.000000 14 C 1.381771 2.146823 2.149128 0.000000 15 H 2.149098 3.083566 2.494053 1.082823 0.000000 16 H 2.146855 2.486164 3.083632 1.083311 1.818871 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 -1.257692 0.710130 -0.285010 2 1 0 -1.841991 1.229763 -1.043927 3 6 0 -0.374130 1.411346 0.509612 4 1 0 -0.256746 2.481387 0.401022 5 1 0 -0.060560 1.040116 1.480343 6 6 0 -1.263042 -0.700962 -0.285121 7 1 0 -1.851650 -1.216052 -1.043804 8 6 0 -0.385074 -1.409056 0.509589 9 1 0 -0.068023 -1.040198 1.480057 10 1 0 -0.275623 -2.479902 0.400768 11 6 0 1.459311 0.685809 -0.253740 12 1 0 1.298318 1.238888 -1.171257 13 1 0 1.988979 1.239695 0.511185 14 6 0 1.453976 -0.695952 -0.254189 15 1 0 1.979123 -1.254339 0.510618 16 1 0 1.288084 -1.247255 -1.171852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994608 3.8655301 2.4553645 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0443962358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860276605 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.50D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.82D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.05D-08 Max=8.54D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.58D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 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) Virtual (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 -- -1.05764 -0.95268 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23495 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154068 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862487 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268322 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865358 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850816 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153750 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862508 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268603 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850780 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856153 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 C 0.000000 4.280258 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.154068 2 H 0.137513 3 C -0.268322 4 H 0.134642 5 H 0.149184 6 C -0.153750 7 H 0.137492 8 C -0.268603 9 H 0.149220 10 H 0.134671 11 C -0.280327 12 H 0.143847 13 H 0.137448 14 C -0.280258 15 H 0.137454 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016555 3 C 0.015504 6 C -0.016257 8 C 0.015288 11 C 0.000968 14 C 0.001052 APT charges: 1 1 C -0.194782 2 H 0.154325 3 C -0.219381 4 H 0.154913 5 H 0.122154 6 C -0.193930 7 H 0.154249 8 C -0.220071 9 H 0.122249 10 H 0.154915 11 C -0.303901 12 H 0.135737 13 H 0.150719 14 C -0.303620 15 H 0.150670 16 H 0.135677 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040457 3 C 0.057686 6 C -0.039681 8 C 0.057093 11 C -0.017444 14 C -0.017273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5311 Y= -0.0017 Z= 0.1481 Tot= 0.5513 N-N= 1.440443962358D+02 E-N=-2.461390447071D+02 KE=-2.102697846509D+01 Exact polarizability: 62.777 0.024 67.156 6.712 -0.031 33.554 Approx polarizability: 52.494 0.031 60.151 7.640 -0.032 24.967 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 --- -948.9759 -0.6375 -0.1554 -0.0066 3.2154 3.7918 Low frequencies --- 5.0761 145.1452 200.4008 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5127437 4.9035524 3.6312776 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 -- -948.9759 145.1451 200.4008 Red. masses -- 6.8295 2.0460 4.7240 Frc consts -- 3.6237 0.0254 0.1118 IR Inten -- 15.7358 0.5791 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 2 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 3 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.11 4 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.25 -0.14 -0.10 5 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 6 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.14 0.10 9 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 -0.01 0.21 0.09 12 1 0.19 -0.05 -0.08 0.20 0.21 0.30 0.17 0.30 0.09 13 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 0.09 0.09 0.12 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 -0.20 0.21 -0.29 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.2698 355.0707 406.8705 Red. masses -- 2.6567 2.7479 2.0301 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4102 0.6363 1.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.03 -0.07 0.16 -0.01 0.22 -0.01 0.05 -0.01 -0.06 4 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 5 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 13 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 16 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.3735 592.4349 661.9795 Red. masses -- 3.6296 2.3566 1.0869 Frc consts -- 0.4671 0.4873 0.2806 IR Inten -- 3.5496 3.2321 5.9925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 2 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 3 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 4 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 5 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 6 6 0.08 0.04 -0.07 -0.13 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 13 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.07 0.29 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9301 796.7399 863.1784 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7693 0.0023 9.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 2 1 -0.28 0.03 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 3 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 4 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 5 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 7 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 12 1 0.01 0.02 0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 13 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.21 0.42 -0.16 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 0.03 15 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 16 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 897.8508 924.2046 926.9894 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6030 0.5705 0.5398 IR Inten -- 8.9150 26.7756 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 1 0.20 -0.06 -0.19 -0.33 0.03 0.27 0.00 0.02 0.03 3 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 4 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 5 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.02 -0.02 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.04 -0.45 0.03 0.25 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6788 973.5294 1035.5831 Red. masses -- 1.3244 1.4213 1.1316 Frc consts -- 0.7112 0.7936 0.7150 IR Inten -- 5.4619 2.0770 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 2 1 0.10 -0.11 -0.17 0.48 -0.04 -0.42 0.03 0.07 0.00 3 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 4 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 5 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.20 -0.07 0.27 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 16 1 0.20 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8582 1092.2344 1092.6492 Red. masses -- 1.4830 1.2180 1.3260 Frc consts -- 0.9594 0.8561 0.9327 IR Inten -- 10.1463 106.7249 6.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.01 0.01 2 1 0.04 -0.21 -0.06 0.00 0.07 0.01 0.00 0.06 0.03 3 6 0.01 0.10 -0.04 -0.04 0.01 0.04 0.07 -0.04 -0.05 4 1 0.39 0.05 0.28 0.18 -0.03 -0.13 -0.37 0.04 0.13 5 1 -0.15 -0.31 -0.10 0.26 -0.02 -0.08 -0.39 0.15 0.17 6 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 8 6 -0.01 0.10 0.04 -0.07 -0.02 0.05 -0.05 -0.03 0.03 9 1 0.15 -0.31 0.10 0.39 0.08 -0.14 0.25 0.12 -0.12 10 1 -0.39 0.05 -0.28 0.31 0.04 -0.17 0.26 0.02 -0.06 11 6 0.03 0.00 -0.01 -0.03 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.20 0.04 0.05 0.29 -0.08 -0.09 -0.42 0.03 0.09 13 1 -0.13 0.02 0.08 0.25 -0.06 -0.13 -0.32 0.11 0.16 14 6 -0.03 0.00 0.01 -0.06 -0.01 0.02 -0.07 -0.01 0.02 15 1 0.13 0.01 -0.08 0.35 0.09 -0.18 0.19 0.07 -0.10 16 1 0.20 0.04 -0.05 0.43 0.08 -0.12 0.26 -0.01 -0.04 22 23 24 A A A Frequencies -- 1132.4263 1176.4378 1247.8412 Red. masses -- 1.4927 1.2990 1.1550 Frc consts -- 1.1278 1.0592 1.0597 IR Inten -- 0.3225 3.2320 0.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 -0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 4 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 5 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 13 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 16 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0778 1306.1342 1324.1702 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1896 0.3250 23.8931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 5 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 13 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 16 1 -0.02 0.01 0.00 0.10 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2341 1388.6940 1443.9462 Red. masses -- 1.1035 2.1699 3.8996 Frc consts -- 1.1470 2.4655 4.7904 IR Inten -- 9.6620 15.5409 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 3 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 4 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 5 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.22 -0.04 7 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.14 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.25 -0.03 12 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 13 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 16 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.8530 1609.6798 2704.6526 Red. masses -- 8.9510 7.0483 1.0872 Frc consts -- 13.5998 10.7600 4.6857 IR Inten -- 1.6012 0.1672 0.7369 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 3 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 4 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 5 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 9 1 -0.12 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.13 10 1 -0.05 0.10 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 13 1 0.11 -0.01 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 14 6 -0.01 -0.39 0.00 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 0.11 0.00 0.18 -0.05 -0.03 0.02 -0.24 0.28 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7283 2711.7690 2735.7744 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8807 IR Inten -- 26.4308 10.0132 86.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 3 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 5 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.01 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.28 -0.34 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 -0.03 0.04 -0.04 -0.06 0.07 -0.08 -0.24 0.29 -0.35 16 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0739 2758.4199 2762.5906 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9164 90.8111 28.0606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 2 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 3 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 4 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 5 1 0.04 -0.03 0.11 -0.02 0.03 -0.07 0.10 -0.13 0.32 6 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 -0.03 0.28 0.03 -0.05 0.50 0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 1 0.01 -0.02 0.04 -0.06 0.21 -0.36 0.04 -0.13 0.22 13 1 -0.01 -0.01 -0.02 0.19 0.19 0.28 -0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 16 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7420 2771.6627 2774.1159 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.0925 24.7348 140.9817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 3 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 4 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 5 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 9 1 0.07 0.07 0.20 0.10 0.12 0.29 0.06 0.07 0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 13 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 16 1 0.03 0.10 0.17 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 410.21872 466.88065 735.01966 X 0.99964 0.00162 0.02683 Y -0.00162 1.00000 -0.00011 Z -0.02683 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18552 0.11784 Rotational constants (GHZ): 4.39946 3.86553 2.45536 1 imaginary frequencies ignored. Zero-point vibrational energy 339290.8 (Joules/Mol) 81.09245 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.83 288.33 391.73 510.87 585.40 (Kelvin) 672.45 852.38 952.44 1025.75 1146.33 1241.92 1291.81 1329.72 1333.73 1373.57 1400.69 1489.97 1507.63 1571.48 1572.08 1629.31 1692.63 1795.36 1867.64 1879.23 1905.18 1911.03 1998.02 2077.51 2310.46 2315.97 3891.39 3897.25 3901.63 3936.16 3959.62 3968.75 3974.75 3976.40 3987.80 3991.33 Zero-point correction= 0.129229 (Hartree/Particle) Thermal correction to Energy= 0.135647 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099764 Sum of electronic and zero-point Energies= 0.242089 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.343 18.816 11.935 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129333D-45 -45.888292 -105.661697 Total V=0 0.357122D+14 13.552816 31.206513 Vib (Bot) 0.329461D-58 -58.482196 -134.660232 Vib (Bot) 1 0.139894D+01 0.145798 0.335712 Vib (Bot) 2 0.994830D+00 -0.002251 -0.005183 Vib (Bot) 3 0.708992D+00 -0.149358 -0.343911 Vib (Bot) 4 0.517895D+00 -0.285758 -0.657982 Vib (Bot) 5 0.435853D+00 -0.360660 -0.830451 Vib (Bot) 6 0.361696D+00 -0.441657 -1.016952 Vib (Bot) 7 0.254003D+00 -0.595161 -1.370408 Vib (V=0) 0.909730D+01 0.958913 2.207978 Vib (V=0) 1 0.198560D+01 0.297893 0.685924 Vib (V=0) 2 0.161341D+01 0.207745 0.478351 Vib (V=0) 3 0.136757D+01 0.135948 0.313032 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065692 0.151261 Vib (V=0) 6 0.111711D+01 0.048096 0.110744 Vib (V=0) 7 0.106082D+01 0.025641 0.059041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134309D+06 5.128107 11.807902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034867 -0.000012371 -0.000049046 2 1 0.000002221 -0.000004464 0.000000200 3 6 -0.000032481 0.000012171 0.000037221 4 1 0.000019258 0.000011270 -0.000005723 5 1 0.000030217 0.000017655 -0.000002760 6 6 -0.000011035 -0.000003526 0.000031131 7 1 0.000012290 0.000011528 -0.000012425 8 6 -0.000027018 0.000011940 -0.000022089 9 1 0.000012135 0.000004131 0.000005603 10 1 0.000013730 0.000013545 -0.000004284 11 6 -0.000036280 -0.000026429 -0.000011634 12 1 -0.000018678 -0.000007175 0.000007640 13 1 -0.000003544 -0.000010412 0.000010908 14 6 0.000004174 -0.000015534 0.000032360 15 1 -0.000005591 0.000003614 -0.000019072 16 1 0.000005734 -0.000005943 0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049046 RMS 0.000018413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113685 RMS 0.000027631 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 --- -0.42118 0.00583 0.01056 0.01205 0.01269 Eigenvalues --- 0.01707 0.01938 0.02677 0.02819 0.02873 Eigenvalues --- 0.03234 0.03722 0.03938 0.07133 0.07402 Eigenvalues --- 0.07907 0.08713 0.08827 0.09431 0.09795 Eigenvalues --- 0.10524 0.10628 0.11171 0.11193 0.13651 Eigenvalues --- 0.13692 0.14782 0.16293 0.24521 0.26099 Eigenvalues --- 0.26565 0.26828 0.27037 0.27701 0.28059 Eigenvalues --- 0.28468 0.29035 0.29476 0.51292 0.59556 Eigenvalues --- 0.59856 0.72389 Eigenvectors required to have negative eigenvalues: A7 A14 A22 A18 R14 1 0.38239 0.38206 0.32660 0.32639 -0.26579 R3 R6 R11 R2 R8 1 0.23270 0.20348 0.20323 -0.19646 -0.19638 Angle between quadratic step and forces= 70.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044545 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60742 0.00002 0.00000 -0.00004 -0.00004 2.60738 R3 2.66660 -0.00002 0.00000 0.00001 0.00001 2.66661 R4 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R5 2.05143 0.00001 0.00000 -0.00002 -0.00002 2.05141 R6 4.30082 -0.00005 0.00000 -0.00095 -0.00095 4.29987 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60740 -0.00002 0.00000 -0.00002 -0.00002 2.60738 R9 2.05136 0.00001 0.00000 0.00004 0.00004 2.05141 R10 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R11 4.29948 -0.00003 0.00000 0.00039 0.00039 4.29987 R12 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 R13 2.04619 0.00003 0.00000 0.00000 0.00000 2.04619 R14 2.61117 0.00001 0.00000 -0.00003 -0.00003 2.61114 R15 2.04624 -0.00002 0.00000 -0.00005 -0.00005 2.04619 R16 2.04716 0.00000 0.00000 0.00004 0.00004 2.04720 A1 2.09684 0.00001 0.00000 0.00001 0.00001 2.09686 A2 2.06551 0.00000 0.00000 -0.00006 -0.00006 2.06545 A3 2.10677 -0.00002 0.00000 0.00007 0.00007 2.10684 A4 2.11099 0.00001 0.00000 0.00014 0.00014 2.11113 A5 2.12488 0.00002 0.00000 0.00033 0.00033 2.12521 A6 1.97863 -0.00001 0.00000 -0.00002 -0.00002 1.97862 A7 1.41957 -0.00011 0.00000 0.00038 0.00038 1.41994 A8 2.06554 0.00000 0.00000 -0.00008 -0.00008 2.06545 A9 2.10683 -0.00001 0.00000 0.00001 0.00001 2.10684 A10 2.09688 0.00001 0.00000 -0.00002 -0.00002 2.09686 A11 2.12514 0.00002 0.00000 0.00007 0.00007 2.12521 A12 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A13 1.97871 -0.00001 0.00000 -0.00009 -0.00009 1.97862 A14 1.42011 -0.00009 0.00000 -0.00017 -0.00017 1.41994 A15 1.99307 0.00001 0.00000 0.00017 0.00017 1.99325 A16 2.10560 0.00001 0.00000 0.00014 0.00014 2.10574 A17 2.11023 -0.00003 0.00000 -0.00010 -0.00010 2.11013 A18 1.38519 -0.00005 0.00000 0.00032 0.00032 1.38550 A19 2.11014 0.00001 0.00000 -0.00001 -0.00001 2.11013 A20 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A21 1.99341 -0.00001 0.00000 -0.00016 -0.00016 1.99325 A22 1.38579 -0.00008 0.00000 -0.00028 -0.00028 1.38550 D1 0.01278 -0.00002 0.00000 -0.00058 -0.00058 0.01219 D2 2.73880 0.00002 0.00000 0.00073 0.00073 2.73953 D3 2.97201 -0.00002 0.00000 -0.00041 -0.00041 2.97159 D4 -0.58515 0.00002 0.00000 0.00090 0.00090 -0.58425 D5 -0.00052 0.00001 0.00000 0.00052 0.00052 0.00000 D6 2.96270 -0.00001 0.00000 -0.00009 -0.00009 2.96261 D7 -2.96296 0.00001 0.00000 0.00034 0.00034 -2.96261 D8 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D9 2.14307 -0.00005 0.00000 -0.00093 -0.00093 2.14214 D10 -1.38525 0.00000 0.00000 0.00032 0.00032 -1.38493 D11 -0.87086 -0.00001 0.00000 -0.00027 -0.00027 -0.87113 D12 0.58408 -0.00001 0.00000 0.00017 0.00017 0.58425 D13 -2.97180 0.00002 0.00000 0.00021 0.00021 -2.97159 D14 -2.73908 -0.00003 0.00000 -0.00045 -0.00045 -2.73953 D15 -0.01178 0.00000 0.00000 -0.00041 -0.00041 -0.01219 D16 -2.14195 0.00001 0.00000 -0.00019 -0.00019 -2.14214 D17 1.38518 -0.00002 0.00000 -0.00025 -0.00025 1.38493 D18 0.87157 -0.00004 0.00000 -0.00044 -0.00044 0.87113 D19 1.96852 -0.00003 0.00000 -0.00060 -0.00060 1.96792 D20 -1.57526 -0.00004 0.00000 -0.00001 -0.00001 -1.57527 D21 2.71401 0.00000 0.00000 0.00028 0.00028 2.71429 D22 -0.00071 0.00000 0.00000 0.00071 0.00071 0.00000 D23 0.00035 0.00001 0.00000 -0.00035 -0.00035 0.00000 D24 -2.71437 0.00001 0.00000 0.00008 0.00008 -2.71429 D25 1.57517 0.00001 0.00000 0.00010 0.00010 1.57527 D26 -1.96765 0.00001 0.00000 -0.00027 -0.00027 -1.96792 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-9.692273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(5,13) 2.2759 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(9,15) 2.2752 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1403 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3451 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7089 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9506 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7464 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.3673 -DE/DX = 0.0 ! ! A7 A(3,5,13) 81.3352 -DE/DX = -0.0001 ! ! A8 A(1,6,7) 118.3465 -DE/DX = 0.0 ! ! A9 A(1,6,8) 120.7126 -DE/DX = 0.0 ! ! A10 A(7,6,8) 120.1422 -DE/DX = 0.0 ! ! A11 A(6,8,9) 121.7614 -DE/DX = 0.0 ! ! A12 A(6,8,10) 120.9564 -DE/DX = 0.0 ! ! A13 A(9,8,10) 113.3715 -DE/DX = 0.0 ! ! A14 A(8,9,15) 81.3666 -DE/DX = -0.0001 ! ! A15 A(12,11,13) 114.1947 -DE/DX = 0.0 ! ! A16 A(12,11,14) 120.6421 -DE/DX = 0.0 ! ! A17 A(13,11,14) 120.907 -DE/DX = 0.0 ! ! A18 A(5,13,11) 79.3653 -DE/DX = 0.0 ! ! A19 A(11,14,15) 120.902 -DE/DX = 0.0 ! ! A20 A(11,14,16) 120.6484 -DE/DX = 0.0 ! ! A21 A(15,14,16) 114.2139 -DE/DX = 0.0 ! ! A22 A(9,15,14) 79.3999 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 0.732 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.922 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 170.2834 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -33.5266 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0297 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 169.7503 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -169.7649 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0151 -DE/DX = 0.0 ! ! D9 D(1,3,5,13) 122.7888 -DE/DX = 0.0 ! ! D10 D(4,3,5,13) -79.3688 -DE/DX = 0.0 ! ! D11 D(3,5,13,11) -49.8968 -DE/DX = 0.0 ! ! D12 D(1,6,8,9) 33.4651 -DE/DX = 0.0 ! ! D13 D(1,6,8,10) -170.2719 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -156.9379 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) -0.6748 -DE/DX = 0.0 ! ! D16 D(6,8,9,15) -122.7246 -DE/DX = 0.0 ! ! D17 D(10,8,9,15) 79.3649 -DE/DX = 0.0 ! ! D18 D(8,9,15,14) 49.937 -DE/DX = 0.0 ! ! D19 D(12,11,13,5) 112.7878 -DE/DX = 0.0 ! ! D20 D(14,11,13,5) -90.2556 -DE/DX = 0.0 ! ! D21 D(12,11,14,15) 155.5013 -DE/DX = 0.0 ! ! D22 D(12,11,14,16) -0.0407 -DE/DX = 0.0 ! ! D23 D(13,11,14,15) 0.02 -DE/DX = 0.0 ! ! D24 D(13,11,14,16) -155.522 -DE/DX = 0.0 ! ! D25 D(11,14,15,9) 90.2507 -DE/DX = 0.0 ! ! D26 D(16,14,15,9) -112.7382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C6H10|JB2813|11-Jun-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.3968486178,-0.032598048,-0.33571014|H,-2.134 1590248,0.1430806949,-1.118582454|C,-0.9877937808,1.0052748325,0.47626 51196|H,-1.3977631467,1.9994565923,0.3575716785|H,-0.5659850453,0.8281 869912,1.4607314515|C,-0.7207108531,-1.2710356404,-0.31789152|H,-0.962 5709856,-2.0036642331,-1.0873953966|C,0.3634038363,-1.4701578405,0.512 0692964|H,0.4311942067,-0.9973841812,1.486890041|H,0.9794247913,-2.354 8266515,0.4203526216|C,0.9920478823,1.2573139451,-0.2218175075|H,0.614 3100716,1.6671259409,-1.1508061491|H,1.1633955915,1.995452761,0.551641 7312|C,1.6540593352,0.0445734032,-0.20471218|H,2.3580991825,-0.1936149 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3,0.00075400,0.01859091,-0.03025894,-0.02483001,-0.00144307,-0.0009305 7,0.00055683,0.00345981,-0.00137361,-0.00112910,0.01525793,-0.07196363 ,-0.08305934,0.00021074,0.00447597,-0.00006650,-0.02493860,0.10640955, -0.00010043,-0.00382914,-0.00158936,0.00004458,-0.00005882,0.00028961, 0.00322574,0.00170202,0.00034162,0.00004674,-0.00001542,-0.00004480,-0 .00037204,-0.00011247,0.00016541,-0.00229725,0.00292347,-0.00175640,-0 .00013581,0.00000844,0.00025722,0.01092847,0.00673811,-0.00576663,-0.0 0020307,-0.00031889,-0.00013176,0.00000832,0.00062185,-0.00010372,0.00 045863,-0.00839442,-0.00084648,0.00105832,0.00064585,0.00065346,-0.001 08625,-0.00042711,0.00040564,0.01882011,-0.09118835,-0.17092198,-0.003 60339,-0.00917744,-0.02020539,-0.02679357,0.10088143,0.19925321||-0.00 003487,0.00001237,0.00004905,-0.00000222,0.00000446,-0.00000020,0.0000 3248,-0.00001217,-0.00003722,-0.00001926,-0.00001127,0.00000572,-0.000 03022,-0.00001765,0.00000276,0.00001103,0.00000353,-0.00003113,-0.0000 1229,-0.00001153,0.00001243,0.00002702,-0.00001194,0.00002209,-0.00001 213,-0.00000413,-0.00000560,-0.00001373,-0.00001355,0.00000428,0.00003 628,0.00002643,0.00001163,0.00001868,0.00000718,-0.00000764,0.00000354 ,0.00001041,-0.00001091,-0.00000417,0.00001553,-0.00003236,0.00000559, -0.00000361,0.00001907,-0.00000573,0.00000594,-0.00000197|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 22:13:38 2017.