Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5956. 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 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexa ne\2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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 -1.40114 -0.88528 -0.25458 H -1.74425 -1.52619 0.54639 H -1.08245 -1.41774 -1.1413 C -1.5967 0.45297 -0.24798 H -1.46338 1.05721 -1.13739 H -2.12885 0.95426 0.5509 C 0.67302 -1.36027 0.51179 H 0.19771 -1.04127 1.43241 H 0.73742 -2.43543 0.41539 C 1.35672 -0.5222 -0.3007 H 1.99921 -0.90801 -1.09296 C 1.1194 0.90257 -0.29483 H 1.59754 1.48225 -1.08473 C 0.19789 1.46549 0.5229 H -0.12786 1.00713 1.45105 H -0.08027 2.5081 0.44065 Add virtual bond connecting atoms C7 and C1 Dist= 4.27D+00. Add virtual bond connecting atoms H8 and C1 Dist= 4.40D+00. Add virtual bond connecting atoms H8 and H2 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and C4 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3525 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2616 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.3295 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.1889 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0835 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0829 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.3133 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0841 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3528 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4444 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3545 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1151 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.4665 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 85.1556 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.2337 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 84.5055 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 110.9948 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 109.8018 calculate D2E/DX2 analytically ! ! A8 A(4,1,8) 99.3211 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 122.0072 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 122.1877 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.8253 calculate D2E/DX2 analytically ! ! A12 A(1,4,15) 98.5576 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.0721 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 86.0203 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 113.0281 calculate D2E/DX2 analytically ! ! A16 A(6,4,14) 85.9461 calculate D2E/DX2 analytically ! ! A17 A(6,4,15) 70.0805 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 103.487 calculate D2E/DX2 analytically ! ! A19 A(1,7,10) 97.4628 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.2272 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 123.3223 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 122.1622 calculate D2E/DX2 analytically ! ! A23 A(2,8,7) 88.8564 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.9921 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 121.7099 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 116.6611 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 116.7099 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 121.612 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.9842 calculate D2E/DX2 analytically ! ! A30 A(4,14,12) 98.7511 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 101.9524 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 123.0258 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 121.9619 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2516 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -165.5432 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.4346 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 96.505 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) 70.3622 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 1.2822 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 165.3908 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -96.6696 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) -122.8124 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,5) 97.4088 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,6) -98.4825 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,14) -0.543 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,15) -26.6858 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,5) 123.4721 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,6) -72.4193 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,14) 25.5203 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,15) -0.6225 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,9) 59.9977 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,10) -174.3047 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,9) -54.842 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,10) 70.8556 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,9) -177.1775 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,10) -51.4799 calculate D2E/DX2 analytically ! ! D23 D(7,2,8,1) 53.1473 calculate D2E/DX2 analytically ! ! D24 D(1,4,14,12) 52.6468 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,16) 178.1005 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,12) -70.0163 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,16) 55.4374 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,12) 175.4752 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,16) -59.0711 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,2) -77.7056 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,2) 115.0321 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,11) -110.7801 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,12) 59.7656 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) 166.4859 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) -22.9684 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) 0.3339 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) 170.8796 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) -170.7129 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) -0.1724 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.2216 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) 170.762 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,4) -61.5391 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) 24.5416 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) -171.6005 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,4) 108.6004 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -165.3189 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -1.461 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401137 -0.885277 -0.254575 2 1 0 -1.744248 -1.526194 0.546393 3 1 0 -1.082450 -1.417743 -1.141299 4 6 0 -1.596696 0.452971 -0.247981 5 1 0 -1.463375 1.057213 -1.137387 6 1 0 -2.128845 0.954263 0.550900 7 6 0 0.673015 -1.360273 0.511786 8 1 0 0.197705 -1.041265 1.432414 9 1 0 0.737416 -2.435432 0.415392 10 6 0 1.356722 -0.522203 -0.300704 11 1 0 1.999211 -0.908010 -1.092957 12 6 0 1.119397 0.902573 -0.294834 13 1 0 1.597541 1.482253 -1.084727 14 6 0 0.197893 1.465490 0.522903 15 1 0 -0.127857 1.007126 1.451053 16 1 0 -0.080269 2.508104 0.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081688 0.000000 3 H 1.082294 1.816051 0.000000 4 C 1.352477 2.137731 2.135893 0.000000 5 H 2.134596 3.096449 2.504102 1.083479 0.000000 6 H 2.135944 2.510100 3.095948 1.082907 1.817625 7 C 2.261645 2.423198 2.411981 3.002780 3.623282 8 H 2.329498 2.188920 2.899057 2.876863 3.710347 9 H 2.724930 2.646230 2.602093 3.772402 4.410575 10 C 2.782038 3.367727 2.730962 3.110695 3.338793 11 H 3.502252 4.133171 3.123908 3.936598 3.981655 12 C 3.090489 3.847991 3.308852 2.753452 2.721125 13 H 3.909785 4.783185 3.949117 3.458716 3.090734 14 C 2.947452 3.566881 3.566774 2.200001 2.383918 15 H 2.848087 3.138286 3.675803 2.313286 2.913098 16 H 3.707165 4.365268 4.349622 2.645248 2.551133 6 7 8 9 10 6 H 0.000000 7 C 3.634422 0.000000 8 H 3.189363 1.084086 0.000000 9 H 4.441154 1.081391 1.808127 0.000000 10 C 3.879995 1.352759 2.148591 2.134661 0.000000 11 H 4.817798 2.130384 3.104944 2.490032 1.090552 12 C 3.356935 2.443433 2.758878 3.434037 1.444418 13 H 4.103657 3.388740 3.829319 4.282339 2.165763 14 C 2.382404 2.865450 2.666652 3.939522 2.443796 15 H 2.194772 2.669868 2.074185 3.697634 2.758890 16 H 2.573566 3.941680 3.695792 5.010768 3.434722 11 12 13 14 15 11 H 0.000000 12 C 2.165475 0.000000 13 H 2.423791 1.090221 0.000000 14 C 3.389580 1.354525 2.131612 0.000000 15 H 3.829380 2.148184 3.103695 1.085206 0.000000 16 H 4.283227 2.134917 2.488815 1.082212 1.810002 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 -1.401136 -0.885278 -0.254575 2 1 0 -1.744247 -1.526195 0.546393 3 1 0 -1.082449 -1.417744 -1.141299 4 6 0 -1.596696 0.452970 -0.247981 5 1 0 -1.463376 1.057212 -1.137387 6 1 0 -2.128846 0.954261 0.550900 7 6 0 0.673016 -1.360273 0.511786 8 1 0 0.197706 -1.041265 1.432414 9 1 0 0.737418 -2.435431 0.415392 10 6 0 1.356723 -0.522202 -0.300704 11 1 0 1.999212 -0.908009 -1.092957 12 6 0 1.119396 0.902574 -0.294834 13 1 0 1.597540 1.482254 -1.084727 14 6 0 0.197892 1.465490 0.522903 15 1 0 -0.127858 1.007126 1.451053 16 1 0 -0.080271 2.508104 0.440653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3242195 3.7264150 2.3818454 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 143.4231290961 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) = 0.106323612060 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0051 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=1.62D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.45D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.18D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.96D-05 Max=6.42D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.18D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.33D-06 Max=1.79D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.39D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=5.85D-08 Max=5.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.14D-08 Max=9.89D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=6.89D-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 -- -1.05794 -0.95916 -0.93417 -0.80531 -0.75249 Alpha occ. eigenvalues -- -0.66143 -0.62069 -0.58857 -0.53792 -0.51597 Alpha occ. eigenvalues -- -0.50839 -0.46061 -0.45383 -0.43914 -0.42914 Alpha occ. eigenvalues -- -0.33997 -0.33306 Alpha virt. eigenvalues -- 0.01604 0.03988 0.09110 0.17525 0.19497 Alpha virt. eigenvalues -- 0.20982 0.21590 0.21709 0.21992 0.22122 Alpha virt. eigenvalues -- 0.22897 0.23582 0.23754 0.23850 0.24649 Alpha virt. eigenvalues -- 0.24672 0.24895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291283 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861577 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285154 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854580 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861501 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.290639 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860848 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863401 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143514 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862765 0.000000 0.000000 0.000000 14 C 0.000000 4.281355 0.000000 0.000000 15 H 0.000000 0.000000 0.846865 0.000000 16 H 0.000000 0.000000 0.000000 0.861571 Mulliken charges: 1 1 C -0.291283 2 H 0.138423 3 H 0.145810 4 C -0.285154 5 H 0.145420 6 H 0.138499 7 C -0.290639 8 H 0.153509 9 H 0.139152 10 C -0.134265 11 H 0.136599 12 C -0.143514 13 H 0.137235 14 C -0.281355 15 H 0.153135 16 H 0.138429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007050 4 C -0.001235 7 C 0.002021 10 C 0.002334 12 C -0.006280 14 C 0.010210 APT charges: 1 1 C -0.291283 2 H 0.138423 3 H 0.145810 4 C -0.285154 5 H 0.145420 6 H 0.138499 7 C -0.290639 8 H 0.153509 9 H 0.139152 10 C -0.134265 11 H 0.136599 12 C -0.143514 13 H 0.137235 14 C -0.281355 15 H 0.153135 16 H 0.138429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007050 4 C -0.001235 7 C 0.002021 10 C 0.002334 12 C -0.006280 14 C 0.010210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2736 Y= -0.0011 Z= 0.1232 Tot= 0.3000 N-N= 1.434231290961D+02 E-N=-2.448178661991D+02 KE=-2.102014939504D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.519 -2.568 55.863 -12.976 -2.140 26.262 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 -0.018446061 0.004181309 -0.006843185 2 1 0.000006303 0.000009524 0.000012492 3 1 -0.000014778 0.000015611 -0.000015563 4 6 -0.019189565 -0.010770884 -0.008249237 5 1 -0.000032768 -0.000075033 -0.000005797 6 1 -0.000017787 0.000025251 0.000022715 7 6 0.018490802 -0.004244594 0.006837289 8 1 -0.000003223 0.000017436 0.000003566 9 1 0.000002189 0.000008721 -0.000019030 10 6 -0.000015436 -0.000059454 0.000014327 11 1 -0.000004991 0.000006344 0.000004797 12 6 -0.000001561 0.000095790 -0.000005522 13 1 0.000018271 -0.000012832 0.000006808 14 6 0.019189637 0.010814246 0.008271173 15 1 -0.000016803 -0.000027911 -0.000038869 16 1 0.000035769 0.000016478 0.000004036 ------------------------------------------------------------------- Cartesian Forces: Max 0.019189637 RMS 0.006319903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019032177 RMS 0.002737272 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00834 0.00162 0.00552 0.00804 0.01041 Eigenvalues --- 0.01123 0.01307 0.01480 0.01624 0.01864 Eigenvalues --- 0.02086 0.02160 0.02530 0.02589 0.03065 Eigenvalues --- 0.03328 0.04006 0.04301 0.04559 0.05431 Eigenvalues --- 0.05820 0.06022 0.06540 0.08077 0.09093 Eigenvalues --- 0.10757 0.10990 0.12097 0.21867 0.22715 Eigenvalues --- 0.25110 0.26077 0.26425 0.27109 0.27275 Eigenvalues --- 0.27372 0.27683 0.27919 0.40333 0.61353 Eigenvalues --- 0.62765 0.70765 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D35 D1 1 0.50881 0.47274 -0.25422 0.22163 -0.19539 D6 D46 D34 A23 D31 1 0.19348 -0.19172 0.16495 0.15558 -0.14891 RFO step: Lambda0=1.774514681D-02 Lambda=-5.21959207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.02838539 RMS(Int)= 0.00151922 Iteration 2 RMS(Cart)= 0.00117481 RMS(Int)= 0.00088122 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00088122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04409 -0.00123 0.00000 0.00010 0.00017 2.04426 R2 2.04524 0.00000 0.00000 0.00105 0.00105 2.04629 R3 2.55581 -0.00109 0.00000 0.02267 0.02242 2.57823 R4 4.27389 0.01488 0.00000 -0.17116 -0.17143 4.10246 R5 4.40211 0.00388 0.00000 -0.02092 -0.02081 4.38130 R6 4.13646 0.00182 0.00000 0.05749 0.05724 4.19370 R7 2.04748 -0.00004 0.00000 0.00110 0.00110 2.04858 R8 2.04640 0.00004 0.00000 0.00079 0.00079 2.04719 R9 4.15740 0.01903 0.00000 -0.13450 -0.13450 4.02290 R10 4.37148 0.00398 0.00000 -0.01721 -0.01736 4.35412 R11 2.04862 0.00020 0.00000 0.00038 0.00094 2.04956 R12 2.04353 -0.00001 0.00000 0.00122 0.00122 2.04475 R13 2.55634 0.00076 0.00000 0.01885 0.01902 2.57536 R14 2.06084 -0.00001 0.00000 -0.00108 -0.00108 2.05977 R15 2.72956 0.00115 0.00000 -0.02613 -0.02589 2.70367 R16 2.06022 0.00000 0.00000 -0.00113 -0.00113 2.05909 R17 2.55968 0.00036 0.00000 0.01899 0.01907 2.57875 R18 2.05074 -0.00086 0.00000 -0.00018 0.00000 2.05074 R19 2.04508 0.00001 0.00000 0.00158 0.00158 2.04666 A1 1.99168 0.00000 0.00000 0.00194 -0.00183 1.98986 A2 2.13744 0.00089 0.00000 -0.00958 -0.01031 2.12713 A3 1.48625 -0.00083 0.00000 0.04248 0.04276 1.52900 A4 2.13338 -0.00077 0.00000 -0.01546 -0.01759 2.11579 A5 1.47490 0.00076 0.00000 0.06571 0.06666 1.54156 A6 1.93723 -0.00019 0.00000 0.07310 0.07290 2.01013 A7 1.91640 -0.00048 0.00000 0.00071 0.00034 1.91674 A8 1.73348 0.00064 0.00000 -0.00399 -0.00311 1.73037 A9 2.12943 -0.00071 0.00000 -0.01702 -0.01948 2.10995 A10 2.13258 0.00077 0.00000 -0.01101 -0.01258 2.12000 A11 1.91681 -0.00158 0.00000 0.00407 0.00376 1.92057 A12 1.72015 -0.00010 0.00000 0.00219 0.00300 1.72315 A13 1.99093 0.00001 0.00000 -0.00215 -0.00588 1.98505 A14 1.50134 0.00110 0.00000 0.06651 0.06746 1.56880 A15 1.97271 -0.00019 0.00000 0.07071 0.07080 2.04351 A16 1.50004 0.00031 0.00000 0.04670 0.04727 1.54731 A17 1.22314 0.00045 0.00000 0.04125 0.04108 1.26422 A18 1.80619 -0.00031 0.00000 -0.02908 -0.02951 1.77668 A19 1.70105 0.00351 0.00000 0.04285 0.04339 1.74444 A20 1.97619 -0.00026 0.00000 0.00123 0.00060 1.97678 A21 2.15238 0.00075 0.00000 -0.00859 -0.01181 2.14057 A22 2.13213 -0.00022 0.00000 -0.01121 -0.01133 2.12080 A23 1.55084 0.00518 0.00000 -0.06707 -0.06621 1.48463 A24 2.11171 -0.00017 0.00000 -0.00598 -0.00586 2.10585 A25 2.12424 0.00034 0.00000 -0.01292 -0.01362 2.11062 A26 2.03612 -0.00008 0.00000 0.01453 0.01467 2.05079 A27 2.03697 0.00013 0.00000 0.01471 0.01488 2.05185 A28 2.12253 -0.00013 0.00000 -0.01300 -0.01378 2.10875 A29 2.11157 0.00006 0.00000 -0.00611 -0.00590 2.10568 A30 1.72353 0.00331 0.00000 0.03521 0.03548 1.75901 A31 1.77940 -0.00009 0.00000 -0.00900 -0.00909 1.77031 A32 2.14721 0.00110 0.00000 -0.00666 -0.00849 2.13872 A33 2.12864 -0.00009 0.00000 -0.01165 -0.01195 2.11668 A34 1.97661 -0.00026 0.00000 -0.00268 -0.00427 1.97235 D1 -2.88927 -0.00078 0.00000 0.12702 0.12641 -2.76286 D2 -0.02504 -0.00044 0.00000 -0.00894 -0.00887 -0.03391 D3 1.68433 -0.00078 0.00000 0.04795 0.04773 1.73206 D4 1.22805 -0.00001 0.00000 0.04172 0.04166 1.26971 D5 0.02238 -0.00010 0.00000 0.00054 0.00045 0.02283 D6 2.88661 0.00024 0.00000 -0.13541 -0.13483 2.75179 D7 -1.68720 -0.00010 0.00000 -0.07852 -0.07823 -1.76543 D8 -2.14348 0.00067 0.00000 -0.08476 -0.08430 -2.22778 D9 1.70010 0.00020 0.00000 0.07703 0.07672 1.77683 D10 -1.71884 0.00054 0.00000 -0.05893 -0.05856 -1.77740 D11 -0.00948 0.00020 0.00000 -0.00204 -0.00196 -0.01144 D12 -0.46575 0.00097 0.00000 -0.00827 -0.00803 -0.47378 D13 2.15499 -0.00027 0.00000 0.08463 0.08384 2.23883 D14 -1.26395 0.00007 0.00000 -0.05132 -0.05144 -1.31540 D15 0.44541 -0.00027 0.00000 0.00557 0.00515 0.45057 D16 -0.01086 0.00050 0.00000 -0.00067 -0.00091 -0.01178 D17 1.04716 -0.00002 0.00000 0.00881 0.00925 1.05640 D18 -3.04219 0.00101 0.00000 0.00368 0.00340 -3.03879 D19 -0.95717 -0.00004 0.00000 0.02208 0.02180 -0.93537 D20 1.23666 0.00099 0.00000 0.01695 0.01596 1.25262 D21 -3.09233 0.00056 0.00000 0.01453 0.01482 -3.07751 D22 -0.89849 0.00159 0.00000 0.00940 0.00898 -0.88951 D23 0.92760 0.00128 0.00000 -0.03543 -0.03754 0.89006 D24 0.91886 -0.00160 0.00000 -0.00722 -0.00739 0.91147 D25 3.10844 -0.00051 0.00000 -0.00981 -0.01024 3.09820 D26 -1.22202 -0.00103 0.00000 -0.01507 -0.01462 -1.23664 D27 0.96757 0.00006 0.00000 -0.01766 -0.01747 0.95009 D28 3.06262 -0.00089 0.00000 -0.00053 -0.00130 3.06132 D29 -1.03098 0.00020 0.00000 -0.00312 -0.00415 -1.03514 D30 -1.35622 0.00137 0.00000 0.00376 0.00321 -1.35301 D31 2.00769 0.00011 0.00000 0.09545 0.09499 2.10268 D32 -1.93348 -0.00167 0.00000 0.01129 0.01155 -1.92192 D33 1.04311 -0.00094 0.00000 -0.01959 -0.01901 1.02410 D34 2.90573 0.00179 0.00000 -0.09620 -0.09606 2.80967 D35 -0.40087 0.00251 0.00000 -0.12707 -0.12662 -0.52749 D36 0.00583 0.00041 0.00000 0.00193 0.00168 0.00751 D37 2.98241 0.00114 0.00000 -0.02895 -0.02888 2.95353 D38 -2.97950 -0.00064 0.00000 0.02643 0.02654 -2.95296 D39 -0.00301 -0.00016 0.00000 -0.00380 -0.00365 -0.00666 D40 0.00387 0.00005 0.00000 -0.00489 -0.00484 -0.00097 D41 2.98036 0.00052 0.00000 -0.03512 -0.03503 2.94533 D42 -1.07406 0.00191 0.00000 0.03482 0.03432 -1.03974 D43 0.42833 -0.00366 0.00000 0.11990 0.11953 0.54786 D44 -2.99499 -0.00032 0.00000 0.02520 0.02500 -2.97000 D45 1.89543 0.00241 0.00000 0.00521 0.00511 1.90054 D46 -2.88536 -0.00315 0.00000 0.09029 0.09032 -2.79504 D47 -0.02550 0.00018 0.00000 -0.00442 -0.00422 -0.02972 Item Value Threshold Converged? Maximum Force 0.019032 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.116502 0.001800 NO RMS Displacement 0.028592 0.001200 NO Predicted change in Energy= 6.452468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359130 -0.890920 -0.234723 2 1 0 -1.741729 -1.527098 0.552129 3 1 0 -1.111709 -1.418989 -1.147131 4 6 0 -1.557470 0.458922 -0.230326 5 1 0 -1.492505 1.034000 -1.146982 6 1 0 -2.134396 0.943190 0.548284 7 6 0 0.635252 -1.344283 0.493179 8 1 0 0.227499 -1.035634 1.449627 9 1 0 0.675766 -2.418821 0.372636 10 6 0 1.369266 -0.510707 -0.296543 11 1 0 2.014086 -0.911034 -1.078850 12 6 0 1.141039 0.901659 -0.286895 13 1 0 1.625391 1.495954 -1.061165 14 6 0 0.176470 1.448647 0.508456 15 1 0 -0.102654 1.020604 1.465815 16 1 0 -0.111152 2.488105 0.409517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081776 0.000000 3 H 1.082849 1.815515 0.000000 4 C 1.364342 2.142536 2.136769 0.000000 5 H 2.134320 3.083555 2.482370 1.084063 0.000000 6 H 2.139648 2.501304 3.082241 1.083325 1.814992 7 C 2.170930 2.384729 2.397513 2.929682 3.587995 8 H 2.318484 2.219211 2.946793 2.870898 3.739542 9 H 2.616136 2.582958 2.550376 3.692195 4.351162 10 C 2.755454 3.381062 2.775556 3.083885 3.361413 11 H 3.477289 4.140746 3.167535 3.918263 4.010484 12 C 3.076834 3.861758 3.346684 2.735173 2.773594 13 H 3.909928 4.804066 3.999500 3.449106 3.153101 14 C 2.895506 3.540685 3.552986 2.128827 2.387024 15 H 2.850348 3.164202 3.714471 2.304099 2.959489 16 H 3.659276 4.336009 4.323153 2.572707 2.538749 6 7 8 9 10 6 H 0.000000 7 C 3.592563 0.000000 8 H 3.210406 1.084581 0.000000 9 H 4.385313 1.082037 1.809435 0.000000 10 C 3.886282 1.362823 2.151345 2.137672 0.000000 11 H 4.826553 2.135454 3.098485 2.484216 1.089981 12 C 3.380492 2.430760 2.757385 3.417170 1.430720 13 H 4.126968 3.385750 3.829767 4.275866 2.162622 14 C 2.365835 2.830401 2.657077 3.901929 2.431019 15 H 2.230657 2.661431 2.082638 3.691967 2.759958 16 H 2.549419 3.905293 3.689614 4.969761 3.418045 11 12 13 14 15 11 H 0.000000 12 C 2.162235 0.000000 13 H 2.438235 1.089622 0.000000 14 C 3.385922 1.364615 2.136661 0.000000 15 H 3.832380 2.152421 3.098019 1.085204 0.000000 16 H 4.276216 2.137705 2.482509 1.083046 1.808147 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 -1.415816 -0.804974 -0.250984 2 1 0 -1.846387 -1.414507 0.532162 3 1 0 -1.191836 -1.349125 -1.159992 4 6 0 -1.529058 0.554660 -0.250231 5 1 0 -1.417858 1.122925 -1.166693 6 1 0 -2.083123 1.075544 0.521316 7 6 0 0.537893 -1.381349 0.499848 8 1 0 0.139639 -1.046045 1.451312 9 1 0 0.512214 -2.456520 0.380888 10 6 0 1.331588 -0.596868 -0.282409 11 1 0 1.958722 -1.038245 -1.056972 12 6 0 1.192388 0.827053 -0.276807 13 1 0 1.721733 1.388421 -1.046180 14 6 0 0.255218 1.434892 0.507040 15 1 0 -0.060930 1.026886 1.461633 16 1 0 0.034547 2.490179 0.403780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4005831 3.8100475 2.4239630 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 143.8889101264 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999494 0.000589 0.005758 0.031266 Ang= 3.64 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) = 0.112136766898 A.U. after 15 cycles NFock= 14 Conv=0.16D-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 -0.010650591 -0.001483351 -0.004701701 2 1 0.000313234 -0.000087888 0.000590956 3 1 0.001214238 -0.000284874 0.000160562 4 6 -0.013400634 -0.002743528 -0.005740120 5 1 0.001509244 0.000752700 0.000335094 6 1 0.000904559 0.000374800 0.000765716 7 6 0.009500388 -0.005266506 0.006079304 8 1 -0.000251343 0.000226891 0.000220739 9 1 0.000250222 -0.000149315 0.000240162 10 6 0.000081086 0.004724113 -0.002594010 11 1 0.000203937 0.000210716 0.000041107 12 6 0.001345162 -0.004508284 -0.002553421 13 1 0.000305155 -0.000123974 0.000064158 14 6 0.008616422 0.008774520 0.006769912 15 1 -0.000048886 -0.000552075 0.000285044 16 1 0.000107807 0.000136056 0.000036498 ------------------------------------------------------------------- Cartesian Forces: Max 0.013400634 RMS 0.004018145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009741559 RMS 0.001608688 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02363 0.00162 0.00560 0.00806 0.01056 Eigenvalues --- 0.01125 0.01313 0.01485 0.01622 0.01865 Eigenvalues --- 0.02084 0.02155 0.02585 0.02604 0.03061 Eigenvalues --- 0.03333 0.04004 0.04337 0.04645 0.05425 Eigenvalues --- 0.05823 0.06080 0.06521 0.08055 0.09115 Eigenvalues --- 0.10750 0.10981 0.12091 0.21842 0.22699 Eigenvalues --- 0.25097 0.26077 0.26423 0.27105 0.27273 Eigenvalues --- 0.27368 0.27682 0.27918 0.40166 0.61342 Eigenvalues --- 0.62752 0.70466 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D35 D46 1 -0.52833 -0.48978 0.24491 -0.21018 0.19868 D1 D6 D34 A23 D31 1 0.18126 -0.17879 -0.16800 -0.16272 0.13159 RFO step: Lambda0=5.210535514D-03 Lambda=-9.91614199D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.02463808 RMS(Int)= 0.00119797 Iteration 2 RMS(Cart)= 0.00089221 RMS(Int)= 0.00069173 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00069172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04426 -0.00009 0.00000 0.00149 0.00140 2.04566 R2 2.04629 0.00028 0.00000 0.00072 0.00072 2.04701 R3 2.57823 0.00392 0.00000 0.03524 0.03518 2.61342 R4 4.10246 0.00770 0.00000 -0.17414 -0.17407 3.92839 R5 4.38130 0.00242 0.00000 0.01402 0.01340 4.39470 R6 4.19370 0.00109 0.00000 0.10210 0.10216 4.29586 R7 2.04858 0.00021 0.00000 0.00056 0.00056 2.04915 R8 2.04719 0.00024 0.00000 0.00126 0.00126 2.04845 R9 4.02290 0.00974 0.00000 -0.13896 -0.13884 3.88406 R10 4.35412 0.00265 0.00000 0.01752 0.01699 4.37111 R11 2.04956 0.00014 0.00000 0.00107 0.00223 2.05179 R12 2.04475 0.00013 0.00000 0.00096 0.00096 2.04571 R13 2.57536 0.00379 0.00000 0.03054 0.03059 2.60595 R14 2.05977 0.00001 0.00000 -0.00056 -0.00056 2.05920 R15 2.70367 -0.00173 0.00000 -0.04239 -0.04233 2.66134 R16 2.05909 0.00002 0.00000 -0.00045 -0.00045 2.05864 R17 2.57875 0.00355 0.00000 0.03064 0.03065 2.60940 R18 2.05074 -0.00023 0.00000 0.00165 0.00243 2.05317 R19 2.04666 0.00010 0.00000 0.00052 0.00052 2.04718 A1 1.98986 -0.00008 0.00000 -0.00067 -0.00358 1.98628 A2 2.12713 0.00056 0.00000 -0.01837 -0.01929 2.10784 A3 1.52900 -0.00053 0.00000 0.04626 0.04624 1.57525 A4 2.11579 -0.00017 0.00000 -0.01330 -0.01492 2.10087 A5 1.54156 0.00001 0.00000 0.05162 0.05268 1.59425 A6 2.01013 -0.00045 0.00000 0.05517 0.05457 2.06469 A7 1.91674 -0.00042 0.00000 0.00119 0.00108 1.91782 A8 1.73037 0.00019 0.00000 -0.00485 -0.00387 1.72650 A9 2.10995 -0.00007 0.00000 -0.01244 -0.01361 2.09634 A10 2.12000 0.00059 0.00000 -0.01686 -0.01759 2.10241 A11 1.92057 -0.00089 0.00000 0.00422 0.00415 1.92472 A12 1.72315 -0.00018 0.00000 0.00059 0.00124 1.72439 A13 1.98505 -0.00012 0.00000 -0.00105 -0.00274 1.98231 A14 1.56880 0.00001 0.00000 0.03989 0.04069 1.60949 A15 2.04351 -0.00058 0.00000 0.04139 0.04101 2.08452 A16 1.54731 -0.00014 0.00000 0.03620 0.03620 1.58351 A17 1.26422 -0.00004 0.00000 0.03375 0.03413 1.29835 A18 1.77668 0.00011 0.00000 -0.00854 -0.00872 1.76796 A19 1.74444 0.00095 0.00000 0.00992 0.00992 1.75435 A20 1.97678 -0.00020 0.00000 0.00077 -0.00078 1.97600 A21 2.14057 0.00041 0.00000 -0.01394 -0.01631 2.12426 A22 2.12080 0.00014 0.00000 -0.01422 -0.01478 2.10602 A23 1.48463 0.00254 0.00000 -0.08420 -0.08345 1.40118 A24 2.10585 -0.00010 0.00000 -0.00939 -0.00933 2.09652 A25 2.11062 0.00066 0.00000 -0.00949 -0.00966 2.10096 A26 2.05079 -0.00042 0.00000 0.01734 0.01741 2.06821 A27 2.05185 -0.00040 0.00000 0.01731 0.01740 2.06925 A28 2.10875 0.00060 0.00000 -0.00877 -0.00897 2.09978 A29 2.10568 -0.00005 0.00000 -0.00952 -0.00941 2.09627 A30 1.75901 0.00073 0.00000 0.00213 0.00214 1.76115 A31 1.77031 0.00021 0.00000 0.00576 0.00575 1.77606 A32 2.13872 0.00045 0.00000 -0.01487 -0.01631 2.12240 A33 2.11668 0.00026 0.00000 -0.01334 -0.01381 2.10287 A34 1.97235 0.00000 0.00000 0.00057 -0.00122 1.97112 D1 -2.76286 -0.00124 0.00000 0.09920 0.09876 -2.66410 D2 -0.03391 -0.00010 0.00000 0.01123 0.01119 -0.02272 D3 1.73206 -0.00060 0.00000 0.05189 0.05118 1.78324 D4 1.26971 -0.00026 0.00000 0.05129 0.05157 1.32129 D5 0.02283 -0.00020 0.00000 -0.01132 -0.01126 0.01157 D6 2.75179 0.00094 0.00000 -0.09929 -0.09883 2.65295 D7 -1.76543 0.00044 0.00000 -0.05863 -0.05883 -1.82427 D8 -2.22778 0.00078 0.00000 -0.05923 -0.05844 -2.28622 D9 1.77683 -0.00055 0.00000 0.04835 0.04877 1.82560 D10 -1.77740 0.00059 0.00000 -0.03962 -0.03880 -1.81620 D11 -0.01144 0.00009 0.00000 0.00104 0.00120 -0.01024 D12 -0.47378 0.00043 0.00000 0.00044 0.00159 -0.47220 D13 2.23883 -0.00074 0.00000 0.04969 0.04873 2.28757 D14 -1.31540 0.00040 0.00000 -0.03829 -0.03884 -1.35424 D15 0.45057 -0.00010 0.00000 0.00237 0.00116 0.45173 D16 -0.01178 0.00024 0.00000 0.00177 0.00155 -0.01023 D17 1.05640 0.00000 0.00000 0.00756 0.00823 1.06463 D18 -3.03879 0.00056 0.00000 -0.00719 -0.00723 -3.04601 D19 -0.93537 0.00006 0.00000 0.01362 0.01349 -0.92188 D20 1.25262 0.00062 0.00000 -0.00113 -0.00197 1.25065 D21 -3.07751 0.00032 0.00000 0.00661 0.00691 -3.07059 D22 -0.88951 0.00088 0.00000 -0.00814 -0.00854 -0.89806 D23 0.89006 0.00063 0.00000 -0.04267 -0.04354 0.84651 D24 0.91147 -0.00097 0.00000 0.00326 0.00339 0.91486 D25 3.09820 -0.00033 0.00000 -0.00827 -0.00866 3.08954 D26 -1.23664 -0.00069 0.00000 -0.00149 -0.00111 -1.23775 D27 0.95009 -0.00005 0.00000 -0.01301 -0.01315 0.93694 D28 3.06132 -0.00057 0.00000 0.00107 0.00091 3.06223 D29 -1.03514 0.00006 0.00000 -0.01045 -0.01114 -1.04627 D30 -1.35301 0.00041 0.00000 -0.03030 -0.03058 -1.38359 D31 2.10268 -0.00079 0.00000 0.06470 0.06461 2.16729 D32 -1.92192 -0.00084 0.00000 0.01118 0.01142 -1.91051 D33 1.02410 0.00001 0.00000 0.00373 0.00409 1.02818 D34 2.80967 0.00128 0.00000 -0.09831 -0.09824 2.71143 D35 -0.52749 0.00214 0.00000 -0.10576 -0.10557 -0.63306 D36 0.00751 0.00004 0.00000 0.00175 0.00151 0.00902 D37 2.95353 0.00090 0.00000 -0.00570 -0.00582 2.94771 D38 -2.95296 -0.00085 0.00000 0.00451 0.00457 -2.94840 D39 -0.00666 0.00001 0.00000 -0.00206 -0.00198 -0.00864 D40 -0.00097 0.00001 0.00000 -0.00551 -0.00549 -0.00646 D41 2.94533 0.00088 0.00000 -0.01207 -0.01204 2.93329 D42 -1.03974 0.00039 0.00000 0.01004 0.00986 -1.02988 D43 0.54786 -0.00279 0.00000 0.09739 0.09719 0.64506 D44 -2.97000 -0.00051 0.00000 0.00708 0.00715 -2.96285 D45 1.90054 0.00125 0.00000 0.00626 0.00621 1.90675 D46 -2.79504 -0.00193 0.00000 0.09361 0.09354 -2.70150 D47 -0.02972 0.00035 0.00000 0.00330 0.00349 -0.02623 Item Value Threshold Converged? Maximum Force 0.009742 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.094194 0.001800 NO RMS Displacement 0.024635 0.001200 NO Predicted change in Energy= 2.447051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309285 -0.898970 -0.226806 2 1 0 -1.745531 -1.526351 0.539957 3 1 0 -1.106534 -1.419681 -1.154782 4 6 0 -1.513505 0.468822 -0.222725 5 1 0 -1.482161 1.026314 -1.152273 6 1 0 -2.132270 0.929757 0.538661 7 6 0 0.593887 -1.331803 0.488782 8 1 0 0.264950 -1.033665 1.479635 9 1 0 0.631009 -2.405603 0.356579 10 6 0 1.356003 -0.498891 -0.303120 11 1 0 1.998291 -0.917462 -1.077506 12 6 0 1.136255 0.892131 -0.291674 13 1 0 1.620583 1.502189 -1.053262 14 6 0 0.148046 1.434970 0.505494 15 1 0 -0.069710 1.037070 1.492774 16 1 0 -0.136006 2.474771 0.397296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082517 0.000000 3 H 1.083229 1.814341 0.000000 4 C 1.382960 2.148543 2.144947 0.000000 5 H 2.143150 3.073940 2.474670 1.084361 0.000000 6 H 2.146505 2.486370 3.072415 1.083992 1.814172 7 C 2.078816 2.348052 2.366529 2.861747 3.544539 8 H 2.325575 2.273273 2.995017 2.884163 3.771319 9 H 2.524880 2.540602 2.505057 3.632747 4.303507 10 C 2.696228 3.374310 2.763561 3.029357 3.332039 11 H 3.415272 4.123486 3.146130 3.871064 3.987154 12 C 3.031982 3.852968 3.334596 2.684245 2.759481 13 H 3.877205 4.800117 3.998099 3.402961 3.140586 14 C 2.847342 3.515145 3.532636 2.055358 2.360671 15 H 2.870845 3.207392 3.757683 2.313090 2.998567 16 H 3.626047 4.315079 4.303211 2.511127 2.512235 6 7 8 9 10 6 H 0.000000 7 C 3.542467 0.000000 8 H 3.238382 1.085760 0.000000 9 H 4.335146 1.082544 1.810378 0.000000 10 C 3.862341 1.379011 2.157451 2.143914 0.000000 11 H 4.804762 2.144128 3.091430 2.478028 1.089683 12 C 3.372555 2.418504 2.757789 3.398611 1.408319 13 H 4.116528 3.385782 3.831953 4.270567 2.153378 14 C 2.335847 2.802515 2.656460 3.873684 2.419263 15 H 2.275083 2.657051 2.097645 3.692417 2.759904 16 H 2.528265 3.876999 3.693420 4.940448 3.399903 11 12 13 14 15 11 H 0.000000 12 C 2.152967 0.000000 13 H 2.449074 1.089385 0.000000 14 C 3.385739 1.380836 2.145368 0.000000 15 H 3.834470 2.158614 3.091234 1.086492 0.000000 16 H 4.270540 2.144313 2.477022 1.083319 1.808716 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 -1.402263 -0.751327 -0.252848 2 1 0 -1.919810 -1.323877 0.506214 3 1 0 -1.239732 -1.294928 -1.175597 4 6 0 -1.454993 0.630625 -0.255431 5 1 0 -1.344294 1.177513 -1.185215 6 1 0 -2.034228 1.159821 0.492551 7 6 0 0.427371 -1.387633 0.501493 8 1 0 0.113748 -1.051142 1.485002 9 1 0 0.348873 -2.459544 0.372083 10 6 0 1.291829 -0.646687 -0.276570 11 1 0 1.899350 -1.136412 -1.037159 12 6 0 1.226076 0.760090 -0.272146 13 1 0 1.789398 1.310162 -1.025039 14 6 0 0.288002 1.411413 0.504065 15 1 0 0.008455 1.043857 1.487539 16 1 0 0.122108 2.475670 0.388245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414071 3.9456208 2.4925287 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 144.5010668017 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 0.000868 0.004654 0.023355 Ang= 2.73 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) = 0.111883100936 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.013384434 -0.015972672 0.004124902 2 1 -0.001736468 -0.000228468 0.000087647 3 1 -0.000721146 -0.000217010 -0.000971305 4 6 0.006379473 0.019217694 0.003928632 5 1 -0.000520436 0.000016087 -0.000759195 6 1 -0.001346735 -0.000262331 0.000005881 7 6 -0.017879457 -0.005673389 0.002338748 8 1 0.001290060 -0.000022241 0.001016520 9 1 0.000910738 -0.000492759 0.000670029 10 6 0.005224827 0.015380254 -0.007842639 11 1 0.000937127 0.000119436 0.000648537 12 6 0.009282867 -0.012707656 -0.007722970 13 1 0.000843797 0.000156892 0.000584799 14 6 -0.017936309 -0.000134045 0.002497626 15 1 0.001415406 0.000321172 0.001026812 16 1 0.000471823 0.000499035 0.000365977 ------------------------------------------------------------------- Cartesian Forces: Max 0.019217694 RMS 0.006789064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014705228 RMS 0.002769949 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07649 0.00165 0.00651 0.00804 0.01092 Eigenvalues --- 0.01189 0.01342 0.01488 0.01632 0.01869 Eigenvalues --- 0.02082 0.02146 0.02576 0.02730 0.03077 Eigenvalues --- 0.03331 0.04003 0.04353 0.04790 0.05411 Eigenvalues --- 0.05809 0.06211 0.06465 0.08011 0.09136 Eigenvalues --- 0.10739 0.10977 0.12078 0.21745 0.22629 Eigenvalues --- 0.25053 0.26076 0.26417 0.27094 0.27267 Eigenvalues --- 0.27353 0.27680 0.27914 0.39590 0.61325 Eigenvalues --- 0.62712 0.69215 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 -0.54678 -0.51143 0.22295 0.20197 -0.18900 A23 D34 D1 D6 R15 1 -0.17598 -0.16867 0.15088 -0.14557 -0.13466 RFO step: Lambda0=3.577815887D-03 Lambda=-1.29291389D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01624082 RMS(Int)= 0.00032778 Iteration 2 RMS(Cart)= 0.00027097 RMS(Int)= 0.00017732 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04566 0.00133 0.00000 0.00041 0.00038 2.04604 R2 2.04701 0.00080 0.00000 -0.00026 -0.00026 2.04675 R3 2.61342 0.01471 0.00000 -0.00400 -0.00404 2.60937 R4 3.92839 -0.00741 0.00000 0.09471 0.09475 4.02315 R5 4.39470 -0.00180 0.00000 0.02402 0.02401 4.41871 R6 4.29586 -0.00005 0.00000 0.00786 0.00778 4.30364 R7 2.04915 0.00064 0.00000 -0.00119 -0.00119 2.04796 R8 2.04845 0.00066 0.00000 -0.00125 -0.00125 2.04720 R9 3.88406 -0.00813 0.00000 0.10710 0.10716 3.99122 R10 4.37111 -0.00083 0.00000 0.03482 0.03469 4.40579 R11 2.05179 0.00056 0.00000 -0.00090 -0.00073 2.05106 R12 2.04571 0.00044 0.00000 -0.00137 -0.00137 2.04434 R13 2.60595 0.01302 0.00000 -0.00151 -0.00146 2.60449 R14 2.05920 0.00005 0.00000 0.00058 0.00058 2.05978 R15 2.66134 -0.00747 0.00000 0.00518 0.00522 2.66656 R16 2.05864 0.00005 0.00000 0.00080 0.00080 2.05944 R17 2.60940 0.01263 0.00000 -0.00256 -0.00258 2.60683 R18 2.05317 0.00084 0.00000 -0.00120 -0.00109 2.05208 R19 2.04718 0.00032 0.00000 -0.00211 -0.00211 2.04506 A1 1.98628 0.00014 0.00000 0.00710 0.00660 1.99287 A2 2.10784 -0.00043 0.00000 0.00326 0.00318 2.11102 A3 1.57525 0.00075 0.00000 -0.01187 -0.01184 1.56341 A4 2.10087 -0.00003 0.00000 0.00735 0.00702 2.10789 A5 1.59425 0.00016 0.00000 -0.02858 -0.02842 1.56583 A6 2.06469 0.00061 0.00000 -0.03016 -0.03032 2.03438 A7 1.91782 -0.00013 0.00000 -0.00002 -0.00005 1.91777 A8 1.72650 -0.00055 0.00000 -0.00159 -0.00135 1.72515 A9 2.09634 0.00001 0.00000 0.01025 0.00959 2.10593 A10 2.10241 -0.00037 0.00000 0.00718 0.00681 2.10922 A11 1.92472 -0.00018 0.00000 -0.00540 -0.00542 1.91929 A12 1.72439 -0.00063 0.00000 -0.00411 -0.00385 1.72054 A13 1.98231 0.00014 0.00000 0.00932 0.00855 1.99085 A14 1.60949 0.00011 0.00000 -0.03500 -0.03477 1.57472 A15 2.08452 0.00052 0.00000 -0.03812 -0.03820 2.04632 A16 1.58351 0.00059 0.00000 -0.01638 -0.01625 1.56726 A17 1.29835 0.00058 0.00000 -0.01142 -0.01148 1.28687 A18 1.76796 0.00053 0.00000 0.01706 0.01700 1.78496 A19 1.75435 -0.00128 0.00000 -0.01480 -0.01481 1.73954 A20 1.97600 -0.00004 0.00000 0.00322 0.00317 1.97918 A21 2.12426 -0.00092 0.00000 0.00325 0.00273 2.12700 A22 2.10602 0.00030 0.00000 0.00589 0.00591 2.11193 A23 1.40118 -0.00241 0.00000 0.02861 0.02880 1.42998 A24 2.09652 -0.00005 0.00000 -0.00013 -0.00021 2.09630 A25 2.10096 0.00050 0.00000 0.00901 0.00889 2.10985 A26 2.06821 -0.00036 0.00000 -0.00462 -0.00469 2.06352 A27 2.06925 -0.00049 0.00000 -0.00517 -0.00522 2.06403 A28 2.09978 0.00073 0.00000 0.00977 0.00958 2.10936 A29 2.09627 -0.00013 0.00000 -0.00007 -0.00012 2.09615 A30 1.76115 -0.00121 0.00000 -0.01648 -0.01647 1.74467 A31 1.77606 0.00041 0.00000 0.00814 0.00811 1.78417 A32 2.12240 -0.00115 0.00000 0.00236 0.00185 2.12425 A33 2.10287 0.00013 0.00000 0.00736 0.00731 2.11018 A34 1.97112 0.00000 0.00000 0.00810 0.00771 1.97883 D1 -2.66410 0.00063 0.00000 -0.05240 -0.05249 -2.71660 D2 -0.02272 0.00018 0.00000 0.01134 0.01140 -0.01132 D3 1.78324 0.00061 0.00000 -0.00949 -0.00951 1.77373 D4 1.32129 0.00048 0.00000 -0.00407 -0.00405 1.31724 D5 0.01157 -0.00011 0.00000 -0.00649 -0.00655 0.00502 D6 2.65295 -0.00057 0.00000 0.05725 0.05734 2.71030 D7 -1.82427 -0.00013 0.00000 0.03642 0.03643 -1.78783 D8 -2.28622 -0.00026 0.00000 0.04183 0.04190 -2.24433 D9 1.82560 -0.00002 0.00000 -0.03898 -0.03904 1.78656 D10 -1.81620 -0.00047 0.00000 0.02476 0.02485 -1.79135 D11 -0.01024 -0.00003 0.00000 0.00393 0.00394 -0.00630 D12 -0.47220 -0.00016 0.00000 0.00935 0.00941 -0.46279 D13 2.28757 0.00020 0.00000 -0.04367 -0.04384 2.24373 D14 -1.35424 -0.00026 0.00000 0.02008 0.02005 -1.33418 D15 0.45173 0.00018 0.00000 -0.00075 -0.00086 0.45087 D16 -0.01023 0.00005 0.00000 0.00466 0.00461 -0.00562 D17 1.06463 0.00005 0.00000 -0.00816 -0.00810 1.05654 D18 -3.04601 0.00010 0.00000 -0.00107 -0.00115 -3.04716 D19 -0.92188 -0.00011 0.00000 -0.01450 -0.01451 -0.93639 D20 1.25065 -0.00007 0.00000 -0.00741 -0.00756 1.24309 D21 -3.07059 -0.00012 0.00000 -0.00977 -0.00974 -3.08033 D22 -0.89806 -0.00008 0.00000 -0.00268 -0.00279 -0.90084 D23 0.84651 -0.00097 0.00000 0.02211 0.02174 0.86825 D24 0.91486 0.00016 0.00000 -0.00299 -0.00292 0.91194 D25 3.08954 -0.00001 0.00000 0.00174 0.00168 3.09122 D26 -1.23775 0.00015 0.00000 0.00362 0.00369 -1.23406 D27 0.93694 -0.00002 0.00000 0.00835 0.00829 0.94523 D28 3.06223 -0.00002 0.00000 -0.00385 -0.00395 3.05828 D29 -1.04627 -0.00019 0.00000 0.00088 0.00066 -1.04562 D30 -1.38359 -0.00105 0.00000 -0.00562 -0.00562 -1.38921 D31 2.16729 0.00052 0.00000 -0.03823 -0.03818 2.12911 D32 -1.91051 0.00021 0.00000 -0.01537 -0.01526 -1.92576 D33 1.02818 0.00066 0.00000 0.00845 0.00865 1.03683 D34 2.71143 -0.00170 0.00000 0.03211 0.03207 2.74350 D35 -0.63306 -0.00125 0.00000 0.05592 0.05597 -0.57709 D36 0.00902 0.00009 0.00000 -0.00222 -0.00224 0.00678 D37 2.94771 0.00054 0.00000 0.02160 0.02167 2.96938 D38 -2.94840 -0.00040 0.00000 -0.01979 -0.01980 -2.96820 D39 -0.00864 0.00013 0.00000 0.00538 0.00541 -0.00323 D40 -0.00646 0.00007 0.00000 0.00413 0.00415 -0.00232 D41 2.93329 0.00061 0.00000 0.02930 0.02935 2.96265 D42 -1.02988 -0.00103 0.00000 -0.01277 -0.01297 -1.04285 D43 0.64506 0.00183 0.00000 -0.06169 -0.06173 0.58332 D44 -2.96285 -0.00074 0.00000 -0.01443 -0.01448 -2.97733 D45 1.90675 -0.00052 0.00000 0.01223 0.01213 1.91888 D46 -2.70150 0.00233 0.00000 -0.03669 -0.03663 -2.73813 D47 -0.02623 -0.00023 0.00000 0.01057 0.01062 -0.01560 Item Value Threshold Converged? Maximum Force 0.014705 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.066722 0.001800 NO RMS Displacement 0.016234 0.001200 NO Predicted change in Energy= 1.213488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338096 -0.902311 -0.236267 2 1 0 -1.760459 -1.533334 0.535545 3 1 0 -1.104100 -1.423258 -1.156564 4 6 0 -1.546246 0.462718 -0.230429 5 1 0 -1.483400 1.035278 -1.148418 6 1 0 -2.145782 0.929933 0.541499 7 6 0 0.612682 -1.340312 0.495226 8 1 0 0.253856 -1.030507 1.471597 9 1 0 0.666317 -2.414444 0.378183 10 6 0 1.354726 -0.500789 -0.307342 11 1 0 2.003941 -0.914587 -1.078945 12 6 0 1.133738 0.892847 -0.297766 13 1 0 1.622901 1.498113 -1.060691 14 6 0 0.166492 1.450293 0.512564 15 1 0 -0.073824 1.031742 1.485328 16 1 0 -0.108723 2.492215 0.413510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082716 0.000000 3 H 1.083092 1.818284 0.000000 4 C 1.380819 2.148680 2.147120 0.000000 5 H 2.146481 3.083871 2.487636 1.083734 0.000000 6 H 2.148113 2.493230 3.083184 1.083331 1.818149 7 C 2.128957 2.381319 2.383827 2.904903 3.569110 8 H 2.338278 2.277388 2.984213 2.892573 3.761649 9 H 2.584911 2.586573 2.544066 3.680204 4.341932 10 C 2.723520 3.388360 2.760064 3.057761 3.334947 11 H 3.446661 4.142479 3.150348 3.901381 3.996041 12 C 3.055542 3.867446 3.333136 2.715117 2.755595 13 H 3.899899 4.815056 3.997516 3.435822 3.141818 14 C 2.891241 3.551859 3.557764 2.112064 2.377654 15 H 2.881463 3.213479 3.750745 2.331445 2.987228 16 H 3.668293 4.352950 4.334379 2.569045 2.540083 6 7 8 9 10 6 H 0.000000 7 C 3.572852 0.000000 8 H 3.235223 1.085374 0.000000 9 H 4.372576 1.081820 1.811342 0.000000 10 C 3.875700 1.378239 2.158041 2.146142 0.000000 11 H 4.821648 2.143562 3.095400 2.482344 1.089991 12 C 3.385408 2.426383 2.757559 3.407868 1.411081 13 H 4.134346 3.390881 3.831539 4.277091 2.152919 14 C 2.370279 2.826104 2.661155 3.899240 2.427110 15 H 2.279076 2.660495 2.088166 3.694560 2.757367 16 H 2.570353 3.900688 3.696023 4.967619 3.408722 11 12 13 14 15 11 H 0.000000 12 C 2.152745 0.000000 13 H 2.442671 1.089808 0.000000 14 C 3.391427 1.379473 2.144422 0.000000 15 H 3.831553 2.157990 3.094930 1.085913 0.000000 16 H 4.277508 2.146532 2.481941 1.082200 1.811903 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 -1.432604 -0.745715 -0.252472 2 1 0 -1.934557 -1.321169 0.515102 3 1 0 -1.246947 -1.293941 -1.167932 4 6 0 -1.484002 0.634147 -0.253380 5 1 0 -1.343861 1.191804 -1.171998 6 1 0 -2.036886 1.169952 0.508748 7 6 0 0.445453 -1.399729 0.507544 8 1 0 0.110980 -1.046816 1.477913 9 1 0 0.378000 -2.473487 0.394275 10 6 0 1.289142 -0.653660 -0.286882 11 1 0 1.897456 -1.142049 -1.048138 12 6 0 1.228198 0.756102 -0.284313 13 1 0 1.793456 1.298399 -1.041993 14 6 0 0.319784 1.423577 0.510800 15 1 0 0.020137 1.039370 1.481266 16 1 0 0.166395 2.489611 0.404976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3923025 3.8582447 2.4496860 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 143.9826167452 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000154 -0.003572 0.002052 Ang= 0.47 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) = 0.112857345726 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.001270650 0.000690693 -0.000397593 2 1 0.000410244 0.000041552 0.000078693 3 1 0.000320303 0.000056707 0.000121218 4 6 -0.001516926 -0.001135266 -0.000619384 5 1 0.000305727 -0.000024523 0.000166315 6 1 0.000463282 0.000048398 0.000090842 7 6 0.000975188 0.000072242 0.000391606 8 1 -0.000255888 0.000021348 -0.000207284 9 1 -0.000181879 0.000053114 -0.000016540 10 6 0.000151298 -0.001376075 0.000105530 11 1 -0.000097137 -0.000024537 -0.000094213 12 6 -0.000454542 0.001599880 0.000375408 13 1 -0.000121811 -0.000000233 -0.000108559 14 6 0.001656593 0.000154494 0.000382200 15 1 -0.000194815 -0.000001803 -0.000217578 16 1 -0.000188987 -0.000175991 -0.000050660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656593 RMS 0.000578623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137505 RMS 0.000210443 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08769 0.00162 0.00625 0.00824 0.01055 Eigenvalues --- 0.01171 0.01335 0.01490 0.01624 0.01862 Eigenvalues --- 0.02085 0.02214 0.02581 0.02727 0.03084 Eigenvalues --- 0.03357 0.04015 0.04360 0.04824 0.05420 Eigenvalues --- 0.05820 0.06229 0.06493 0.08044 0.09226 Eigenvalues --- 0.10747 0.10987 0.12091 0.21794 0.22664 Eigenvalues --- 0.25068 0.26076 0.26420 0.27100 0.27269 Eigenvalues --- 0.27356 0.27681 0.27913 0.39700 0.61334 Eigenvalues --- 0.62723 0.69258 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 -0.55143 -0.50493 0.22309 0.20190 -0.18708 A23 D34 D1 D6 R15 1 -0.17361 -0.16546 0.15346 -0.15032 -0.14165 RFO step: Lambda0=2.740880785D-05 Lambda=-1.90365466D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438488 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04604 -0.00016 0.00000 -0.00013 -0.00013 2.04590 R2 2.04675 -0.00006 0.00000 0.00018 0.00018 2.04692 R3 2.60937 -0.00067 0.00000 0.00142 0.00141 2.61078 R4 4.02315 0.00057 0.00000 -0.01953 -0.01954 4.00361 R5 4.41871 0.00012 0.00000 -0.00451 -0.00451 4.41419 R6 4.30364 -0.00013 0.00000 -0.00079 -0.00079 4.30285 R7 2.04796 -0.00014 0.00000 -0.00041 -0.00041 2.04755 R8 2.04720 -0.00017 0.00000 -0.00068 -0.00068 2.04652 R9 3.99122 0.00091 0.00000 -0.00167 -0.00167 3.98955 R10 4.40579 0.00005 0.00000 0.00077 0.00076 4.40655 R11 2.05106 -0.00007 0.00000 0.00028 0.00030 2.05135 R12 2.04434 -0.00006 0.00000 -0.00008 -0.00008 2.04427 R13 2.60449 -0.00023 0.00000 0.00199 0.00199 2.60649 R14 2.05978 0.00002 0.00000 -0.00055 -0.00055 2.05923 R15 2.66656 0.00114 0.00000 0.00059 0.00059 2.66715 R16 2.05944 0.00002 0.00000 -0.00039 -0.00039 2.05905 R17 2.60683 -0.00064 0.00000 0.00094 0.00094 2.60777 R18 2.05208 -0.00013 0.00000 -0.00037 -0.00037 2.05171 R19 2.04506 -0.00012 0.00000 -0.00031 -0.00031 2.04475 A1 1.99287 0.00001 0.00000 0.00005 0.00005 1.99292 A2 2.11102 0.00000 0.00000 0.00014 0.00015 2.11118 A3 1.56341 -0.00013 0.00000 -0.00131 -0.00132 1.56209 A4 2.10789 0.00005 0.00000 -0.00165 -0.00166 2.10623 A5 1.56583 -0.00007 0.00000 0.00577 0.00579 1.57161 A6 2.03438 -0.00011 0.00000 0.00749 0.00748 2.04186 A7 1.91777 0.00003 0.00000 -0.00061 -0.00061 1.91716 A8 1.72515 0.00002 0.00000 -0.00463 -0.00463 1.72052 A9 2.10593 0.00007 0.00000 -0.00070 -0.00070 2.10523 A10 2.10922 0.00000 0.00000 0.00049 0.00049 2.10971 A11 1.91929 -0.00001 0.00000 -0.00079 -0.00080 1.91849 A12 1.72054 0.00002 0.00000 0.00092 0.00092 1.72146 A13 1.99085 0.00002 0.00000 0.00173 0.00172 1.99258 A14 1.57472 -0.00008 0.00000 -0.00112 -0.00111 1.57360 A15 2.04632 -0.00013 0.00000 -0.00153 -0.00152 2.04479 A16 1.56726 -0.00012 0.00000 -0.00147 -0.00147 1.56579 A17 1.28687 -0.00011 0.00000 -0.00285 -0.00284 1.28402 A18 1.78496 -0.00012 0.00000 -0.00542 -0.00542 1.77954 A19 1.73954 0.00015 0.00000 0.00322 0.00322 1.74276 A20 1.97918 0.00002 0.00000 0.00018 0.00019 1.97936 A21 2.12700 0.00005 0.00000 -0.00201 -0.00202 2.12497 A22 2.11193 -0.00002 0.00000 0.00002 0.00002 2.11195 A23 1.42998 0.00017 0.00000 -0.00990 -0.00990 1.42008 A24 2.09630 0.00005 0.00000 0.00083 0.00082 2.09713 A25 2.10985 -0.00016 0.00000 -0.00312 -0.00311 2.10674 A26 2.06352 0.00010 0.00000 0.00179 0.00178 2.06530 A27 2.06403 0.00012 0.00000 0.00152 0.00152 2.06555 A28 2.10936 -0.00019 0.00000 -0.00285 -0.00285 2.10651 A29 2.09615 0.00006 0.00000 0.00087 0.00087 2.09702 A30 1.74467 0.00017 0.00000 0.00120 0.00120 1.74588 A31 1.78417 -0.00017 0.00000 -0.00348 -0.00348 1.78069 A32 2.12425 0.00019 0.00000 0.00030 0.00030 2.12455 A33 2.11018 -0.00004 0.00000 0.00049 0.00050 2.11068 A34 1.97883 -0.00001 0.00000 -0.00044 -0.00045 1.97838 D1 -2.71660 -0.00020 0.00000 0.00217 0.00216 -2.71443 D2 -0.01132 0.00004 0.00000 0.00665 0.00665 -0.00467 D3 1.77373 -0.00012 0.00000 0.00449 0.00449 1.77822 D4 1.31724 -0.00008 0.00000 0.00388 0.00387 1.32111 D5 0.00502 0.00000 0.00000 -0.00189 -0.00189 0.00313 D6 2.71030 0.00024 0.00000 0.00259 0.00259 2.71289 D7 -1.78783 0.00008 0.00000 0.00043 0.00043 -1.78741 D8 -2.24433 0.00012 0.00000 -0.00019 -0.00019 -2.24451 D9 1.78656 -0.00005 0.00000 0.00418 0.00418 1.79074 D10 -1.79135 0.00019 0.00000 0.00866 0.00867 -1.78268 D11 -0.00630 0.00003 0.00000 0.00650 0.00650 0.00020 D12 -0.46279 0.00007 0.00000 0.00588 0.00589 -0.45690 D13 2.24373 -0.00009 0.00000 0.00297 0.00296 2.24669 D14 -1.33418 0.00015 0.00000 0.00746 0.00745 -1.32674 D15 0.45087 -0.00001 0.00000 0.00530 0.00528 0.45615 D16 -0.00562 0.00003 0.00000 0.00468 0.00467 -0.00095 D17 1.05654 -0.00002 0.00000 -0.00702 -0.00703 1.04951 D18 -3.04716 -0.00003 0.00000 -0.00771 -0.00772 -3.05488 D19 -0.93639 -0.00004 0.00000 -0.00703 -0.00703 -0.94342 D20 1.24309 -0.00004 0.00000 -0.00772 -0.00772 1.23537 D21 -3.08033 -0.00007 0.00000 -0.00756 -0.00756 -3.08789 D22 -0.90084 -0.00007 0.00000 -0.00825 -0.00826 -0.90910 D23 0.86825 0.00013 0.00000 0.00457 0.00453 0.87278 D24 0.91194 0.00014 0.00000 -0.00317 -0.00318 0.90876 D25 3.09122 0.00010 0.00000 -0.00344 -0.00344 3.08778 D26 -1.23406 0.00010 0.00000 -0.00173 -0.00173 -1.23579 D27 0.94523 0.00006 0.00000 -0.00200 -0.00200 0.94323 D28 3.05828 0.00009 0.00000 -0.00345 -0.00346 3.05482 D29 -1.04562 0.00005 0.00000 -0.00372 -0.00372 -1.04934 D30 -1.38921 0.00018 0.00000 0.00626 0.00626 -1.38295 D31 2.12911 0.00002 0.00000 0.01121 0.01120 2.14031 D32 -1.92576 0.00005 0.00000 0.00618 0.00618 -1.91959 D33 1.03683 0.00000 0.00000 0.00309 0.00309 1.03993 D34 2.74350 0.00017 0.00000 -0.00358 -0.00357 2.73993 D35 -0.57709 0.00013 0.00000 -0.00666 -0.00665 -0.58374 D36 0.00678 0.00000 0.00000 0.00176 0.00176 0.00854 D37 2.96938 -0.00004 0.00000 -0.00133 -0.00133 2.96805 D38 -2.96820 0.00007 0.00000 0.00456 0.00457 -2.96362 D39 -0.00323 -0.00002 0.00000 0.00174 0.00175 -0.00148 D40 -0.00232 0.00003 0.00000 0.00145 0.00146 -0.00086 D41 2.96265 -0.00007 0.00000 -0.00137 -0.00136 2.96128 D42 -1.04285 0.00009 0.00000 0.00146 0.00146 -1.04139 D43 0.58332 -0.00021 0.00000 0.00382 0.00382 0.58715 D44 -2.97733 0.00019 0.00000 0.00471 0.00471 -2.97262 D45 1.91888 0.00000 0.00000 -0.00136 -0.00135 1.91753 D46 -2.73813 -0.00030 0.00000 0.00100 0.00101 -2.73712 D47 -0.01560 0.00010 0.00000 0.00190 0.00190 -0.01370 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.020425 0.001800 NO RMS Displacement 0.004385 0.001200 NO Predicted change in Energy= 4.174406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333314 -0.904042 -0.238133 2 1 0 -1.755352 -1.538604 0.530852 3 1 0 -1.100129 -1.420605 -1.161213 4 6 0 -1.545030 0.461170 -0.228442 5 1 0 -1.483824 1.035669 -1.145072 6 1 0 -2.141764 0.925568 0.546847 7 6 0 0.606544 -1.336262 0.495814 8 1 0 0.252411 -1.022877 1.472930 9 1 0 0.655508 -2.410786 0.380716 10 6 0 1.354376 -0.500837 -0.307467 11 1 0 2.001914 -0.917873 -1.078324 12 6 0 1.135371 0.893436 -0.298842 13 1 0 1.622908 1.498452 -1.062708 14 6 0 0.167223 1.449408 0.512271 15 1 0 -0.070813 1.031802 1.485784 16 1 0 -0.112005 2.489978 0.412017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082646 0.000000 3 H 1.083185 1.818330 0.000000 4 C 1.381565 2.149386 2.146876 0.000000 5 H 2.146549 3.083720 2.486115 1.083515 0.000000 6 H 2.148781 2.494337 3.083343 1.082973 1.818680 7 C 2.118618 2.370807 2.380250 2.895615 3.562051 8 H 2.335890 2.276972 2.987685 2.885803 3.755804 9 H 2.570732 2.568169 2.537768 3.669002 4.333916 10 C 2.718650 3.383807 2.756710 3.055857 3.334339 11 H 3.439456 4.134223 3.143610 3.899342 3.996392 12 C 3.054344 3.867750 3.331056 2.715945 2.756178 13 H 3.897583 4.814124 3.993186 3.436246 3.142091 14 C 2.890233 3.553148 3.555800 2.111181 2.375695 15 H 2.883277 3.218160 3.752384 2.331847 2.986305 16 H 3.665196 4.352492 4.329446 2.565114 2.534054 6 7 8 9 10 6 H 0.000000 7 C 3.559730 0.000000 8 H 3.222754 1.085530 0.000000 9 H 4.357017 1.081780 1.811549 0.000000 10 C 3.871367 1.379293 2.157931 2.147072 0.000000 11 H 4.817626 2.144764 3.095267 2.484028 1.089699 12 C 3.384647 2.425425 2.755186 3.407338 1.411395 13 H 4.134201 3.390810 3.829468 4.278023 2.153986 14 C 2.367916 2.820148 2.653737 3.893178 2.425852 15 H 2.276341 2.654539 2.079986 3.687835 2.756065 16 H 2.566218 3.894027 3.687612 4.960599 3.407772 11 12 13 14 15 11 H 0.000000 12 C 2.153910 0.000000 13 H 2.445918 1.089601 0.000000 14 C 3.391180 1.379970 2.145223 0.000000 15 H 3.830414 2.158451 3.095362 1.085718 0.000000 16 H 4.278226 2.147141 2.483518 1.082037 1.811339 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 -1.445279 -0.714341 -0.254692 2 1 0 -1.961379 -1.280710 0.510154 3 1 0 -1.272054 -1.263134 -1.172358 4 6 0 -1.467686 0.667041 -0.252993 5 1 0 -1.315101 1.222608 -1.170636 6 1 0 -2.006030 1.213227 0.511661 7 6 0 0.406190 -1.404572 0.509629 8 1 0 0.084510 -1.040136 1.480239 9 1 0 0.308816 -2.476273 0.399078 10 6 0 1.273031 -0.684138 -0.285363 11 1 0 1.868131 -1.190357 -1.044995 12 6 0 1.247409 0.727024 -0.284940 13 1 0 1.824252 1.255167 -1.043588 14 6 0 0.353266 1.415080 0.509671 15 1 0 0.046269 1.039499 1.480998 16 1 0 0.220995 2.483548 0.401581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997968 3.8652308 2.4554478 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 144.0447053368 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.000489 0.000472 0.011781 Ang= 1.35 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) = 0.112861737345 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.000103394 -0.000131150 0.000078309 2 1 -0.000030502 0.000024243 0.000038685 3 1 0.000072863 0.000000383 -0.000015801 4 6 -0.000208501 0.000093148 -0.000091756 5 1 0.000026482 -0.000007635 0.000025947 6 1 0.000068124 0.000001168 0.000015668 7 6 -0.000225829 -0.000127148 0.000072943 8 1 -0.000086986 -0.000047159 -0.000035773 9 1 0.000084723 -0.000035362 0.000057081 10 6 0.000091843 0.000344200 -0.000175965 11 1 -0.000008672 0.000011648 -0.000010468 12 6 -0.000024058 -0.000170777 0.000035254 13 1 -0.000011882 -0.000006931 -0.000009840 14 6 0.000181189 0.000074912 0.000064421 15 1 -0.000032927 -0.000004675 -0.000048117 16 1 0.000000740 -0.000018865 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344200 RMS 0.000095804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260526 RMS 0.000041583 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08701 0.00126 0.00561 0.00803 0.00901 Eigenvalues --- 0.01173 0.01330 0.01501 0.01619 0.01873 Eigenvalues --- 0.02071 0.02274 0.02584 0.02694 0.03104 Eigenvalues --- 0.03330 0.04021 0.04359 0.04834 0.05419 Eigenvalues --- 0.05816 0.06226 0.06481 0.08041 0.09282 Eigenvalues --- 0.10747 0.10986 0.12093 0.21786 0.22659 Eigenvalues --- 0.25070 0.26076 0.26422 0.27099 0.27270 Eigenvalues --- 0.27354 0.27681 0.27912 0.39901 0.61325 Eigenvalues --- 0.62721 0.69284 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 -0.54806 -0.50963 0.22157 0.19915 -0.18668 A23 D34 D1 D6 R15 1 -0.17274 -0.16444 0.15401 -0.14868 -0.14249 RFO step: Lambda0=3.576640095D-10 Lambda=-3.05203887D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245771 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04590 0.00004 0.00000 0.00021 0.00021 2.04612 R2 2.04692 0.00003 0.00000 0.00024 0.00024 2.04716 R3 2.61078 0.00013 0.00000 0.00032 0.00032 2.61110 R4 4.00361 -0.00005 0.00000 -0.00741 -0.00741 3.99619 R5 4.41419 -0.00004 0.00000 -0.00654 -0.00654 4.40765 R6 4.30285 -0.00003 0.00000 -0.00245 -0.00244 4.30041 R7 2.04755 -0.00002 0.00000 -0.00034 -0.00034 2.04720 R8 2.04652 -0.00003 0.00000 -0.00034 -0.00034 2.04619 R9 3.98955 0.00008 0.00000 0.00634 0.00634 3.99589 R10 4.40655 0.00000 0.00000 0.00097 0.00097 4.40752 R11 2.05135 0.00000 0.00000 0.00001 0.00001 2.05137 R12 2.04427 0.00003 0.00000 0.00027 0.00027 2.04454 R13 2.60649 0.00026 0.00000 0.00079 0.00079 2.60727 R14 2.05923 0.00000 0.00000 -0.00004 -0.00004 2.05919 R15 2.66715 -0.00017 0.00000 -0.00067 -0.00067 2.66648 R16 2.05905 0.00000 0.00000 0.00014 0.00014 2.05919 R17 2.60777 -0.00004 0.00000 -0.00027 -0.00027 2.60750 R18 2.05171 -0.00002 0.00000 -0.00033 -0.00033 2.05138 R19 2.04475 -0.00002 0.00000 -0.00019 -0.00019 2.04457 A1 1.99292 0.00001 0.00000 0.00023 0.00023 1.99315 A2 2.11118 0.00001 0.00000 -0.00079 -0.00079 2.11039 A3 1.56209 0.00001 0.00000 0.00106 0.00106 1.56315 A4 2.10623 -0.00002 0.00000 -0.00070 -0.00070 2.10553 A5 1.57161 -0.00001 0.00000 0.00178 0.00178 1.57340 A6 2.04186 -0.00001 0.00000 0.00287 0.00287 2.04474 A7 1.91716 -0.00001 0.00000 0.00043 0.00043 1.91759 A8 1.72052 0.00001 0.00000 -0.00128 -0.00128 1.71924 A9 2.10523 0.00001 0.00000 0.00052 0.00052 2.10575 A10 2.10971 0.00000 0.00000 0.00025 0.00025 2.10996 A11 1.91849 -0.00001 0.00000 -0.00017 -0.00017 1.91832 A12 1.72146 0.00000 0.00000 0.00181 0.00181 1.72326 A13 1.99258 0.00000 0.00000 0.00079 0.00079 1.99337 A14 1.57360 -0.00001 0.00000 -0.00263 -0.00263 1.57097 A15 2.04479 -0.00002 0.00000 -0.00330 -0.00330 2.04149 A16 1.56579 0.00000 0.00000 -0.00099 -0.00099 1.56480 A17 1.28402 -0.00001 0.00000 -0.00257 -0.00257 1.28146 A18 1.77954 0.00004 0.00000 0.00238 0.00238 1.78191 A19 1.74276 -0.00003 0.00000 0.00078 0.00078 1.74354 A20 1.97936 -0.00003 0.00000 -0.00104 -0.00104 1.97832 A21 2.12497 0.00001 0.00000 0.00054 0.00054 2.12551 A22 2.11195 0.00001 0.00000 -0.00072 -0.00072 2.11123 A23 1.42008 0.00001 0.00000 -0.00122 -0.00122 1.41885 A24 2.09713 0.00001 0.00000 -0.00029 -0.00029 2.09683 A25 2.10674 0.00000 0.00000 0.00007 0.00007 2.10681 A26 2.06530 -0.00001 0.00000 0.00019 0.00019 2.06549 A27 2.06555 -0.00003 0.00000 -0.00013 -0.00013 2.06542 A28 2.10651 0.00005 0.00000 0.00052 0.00053 2.10704 A29 2.09702 -0.00002 0.00000 -0.00031 -0.00032 2.09670 A30 1.74588 -0.00002 0.00000 -0.00125 -0.00125 1.74463 A31 1.78069 0.00001 0.00000 0.00065 0.00065 1.78134 A32 2.12455 0.00003 0.00000 0.00062 0.00062 2.12517 A33 2.11068 -0.00001 0.00000 0.00026 0.00026 2.11094 A34 1.97838 -0.00001 0.00000 0.00032 0.00031 1.97870 D1 -2.71443 0.00000 0.00000 0.00281 0.00281 -2.71162 D2 -0.00467 0.00003 0.00000 0.00725 0.00725 0.00257 D3 1.77822 0.00002 0.00000 0.00600 0.00600 1.78421 D4 1.32111 0.00002 0.00000 0.00530 0.00530 1.32641 D5 0.00313 0.00001 0.00000 -0.00064 -0.00064 0.00249 D6 2.71289 0.00004 0.00000 0.00380 0.00380 2.71669 D7 -1.78741 0.00003 0.00000 0.00255 0.00255 -1.78485 D8 -2.24451 0.00003 0.00000 0.00185 0.00185 -2.24266 D9 1.79074 -0.00002 0.00000 0.00156 0.00156 1.79230 D10 -1.78268 0.00001 0.00000 0.00600 0.00600 -1.77669 D11 0.00020 0.00000 0.00000 0.00475 0.00475 0.00495 D12 -0.45690 0.00000 0.00000 0.00405 0.00405 -0.45285 D13 2.24669 -0.00001 0.00000 0.00162 0.00162 2.24831 D14 -1.32674 0.00003 0.00000 0.00606 0.00606 -1.32068 D15 0.45615 0.00002 0.00000 0.00481 0.00481 0.46096 D16 -0.00095 0.00002 0.00000 0.00411 0.00411 0.00315 D17 1.04951 0.00001 0.00000 -0.00382 -0.00382 1.04568 D18 -3.05488 0.00003 0.00000 -0.00345 -0.00345 -3.05834 D19 -0.94342 0.00000 0.00000 -0.00403 -0.00403 -0.94745 D20 1.23537 0.00001 0.00000 -0.00366 -0.00366 1.23171 D21 -3.08789 0.00002 0.00000 -0.00413 -0.00413 -3.09203 D22 -0.90910 0.00004 0.00000 -0.00376 -0.00376 -0.91286 D23 0.87278 -0.00004 0.00000 0.00175 0.00175 0.87453 D24 0.90876 0.00001 0.00000 -0.00432 -0.00432 0.90444 D25 3.08778 0.00000 0.00000 -0.00428 -0.00428 3.08350 D26 -1.23579 0.00001 0.00000 -0.00371 -0.00371 -1.23950 D27 0.94323 0.00000 0.00000 -0.00367 -0.00367 0.93956 D28 3.05482 0.00001 0.00000 -0.00451 -0.00451 3.05031 D29 -1.04934 0.00000 0.00000 -0.00447 -0.00447 -1.05381 D30 -1.38295 -0.00005 0.00000 -0.00130 -0.00130 -1.38424 D31 2.14031 -0.00003 0.00000 0.00221 0.00221 2.14252 D32 -1.91959 0.00001 0.00000 0.00083 0.00083 -1.91876 D33 1.03993 0.00003 0.00000 0.00062 0.00062 1.04055 D34 2.73993 0.00001 0.00000 0.00022 0.00022 2.74015 D35 -0.58374 0.00003 0.00000 0.00001 0.00001 -0.58373 D36 0.00854 0.00004 0.00000 0.00402 0.00402 0.01256 D37 2.96805 0.00006 0.00000 0.00382 0.00382 2.97187 D38 -2.96362 -0.00001 0.00000 0.00227 0.00227 -2.96136 D39 -0.00148 0.00000 0.00000 0.00272 0.00272 0.00124 D40 -0.00086 0.00001 0.00000 0.00201 0.00201 0.00115 D41 2.96128 0.00002 0.00000 0.00247 0.00247 2.96375 D42 -1.04139 0.00000 0.00000 0.00092 0.00092 -1.04047 D43 0.58715 -0.00005 0.00000 -0.00263 -0.00263 0.58451 D44 -2.97262 0.00000 0.00000 0.00089 0.00089 -2.97173 D45 1.91753 0.00001 0.00000 0.00140 0.00140 1.91893 D46 -2.73712 -0.00004 0.00000 -0.00215 -0.00215 -2.73927 D47 -0.01370 0.00001 0.00000 0.00137 0.00137 -0.01233 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.008251 0.001800 NO RMS Displacement 0.002458 0.001200 NO Predicted change in Energy=-1.525859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331620 -0.905205 -0.239372 2 1 0 -1.755268 -1.541927 0.527097 3 1 0 -1.097645 -1.418841 -1.164034 4 6 0 -1.546035 0.459732 -0.226873 5 1 0 -1.485716 1.036665 -1.141816 6 1 0 -2.140461 0.921994 0.551213 7 6 0 0.603905 -1.335482 0.495842 8 1 0 0.248397 -1.021879 1.472395 9 1 0 0.655500 -2.410280 0.383115 10 6 0 1.353582 -0.500704 -0.307107 11 1 0 2.001635 -0.918835 -1.076904 12 6 0 1.135591 0.893378 -0.299563 13 1 0 1.622957 1.497285 -1.064522 14 6 0 0.169177 1.451409 0.511962 15 1 0 -0.070164 1.034479 1.485253 16 1 0 -0.109812 2.491807 0.410344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082759 0.000000 3 H 1.083312 1.818665 0.000000 4 C 1.381732 2.149160 2.146710 0.000000 5 H 2.146861 3.083353 2.486082 1.083334 0.000000 6 H 2.148931 2.493965 3.083674 1.082795 1.818843 7 C 2.114695 2.368395 2.378531 2.892637 3.560269 8 H 2.332426 2.275679 2.986665 2.881435 3.752180 9 H 2.569316 2.566432 2.539712 3.668216 4.334933 10 C 2.716343 3.383045 2.754236 3.055594 3.334944 11 H 3.436893 4.132237 3.140563 3.899867 3.998726 12 C 3.053793 3.869256 3.328815 2.717435 2.757022 13 H 3.896454 4.814817 3.989407 3.438122 3.143563 14 C 2.893186 3.558621 3.556984 2.114534 2.376061 15 H 2.885824 3.224207 3.754094 2.332360 2.984172 16 H 3.668057 4.358001 4.329856 2.568679 2.533723 6 7 8 9 10 6 H 0.000000 7 C 3.553984 0.000000 8 H 3.214632 1.085536 0.000000 9 H 4.353126 1.081924 1.811055 0.000000 10 C 3.868995 1.379710 2.158631 2.147139 0.000000 11 H 4.816262 2.144942 3.095705 2.483575 1.089676 12 C 3.384842 2.425525 2.755931 3.407446 1.411042 13 H 4.135804 3.390836 3.830346 4.277930 2.153648 14 C 2.369863 2.820640 2.654404 3.894323 2.425785 15 H 2.274030 2.655187 2.080927 3.688856 2.756156 16 H 2.570543 3.894206 3.688124 4.961542 3.407548 11 12 13 14 15 11 H 0.000000 12 C 2.153696 0.000000 13 H 2.445646 1.089676 0.000000 14 C 3.391232 1.379828 2.144967 0.000000 15 H 3.830462 2.158546 3.095513 1.085546 0.000000 16 H 4.278154 2.147085 2.483304 1.081938 1.811299 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 -1.454212 -0.694129 -0.255879 2 1 0 -1.980846 -1.254181 0.506594 3 1 0 -1.287766 -1.243182 -1.174792 4 6 0 -1.458609 0.687591 -0.252139 5 1 0 -1.297985 1.242870 -1.168369 6 1 0 -1.986968 1.239763 0.514926 7 6 0 0.382473 -1.409112 0.510491 8 1 0 0.064735 -1.038952 1.480240 9 1 0 0.271558 -2.479943 0.402886 10 6 0 1.261968 -0.703122 -0.284283 11 1 0 1.849918 -1.219780 -1.042420 12 6 0 1.258543 0.707915 -0.285669 13 1 0 1.843131 1.225854 -1.045530 14 6 0 0.376655 1.411521 0.508773 15 1 0 0.062613 1.041974 1.479969 16 1 0 0.260712 2.481586 0.398730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992015 3.8664198 2.4556367 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 144.0480183812 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000307 0.000099 0.007519 Ang= 0.86 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) = 0.112860618668 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 0.000010126 -0.000054235 0.000012939 2 1 -0.000006941 -0.000000697 0.000023667 3 1 0.000005456 -0.000020064 -0.000006994 4 6 0.000012393 0.000058051 -0.000028395 5 1 0.000000527 0.000001337 -0.000003046 6 1 -0.000014560 0.000007777 -0.000010315 7 6 -0.000065019 -0.000049258 0.000029180 8 1 0.000030665 0.000014040 0.000023736 9 1 -0.000004604 0.000000406 -0.000021836 10 6 0.000022030 0.000012274 -0.000037477 11 1 0.000001622 -0.000000048 -0.000002088 12 6 -0.000027685 0.000069913 0.000015913 13 1 0.000010784 0.000002122 0.000004822 14 6 0.000027336 -0.000031407 -0.000012670 15 1 0.000007074 -0.000002353 0.000005627 16 1 -0.000009205 -0.000007858 0.000006938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069913 RMS 0.000024580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061673 RMS 0.000012760 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08616 0.00233 0.00556 0.00789 0.00862 Eigenvalues --- 0.01166 0.01330 0.01501 0.01615 0.01871 Eigenvalues --- 0.02068 0.02303 0.02584 0.02682 0.03113 Eigenvalues --- 0.03331 0.04028 0.04360 0.04834 0.05420 Eigenvalues --- 0.05816 0.06223 0.06477 0.08041 0.09303 Eigenvalues --- 0.10751 0.10986 0.12095 0.21786 0.22660 Eigenvalues --- 0.25070 0.26076 0.26424 0.27099 0.27271 Eigenvalues --- 0.27354 0.27681 0.27911 0.40046 0.61329 Eigenvalues --- 0.62725 0.69319 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 -0.54657 -0.51160 0.22317 0.19846 -0.18852 A23 D34 D1 D6 R15 1 -0.17477 -0.16354 0.15432 -0.14748 -0.13819 RFO step: Lambda0=7.600663515D-09 Lambda=-5.55610074D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127197 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04612 0.00002 0.00000 0.00003 0.00003 2.04615 R2 2.04716 0.00002 0.00000 0.00000 0.00000 2.04716 R3 2.61110 0.00006 0.00000 0.00002 0.00002 2.61111 R4 3.99619 -0.00003 0.00000 0.00055 0.00055 3.99674 R5 4.40765 0.00001 0.00000 0.00151 0.00151 4.40915 R6 4.30041 0.00001 0.00000 0.00125 0.00125 4.30166 R7 2.04720 0.00000 0.00000 0.00003 0.00003 2.04723 R8 2.04619 0.00000 0.00000 0.00003 0.00003 2.04622 R9 3.99589 0.00000 0.00000 -0.00023 -0.00023 3.99566 R10 4.40752 0.00000 0.00000 0.00054 0.00054 4.40806 R11 2.05137 0.00001 0.00000 0.00005 0.00005 2.05141 R12 2.04454 0.00000 0.00000 -0.00004 -0.00004 2.04450 R13 2.60727 0.00006 0.00000 0.00001 0.00001 2.60729 R14 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R15 2.66648 0.00004 0.00000 0.00015 0.00015 2.66663 R16 2.05919 0.00000 0.00000 -0.00003 -0.00003 2.05916 R17 2.60750 -0.00003 0.00000 -0.00004 -0.00004 2.60745 R18 2.05138 0.00000 0.00000 0.00003 0.00003 2.05142 R19 2.04457 -0.00001 0.00000 0.00000 0.00000 2.04456 A1 1.99315 0.00000 0.00000 0.00003 0.00003 1.99317 A2 2.11039 0.00000 0.00000 -0.00008 -0.00008 2.11031 A3 1.56315 0.00000 0.00000 0.00062 0.00062 1.56377 A4 2.10553 0.00000 0.00000 0.00020 0.00019 2.10572 A5 1.57340 0.00000 0.00000 -0.00101 -0.00101 1.57239 A6 2.04474 0.00000 0.00000 -0.00135 -0.00135 2.04339 A7 1.91759 0.00000 0.00000 0.00002 0.00002 1.91761 A8 1.71924 0.00000 0.00000 0.00092 0.00092 1.72015 A9 2.10575 0.00001 0.00000 -0.00004 -0.00004 2.10571 A10 2.10996 -0.00001 0.00000 0.00009 0.00009 2.11005 A11 1.91832 0.00000 0.00000 -0.00016 -0.00016 1.91815 A12 1.72326 -0.00001 0.00000 -0.00122 -0.00122 1.72204 A13 1.99337 0.00000 0.00000 -0.00010 -0.00010 1.99326 A14 1.57097 0.00000 0.00000 0.00080 0.00080 1.57177 A15 2.04149 0.00000 0.00000 0.00102 0.00102 2.04251 A16 1.56480 0.00000 0.00000 -0.00050 -0.00050 1.56430 A17 1.28146 0.00001 0.00000 0.00052 0.00052 1.28198 A18 1.78191 -0.00001 0.00000 -0.00081 -0.00081 1.78110 A19 1.74354 -0.00001 0.00000 0.00011 0.00011 1.74365 A20 1.97832 0.00001 0.00000 0.00028 0.00028 1.97860 A21 2.12551 -0.00002 0.00000 -0.00026 -0.00026 2.12525 A22 2.11123 0.00001 0.00000 0.00005 0.00005 2.11127 A23 1.41885 -0.00002 0.00000 0.00026 0.00026 1.41911 A24 2.09683 0.00000 0.00000 0.00005 0.00005 2.09689 A25 2.10681 0.00000 0.00000 -0.00002 -0.00002 2.10679 A26 2.06549 0.00000 0.00000 -0.00004 -0.00003 2.06546 A27 2.06542 0.00000 0.00000 0.00008 0.00008 2.06549 A28 2.10704 0.00000 0.00000 -0.00023 -0.00023 2.10680 A29 2.09670 0.00000 0.00000 0.00016 0.00016 2.09686 A30 1.74463 0.00001 0.00000 -0.00021 -0.00021 1.74442 A31 1.78134 -0.00001 0.00000 -0.00002 -0.00002 1.78132 A32 2.12517 0.00000 0.00000 -0.00010 -0.00010 2.12507 A33 2.11094 0.00000 0.00000 0.00010 0.00010 2.11104 A34 1.97870 0.00000 0.00000 -0.00005 -0.00006 1.97864 D1 -2.71162 0.00000 0.00000 -0.00118 -0.00118 -2.71280 D2 0.00257 -0.00001 0.00000 -0.00135 -0.00135 0.00122 D3 1.78421 -0.00001 0.00000 -0.00205 -0.00205 1.78216 D4 1.32641 0.00000 0.00000 -0.00144 -0.00144 1.32497 D5 0.00249 0.00000 0.00000 -0.00078 -0.00078 0.00172 D6 2.71669 0.00000 0.00000 -0.00095 -0.00095 2.71574 D7 -1.78485 0.00000 0.00000 -0.00166 -0.00166 -1.78651 D8 -2.24266 0.00000 0.00000 -0.00105 -0.00105 -2.24370 D9 1.79230 0.00000 0.00000 -0.00194 -0.00194 1.79036 D10 -1.77669 0.00000 0.00000 -0.00211 -0.00211 -1.77880 D11 0.00495 -0.00001 0.00000 -0.00282 -0.00282 0.00214 D12 -0.45285 0.00000 0.00000 -0.00221 -0.00221 -0.45506 D13 2.24831 0.00000 0.00000 -0.00165 -0.00165 2.24665 D14 -1.32068 0.00000 0.00000 -0.00183 -0.00183 -1.32251 D15 0.46096 -0.00001 0.00000 -0.00253 -0.00253 0.45843 D16 0.00315 0.00000 0.00000 -0.00192 -0.00192 0.00123 D17 1.04568 0.00001 0.00000 0.00217 0.00217 1.04786 D18 -3.05834 0.00001 0.00000 0.00197 0.00197 -3.05636 D19 -0.94745 0.00001 0.00000 0.00214 0.00214 -0.94531 D20 1.23171 0.00001 0.00000 0.00194 0.00194 1.23365 D21 -3.09203 0.00001 0.00000 0.00236 0.00236 -3.08967 D22 -0.91286 0.00001 0.00000 0.00216 0.00216 -0.91070 D23 0.87453 -0.00001 0.00000 -0.00185 -0.00185 0.87268 D24 0.90444 0.00002 0.00000 0.00259 0.00259 0.90703 D25 3.08350 0.00002 0.00000 0.00261 0.00261 3.08611 D26 -1.23950 0.00001 0.00000 0.00233 0.00233 -1.23717 D27 0.93956 0.00001 0.00000 0.00235 0.00235 0.94191 D28 3.05031 0.00002 0.00000 0.00244 0.00244 3.05275 D29 -1.05381 0.00001 0.00000 0.00245 0.00245 -1.05136 D30 -1.38424 0.00001 0.00000 -0.00006 -0.00006 -1.38430 D31 2.14252 0.00001 0.00000 -0.00025 -0.00025 2.14228 D32 -1.91876 0.00001 0.00000 0.00034 0.00034 -1.91842 D33 1.04055 0.00001 0.00000 0.00036 0.00036 1.04090 D34 2.74015 -0.00001 0.00000 -0.00032 -0.00032 2.73983 D35 -0.58373 0.00000 0.00000 -0.00030 -0.00030 -0.58404 D36 0.01256 -0.00001 0.00000 -0.00057 -0.00057 0.01199 D37 2.97187 0.00000 0.00000 -0.00055 -0.00055 2.97131 D38 -2.96136 -0.00001 0.00000 -0.00114 -0.00114 -2.96250 D39 0.00124 -0.00001 0.00000 -0.00111 -0.00111 0.00013 D40 0.00115 0.00000 0.00000 -0.00111 -0.00111 0.00004 D41 2.96375 0.00000 0.00000 -0.00109 -0.00109 2.96266 D42 -1.04047 0.00000 0.00000 -0.00006 -0.00006 -1.04053 D43 0.58451 0.00001 0.00000 0.00025 0.00025 0.58477 D44 -2.97173 0.00001 0.00000 0.00008 0.00008 -2.97166 D45 1.91893 0.00000 0.00000 -0.00005 -0.00005 1.91888 D46 -2.73927 0.00000 0.00000 0.00027 0.00027 -2.73901 D47 -0.01233 0.00000 0.00000 0.00009 0.00009 -0.01224 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004469 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-2.740028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332048 -0.905276 -0.238468 2 1 0 -1.755854 -1.540521 0.529160 3 1 0 -1.098288 -1.420590 -1.162251 4 6 0 -1.545685 0.459809 -0.227994 5 1 0 -1.484250 1.035441 -1.143700 6 1 0 -2.140627 0.923539 0.548848 7 6 0 0.604282 -1.335531 0.495474 8 1 0 0.249913 -1.022248 1.472570 9 1 0 0.655251 -2.410241 0.381834 10 6 0 1.353439 -0.500405 -0.307611 11 1 0 2.000876 -0.918143 -1.078133 12 6 0 1.135584 0.893771 -0.299138 13 1 0 1.623243 1.498236 -1.063449 14 6 0 0.168903 1.451021 0.512565 15 1 0 -0.070476 1.033277 1.485518 16 1 0 -0.110242 2.491458 0.411805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082774 0.000000 3 H 1.083313 1.818693 0.000000 4 C 1.381741 2.149133 2.146835 0.000000 5 H 2.146856 3.083473 2.486242 1.083348 0.000000 6 H 2.149007 2.493999 3.083711 1.082813 1.818810 7 C 2.114985 2.369261 2.377821 2.892924 3.559545 8 H 2.333224 2.276342 2.986403 2.883155 3.753169 9 H 2.568862 2.567401 2.537421 3.667860 4.333295 10 C 2.716715 3.383745 2.754653 3.055040 3.333218 11 H 3.437090 4.133251 3.140756 3.898664 3.995860 12 C 3.054416 3.869401 3.330377 2.717092 2.756244 13 H 3.897589 4.815469 3.991996 3.437792 3.142790 14 C 2.892929 3.557287 3.557658 2.114413 2.376728 15 H 2.884732 3.221732 3.753470 2.332644 2.985221 16 H 3.667897 4.356451 4.331051 2.568548 2.535247 6 7 8 9 10 6 H 0.000000 7 C 3.555386 0.000000 8 H 3.217768 1.085560 0.000000 9 H 4.354184 1.081903 1.811223 0.000000 10 C 3.869061 1.379716 2.158503 2.147155 0.000000 11 H 4.815694 2.144977 3.095609 2.483660 1.089671 12 C 3.384305 2.425588 2.755811 3.407482 1.411120 13 H 4.134790 3.390982 3.830178 4.278089 2.153753 14 C 2.369279 2.820411 2.654286 3.893966 2.425671 15 H 2.274844 2.654569 2.080385 3.688173 2.755908 16 H 2.568971 3.894020 3.687963 4.961203 3.407516 11 12 13 14 15 11 H 0.000000 12 C 2.153740 0.000000 13 H 2.445754 1.089660 0.000000 14 C 3.391074 1.379805 2.145030 0.000000 15 H 3.830254 2.158481 3.095497 1.085564 0.000000 16 H 4.278097 2.147121 2.483512 1.081936 1.811280 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 -1.455337 -0.692760 -0.254851 2 1 0 -1.982407 -1.250786 0.508828 3 1 0 -1.289967 -1.243626 -1.172874 4 6 0 -1.457578 0.688977 -0.253172 5 1 0 -1.295566 1.242608 -1.170172 6 1 0 -1.985618 1.243208 0.512653 7 6 0 0.381525 -1.409602 0.510158 8 1 0 0.065281 -1.039589 1.480478 9 1 0 0.268976 -2.480152 0.401676 10 6 0 1.261188 -0.704068 -0.284845 11 1 0 1.848050 -1.220842 -1.043740 12 6 0 1.259263 0.707051 -0.285350 13 1 0 1.844665 1.224909 -1.044617 14 6 0 0.377724 1.410806 0.509306 15 1 0 0.063234 1.040795 1.480201 16 1 0 0.262648 2.481046 0.400088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992827 3.8662086 2.4557221 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 144.0476659478 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000026 0.000462 Ang= -0.05 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) = 0.112860283366 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.000024907 -0.000018018 0.000019080 2 1 0.000009065 0.000004449 0.000016361 3 1 -0.000009603 -0.000006353 -0.000010183 4 6 -0.000008276 0.000029816 -0.000011864 5 1 0.000007678 0.000000178 0.000005030 6 1 -0.000011496 -0.000002515 -0.000010493 7 6 -0.000055126 -0.000029030 0.000009077 8 1 -0.000002353 -0.000001959 -0.000002715 9 1 0.000015914 -0.000006651 0.000001309 10 6 0.000020363 0.000043972 -0.000026340 11 1 0.000002919 0.000000795 0.000001620 12 6 -0.000010098 -0.000008515 0.000007777 13 1 -0.000001750 -0.000001756 -0.000002845 14 6 0.000030880 0.000002368 0.000003295 15 1 -0.000009118 -0.000001685 -0.000001067 16 1 -0.000003905 -0.000005096 0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055126 RMS 0.000015832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042717 RMS 0.000006629 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08594 0.00118 0.00579 0.00736 0.00827 Eigenvalues --- 0.01168 0.01329 0.01514 0.01615 0.01874 Eigenvalues --- 0.02062 0.02341 0.02575 0.02683 0.03097 Eigenvalues --- 0.03317 0.04025 0.04360 0.04838 0.05420 Eigenvalues --- 0.05812 0.06233 0.06476 0.08034 0.09317 Eigenvalues --- 0.10752 0.10986 0.12097 0.21786 0.22659 Eigenvalues --- 0.25070 0.26076 0.26425 0.27099 0.27269 Eigenvalues --- 0.27353 0.27679 0.27905 0.40076 0.61271 Eigenvalues --- 0.62723 0.69293 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 -0.54413 -0.51448 0.22247 0.19746 -0.18921 A23 D34 D1 D6 R15 1 -0.17462 -0.16376 0.15354 -0.14771 -0.13769 RFO step: Lambda0=1.346093972D-09 Lambda=-2.48225757D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122369 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04615 0.00001 0.00000 0.00002 0.00002 2.04617 R2 2.04716 0.00001 0.00000 0.00002 0.00002 2.04718 R3 2.61111 0.00003 0.00000 -0.00002 -0.00002 2.61109 R4 3.99674 -0.00001 0.00000 0.00034 0.00034 3.99708 R5 4.40915 0.00000 0.00000 -0.00114 -0.00115 4.40801 R6 4.30166 -0.00001 0.00000 -0.00309 -0.00309 4.29857 R7 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R8 2.04622 0.00000 0.00000 0.00001 0.00001 2.04623 R9 3.99566 0.00001 0.00000 -0.00027 -0.00027 3.99539 R10 4.40806 0.00000 0.00000 0.00029 0.00029 4.40835 R11 2.05141 0.00000 0.00000 -0.00004 -0.00004 2.05137 R12 2.04450 0.00001 0.00000 0.00003 0.00003 2.04453 R13 2.60729 0.00004 0.00000 -0.00002 -0.00002 2.60727 R14 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R15 2.66663 -0.00001 0.00000 -0.00002 -0.00002 2.66661 R16 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R17 2.60745 -0.00001 0.00000 -0.00005 -0.00005 2.60740 R18 2.05142 0.00000 0.00000 0.00003 0.00003 2.05145 R19 2.04456 0.00000 0.00000 0.00000 0.00000 2.04456 A1 1.99317 0.00000 0.00000 0.00010 0.00010 1.99327 A2 2.11031 0.00000 0.00000 -0.00011 -0.00011 2.11020 A3 1.56377 0.00000 0.00000 0.00003 0.00003 1.56381 A4 2.10572 0.00000 0.00000 0.00003 0.00003 2.10576 A5 1.57239 0.00000 0.00000 -0.00054 -0.00054 1.57185 A6 2.04339 0.00000 0.00000 -0.00071 -0.00071 2.04267 A7 1.91761 0.00000 0.00000 0.00042 0.00042 1.91803 A8 1.72015 0.00000 0.00000 0.00140 0.00139 1.72155 A9 2.10571 0.00000 0.00000 -0.00005 -0.00005 2.10566 A10 2.11005 0.00000 0.00000 0.00006 0.00006 2.11011 A11 1.91815 -0.00001 0.00000 -0.00033 -0.00033 1.91782 A12 1.72204 0.00000 0.00000 -0.00121 -0.00122 1.72083 A13 1.99326 0.00000 0.00000 -0.00012 -0.00012 1.99314 A14 1.57177 0.00000 0.00000 0.00086 0.00086 1.57262 A15 2.04251 0.00000 0.00000 0.00106 0.00106 2.04357 A16 1.56430 0.00001 0.00000 -0.00025 -0.00025 1.56405 A17 1.28198 0.00000 0.00000 0.00060 0.00060 1.28258 A18 1.78110 0.00001 0.00000 0.00050 0.00050 1.78161 A19 1.74365 0.00000 0.00000 0.00039 0.00039 1.74404 A20 1.97860 0.00000 0.00000 0.00004 0.00004 1.97864 A21 2.12525 -0.00001 0.00000 0.00004 0.00004 2.12528 A22 2.11127 0.00000 0.00000 -0.00014 -0.00014 2.11114 A23 1.41911 0.00000 0.00000 0.00161 0.00161 1.42073 A24 2.09689 0.00000 0.00000 -0.00004 -0.00004 2.09685 A25 2.10679 0.00000 0.00000 0.00010 0.00010 2.10689 A26 2.06546 0.00000 0.00000 -0.00004 -0.00004 2.06541 A27 2.06549 -0.00001 0.00000 -0.00006 -0.00006 2.06544 A28 2.10680 0.00001 0.00000 0.00006 0.00006 2.10687 A29 2.09686 0.00000 0.00000 -0.00002 -0.00002 2.09684 A30 1.74442 0.00000 0.00000 -0.00027 -0.00027 1.74414 A31 1.78132 0.00000 0.00000 -0.00016 -0.00016 1.78116 A32 2.12507 0.00001 0.00000 0.00009 0.00009 2.12516 A33 2.11104 0.00000 0.00000 0.00007 0.00007 2.11111 A34 1.97864 0.00000 0.00000 -0.00009 -0.00009 1.97855 D1 -2.71280 0.00000 0.00000 -0.00175 -0.00175 -2.71455 D2 0.00122 0.00000 0.00000 -0.00207 -0.00207 -0.00085 D3 1.78216 0.00000 0.00000 -0.00258 -0.00259 1.77957 D4 1.32497 0.00000 0.00000 -0.00207 -0.00207 1.32289 D5 0.00172 -0.00001 0.00000 -0.00165 -0.00165 0.00006 D6 2.71574 -0.00001 0.00000 -0.00197 -0.00197 2.71377 D7 -1.78651 0.00000 0.00000 -0.00248 -0.00248 -1.78899 D8 -2.24370 0.00000 0.00000 -0.00197 -0.00197 -2.24567 D9 1.79036 0.00000 0.00000 -0.00203 -0.00203 1.78833 D10 -1.77880 0.00000 0.00000 -0.00235 -0.00235 -1.78115 D11 0.00214 0.00000 0.00000 -0.00286 -0.00286 -0.00073 D12 -0.45506 0.00000 0.00000 -0.00235 -0.00235 -0.45741 D13 2.24665 0.00000 0.00000 -0.00136 -0.00136 2.24530 D14 -1.32251 0.00000 0.00000 -0.00168 -0.00168 -1.32418 D15 0.45843 0.00000 0.00000 -0.00219 -0.00219 0.45624 D16 0.00123 0.00000 0.00000 -0.00168 -0.00168 -0.00044 D17 1.04786 0.00000 0.00000 0.00248 0.00248 1.05034 D18 -3.05636 0.00001 0.00000 0.00267 0.00267 -3.05369 D19 -0.94531 0.00000 0.00000 0.00238 0.00238 -0.94294 D20 1.23365 0.00000 0.00000 0.00256 0.00256 1.23621 D21 -3.08967 0.00001 0.00000 0.00247 0.00247 -3.08720 D22 -0.91070 0.00001 0.00000 0.00266 0.00266 -0.90805 D23 0.87268 0.00000 0.00000 -0.00186 -0.00186 0.87082 D24 0.90703 0.00000 0.00000 0.00236 0.00236 0.90939 D25 3.08611 0.00000 0.00000 0.00227 0.00227 3.08839 D26 -1.23717 0.00000 0.00000 0.00212 0.00212 -1.23505 D27 0.94191 0.00000 0.00000 0.00203 0.00203 0.94395 D28 3.05275 0.00000 0.00000 0.00224 0.00224 3.05499 D29 -1.05136 0.00000 0.00000 0.00216 0.00216 -1.04919 D30 -1.38430 -0.00001 0.00000 -0.00082 -0.00082 -1.38512 D31 2.14228 0.00000 0.00000 -0.00062 -0.00062 2.14166 D32 -1.91842 0.00000 0.00000 -0.00089 -0.00089 -1.91931 D33 1.04090 0.00000 0.00000 -0.00079 -0.00079 1.04012 D34 2.73983 0.00000 0.00000 -0.00022 -0.00022 2.73960 D35 -0.58404 0.00000 0.00000 -0.00012 -0.00012 -0.58416 D36 0.01199 0.00001 0.00000 -0.00004 -0.00004 0.01195 D37 2.97131 0.00001 0.00000 0.00006 0.00006 2.97137 D38 -2.96250 0.00000 0.00000 0.00005 0.00005 -2.96245 D39 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D40 0.00004 0.00000 0.00000 0.00015 0.00015 0.00019 D41 2.96266 0.00000 0.00000 0.00009 0.00009 2.96275 D42 -1.04053 0.00000 0.00000 -0.00050 -0.00050 -1.04103 D43 0.58477 -0.00001 0.00000 -0.00032 -0.00032 0.58445 D44 -2.97166 0.00000 0.00000 -0.00014 -0.00014 -2.97180 D45 1.91888 0.00000 0.00000 -0.00056 -0.00056 1.91832 D46 -2.73901 -0.00001 0.00000 -0.00038 -0.00038 -2.73939 D47 -0.01224 0.00000 0.00000 -0.00020 -0.00020 -0.01244 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004759 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.234464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332426 -0.905081 -0.237442 2 1 0 -1.755825 -1.538806 0.531678 3 1 0 -1.099712 -1.422010 -1.160597 4 6 0 -1.545420 0.460108 -0.228955 5 1 0 -1.483011 1.034442 -1.145411 6 1 0 -2.140963 0.925187 0.546627 7 6 0 0.604641 -1.335915 0.494731 8 1 0 0.250248 -1.023339 1.472022 9 1 0 0.656036 -2.410549 0.380431 10 6 0 1.353591 -0.500158 -0.307874 11 1 0 2.001223 -0.917349 -1.078538 12 6 0 1.135465 0.893963 -0.298742 13 1 0 1.623025 1.498837 -1.062803 14 6 0 0.168682 1.450705 0.513139 15 1 0 -0.070959 1.032392 1.485803 16 1 0 -0.110573 2.491170 0.412963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083322 1.818769 0.000000 4 C 1.381730 2.149068 2.146853 0.000000 5 H 2.146818 3.083611 2.486222 1.083349 0.000000 6 H 2.149041 2.493956 3.083528 1.082819 1.818744 7 C 2.115165 2.369458 2.377466 2.893472 3.559065 8 H 2.332618 2.274705 2.985300 2.884157 3.753612 9 H 2.569471 2.569025 2.536657 3.668574 4.332629 10 C 2.717280 3.384096 2.756019 3.054931 3.332082 11 H 3.438140 4.134539 3.142804 3.898443 3.994226 12 C 3.054636 3.868788 3.332048 2.716661 2.755540 13 H 3.898041 4.815213 3.994271 3.437048 3.141646 14 C 2.892477 3.555453 3.558470 2.114268 2.377426 15 H 2.883517 3.218725 3.753113 2.332797 2.986165 16 H 3.667489 4.354499 4.332144 2.568279 2.536567 6 7 8 9 10 6 H 0.000000 7 C 3.557192 0.000000 8 H 3.220403 1.085539 0.000000 9 H 4.356370 1.081917 1.811239 0.000000 10 C 3.869585 1.379707 2.158498 2.147077 0.000000 11 H 4.815995 2.144951 3.095562 2.483498 1.089678 12 C 3.383874 2.425640 2.755951 3.407481 1.411112 13 H 4.133635 3.390993 3.830304 4.278001 2.153716 14 C 2.368913 2.820576 2.654619 3.894150 2.425683 15 H 2.275623 2.654719 2.080720 3.688389 2.755962 16 H 2.567616 3.894201 3.688302 4.961411 3.407555 11 12 13 14 15 11 H 0.000000 12 C 2.153711 0.000000 13 H 2.445657 1.089668 0.000000 14 C 3.391065 1.379776 2.145000 0.000000 15 H 3.830310 2.158523 3.095569 1.085582 0.000000 16 H 4.278115 2.147139 2.483541 1.081937 1.811240 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 -1.454520 -0.695013 -0.253835 2 1 0 -1.980028 -1.252484 0.511338 3 1 0 -1.289494 -1.247036 -1.171236 4 6 0 -1.458441 0.686711 -0.254143 5 1 0 -1.296594 1.239176 -1.171876 6 1 0 -1.987800 1.241460 0.510402 7 6 0 0.384227 -1.409408 0.509430 8 1 0 0.067214 -1.040623 1.479943 9 1 0 0.273948 -2.480143 0.400300 10 6 0 1.262571 -0.701719 -0.285101 11 1 0 1.850594 -1.216985 -1.044132 12 6 0 1.257951 0.709385 -0.284960 13 1 0 1.842430 1.228658 -1.043982 14 6 0 0.375027 1.411153 0.509867 15 1 0 0.060827 1.040087 1.480473 16 1 0 0.258012 2.481243 0.401225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991964 3.8661449 2.4555658 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 144.0466481538 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000002 -0.000856 Ang= -0.10 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) = 0.112860213942 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 0.000000742 -0.000036453 -0.000012760 2 1 -0.000005534 -0.000000156 -0.000001462 3 1 0.000009041 -0.000002046 0.000002948 4 6 -0.000016621 0.000018983 0.000003587 5 1 0.000008562 0.000002607 0.000004179 6 1 0.000006070 -0.000001616 0.000002239 7 6 -0.000015837 -0.000012852 0.000025941 8 1 0.000004997 0.000000749 0.000009306 9 1 -0.000006966 0.000000731 -0.000000698 10 6 0.000008161 0.000020408 -0.000028847 11 1 -0.000002200 0.000000136 -0.000002610 12 6 0.000008942 0.000000472 -0.000003277 13 1 0.000002261 0.000000892 0.000001357 14 6 -0.000005601 0.000010530 0.000009427 15 1 -0.000000244 -0.000001489 -0.000007906 16 1 0.000004225 -0.000000899 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036453 RMS 0.000010610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035569 RMS 0.000005568 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08582 0.00153 0.00565 0.00692 0.00818 Eigenvalues --- 0.01161 0.01319 0.01549 0.01613 0.01868 Eigenvalues --- 0.02057 0.02370 0.02557 0.02685 0.03077 Eigenvalues --- 0.03305 0.04025 0.04362 0.04836 0.05419 Eigenvalues --- 0.05814 0.06238 0.06476 0.08029 0.09328 Eigenvalues --- 0.10752 0.10985 0.12099 0.21787 0.22660 Eigenvalues --- 0.25071 0.26076 0.26426 0.27099 0.27269 Eigenvalues --- 0.27353 0.27679 0.27902 0.40113 0.61242 Eigenvalues --- 0.62722 0.69279 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 D35 1 -0.54024 -0.51919 0.22036 0.19506 -0.18962 A23 D34 D1 D6 R15 1 -0.17402 -0.16396 0.15212 -0.14820 -0.13782 RFO step: Lambda0=6.362305197D-10 Lambda=-8.11523114D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036515 RMS(Int)= 0.00000010 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 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R2 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R3 2.61109 0.00003 0.00000 0.00006 0.00006 2.61115 R4 3.99708 -0.00001 0.00000 -0.00093 -0.00093 3.99615 R5 4.40801 0.00000 0.00000 0.00052 0.00052 4.40853 R6 4.29857 0.00001 0.00000 0.00151 0.00151 4.30007 R7 2.04723 0.00000 0.00000 -0.00004 -0.00004 2.04719 R8 2.04623 0.00000 0.00000 -0.00005 -0.00005 2.04619 R9 3.99539 0.00000 0.00000 0.00097 0.00097 3.99636 R10 4.40835 0.00000 0.00000 -0.00004 -0.00004 4.40830 R11 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R12 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R13 2.60727 0.00004 0.00000 0.00013 0.00013 2.60740 R14 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R15 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66660 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60740 0.00001 0.00000 -0.00002 -0.00002 2.60738 R18 2.05145 0.00000 0.00000 -0.00005 -0.00005 2.05140 R19 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04453 A1 1.99327 0.00000 0.00000 -0.00003 -0.00003 1.99325 A2 2.11020 0.00000 0.00000 -0.00010 -0.00010 2.11010 A3 1.56381 0.00000 0.00000 0.00030 0.00030 1.56410 A4 2.10576 0.00000 0.00000 0.00000 0.00000 2.10575 A5 1.57185 0.00000 0.00000 0.00020 0.00020 1.57205 A6 2.04267 0.00000 0.00000 0.00023 0.00023 2.04290 A7 1.91803 -0.00001 0.00000 -0.00016 -0.00016 1.91786 A8 1.72155 0.00000 0.00000 -0.00038 -0.00038 1.72117 A9 2.10566 0.00000 0.00000 0.00009 0.00009 2.10575 A10 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A11 1.91782 0.00000 0.00000 0.00011 0.00011 1.91793 A12 1.72083 0.00000 0.00000 0.00025 0.00025 1.72108 A13 1.99314 0.00000 0.00000 0.00013 0.00013 1.99327 A14 1.57262 -0.00001 0.00000 -0.00060 -0.00060 1.57203 A15 2.04357 -0.00001 0.00000 -0.00064 -0.00064 2.04294 A16 1.56405 0.00000 0.00000 -0.00010 -0.00010 1.56395 A17 1.28258 0.00000 0.00000 -0.00022 -0.00022 1.28236 A18 1.78161 -0.00001 0.00000 -0.00037 -0.00037 1.78124 A19 1.74404 0.00000 0.00000 -0.00002 -0.00002 1.74402 A20 1.97864 0.00000 0.00000 -0.00001 -0.00001 1.97862 A21 2.12528 0.00000 0.00000 -0.00008 -0.00008 2.12521 A22 2.11114 0.00000 0.00000 -0.00003 -0.00003 2.11111 A23 1.42073 -0.00001 0.00000 -0.00084 -0.00084 1.41989 A24 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A25 2.10689 0.00000 0.00000 -0.00004 -0.00004 2.10685 A26 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A27 2.06544 0.00000 0.00000 0.00003 0.00003 2.06547 A28 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10683 A29 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A30 1.74414 0.00000 0.00000 -0.00019 -0.00019 1.74395 A31 1.78116 0.00001 0.00000 0.00030 0.00030 1.78146 A32 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A33 2.11111 0.00000 0.00000 0.00003 0.00003 2.11113 A34 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 D1 -2.71455 0.00000 0.00000 0.00011 0.00011 -2.71445 D2 -0.00085 0.00000 0.00000 0.00079 0.00079 -0.00006 D3 1.77957 0.00000 0.00000 0.00074 0.00074 1.78032 D4 1.32289 0.00000 0.00000 0.00068 0.00068 1.32357 D5 0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00019 D6 2.71377 0.00000 0.00000 0.00043 0.00043 2.71420 D7 -1.78899 0.00000 0.00000 0.00039 0.00039 -1.78861 D8 -2.24567 0.00001 0.00000 0.00032 0.00032 -2.24535 D9 1.78833 0.00000 0.00000 -0.00011 -0.00011 1.78822 D10 -1.78115 0.00000 0.00000 0.00057 0.00057 -1.78058 D11 -0.00073 0.00000 0.00000 0.00053 0.00053 -0.00020 D12 -0.45741 0.00000 0.00000 0.00046 0.00046 -0.45694 D13 2.24530 0.00000 0.00000 -0.00028 -0.00028 2.24502 D14 -1.32418 0.00000 0.00000 0.00040 0.00040 -1.32378 D15 0.45624 0.00000 0.00000 0.00036 0.00036 0.45660 D16 -0.00044 0.00000 0.00000 0.00029 0.00029 -0.00015 D17 1.05034 0.00000 0.00000 -0.00046 -0.00046 1.04988 D18 -3.05369 0.00000 0.00000 -0.00063 -0.00063 -3.05432 D19 -0.94294 0.00000 0.00000 -0.00043 -0.00043 -0.94337 D20 1.23621 0.00000 0.00000 -0.00060 -0.00060 1.23561 D21 -3.08720 0.00000 0.00000 -0.00047 -0.00047 -3.08767 D22 -0.90805 0.00000 0.00000 -0.00064 -0.00064 -0.90869 D23 0.87082 -0.00001 0.00000 0.00011 0.00011 0.87093 D24 0.90939 0.00000 0.00000 -0.00040 -0.00040 0.90899 D25 3.08839 0.00000 0.00000 -0.00033 -0.00033 3.08805 D26 -1.23505 0.00000 0.00000 -0.00026 -0.00026 -1.23531 D27 0.94395 0.00000 0.00000 -0.00020 -0.00020 0.94375 D28 3.05499 0.00000 0.00000 -0.00039 -0.00039 3.05460 D29 -1.04919 0.00000 0.00000 -0.00033 -0.00033 -1.04953 D30 -1.38512 0.00000 0.00000 0.00019 0.00019 -1.38493 D31 2.14166 0.00000 0.00000 0.00051 0.00051 2.14216 D32 -1.91931 0.00001 0.00000 0.00073 0.00073 -1.91858 D33 1.04012 0.00001 0.00000 0.00071 0.00071 1.04083 D34 2.73960 0.00000 0.00000 -0.00009 -0.00009 2.73951 D35 -0.58416 0.00000 0.00000 -0.00011 -0.00011 -0.58427 D36 0.01195 0.00000 0.00000 0.00025 0.00025 0.01220 D37 2.97137 0.00000 0.00000 0.00023 0.00023 2.97160 D38 -2.96245 0.00000 0.00000 -0.00036 -0.00036 -2.96280 D39 0.00012 0.00000 0.00000 -0.00028 -0.00028 -0.00016 D40 0.00019 0.00000 0.00000 -0.00037 -0.00037 -0.00019 D41 2.96275 0.00000 0.00000 -0.00030 -0.00030 2.96245 D42 -1.04103 0.00000 0.00000 0.00043 0.00043 -1.04060 D43 0.58445 0.00000 0.00000 -0.00025 -0.00025 0.58420 D44 -2.97180 0.00000 0.00000 0.00019 0.00019 -2.97161 D45 1.91832 0.00000 0.00000 0.00051 0.00051 1.91883 D46 -2.73939 0.00000 0.00000 -0.00017 -0.00017 -2.73956 D47 -0.01244 0.00000 0.00000 0.00027 0.00027 -0.01218 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-4.025786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1152 -DE/DX = 0.0 ! ! R5 R(1,8) 2.3326 -DE/DX = 0.0 ! ! R6 R(2,8) 2.2747 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1143 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3328 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3797 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2062 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9058 -DE/DX = 0.0 ! ! A3 A(2,1,7) 89.5995 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6509 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.0604 -DE/DX = 0.0 ! ! A6 A(3,1,8) 117.0366 -DE/DX = 0.0 ! ! A7 A(4,1,7) 109.8948 -DE/DX = 0.0 ! ! A8 A(4,1,8) 98.6374 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.6454 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.9003 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.8831 -DE/DX = 0.0 ! ! A12 A(1,4,15) 98.5961 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.1987 -DE/DX = 0.0 ! ! A14 A(5,4,14) 90.1048 -DE/DX = 0.0 ! ! A15 A(5,4,15) 117.088 -DE/DX = 0.0 ! ! A16 A(6,4,14) 89.6136 -DE/DX = 0.0 ! ! A17 A(6,4,15) 73.4866 -DE/DX = 0.0 ! ! A18 A(1,7,9) 102.0785 -DE/DX = 0.0 ! ! A19 A(1,7,10) 99.926 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3674 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7698 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.9593 -DE/DX = 0.0 ! ! A23 A(2,8,7) 81.4017 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1407 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.7159 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3395 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3407 -DE/DX = 0.0 ! ! A28 A(10,12,14) 120.7145 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1402 -DE/DX = 0.0 ! ! A30 A(4,14,12) 99.9321 -DE/DX = 0.0 ! ! A31 A(4,14,16) 102.053 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7626 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9576 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3625 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5324 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0486 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 101.9621 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) 75.7962 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0037 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.4875 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) -102.5018 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) -128.6677 -DE/DX = 0.0 ! ! D9 D(7,1,4,5) 102.4639 -DE/DX = 0.0 ! ! D10 D(7,1,4,6) -102.0523 -DE/DX = 0.0 ! ! D11 D(7,1,4,14) -0.0416 -DE/DX = 0.0 ! ! D12 D(7,1,4,15) -26.2075 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) 128.6461 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) -75.8701 -DE/DX = 0.0 ! ! D15 D(8,1,4,14) 26.1406 -DE/DX = 0.0 ! ! D16 D(8,1,4,15) -0.0253 -DE/DX = 0.0 ! ! D17 D(2,1,7,9) 60.1801 -DE/DX = 0.0 ! ! D18 D(2,1,7,10) -174.9638 -DE/DX = 0.0 ! ! D19 D(3,1,7,9) -54.0262 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 70.8298 -DE/DX = 0.0 ! ! D21 D(4,1,7,9) -176.8833 -DE/DX = 0.0 ! ! D22 D(4,1,7,10) -52.0272 -DE/DX = 0.0 ! ! D23 D(7,2,8,1) 49.8944 -DE/DX = 0.0 ! ! D24 D(1,4,14,12) 52.1041 -DE/DX = 0.0 ! ! D25 D(1,4,14,16) 176.9515 -DE/DX = 0.0 ! ! D26 D(5,4,14,12) -70.7633 -DE/DX = 0.0 ! ! D27 D(5,4,14,16) 54.0841 -DE/DX = 0.0 ! ! D28 D(6,4,14,12) 175.0382 -DE/DX = 0.0 ! ! D29 D(6,4,14,16) -60.1144 -DE/DX = 0.0 ! ! D30 D(9,7,8,2) -79.3616 -DE/DX = 0.0 ! ! D31 D(10,7,8,2) 122.708 -DE/DX = 0.0 ! ! D32 D(1,7,10,11) -109.9681 -DE/DX = 0.0 ! ! D33 D(1,7,10,12) 59.5942 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) 156.9677 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) -33.4699 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) 0.6846 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) 170.2469 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) -169.7356 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) 0.0067 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0108 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 169.7532 -DE/DX = 0.0 ! ! D42 D(10,12,14,4) -59.6465 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) 33.4864 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) -170.2714 -DE/DX = 0.0 ! ! D45 D(13,12,14,4) 109.9119 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -156.9553 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -0.713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332426 -0.905081 -0.237442 2 1 0 -1.755825 -1.538806 0.531678 3 1 0 -1.099712 -1.422010 -1.160597 4 6 0 -1.545420 0.460108 -0.228955 5 1 0 -1.483011 1.034442 -1.145411 6 1 0 -2.140963 0.925187 0.546627 7 6 0 0.604641 -1.335915 0.494731 8 1 0 0.250248 -1.023339 1.472022 9 1 0 0.656036 -2.410549 0.380431 10 6 0 1.353591 -0.500158 -0.307874 11 1 0 2.001223 -0.917349 -1.078538 12 6 0 1.135465 0.893963 -0.298742 13 1 0 1.623025 1.498837 -1.062803 14 6 0 0.168682 1.450705 0.513139 15 1 0 -0.070959 1.032392 1.485803 16 1 0 -0.110573 2.491170 0.412963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083322 1.818769 0.000000 4 C 1.381730 2.149068 2.146853 0.000000 5 H 2.146818 3.083611 2.486222 1.083349 0.000000 6 H 2.149041 2.493956 3.083528 1.082819 1.818744 7 C 2.115165 2.369458 2.377466 2.893472 3.559065 8 H 2.332618 2.274705 2.985300 2.884157 3.753612 9 H 2.569471 2.569025 2.536657 3.668574 4.332629 10 C 2.717280 3.384096 2.756019 3.054931 3.332082 11 H 3.438140 4.134539 3.142804 3.898443 3.994226 12 C 3.054636 3.868788 3.332048 2.716661 2.755540 13 H 3.898041 4.815213 3.994271 3.437048 3.141646 14 C 2.892477 3.555453 3.558470 2.114268 2.377426 15 H 2.883517 3.218725 3.753113 2.332797 2.986165 16 H 3.667489 4.354499 4.332144 2.568279 2.536567 6 7 8 9 10 6 H 0.000000 7 C 3.557192 0.000000 8 H 3.220403 1.085539 0.000000 9 H 4.356370 1.081917 1.811239 0.000000 10 C 3.869585 1.379707 2.158498 2.147077 0.000000 11 H 4.815995 2.144951 3.095562 2.483498 1.089678 12 C 3.383874 2.425640 2.755951 3.407481 1.411112 13 H 4.133635 3.390993 3.830304 4.278001 2.153716 14 C 2.368913 2.820576 2.654619 3.894150 2.425683 15 H 2.275623 2.654719 2.080720 3.688389 2.755962 16 H 2.567616 3.894201 3.688302 4.961411 3.407555 11 12 13 14 15 11 H 0.000000 12 C 2.153711 0.000000 13 H 2.445657 1.089668 0.000000 14 C 3.391065 1.379776 2.145000 0.000000 15 H 3.830310 2.158523 3.095569 1.085582 0.000000 16 H 4.278115 2.147139 2.483541 1.081937 1.811240 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 -1.454520 -0.695013 -0.253835 2 1 0 -1.980028 -1.252484 0.511338 3 1 0 -1.289494 -1.247036 -1.171236 4 6 0 -1.458441 0.686711 -0.254143 5 1 0 -1.296594 1.239176 -1.171876 6 1 0 -1.987800 1.241460 0.510402 7 6 0 0.384227 -1.409408 0.509430 8 1 0 0.067214 -1.040623 1.479943 9 1 0 0.273948 -2.480143 0.400300 10 6 0 1.262571 -0.701719 -0.285101 11 1 0 1.850594 -1.216985 -1.044132 12 6 0 1.257951 0.709385 -0.284960 13 1 0 1.842430 1.228658 -1.043982 14 6 0 0.375027 1.411153 0.509867 15 1 0 0.060827 1.040087 1.480473 16 1 0 0.258012 2.481243 0.401225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991964 3.8661449 2.4555658 ********************************************************************** 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 -- -1.05766 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280365 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862557 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280293 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856155 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850782 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865331 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153808 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862505 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153991 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862492 0.000000 0.000000 0.000000 14 C 0.000000 4.268334 0.000000 0.000000 15 H 0.000000 0.000000 0.850805 0.000000 16 H 0.000000 0.000000 0.000000 0.865350 Mulliken charges: 1 1 C -0.280365 2 H 0.137443 3 H 0.143862 4 C -0.280293 5 H 0.143845 6 H 0.137456 7 C -0.268551 8 H 0.149218 9 H 0.134669 10 C -0.153808 11 H 0.137495 12 C -0.153991 13 H 0.137508 14 C -0.268334 15 H 0.149195 16 H 0.134650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000939 4 C 0.001009 7 C 0.015337 10 C -0.016314 12 C -0.016483 14 C 0.015512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0009 Z= 0.1477 Tot= 0.5520 N-N= 1.440466481538D+02 E-N=-2.461432343810D+02 KE=-2.102708733693D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C6H10|ZH3615|14-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.3324257249,-0.9050805038,-0.23 74422783|H,-1.7558252312,-1.5388061059,0.5316778579|H,-1.0997122721,-1 .4220096717,-1.1605971883|C,-1.5454197391,0.4601081121,-0.2289553513|H ,-1.4830106466,1.0344416791,-1.1454109168|H,-2.1409627916,0.925186827, 0.5466268576|C,0.6046407199,-1.335914909,0.4947309926|H,0.2502476517,- 1.0233392439,1.4720219663|H,0.6560361727,-2.410549169,0.3804307442|C,1 .3535909383,-0.5001582147,-0.3078740763|H,2.0012229665,-0.9173494337,- 1.0785381219|C,1.1354654547,0.89396289,-0.2987422093|H,1.623024755,1.4 98836691,-1.0628034332|C,0.1686821263,1.4507046977,0.5131391624|H,-0.0 709586434,1.0323919403,1.485802864|H,-0.1105727363,2.4911704145,0.4129 631306||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.680e-00 9|RMSF=1.061e-005|Dipole=-0.2058663,-0.0322583,0.0611262|PG=C01 [X(C6H 10)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:02:34 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3324257249,-0.9050805038,-0.2374422783 H,0,-1.7558252312,-1.5388061059,0.5316778579 H,0,-1.0997122721,-1.4220096717,-1.1605971883 C,0,-1.5454197391,0.4601081121,-0.2289553513 H,0,-1.4830106466,1.0344416791,-1.1454109168 H,0,-2.1409627916,0.925186827,0.5466268576 C,0,0.6046407199,-1.335914909,0.4947309926 H,0,0.2502476517,-1.0233392439,1.4720219663 H,0,0.6560361727,-2.410549169,0.3804307442 C,0,1.3535909383,-0.5001582147,-0.3078740763 H,0,2.0012229665,-0.9173494337,-1.0785381219 C,0,1.1354654547,0.89396289,-0.2987422093 H,0,1.623024755,1.498836691,-1.0628034332 C,0,0.1686821263,1.4507046977,0.5131391624 H,0,-0.0709586434,1.0323919403,1.485802864 H,0,-0.1105727363,2.4911704145,0.4129631306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1152 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.3326 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.2747 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1143 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.3328 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3797 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2062 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9058 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.5995 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6509 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.0604 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 117.0366 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 109.8948 calculate D2E/DX2 analytically ! ! A8 A(4,1,8) 98.6374 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.6454 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.9003 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.8831 calculate D2E/DX2 analytically ! ! A12 A(1,4,15) 98.5961 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.1987 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 90.1048 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 117.088 calculate D2E/DX2 analytically ! ! A16 A(6,4,14) 89.6136 calculate D2E/DX2 analytically ! ! A17 A(6,4,15) 73.4866 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 102.0785 calculate D2E/DX2 analytically ! ! A19 A(1,7,10) 99.926 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.3674 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.7698 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 120.9593 calculate D2E/DX2 analytically ! ! A23 A(2,8,7) 81.4017 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 120.1407 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 120.7159 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 118.3395 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 118.3407 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 120.7145 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1402 calculate D2E/DX2 analytically ! ! A30 A(4,14,12) 99.9321 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 102.053 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.7626 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 120.9576 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.3625 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5324 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0486 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 101.9621 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) 75.7962 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0037 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 155.4875 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -102.5018 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) -128.6677 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,5) 102.4639 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,6) -102.0523 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,14) -0.0416 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,15) -26.2075 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,5) 128.6461 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,6) -75.8701 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,14) 26.1406 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,15) -0.0253 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,9) 60.1801 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,10) -174.9638 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,9) -54.0262 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,10) 70.8298 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,9) -176.8833 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,10) -52.0272 calculate D2E/DX2 analytically ! ! D23 D(7,2,8,1) 49.8944 calculate D2E/DX2 analytically ! ! D24 D(1,4,14,12) 52.1041 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,16) 176.9515 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,12) -70.7633 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,16) 54.0841 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,12) 175.0382 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,16) -60.1144 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,2) -79.3616 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,2) 122.708 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,11) -109.9681 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,12) 59.5942 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,11) 156.9677 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,12) -33.4699 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,11) 0.6846 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,12) 170.2469 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,13) -169.7356 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,14) 0.0067 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.0108 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) 169.7532 calculate D2E/DX2 analytically ! ! D42 D(10,12,14,4) -59.6465 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,15) 33.4864 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,16) -170.2714 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,4) 109.9119 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -156.9553 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -0.713 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 -1.332426 -0.905081 -0.237442 2 1 0 -1.755825 -1.538806 0.531678 3 1 0 -1.099712 -1.422010 -1.160597 4 6 0 -1.545420 0.460108 -0.228955 5 1 0 -1.483011 1.034442 -1.145411 6 1 0 -2.140963 0.925187 0.546627 7 6 0 0.604641 -1.335915 0.494731 8 1 0 0.250248 -1.023339 1.472022 9 1 0 0.656036 -2.410549 0.380431 10 6 0 1.353591 -0.500158 -0.307874 11 1 0 2.001223 -0.917349 -1.078538 12 6 0 1.135465 0.893963 -0.298742 13 1 0 1.623025 1.498837 -1.062803 14 6 0 0.168682 1.450705 0.513139 15 1 0 -0.070959 1.032392 1.485803 16 1 0 -0.110573 2.491170 0.412963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083322 1.818769 0.000000 4 C 1.381730 2.149068 2.146853 0.000000 5 H 2.146818 3.083611 2.486222 1.083349 0.000000 6 H 2.149041 2.493956 3.083528 1.082819 1.818744 7 C 2.115165 2.369458 2.377466 2.893472 3.559065 8 H 2.332618 2.274705 2.985300 2.884157 3.753612 9 H 2.569471 2.569025 2.536657 3.668574 4.332629 10 C 2.717280 3.384096 2.756019 3.054931 3.332082 11 H 3.438140 4.134539 3.142804 3.898443 3.994226 12 C 3.054636 3.868788 3.332048 2.716661 2.755540 13 H 3.898041 4.815213 3.994271 3.437048 3.141646 14 C 2.892477 3.555453 3.558470 2.114268 2.377426 15 H 2.883517 3.218725 3.753113 2.332797 2.986165 16 H 3.667489 4.354499 4.332144 2.568279 2.536567 6 7 8 9 10 6 H 0.000000 7 C 3.557192 0.000000 8 H 3.220403 1.085539 0.000000 9 H 4.356370 1.081917 1.811239 0.000000 10 C 3.869585 1.379707 2.158498 2.147077 0.000000 11 H 4.815995 2.144951 3.095562 2.483498 1.089678 12 C 3.383874 2.425640 2.755951 3.407481 1.411112 13 H 4.133635 3.390993 3.830304 4.278001 2.153716 14 C 2.368913 2.820576 2.654619 3.894150 2.425683 15 H 2.275623 2.654719 2.080720 3.688389 2.755962 16 H 2.567616 3.894201 3.688302 4.961411 3.407555 11 12 13 14 15 11 H 0.000000 12 C 2.153711 0.000000 13 H 2.445657 1.089668 0.000000 14 C 3.391065 1.379776 2.145000 0.000000 15 H 3.830310 2.158523 3.095569 1.085582 0.000000 16 H 4.278115 2.147139 2.483541 1.081937 1.811240 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 -1.454520 -0.695013 -0.253835 2 1 0 -1.980028 -1.252484 0.511338 3 1 0 -1.289494 -1.247036 -1.171236 4 6 0 -1.458441 0.686711 -0.254143 5 1 0 -1.296594 1.239176 -1.171876 6 1 0 -1.987800 1.241460 0.510402 7 6 0 0.384227 -1.409408 0.509430 8 1 0 0.067214 -1.040623 1.479943 9 1 0 0.273948 -2.480143 0.400300 10 6 0 1.262571 -0.701719 -0.285101 11 1 0 1.850594 -1.216985 -1.044132 12 6 0 1.257951 0.709385 -0.284960 13 1 0 1.842430 1.228658 -1.043982 14 6 0 0.375027 1.411153 0.509867 15 1 0 0.060827 1.040087 1.480473 16 1 0 0.258012 2.481243 0.401225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991964 3.8661449 2.4555658 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 144.0466481538 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\2.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) = 0.112860213943 A.U. after 2 cycles NFock= 1 Conv=0.55D-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=3.91D+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=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.60D-07 Max=2.43D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.10D-08 Max=8.11D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-08 Max=1.71D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280365 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862557 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280293 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856155 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850782 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865331 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153808 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862505 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153991 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862492 0.000000 0.000000 0.000000 14 C 0.000000 4.268334 0.000000 0.000000 15 H 0.000000 0.000000 0.850805 0.000000 16 H 0.000000 0.000000 0.000000 0.865350 Mulliken charges: 1 1 C -0.280365 2 H 0.137443 3 H 0.143862 4 C -0.280293 5 H 0.143845 6 H 0.137456 7 C -0.268551 8 H 0.149218 9 H 0.134669 10 C -0.153808 11 H 0.137495 12 C -0.153991 13 H 0.137508 14 C -0.268334 15 H 0.149195 16 H 0.134650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000939 4 C 0.001009 7 C 0.015337 10 C -0.016314 12 C -0.016483 14 C 0.015512 APT charges: 1 1 C -0.303782 2 H 0.150666 3 H 0.135720 4 C -0.303725 5 H 0.135693 6 H 0.150715 7 C -0.219988 8 H 0.122253 9 H 0.154925 10 C -0.194035 11 H 0.154244 12 C -0.194689 13 H 0.154303 14 C -0.219517 15 H 0.122212 16 H 0.154929 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017395 4 C -0.017317 7 C 0.057189 10 C -0.039791 12 C -0.040386 14 C 0.057625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0009 Z= 0.1477 Tot= 0.5520 N-N= 1.440466481538D+02 E-N=-2.461432343814D+02 KE=-2.102708733682D+01 Exact polarizability: 62.762 -0.016 67.156 -6.715 -0.024 33.557 Approx polarizability: 52.479 -0.020 60.149 -7.643 -0.027 24.970 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 --- -948.6927 -3.1551 -1.7335 -0.2461 -0.0062 1.3271 Low frequencies --- 3.1473 144.9879 200.5238 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5131748 4.9029438 3.6315643 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 -- -948.6927 144.9879 200.5238 Red. masses -- 6.8308 2.0453 4.7276 Frc consts -- 3.6222 0.0253 0.1120 IR Inten -- 15.7284 0.5773 2.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.01 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.14 0.10 8 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 9 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 10 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 11 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 12 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 13 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 14 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.11 15 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 16 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 4 5 6 A A A Frequencies -- 272.2627 355.0297 406.8370 Red. masses -- 2.6564 2.7486 2.0298 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4118 0.6349 1.2566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 3 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 6 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 8 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 9 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 11 1 0.33 0.04 0.21 0.19 -0.10 0.10 -0.39 0.01 -0.36 12 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 13 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 14 6 -0.03 0.07 -0.16 -0.01 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.28 0.02 -0.13 16 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4086 592.4064 661.9827 Red. masses -- 3.6310 2.3566 1.0869 Frc consts -- 0.4674 0.4873 0.2806 IR Inten -- 3.5577 3.2335 5.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 6 1 -0.29 0.06 -0.14 0.00 0.00 -0.01 -0.41 0.07 -0.29 7 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 9 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 11 1 0.25 -0.07 0.22 0.22 -0.04 -0.08 0.03 0.00 0.01 12 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 13 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 14 6 0.09 -0.02 0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 15 1 0.01 -0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 16 1 0.09 -0.02 0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 10 11 12 A A A Frequencies -- 712.9521 796.8011 863.1705 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7817 0.0026 9.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 2 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 3 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 4 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 5 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 6 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 7 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 9 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 -0.01 10 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 11 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 13 1 0.28 0.03 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 14 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 16 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9791 924.2221 927.0245 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8969 26.7744 0.8788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 3 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 4 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 6 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 9 1 0.32 -0.02 -0.06 0.45 -0.02 0.03 0.01 0.00 -0.02 10 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 11 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 12 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 13 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 14 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 15 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 16 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.7053 973.5387 1035.6256 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4565 2.0771 0.7651 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 0.21 -0.02 0.11 0.00 0.02 0.01 0.28 -0.05 0.16 3 1 0.20 -0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 4 6 0.02 -0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 0.21 0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 6 1 0.21 0.02 0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 7 6 0.01 0.10 0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 9 1 0.04 0.11 -0.42 0.17 -0.01 0.05 -0.19 0.07 -0.27 10 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 11 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 13 1 0.10 0.11 0.17 0.48 0.04 0.42 0.03 -0.07 0.00 14 6 0.01 -0.10 0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 -0.31 0.23 0.01 0.20 0.00 0.07 0.39 0.02 0.12 16 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8443 1092.2580 1092.7160 Red. masses -- 1.4826 1.2221 1.3211 Frc consts -- 0.9591 0.8590 0.9294 IR Inten -- 10.1468 102.6749 10.7807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.07 0.01 -0.03 0.07 -0.01 0.01 2 1 0.13 -0.01 0.08 0.37 -0.09 0.19 -0.16 0.06 -0.08 3 1 0.20 -0.04 0.05 0.44 -0.08 0.12 -0.22 -0.02 -0.03 4 6 0.03 0.00 0.01 -0.02 0.00 -0.01 -0.10 -0.01 -0.03 5 1 -0.20 -0.04 -0.05 0.26 0.08 0.08 0.44 0.04 0.10 6 1 -0.13 -0.02 -0.08 0.22 0.05 0.12 0.34 0.11 0.17 7 6 -0.01 -0.10 -0.04 -0.07 0.03 -0.06 0.04 -0.03 0.02 8 1 0.15 0.31 -0.10 0.41 -0.09 0.15 -0.21 0.11 -0.11 9 1 -0.39 -0.05 0.28 0.33 -0.04 0.17 -0.23 0.02 -0.05 10 6 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 0.02 0.00 11 1 -0.04 0.20 -0.06 0.00 0.03 0.01 0.00 0.09 -0.04 12 6 0.01 0.06 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.01 13 1 0.04 0.20 0.06 0.00 -0.08 -0.01 0.00 0.06 0.03 14 6 0.01 -0.10 0.04 -0.04 -0.01 -0.04 -0.08 -0.04 -0.05 15 1 -0.15 0.31 0.10 0.23 0.01 0.07 0.41 0.15 0.17 16 1 0.39 -0.05 -0.28 0.16 0.03 0.12 0.38 0.04 0.14 22 23 24 A A A Frequencies -- 1132.4244 1176.4549 1247.8642 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3238 3.2344 0.8770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 7 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 8 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 9 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 10 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 11 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 13 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 14 6 -0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 15 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 16 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0854 1306.1448 1324.1665 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1905 0.3230 23.8822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 2 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 3 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.19 0.42 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 9 1 0.16 0.02 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 10 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 12 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 14 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.19 -0.42 -0.12 0.04 0.02 0.01 0.01 0.02 0.01 16 1 0.16 -0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2341 1388.7296 1444.0548 Red. masses -- 1.1035 2.1699 3.9015 Frc consts -- 1.1471 2.4656 4.7934 IR Inten -- 9.6781 15.5405 1.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 3 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.25 0.03 5 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 6 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 7 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 8 1 0.14 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 9 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 10 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 11 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 12 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 13 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 15 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 16 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9999 1609.8264 2704.6590 Red. masses -- 8.9509 7.0497 1.0872 Frc consts -- 13.6021 10.7641 4.6857 IR Inten -- 1.6003 0.1672 0.7431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 0.01 -0.02 0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 -0.06 0.03 -0.01 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 0.02 0.01 0.06 0.26 -0.39 6 1 0.11 0.01 -0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 7 6 -0.12 -0.14 0.12 0.20 0.19 -0.20 0.00 0.01 0.01 8 1 -0.11 0.13 0.01 0.09 -0.16 -0.09 0.05 -0.05 -0.13 9 1 -0.05 -0.09 0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 10 6 0.14 0.34 -0.12 -0.25 -0.21 0.24 0.00 0.00 0.00 11 1 -0.01 0.03 -0.07 0.08 0.37 0.00 -0.02 0.02 0.03 12 6 0.15 -0.35 -0.13 0.25 -0.20 -0.23 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.07 -0.08 0.37 0.00 0.02 0.02 -0.03 14 6 -0.12 0.15 0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 15 1 -0.12 -0.14 0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 16 1 -0.05 0.10 0.04 0.02 0.16 -0.09 0.01 -0.09 0.00 34 35 36 A A A Frequencies -- 2708.7011 2711.7347 2735.7874 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4340 10.0189 86.9628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.03 0.04 -0.04 0.06 0.07 -0.08 -0.24 -0.29 0.34 3 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 6 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 10 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 12 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.09 0.08 -0.11 0.11 0.10 -0.13 0.02 0.02 -0.02 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 16 1 0.05 -0.36 0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0728 2758.4313 2762.5868 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7881 4.7204 4.7288 IR Inten -- 65.8889 90.7850 28.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 2 1 0.01 0.01 -0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 3 1 -0.01 0.02 0.04 -0.07 0.21 0.35 -0.04 0.13 0.21 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 5 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 6 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 -0.11 0.11 0.16 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.03 -0.02 8 1 -0.04 0.03 0.11 -0.02 0.03 0.07 -0.10 0.13 0.32 9 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 -0.05 -0.50 -0.05 10 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 -0.01 0.01 0.02 12 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.37 0.32 -0.47 0.16 0.14 -0.20 0.02 0.02 -0.03 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 15 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 16 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 40 41 42 A A A Frequencies -- 2763.7470 2771.6669 2774.1319 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0343 24.7959 140.8759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.08 0.11 0.12 0.12 -0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.17 -0.04 0.11 0.19 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 0.21 -0.22 -0.31 7 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 8 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 9 1 0.01 0.10 0.02 0.06 0.51 0.05 -0.03 -0.26 -0.03 10 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 -0.29 -0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 12 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 15 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 16 1 0.01 -0.09 0.01 0.06 -0.51 0.05 0.03 -0.25 0.03 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 410.24338 466.80641 734.95940 X 0.99964 -0.00131 -0.02685 Y 0.00131 1.00000 -0.00010 Z 0.02685 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39920 3.86614 2.45557 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.5 (Joules/Mol) 81.09357 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.60 288.51 391.72 510.81 585.35 (Kelvin) 672.50 852.34 952.44 1025.78 1146.42 1241.91 1291.99 1329.75 1333.78 1373.61 1400.70 1490.03 1507.61 1571.51 1572.17 1629.30 1692.65 1795.40 1867.65 1879.25 1905.18 1911.03 1998.07 2077.67 2310.67 2316.18 3891.40 3897.21 3901.58 3936.18 3959.61 3968.76 3974.74 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 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 0.129131D-45 -45.888968 -105.663254 Total V=0 0.357242D+14 13.552963 31.206850 Vib (Bot) 0.328978D-58 -58.482833 -134.661699 Vib (Bot) 1 0.140052D+01 0.146288 0.336840 Vib (Bot) 2 0.994173D+00 -0.002538 -0.005844 Vib (Bot) 3 0.709013D+00 -0.149346 -0.343881 Vib (Bot) 4 0.517969D+00 -0.285696 -0.657840 Vib (Bot) 5 0.435899D+00 -0.360614 -0.830344 Vib (Bot) 6 0.361658D+00 -0.441702 -1.017057 Vib (Bot) 7 0.254023D+00 -0.595127 -1.370331 Vib (V=0) 0.910119D+01 0.959098 2.208405 Vib (V=0) 1 0.198709D+01 0.298218 0.686672 Vib (V=0) 2 0.161283D+01 0.207587 0.477988 Vib (V=0) 3 0.136758D+01 0.135954 0.313045 Vib (V=0) 4 0.121992D+01 0.086333 0.198789 Vib (V=0) 5 0.116333D+01 0.065703 0.151288 Vib (V=0) 6 0.111709D+01 0.048087 0.110724 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000742 -0.000036453 -0.000012760 2 1 -0.000005533 -0.000000156 -0.000001462 3 1 0.000009041 -0.000002046 0.000002948 4 6 -0.000016621 0.000018983 0.000003587 5 1 0.000008562 0.000002607 0.000004179 6 1 0.000006070 -0.000001616 0.000002239 7 6 -0.000015837 -0.000012852 0.000025941 8 1 0.000004998 0.000000749 0.000009306 9 1 -0.000006966 0.000000732 -0.000000698 10 6 0.000008161 0.000020408 -0.000028847 11 1 -0.000002200 0.000000136 -0.000002610 12 6 0.000008942 0.000000473 -0.000003277 13 1 0.000002261 0.000000892 0.000001357 14 6 -0.000005601 0.000010530 0.000009427 15 1 -0.000000244 -0.000001489 -0.000007906 16 1 0.000004225 -0.000000899 -0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036453 RMS 0.000010610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035569 RMS 0.000005567 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 --- -0.09073 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01226 0.01520 0.01645 0.01869 0.02038 Eigenvalues --- 0.02117 0.02495 0.02570 0.02883 0.03174 Eigenvalues --- 0.03908 0.04339 0.04543 0.04729 0.05585 Eigenvalues --- 0.06034 0.06112 0.06927 0.08344 0.09931 Eigenvalues --- 0.10827 0.10936 0.12412 0.21565 0.22361 Eigenvalues --- 0.24867 0.26004 0.26486 0.26989 0.27080 Eigenvalues --- 0.27204 0.27700 0.27823 0.39977 0.54363 Eigenvalues --- 0.55802 0.63926 Eigenvectors required to have negative eigenvalues: R9 R4 D43 D46 A23 1 -0.57074 -0.51304 0.21234 0.19374 -0.17084 D35 R15 R3 D34 R5 1 -0.16620 -0.15523 0.15260 -0.14904 -0.13917 Angle between quadratic step and forces= 72.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037302 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R2 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R3 2.61109 0.00003 0.00000 0.00005 0.00005 2.61114 R4 3.99708 -0.00001 0.00000 -0.00082 -0.00082 3.99626 R5 4.40801 0.00000 0.00000 0.00038 0.00038 4.40839 R6 4.29857 0.00001 0.00000 0.00130 0.00130 4.29987 R7 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R8 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 R9 3.99539 0.00000 0.00000 0.00087 0.00087 3.99626 R10 4.40835 0.00000 0.00000 0.00004 0.00004 4.40839 R11 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R12 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R13 2.60727 0.00004 0.00000 0.00011 0.00011 2.60738 R14 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R15 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60740 0.00001 0.00000 -0.00002 -0.00002 2.60738 R18 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R19 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04454 A1 1.99327 0.00000 0.00000 -0.00003 -0.00003 1.99325 A2 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A3 1.56381 0.00000 0.00000 0.00020 0.00020 1.56401 A4 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A5 1.57185 0.00000 0.00000 0.00023 0.00023 1.57209 A6 2.04267 0.00000 0.00000 0.00029 0.00029 2.04296 A7 1.91803 -0.00001 0.00000 -0.00013 -0.00013 1.91790 A8 1.72155 0.00000 0.00000 -0.00042 -0.00042 1.72113 A9 2.10566 0.00000 0.00000 0.00008 0.00008 2.10574 A10 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A11 1.91782 0.00000 0.00000 0.00008 0.00008 1.91790 A12 1.72083 0.00000 0.00000 0.00030 0.00030 1.72113 A13 1.99314 0.00000 0.00000 0.00010 0.00010 1.99325 A14 1.57262 -0.00001 0.00000 -0.00054 -0.00054 1.57209 A15 2.04357 -0.00001 0.00000 -0.00061 -0.00061 2.04297 A16 1.56405 0.00000 0.00000 -0.00005 -0.00005 1.56401 A17 1.28258 0.00000 0.00000 -0.00023 -0.00023 1.28235 A18 1.78161 -0.00001 0.00000 -0.00026 -0.00026 1.78134 A19 1.74404 0.00000 0.00000 -0.00003 -0.00003 1.74401 A20 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A21 2.12528 0.00000 0.00000 -0.00008 -0.00008 2.12521 A22 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A23 1.42073 -0.00001 0.00000 -0.00078 -0.00078 1.41994 A24 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A25 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A26 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A27 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A28 2.10687 0.00000 0.00000 -0.00002 -0.00002 2.10684 A29 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A30 1.74414 0.00000 0.00000 -0.00014 -0.00014 1.74401 A31 1.78116 0.00001 0.00000 0.00018 0.00018 1.78134 A32 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A33 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A34 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 D1 -2.71455 0.00000 0.00000 0.00026 0.00026 -2.71429 D2 -0.00085 0.00000 0.00000 0.00085 0.00085 0.00000 D3 1.77957 0.00000 0.00000 0.00085 0.00085 1.78043 D4 1.32289 0.00000 0.00000 0.00076 0.00076 1.32365 D5 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D6 2.71377 0.00000 0.00000 0.00052 0.00052 2.71429 D7 -1.78899 0.00000 0.00000 0.00052 0.00052 -1.78847 D8 -2.24567 0.00001 0.00000 0.00043 0.00043 -2.24525 D9 1.78833 0.00000 0.00000 0.00014 0.00014 1.78847 D10 -1.78115 0.00000 0.00000 0.00072 0.00072 -1.78043 D11 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D12 -0.45741 0.00000 0.00000 0.00063 0.00063 -0.45678 D13 2.24530 0.00000 0.00000 -0.00005 -0.00005 2.24525 D14 -1.32418 0.00000 0.00000 0.00053 0.00053 -1.32365 D15 0.45624 0.00000 0.00000 0.00054 0.00054 0.45678 D16 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D17 1.05034 0.00000 0.00000 -0.00063 -0.00063 1.04971 D18 -3.05369 0.00000 0.00000 -0.00075 -0.00075 -3.05444 D19 -0.94294 0.00000 0.00000 -0.00060 -0.00060 -0.94354 D20 1.23621 0.00000 0.00000 -0.00072 -0.00072 1.23549 D21 -3.08720 0.00000 0.00000 -0.00066 -0.00066 -3.08785 D22 -0.90805 0.00000 0.00000 -0.00077 -0.00077 -0.90882 D23 0.87082 -0.00001 0.00000 0.00031 0.00031 0.87113 D24 0.90939 0.00000 0.00000 -0.00057 -0.00057 0.90882 D25 3.08839 0.00000 0.00000 -0.00053 -0.00053 3.08785 D26 -1.23505 0.00000 0.00000 -0.00044 -0.00044 -1.23549 D27 0.94395 0.00000 0.00000 -0.00041 -0.00041 0.94354 D28 3.05499 0.00000 0.00000 -0.00055 -0.00055 3.05445 D29 -1.04919 0.00000 0.00000 -0.00051 -0.00051 -1.04971 D30 -1.38512 0.00000 0.00000 0.00019 0.00019 -1.38493 D31 2.14166 0.00000 0.00000 0.00048 0.00048 2.14214 D32 -1.91931 0.00001 0.00000 0.00059 0.00059 -1.91871 D33 1.04012 0.00001 0.00000 0.00057 0.00057 1.04069 D34 2.73960 0.00000 0.00000 -0.00007 -0.00007 2.73953 D35 -0.58416 0.00000 0.00000 -0.00009 -0.00009 -0.58425 D36 0.01195 0.00000 0.00000 0.00024 0.00024 0.01219 D37 2.97137 0.00000 0.00000 0.00022 0.00022 2.97159 D38 -2.96245 0.00000 0.00000 -0.00017 -0.00017 -2.96261 D39 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D40 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D41 2.96275 0.00000 0.00000 -0.00014 -0.00014 2.96261 D42 -1.04103 0.00000 0.00000 0.00034 0.00034 -1.04069 D43 0.58445 0.00000 0.00000 -0.00020 -0.00020 0.58425 D44 -2.97180 0.00000 0.00000 0.00020 0.00020 -2.97159 D45 1.91832 0.00000 0.00000 0.00039 0.00039 1.91871 D46 -2.73939 0.00000 0.00000 -0.00014 -0.00014 -2.73953 D47 -0.01244 0.00000 0.00000 0.00025 0.00025 -0.01219 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-3.425110D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1152 -DE/DX = 0.0 ! ! R5 R(1,8) 2.3326 -DE/DX = 0.0 ! ! R6 R(2,8) 2.2747 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1143 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3328 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3797 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2062 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9058 -DE/DX = 0.0 ! ! A3 A(2,1,7) 89.5995 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6509 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.0604 -DE/DX = 0.0 ! ! A6 A(3,1,8) 117.0366 -DE/DX = 0.0 ! ! A7 A(4,1,7) 109.8948 -DE/DX = 0.0 ! ! A8 A(4,1,8) 98.6374 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.6454 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.9003 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.8831 -DE/DX = 0.0 ! ! A12 A(1,4,15) 98.5961 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.1987 -DE/DX = 0.0 ! ! A14 A(5,4,14) 90.1048 -DE/DX = 0.0 ! ! A15 A(5,4,15) 117.088 -DE/DX = 0.0 ! ! A16 A(6,4,14) 89.6136 -DE/DX = 0.0 ! ! A17 A(6,4,15) 73.4866 -DE/DX = 0.0 ! ! A18 A(1,7,9) 102.0785 -DE/DX = 0.0 ! ! A19 A(1,7,10) 99.926 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3674 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.7698 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.9593 -DE/DX = 0.0 ! ! A23 A(2,8,7) 81.4017 -DE/DX = 0.0 ! ! A24 A(7,10,11) 120.1407 -DE/DX = 0.0 ! ! A25 A(7,10,12) 120.7159 -DE/DX = 0.0 ! ! A26 A(11,10,12) 118.3395 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3407 -DE/DX = 0.0 ! ! A28 A(10,12,14) 120.7145 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1402 -DE/DX = 0.0 ! ! A30 A(4,14,12) 99.9321 -DE/DX = 0.0 ! ! A31 A(4,14,16) 102.053 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7626 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9576 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3625 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5324 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0486 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 101.9621 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) 75.7962 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0037 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.4875 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) -102.5018 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) -128.6677 -DE/DX = 0.0 ! ! D9 D(7,1,4,5) 102.4639 -DE/DX = 0.0 ! ! D10 D(7,1,4,6) -102.0523 -DE/DX = 0.0 ! ! D11 D(7,1,4,14) -0.0416 -DE/DX = 0.0 ! ! D12 D(7,1,4,15) -26.2075 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) 128.6461 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) -75.8701 -DE/DX = 0.0 ! ! D15 D(8,1,4,14) 26.1406 -DE/DX = 0.0 ! ! D16 D(8,1,4,15) -0.0253 -DE/DX = 0.0 ! ! D17 D(2,1,7,9) 60.1801 -DE/DX = 0.0 ! ! D18 D(2,1,7,10) -174.9638 -DE/DX = 0.0 ! ! D19 D(3,1,7,9) -54.0262 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 70.8298 -DE/DX = 0.0 ! ! D21 D(4,1,7,9) -176.8833 -DE/DX = 0.0 ! ! D22 D(4,1,7,10) -52.0272 -DE/DX = 0.0 ! ! D23 D(7,2,8,1) 49.8944 -DE/DX = 0.0 ! ! D24 D(1,4,14,12) 52.1041 -DE/DX = 0.0 ! ! D25 D(1,4,14,16) 176.9515 -DE/DX = 0.0 ! ! D26 D(5,4,14,12) -70.7633 -DE/DX = 0.0 ! ! D27 D(5,4,14,16) 54.0841 -DE/DX = 0.0 ! ! D28 D(6,4,14,12) 175.0382 -DE/DX = 0.0 ! ! D29 D(6,4,14,16) -60.1144 -DE/DX = 0.0 ! ! D30 D(9,7,8,2) -79.3616 -DE/DX = 0.0 ! ! D31 D(10,7,8,2) 122.708 -DE/DX = 0.0 ! ! D32 D(1,7,10,11) -109.9681 -DE/DX = 0.0 ! ! D33 D(1,7,10,12) 59.5942 -DE/DX = 0.0 ! ! D34 D(8,7,10,11) 156.9677 -DE/DX = 0.0 ! ! D35 D(8,7,10,12) -33.4699 -DE/DX = 0.0 ! ! D36 D(9,7,10,11) 0.6846 -DE/DX = 0.0 ! ! D37 D(9,7,10,12) 170.2469 -DE/DX = 0.0 ! ! D38 D(7,10,12,13) -169.7356 -DE/DX = 0.0 ! ! D39 D(7,10,12,14) 0.0067 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0108 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 169.7532 -DE/DX = 0.0 ! ! D42 D(10,12,14,4) -59.6465 -DE/DX = 0.0 ! ! D43 D(10,12,14,15) 33.4864 -DE/DX = 0.0 ! ! D44 D(10,12,14,16) -170.2714 -DE/DX = 0.0 ! ! D45 D(13,12,14,4) 109.9119 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -156.9553 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -0.713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H10|ZH3615|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.3324257249,-0.9050805038,-0.2374422783|H,-1. 7558252312,-1.5388061059,0.5316778579|H,-1.0997122721,-1.4220096717,-1 .1605971883|C,-1.5454197391,0.4601081121,-0.2289553513|H,-1.4830106466 ,1.0344416791,-1.1454109168|H,-2.1409627916,0.925186827,0.5466268576|C ,0.6046407199,-1.335914909,0.4947309926|H,0.2502476517,-1.0233392439,1 .4720219663|H,0.6560361727,-2.410549169,0.3804307442|C,1.3535909383,-0 .5001582147,-0.3078740763|H,2.0012229665,-0.9173494337,-1.0785381219|C ,1.1354654547,0.89396289,-0.2987422093|H,1.623024755,1.498836691,-1.06 28034332|C,0.1686821263,1.4507046977,0.5131391624|H,-0.0709586434,1.03 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:02:39 2017.