Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8952. 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 22-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\4 TS\TS MP6.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 -2.26087 -0.04348 0. C -1.42396 -0.74181 -0.80837 C 0.49034 0.02717 -0.04409 C 0.47393 1.38356 -0.03799 C -1.45684 2.1123 -0.81055 C -2.27731 1.39598 -0.00123 H -2.82622 -0.54328 0.78679 H -1.29922 -1.81243 -0.71401 H 0.28149 -0.55196 0.84697 H 0.24923 1.949 0.85781 H -1.35681 3.18558 -0.71762 H -2.8546 1.8837 0.78465 H -1.05975 1.72418 -1.74251 H 0.92427 1.96834 -0.82985 H 0.95533 -0.53923 -0.84082 H -1.03802 -0.34636 -1.74203 Add virtual bond connecting atoms C2 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H14 Dist= 4.15D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.357 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.082 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3565 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0831 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3148 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.2036 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.3181 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0825 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3569 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0848 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(13,14) 2.1975 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4062 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9184 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.9445 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.6161 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.8935 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 122.9878 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.4299 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.2477 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.91 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 86.0503 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 86.2843 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.9144 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 122.1203 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 99.0132 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.1154 calculate D2E/DX2 analytically ! ! A16 A(9,3,16) 112.9468 calculate D2E/DX2 analytically ! ! A17 A(15,3,16) 70.0814 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.8587 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 121.8932 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 98.7211 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 122.1304 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 86.3037 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 85.9516 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 113.2198 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 114.1651 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 98.4015 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 102.5293 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 121.8935 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 123.0141 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.257 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.4301 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 116.9192 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.925 calculate D2E/DX2 analytically ! ! A34 A(5,13,14) 86.2121 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 60.3588 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.8891 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -25.741 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.5469 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.9835 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 164.3533 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -170.3226 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 170.2898 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0334 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -51.735 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.8526 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -174.6347 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -177.2276 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.6399 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 59.8728 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.4025 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 97.8782 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -26.5416 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) -98.346 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) -98.4079 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,10) -0.1271 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,13) -124.5469 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 163.6486 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 97.9926 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) -163.7266 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) 71.8536 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 0.0491 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 25.9136 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) 124.1943 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,13) -0.2255 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -72.0299 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 52.4169 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,11) 177.8622 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,6) -70.2381 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,11) 55.2072 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 175.1909 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,11) -59.3638 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -60.3816 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) 109.5563 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -170.8808 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -0.9428 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 25.592 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,12) -164.4701 calculate D2E/DX2 analytically ! ! D45 D(6,5,13,14) -118.0032 calculate D2E/DX2 analytically ! ! D46 D(11,5,13,14) 77.1882 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,4) 23.0991 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 -2.260870 -0.043478 0.000000 2 6 0 -1.423963 -0.741806 -0.808373 3 6 0 0.490337 0.027174 -0.044090 4 6 0 0.473928 1.383560 -0.037993 5 6 0 -1.456844 2.112300 -0.810550 6 6 0 -2.277314 1.395984 -0.001226 7 1 0 -2.826219 -0.543282 0.786786 8 1 0 -1.299217 -1.812430 -0.714006 9 1 0 0.281489 -0.551962 0.846968 10 1 0 0.249230 1.949002 0.857814 11 1 0 -1.356813 3.185579 -0.717617 12 1 0 -2.854596 1.883700 0.784653 13 1 0 -1.059751 1.724180 -1.742510 14 1 0 0.924267 1.968342 -0.829849 15 1 0 0.955334 -0.539232 -0.840815 16 1 0 -1.038017 -0.346359 -1.742034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357034 0.000000 3 C 2.752467 2.200001 0.000000 4 C 3.084964 2.951721 1.356499 0.000000 5 C 2.439432 2.854296 2.954103 2.203585 0.000000 6 C 1.439556 2.439229 3.087939 2.751516 1.356940 7 H 1.090163 2.133135 3.466312 3.909469 3.388036 8 H 2.136299 1.081990 2.652439 3.716906 3.929080 9 H 2.727545 2.384274 1.083051 2.136922 3.587124 10 H 3.317593 3.579972 2.136583 1.082905 2.391818 11 H 3.429155 3.929007 3.720366 2.657212 1.081929 12 H 2.163841 3.387879 3.914343 3.464962 2.133223 13 H 2.757470 2.662020 2.857837 2.318097 1.084836 14 H 3.857612 3.586021 2.138655 1.082502 2.385537 15 H 3.361058 2.388125 1.082501 2.138552 3.584709 16 H 2.149835 1.084922 2.314823 2.860481 2.662345 6 7 8 9 10 6 C 0.000000 7 H 2.164027 0.000000 8 H 3.429089 2.488945 0.000000 9 H 3.325868 3.108303 2.554222 0.000000 10 H 2.725290 3.959155 4.360811 2.501196 0.000000 11 H 2.136162 4.280980 4.998342 4.370489 2.567193 12 H 1.090288 2.427149 4.280953 3.971317 3.105375 13 H 2.149940 3.828725 3.690904 3.699344 2.919873 14 H 3.356238 4.794571 4.387657 3.094642 1.817761 15 H 3.860050 4.116946 2.592318 1.817372 3.094387 16 H 2.757178 3.103446 1.809539 2.913125 3.699310 11 12 13 14 15 11 H 0.000000 12 H 2.488987 0.000000 13 H 1.809513 3.103783 0.000000 14 H 2.587970 4.110181 2.197474 0.000000 15 H 4.385820 4.798782 3.161749 2.507790 0.000000 16 H 3.691293 3.828481 2.070653 3.168672 2.196097 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 -1.244508 0.733041 -0.294000 2 6 0 -0.407602 1.431370 0.514373 3 6 0 1.506699 0.662391 -0.249910 4 6 0 1.490290 -0.693995 -0.256007 5 6 0 -0.440481 -1.422736 0.516550 6 6 0 -1.260952 -0.706421 -0.292774 7 1 0 -1.809858 1.232845 -1.080786 8 1 0 -0.282857 2.501994 0.420006 9 1 0 1.297850 1.241527 -1.140968 10 1 0 1.265593 -1.259437 -1.151814 11 1 0 -0.340450 -2.496015 0.423617 12 1 0 -1.838233 -1.194137 -1.078653 13 1 0 -0.043388 -1.034616 1.448510 14 1 0 1.940630 -1.278777 0.535849 15 1 0 1.971695 1.228797 0.546815 16 1 0 -0.021656 1.035923 1.448034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392062 3.7739823 2.4038799 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 143.6492469817 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) = 0.108547849740 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.44D-04 Max=4.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.65D-05 Max=6.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.49D-08 Max=8.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.55D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=9.71D-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 -- -1.05884 -0.95776 -0.93336 -0.80528 -0.75250 Alpha occ. eigenvalues -- -0.66027 -0.62068 -0.58877 -0.53659 -0.51507 Alpha occ. eigenvalues -- -0.50745 -0.46087 -0.45554 -0.43925 -0.42890 Alpha occ. eigenvalues -- -0.33513 -0.33328 Alpha virt. eigenvalues -- 0.01648 0.03793 0.09268 0.17693 0.19507 Alpha virt. eigenvalues -- 0.20991 0.21527 0.21693 0.21986 0.22186 Alpha virt. eigenvalues -- 0.22885 0.23612 0.23713 0.23879 0.24632 Alpha virt. eigenvalues -- 0.24638 0.24903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281731 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.287757 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287331 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.282416 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141595 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862915 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854613 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861949 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862984 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.847280 0.000000 0.000000 0.000000 14 H 0.000000 0.861509 0.000000 0.000000 15 H 0.000000 0.000000 0.861612 0.000000 16 H 0.000000 0.000000 0.000000 0.847289 Mulliken charges: 1 1 C -0.142509 2 C -0.281731 3 C -0.287757 4 C -0.287331 5 C -0.282416 6 C -0.141595 7 H 0.137085 8 H 0.137987 9 H 0.145503 10 H 0.145387 11 H 0.138051 12 H 0.137016 13 H 0.152720 14 H 0.138491 15 H 0.138388 16 H 0.152711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005424 2 C 0.008967 3 C -0.003866 4 C -0.003453 5 C 0.008355 6 C -0.004579 APT charges: 1 1 C -0.142509 2 C -0.281731 3 C -0.287757 4 C -0.287331 5 C -0.282416 6 C -0.141595 7 H 0.137085 8 H 0.137987 9 H 0.145503 10 H 0.145387 11 H 0.138051 12 H 0.137016 13 H 0.152720 14 H 0.138491 15 H 0.138388 16 H 0.152711 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005424 2 C 0.008967 3 C -0.003866 4 C -0.003453 5 C 0.008355 6 C -0.004579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3215 Y= -0.0022 Z= 0.1328 Tot= 0.3478 N-N= 1.436492469817D+02 E-N=-2.452771458814D+02 KE=-2.102515890739D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.904 0.197 56.945 12.476 -0.111 25.962 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 -0.000074648 -0.000045870 0.000072794 2 6 -0.017602091 -0.007257838 -0.007186125 3 6 0.017725375 0.006880958 0.007150615 4 6 0.017721448 -0.006511355 0.006934737 5 6 -0.017587051 0.006780971 -0.007033790 6 6 -0.000169560 0.000043031 0.000104777 7 1 0.000003562 -0.000006292 0.000012724 8 1 -0.000037313 -0.000007714 -0.000006234 9 1 0.000008845 0.000058423 0.000046714 10 1 -0.000063339 0.000021607 -0.000004699 11 1 -0.000013545 0.000008519 -0.000004866 12 1 0.000032479 0.000016445 -0.000029417 13 1 0.000012448 -0.000046415 -0.000018743 14 1 0.000046159 -0.000005133 0.000032125 15 1 -0.000010303 0.000016894 -0.000042166 16 1 0.000007534 0.000053769 -0.000028447 ------------------------------------------------------------------- Cartesian Forces: Max 0.017725375 RMS 0.005838445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016625063 RMS 0.002525342 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 --- -0.01778 0.00178 0.00613 0.00856 0.01031 Eigenvalues --- 0.01180 0.01376 0.01509 0.01623 0.01915 Eigenvalues --- 0.02109 0.02339 0.02540 0.02658 0.03205 Eigenvalues --- 0.03410 0.04075 0.04458 0.05072 0.05516 Eigenvalues --- 0.05992 0.06009 0.07012 0.08186 0.09301 Eigenvalues --- 0.10761 0.10978 0.12158 0.21802 0.22664 Eigenvalues --- 0.24386 0.26077 0.26424 0.27106 0.27209 Eigenvalues --- 0.27324 0.27687 0.27898 0.40403 0.60370 Eigenvalues --- 0.61832 0.69478 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D43 D6 1 0.52682 0.49236 0.24672 -0.21770 0.19456 D24 D26 D44 A34 D45 1 0.18246 -0.17602 -0.16966 0.15598 0.13601 RFO step: Lambda0=1.358887914D-02 Lambda=-3.76234963D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.02586583 RMS(Int)= 0.00146214 Iteration 2 RMS(Cart)= 0.00115451 RMS(Int)= 0.00083744 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00083744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56442 0.00061 0.00000 0.02407 0.02416 2.58858 R2 2.72037 0.00123 0.00000 -0.03250 -0.03235 2.68802 R3 2.06011 0.00001 0.00000 -0.00108 -0.00108 2.05903 R4 4.15740 0.01663 0.00000 -0.15200 -0.15187 4.00553 R5 2.04466 0.00000 0.00000 0.00125 0.00125 2.04591 R6 2.05021 -0.00075 0.00000 0.00001 0.00049 2.05070 R7 2.56341 -0.00092 0.00000 0.02810 0.02795 2.59136 R8 2.04667 0.00001 0.00000 0.00099 0.00099 2.04766 R9 2.04563 0.00002 0.00000 0.00074 0.00074 2.04637 R10 4.37438 0.00347 0.00000 -0.00198 -0.00226 4.37212 R11 4.16417 0.01480 0.00000 -0.15721 -0.15757 4.00661 R12 2.04639 0.00002 0.00000 0.00123 0.00123 2.04763 R13 4.38057 0.00361 0.00000 -0.01281 -0.01282 4.36775 R14 2.04563 -0.00108 0.00000 0.00003 0.00025 2.04588 R15 2.56424 0.00084 0.00000 0.02429 0.02435 2.58859 R16 2.04455 0.00001 0.00000 0.00119 0.00119 2.04574 R17 2.05004 0.00002 0.00000 0.00016 0.00071 2.05075 R18 2.06035 -0.00003 0.00000 -0.00119 -0.00119 2.05916 R19 4.15262 0.00189 0.00000 0.07432 0.07413 4.22675 A1 2.11894 -0.00004 0.00000 -0.01302 -0.01357 2.10537 A2 2.11042 0.00000 0.00000 -0.00769 -0.00755 2.10287 A3 2.04107 0.00012 0.00000 0.01713 0.01728 2.05835 A4 1.72118 0.00324 0.00000 0.03105 0.03132 1.75249 A5 2.12744 -0.00005 0.00000 -0.01247 -0.01289 2.11455 A6 2.14654 0.00088 0.00000 -0.00959 -0.01166 2.13488 A7 1.78774 -0.00033 0.00000 -0.01356 -0.01365 1.77408 A8 1.97655 -0.00020 0.00000 -0.00129 -0.00315 1.97339 A9 1.91829 -0.00144 0.00000 0.00046 0.00018 1.91847 A10 1.50186 0.00104 0.00000 0.06561 0.06666 1.56852 A11 1.50595 0.00024 0.00000 0.04752 0.04802 1.55397 A12 2.12781 -0.00069 0.00000 -0.01746 -0.01961 2.10819 A13 2.13140 0.00074 0.00000 -0.01332 -0.01481 2.11659 A14 1.72811 -0.00012 0.00000 -0.00476 -0.00362 1.72449 A15 1.99169 0.00003 0.00000 0.00088 -0.00271 1.98898 A16 1.97129 -0.00010 0.00000 0.07030 0.07010 2.04139 A17 1.22315 0.00037 0.00000 0.04521 0.04507 1.26822 A18 1.91740 -0.00046 0.00000 0.00278 0.00243 1.91983 A19 2.12744 -0.00072 0.00000 -0.01712 -0.01911 2.10833 A20 1.72301 0.00041 0.00000 0.00047 0.00136 1.72436 A21 2.13158 0.00118 0.00000 -0.01191 -0.01324 2.11834 A22 1.50628 0.00068 0.00000 0.05887 0.05983 1.56611 A23 1.50014 -0.00095 0.00000 0.04790 0.04838 1.54852 A24 1.97606 -0.00015 0.00000 0.06392 0.06376 2.03982 A25 1.99256 -0.00028 0.00000 0.00041 -0.00302 1.98954 A26 1.71743 0.00317 0.00000 0.03427 0.03474 1.75217 A27 1.78947 -0.00001 0.00000 -0.01151 -0.01189 1.77758 A28 2.12744 -0.00023 0.00000 -0.01348 -0.01396 2.11348 A29 2.14700 0.00038 0.00000 -0.01100 -0.01349 2.13351 A30 1.97671 0.00022 0.00000 0.00071 -0.00096 1.97575 A31 2.11935 0.00020 0.00000 -0.01313 -0.01370 2.10565 A32 2.04062 0.00003 0.00000 0.01733 0.01747 2.05809 A33 2.11054 -0.00014 0.00000 -0.00779 -0.00762 2.10292 A34 1.50468 0.00493 0.00000 -0.06165 -0.06100 1.44369 D1 1.05346 -0.00147 0.00000 -0.01924 -0.01874 1.03472 D2 2.98258 0.00045 0.00000 -0.01862 -0.01849 2.96408 D3 -0.44927 0.00319 0.00000 -0.12036 -0.11999 -0.56925 D4 -1.91195 -0.00200 0.00000 0.00364 0.00383 -1.90813 D5 0.01717 -0.00009 0.00000 0.00426 0.00407 0.02124 D6 2.86851 0.00266 0.00000 -0.09748 -0.09742 2.77109 D7 0.00001 0.00006 0.00000 -0.00194 -0.00192 -0.00191 D8 -2.97269 -0.00050 0.00000 0.02244 0.02253 -2.95016 D9 2.97212 0.00057 0.00000 -0.02621 -0.02623 2.94588 D10 -0.00058 0.00000 0.00000 -0.00183 -0.00178 -0.00236 D11 -0.90295 0.00158 0.00000 -0.00125 -0.00139 -0.90433 D12 1.23661 0.00101 0.00000 0.00538 0.00464 1.24125 D13 -3.04795 0.00091 0.00000 -0.00550 -0.00490 -3.05285 D14 -3.09320 0.00051 0.00000 0.00511 0.00554 -3.08767 D15 -0.95365 -0.00005 0.00000 0.01174 0.01156 -0.94208 D16 1.04498 -0.00016 0.00000 0.00086 0.00203 1.04701 D17 -0.00703 -0.00016 0.00000 0.00605 0.00612 -0.00090 D18 1.70830 0.00006 0.00000 0.07448 0.07433 1.78263 D19 -0.46324 0.00034 0.00000 -0.00028 0.00025 -0.46299 D20 -1.71646 0.00082 0.00000 -0.05103 -0.05062 -1.76708 D21 -1.71754 -0.00018 0.00000 -0.06917 -0.06894 -1.78648 D22 -0.00222 0.00004 0.00000 -0.00074 -0.00073 -0.00295 D23 -2.17375 0.00033 0.00000 -0.07551 -0.07481 -2.24856 D24 2.85621 0.00081 0.00000 -0.12625 -0.12568 2.73053 D25 1.71029 -0.00051 0.00000 0.06045 0.06009 1.77039 D26 -2.85757 -0.00029 0.00000 0.12888 0.12830 -2.72927 D27 1.25408 0.00000 0.00000 0.05411 0.05422 1.30830 D28 0.00086 0.00048 0.00000 0.00337 0.00335 0.00421 D29 0.45228 -0.00084 0.00000 0.00945 0.00900 0.46127 D30 2.16760 -0.00062 0.00000 0.07788 0.07720 2.24480 D31 -0.00394 -0.00033 0.00000 0.00311 0.00312 -0.00081 D32 -1.25716 0.00015 0.00000 -0.04763 -0.04774 -1.30490 D33 0.91485 -0.00140 0.00000 -0.00988 -0.00967 0.90518 D34 3.10428 -0.00045 0.00000 -0.01539 -0.01577 3.08852 D35 -1.22589 -0.00082 0.00000 -0.01473 -0.01394 -1.23983 D36 0.96355 0.00012 0.00000 -0.02023 -0.02004 0.94351 D37 3.05766 -0.00056 0.00000 -0.00386 -0.00408 3.05358 D38 -1.03609 0.00038 0.00000 -0.00937 -0.01017 -1.04626 D39 -1.05386 0.00123 0.00000 0.02272 0.02216 -1.03170 D40 1.91212 0.00184 0.00000 -0.00026 -0.00054 1.91158 D41 -2.98243 -0.00095 0.00000 0.01761 0.01771 -2.96472 D42 -0.01645 -0.00034 0.00000 -0.00537 -0.00499 -0.02144 D43 0.44666 -0.00260 0.00000 0.12197 0.12171 0.56837 D44 -2.87054 -0.00199 0.00000 0.09899 0.09900 -2.77154 D45 -2.05954 0.00008 0.00000 -0.08070 -0.08014 -2.13969 D46 1.34719 -0.00137 0.00000 0.01749 0.01817 1.36536 D47 0.40316 -0.00068 0.00000 -0.00313 -0.00343 0.39973 Item Value Threshold Converged? Maximum Force 0.016625 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.077527 0.001800 NO RMS Displacement 0.026042 0.001200 NO Predicted change in Energy= 5.386878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273278 -0.035461 -0.002744 2 6 0 -1.393930 -0.723227 -0.796553 3 6 0 0.449312 0.019034 -0.058740 4 6 0 0.433712 1.390236 -0.057007 5 6 0 -1.424910 2.095152 -0.794490 6 6 0 -2.289605 1.386883 -0.002609 7 1 0 -2.840872 -0.552518 0.770368 8 1 0 -1.258655 -1.791833 -0.687396 9 1 0 0.303680 -0.538503 0.858906 10 1 0 0.272766 1.942082 0.861504 11 1 0 -1.315855 3.166549 -0.684242 12 1 0 -2.870854 1.890391 0.769395 13 1 0 -1.091807 1.728607 -1.760082 14 1 0 0.929995 1.960506 -0.831984 15 1 0 0.962321 -0.536313 -0.834024 16 1 0 -1.071035 -0.350317 -1.763144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369820 0.000000 3 C 2.723711 2.119637 0.000000 4 C 3.059959 2.890316 1.371291 0.000000 5 C 2.426129 2.818551 2.892111 2.120204 0.000000 6 C 1.422438 2.425932 3.061998 2.723862 1.369824 7 H 1.089593 2.139631 3.440843 3.896375 3.385836 8 H 2.140806 1.082651 2.567411 3.658833 3.892013 9 H 2.763368 2.378350 1.083574 2.139121 3.557793 10 H 3.337655 3.553998 2.139189 1.083559 2.376521 11 H 3.410860 3.892181 3.662502 2.570934 1.082561 12 H 2.159213 3.385926 3.900165 3.442854 2.139723 13 H 2.756093 2.651634 2.862211 2.311313 1.085210 14 H 3.864257 3.550255 2.144359 1.082633 2.359050 15 H 3.378014 2.363950 1.082891 2.143542 3.553174 16 H 2.154885 1.085183 2.313626 2.864383 2.654023 6 7 8 9 10 6 C 0.000000 7 H 2.159320 0.000000 8 H 3.411162 2.482819 0.000000 9 H 3.342821 3.145829 2.530372 0.000000 10 H 2.760559 3.990748 4.322784 2.480779 0.000000 11 H 2.140099 4.274696 4.958713 4.328004 2.532266 12 H 1.089660 2.443093 4.275535 3.998150 3.145394 13 H 2.154114 3.829613 3.684018 3.734471 2.963165 14 H 3.373831 4.806481 4.346394 3.081627 1.816643 15 H 3.868457 4.127785 2.555497 1.816542 3.081029 16 H 2.757220 3.097077 1.808425 2.966547 3.734926 11 12 13 14 15 11 H 0.000000 12 H 2.481866 0.000000 13 H 1.809781 3.096681 0.000000 14 H 2.553471 4.125019 2.236700 0.000000 15 H 4.350139 4.811764 3.194822 2.497029 0.000000 16 H 3.686776 3.830649 2.079030 3.195479 2.243300 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 -1.257065 0.721615 -0.279014 2 6 0 -0.370867 1.411966 0.504871 3 6 0 1.466101 0.673990 -0.252624 4 6 0 1.453937 -0.697246 -0.253575 5 6 0 -0.394769 -1.406483 0.504405 6 6 0 -1.269810 -0.700766 -0.278335 7 1 0 -1.834338 1.236876 -1.046134 8 1 0 -0.239480 2.480856 0.393772 9 1 0 1.309090 1.230725 -1.168881 10 1 0 1.284397 -1.249931 -1.170034 11 1 0 -0.284221 -2.477655 0.393455 12 1 0 -1.858154 -1.206099 -1.043743 13 1 0 -0.052102 -1.038644 1.466151 14 1 0 1.960059 -1.265900 0.516210 15 1 0 1.986116 1.230993 0.516783 16 1 0 -0.036535 1.040327 1.468058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4139457 3.8625031 2.4513816 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 144.1321774744 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: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\4 TS\TS MP6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000068 -0.005523 -0.001317 Ang= 0.65 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) = 0.113014774870 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.002072595 0.006025083 0.003144047 2 6 -0.002224448 -0.005446348 -0.004689492 3 6 0.005931732 -0.003209129 0.002597791 4 6 0.005501784 0.003479373 0.002685282 5 6 -0.002726591 0.005157983 -0.004728540 6 6 -0.002015319 -0.006086242 0.003264156 7 1 -0.000377630 0.000099608 -0.000173938 8 1 -0.000249296 -0.000202701 -0.000107805 9 1 -0.000572238 -0.000366246 0.000034571 10 1 -0.000437128 0.000345919 0.000092097 11 1 -0.000098317 0.000193453 -0.000183146 12 1 -0.000325334 -0.000105995 -0.000163440 13 1 -0.000252007 -0.000161008 -0.000576045 14 1 0.000245885 0.000085993 -0.000337775 15 1 -0.000080649 -0.000149344 -0.000361507 16 1 -0.000247851 0.000339602 -0.000496257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006086242 RMS 0.002580173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005572702 RMS 0.001201651 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 --- -0.03978 0.00178 0.00624 0.00857 0.01032 Eigenvalues --- 0.01200 0.01386 0.01510 0.01624 0.01914 Eigenvalues --- 0.02108 0.02333 0.02618 0.02682 0.03202 Eigenvalues --- 0.03411 0.04075 0.04602 0.05070 0.05513 Eigenvalues --- 0.05986 0.06095 0.07003 0.08156 0.09337 Eigenvalues --- 0.10756 0.10973 0.12153 0.21776 0.22644 Eigenvalues --- 0.24370 0.26076 0.26422 0.27101 0.27207 Eigenvalues --- 0.27319 0.27686 0.27897 0.40163 0.60361 Eigenvalues --- 0.61820 0.69073 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D43 D6 1 0.54155 0.50507 0.23617 -0.20577 0.19896 D44 D24 A34 D26 R13 1 -0.17178 0.16765 0.16244 -0.16166 0.12586 RFO step: Lambda0=5.787671506D-04 Lambda=-5.20911840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01061561 RMS(Int)= 0.00022816 Iteration 2 RMS(Cart)= 0.00016216 RMS(Int)= 0.00012330 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58858 0.00502 0.00000 0.01991 0.01991 2.60849 R2 2.68802 -0.00266 0.00000 -0.02605 -0.02602 2.66199 R3 2.05903 0.00003 0.00000 0.00019 0.00019 2.05922 R4 4.00553 0.00454 0.00000 -0.04093 -0.04091 3.96462 R5 2.04591 0.00016 0.00000 -0.00068 -0.00068 2.04523 R6 2.05070 -0.00001 0.00000 0.00101 0.00120 2.05190 R7 2.59136 0.00557 0.00000 0.02185 0.02183 2.61319 R8 2.04766 0.00029 0.00000 -0.00007 -0.00007 2.04759 R9 2.04637 0.00030 0.00000 0.00037 0.00037 2.04674 R10 4.37212 0.00153 0.00000 0.03127 0.03116 4.40328 R11 4.00661 0.00400 0.00000 -0.04232 -0.04228 3.96432 R12 2.04763 0.00032 0.00000 -0.00005 -0.00005 2.04758 R13 4.36775 0.00139 0.00000 0.03815 0.03794 4.40569 R14 2.04588 0.00016 0.00000 0.00057 0.00053 2.04641 R15 2.58859 0.00510 0.00000 0.01996 0.01999 2.60858 R16 2.04574 0.00016 0.00000 -0.00047 -0.00047 2.04528 R17 2.05075 0.00015 0.00000 0.00066 0.00088 2.05163 R18 2.05916 0.00001 0.00000 0.00006 0.00006 2.05922 R19 4.22675 0.00086 0.00000 0.08302 0.08311 4.30986 A1 2.10537 0.00056 0.00000 -0.00025 -0.00029 2.10508 A2 2.10287 -0.00008 0.00000 -0.00681 -0.00682 2.09605 A3 2.05835 -0.00037 0.00000 0.00874 0.00875 2.06709 A4 1.75249 0.00034 0.00000 -0.00689 -0.00690 1.74559 A5 2.11455 0.00020 0.00000 -0.00595 -0.00603 2.10853 A6 2.13488 0.00002 0.00000 -0.01018 -0.01044 2.12444 A7 1.77408 0.00021 0.00000 0.00745 0.00743 1.78151 A8 1.97339 0.00003 0.00000 0.00361 0.00322 1.97661 A9 1.91847 -0.00055 0.00000 0.00137 0.00136 1.91983 A10 1.56852 0.00012 0.00000 0.01350 0.01367 1.58219 A11 1.55397 0.00006 0.00000 0.01589 0.01585 1.56982 A12 2.10819 -0.00010 0.00000 -0.00465 -0.00483 2.10336 A13 2.11659 0.00032 0.00000 -0.00885 -0.00894 2.10765 A14 1.72449 -0.00019 0.00000 -0.00244 -0.00235 1.72214 A15 1.98898 -0.00007 0.00000 0.00196 0.00172 1.99070 A16 2.04139 -0.00015 0.00000 0.01247 0.01239 2.05378 A17 1.26822 0.00010 0.00000 0.01917 0.01930 1.28752 A18 1.91983 -0.00038 0.00000 -0.00160 -0.00162 1.91821 A19 2.10833 -0.00011 0.00000 -0.00462 -0.00482 2.10351 A20 1.72436 -0.00004 0.00000 -0.00187 -0.00172 1.72264 A21 2.11834 0.00040 0.00000 -0.01036 -0.01052 2.10781 A22 1.56611 0.00010 0.00000 0.01507 0.01526 1.58137 A23 1.54852 -0.00021 0.00000 0.02365 0.02364 1.57217 A24 2.03982 -0.00011 0.00000 0.01250 0.01239 2.05221 A25 1.98954 -0.00010 0.00000 0.00130 0.00093 1.99047 A26 1.75217 0.00039 0.00000 -0.00555 -0.00555 1.74662 A27 1.77758 0.00011 0.00000 0.00195 0.00191 1.77949 A28 2.11348 0.00020 0.00000 -0.00521 -0.00531 2.10817 A29 2.13351 0.00011 0.00000 -0.00888 -0.00910 2.12442 A30 1.97575 -0.00009 0.00000 0.00144 0.00104 1.97679 A31 2.10565 0.00055 0.00000 -0.00051 -0.00052 2.10513 A32 2.05809 -0.00035 0.00000 0.00892 0.00891 2.06700 A33 2.10292 -0.00009 0.00000 -0.00686 -0.00687 2.09605 A34 1.44369 0.00126 0.00000 -0.03524 -0.03523 1.40846 D1 1.03472 -0.00005 0.00000 0.00310 0.00310 1.03782 D2 2.96408 0.00053 0.00000 0.00491 0.00489 2.96897 D3 -0.56925 0.00132 0.00000 -0.03336 -0.03335 -0.60260 D4 -1.90813 -0.00068 0.00000 -0.00784 -0.00782 -1.91594 D5 0.02124 -0.00010 0.00000 -0.00602 -0.00603 0.01521 D6 2.77109 0.00069 0.00000 -0.04430 -0.04426 2.72683 D7 -0.00191 -0.00001 0.00000 0.00307 0.00307 0.00116 D8 -2.95016 -0.00063 0.00000 -0.00518 -0.00524 -2.95540 D9 2.94588 0.00064 0.00000 0.01203 0.01209 2.95797 D10 -0.00236 0.00002 0.00000 0.00378 0.00378 0.00142 D11 -0.90433 0.00067 0.00000 -0.00670 -0.00672 -0.91105 D12 1.24125 0.00049 0.00000 -0.00564 -0.00570 1.23555 D13 -3.05285 0.00042 0.00000 -0.00409 -0.00407 -3.05692 D14 -3.08767 0.00025 0.00000 -0.00037 -0.00026 -3.08793 D15 -0.94208 0.00006 0.00000 0.00070 0.00075 -0.94133 D16 1.04701 -0.00001 0.00000 0.00224 0.00238 1.04939 D17 -0.00090 -0.00004 0.00000 0.00345 0.00345 0.00254 D18 1.78263 -0.00023 0.00000 0.01914 0.01924 1.80186 D19 -0.46299 0.00003 0.00000 0.00709 0.00736 -0.45563 D20 -1.76708 0.00030 0.00000 -0.02039 -0.02021 -1.78728 D21 -1.78648 0.00024 0.00000 -0.01228 -0.01238 -1.79886 D22 -0.00295 0.00005 0.00000 0.00341 0.00341 0.00046 D23 -2.24856 0.00031 0.00000 -0.00864 -0.00846 -2.25703 D24 2.73053 0.00058 0.00000 -0.03612 -0.03603 2.69450 D25 1.77039 -0.00018 0.00000 0.02021 0.02005 1.79043 D26 -2.72927 -0.00037 0.00000 0.03591 0.03584 -2.69343 D27 1.30830 -0.00011 0.00000 0.02386 0.02396 1.33226 D28 0.00421 0.00016 0.00000 -0.00362 -0.00361 0.00060 D29 0.46127 -0.00019 0.00000 -0.00080 -0.00107 0.46020 D30 2.24480 -0.00038 0.00000 0.01489 0.01472 2.25952 D31 -0.00081 -0.00012 0.00000 0.00284 0.00284 0.00203 D32 -1.30490 0.00015 0.00000 -0.02464 -0.02472 -1.32963 D33 0.90518 -0.00061 0.00000 0.00184 0.00186 0.90704 D34 3.08852 -0.00020 0.00000 -0.00523 -0.00533 3.08318 D35 -1.23983 -0.00045 0.00000 0.00075 0.00088 -1.23896 D36 0.94351 -0.00004 0.00000 -0.00633 -0.00632 0.93719 D37 3.05358 -0.00034 0.00000 0.00020 0.00014 3.05372 D38 -1.04626 0.00006 0.00000 -0.00688 -0.00706 -1.05332 D39 -1.03170 -0.00004 0.00000 -0.00756 -0.00757 -1.03927 D40 1.91158 0.00057 0.00000 0.00267 0.00264 1.91421 D41 -2.96472 -0.00054 0.00000 -0.00381 -0.00378 -2.96849 D42 -0.02144 0.00007 0.00000 0.00642 0.00643 -0.01501 D43 0.56837 -0.00118 0.00000 0.03524 0.03523 0.60360 D44 -2.77154 -0.00057 0.00000 0.04547 0.04544 -2.72610 D45 -2.13969 0.00048 0.00000 -0.01306 -0.01305 -2.15274 D46 1.36536 -0.00017 0.00000 0.02435 0.02438 1.38974 D47 0.39973 -0.00021 0.00000 -0.00525 -0.00504 0.39469 Item Value Threshold Converged? Maximum Force 0.005573 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.046509 0.001800 NO RMS Displacement 0.010621 0.001200 NO Predicted change in Energy= 2.860413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267143 -0.029779 0.002763 2 6 0 -1.382437 -0.721950 -0.799467 3 6 0 0.436302 0.014688 -0.057105 4 6 0 0.422070 1.397457 -0.057831 5 6 0 -1.414226 2.092450 -0.796674 6 6 0 -2.282591 1.378801 0.004669 7 1 0 -2.838061 -0.555988 0.767346 8 1 0 -1.255069 -1.791159 -0.690295 9 1 0 0.297239 -0.536446 0.865371 10 1 0 0.272121 1.946720 0.864050 11 1 0 -1.310182 3.163855 -0.684118 12 1 0 -2.863830 1.890215 0.771508 13 1 0 -1.116418 1.733388 -1.777016 14 1 0 0.943851 1.956446 -0.824624 15 1 0 0.970086 -0.534178 -0.823197 16 1 0 -1.090724 -0.353251 -1.778222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380355 0.000000 3 C 2.704474 2.097986 0.000000 4 C 3.045085 2.880651 1.382843 0.000000 5 C 2.422896 2.814581 2.878978 2.097829 0.000000 6 C 1.408666 2.422822 3.042532 2.705447 1.380400 7 H 1.089693 2.145062 3.424448 3.889128 3.389350 8 H 2.146412 1.082289 2.553967 3.657878 3.888325 9 H 2.752609 2.372215 1.083535 2.146594 3.550014 10 H 3.331100 3.553399 2.146679 1.083531 2.371287 11 H 3.403951 3.888188 3.655216 2.552076 1.082313 12 H 2.152530 3.389085 3.885238 3.424580 2.145098 13 H 2.756908 2.656135 2.884954 2.331392 1.085673 14 H 3.865248 3.547683 2.148748 1.082911 2.362161 15 H 3.378799 2.360124 1.083086 2.148795 3.547509 16 H 2.158821 1.085817 2.330114 2.883274 2.655098 6 7 8 9 10 6 C 0.000000 7 H 2.152587 0.000000 8 H 3.404031 2.481175 0.000000 9 H 3.326334 3.136892 2.530624 0.000000 10 H 2.754563 3.993260 4.326666 2.483294 0.000000 11 H 2.146259 4.275324 4.955325 4.321683 2.526246 12 H 1.089690 2.446343 4.275219 3.986208 3.137824 13 H 2.158725 3.831328 3.690883 3.759359 2.991451 14 H 3.381025 4.811398 4.347164 3.080374 1.817398 15 H 3.863258 4.127019 2.559097 1.817688 3.080392 16 H 2.756675 3.094222 1.810573 2.991418 3.758831 11 12 13 14 15 11 H 0.000000 12 H 2.480892 0.000000 13 H 1.810582 3.094029 0.000000 14 H 2.560906 4.129220 2.280682 0.000000 15 H 4.346770 4.808293 3.225697 2.490762 0.000000 16 H 3.689887 3.831210 2.086797 3.222351 2.278540 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 -1.264052 0.695107 -0.282314 2 6 0 -0.382949 1.404683 0.508596 3 6 0 1.440277 0.701838 -0.255212 4 6 0 1.452224 -0.680952 -0.253259 5 6 0 -0.361506 -1.409817 0.508337 6 6 0 -1.252864 -0.713514 -0.282957 7 1 0 -1.854046 1.209665 -1.040317 8 1 0 -0.277169 2.476000 0.397071 9 1 0 1.279644 1.249327 -1.176354 10 1 0 1.301539 -1.233868 -1.172833 11 1 0 -0.238576 -2.479173 0.395345 12 1 0 -1.833568 -1.236591 -1.042298 13 1 0 -0.058691 -1.044213 1.484720 14 1 0 1.993741 -1.229211 0.507575 15 1 0 1.972821 1.261460 0.503929 16 1 0 -0.072475 1.042539 1.484022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4108860 3.8973113 2.4706339 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 144.2102112177 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: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\4 TS\TS MP6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000176 -0.000627 -0.008039 Ang= 0.92 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) = 0.112715960032 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.002606850 0.003793348 0.002483075 2 6 0.006267158 -0.000591626 -0.000671537 3 6 -0.003467456 -0.006018756 -0.001573094 4 6 -0.003850473 0.005814316 -0.001527863 5 6 0.006267532 0.000853898 -0.000568883 6 6 -0.002505247 -0.003854279 0.002467945 7 1 -0.000261115 -0.000034888 -0.000169873 8 1 -0.000093589 -0.000093729 -0.000099911 9 1 0.000272866 0.000012272 0.000258739 10 1 0.000285737 -0.000018954 0.000280524 11 1 -0.000128859 0.000115227 -0.000145609 12 1 -0.000280096 0.000033165 -0.000189309 13 1 -0.000361566 -0.000001232 -0.000294987 14 1 0.000438125 0.000010384 -0.000027128 15 1 0.000456419 0.000033598 0.000055202 16 1 -0.000432586 -0.000052744 -0.000277289 ------------------------------------------------------------------- Cartesian Forces: Max 0.006267532 RMS 0.002227483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004697082 RMS 0.000899157 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 --- -0.07617 0.00178 0.00790 0.00929 0.01039 Eigenvalues --- 0.01307 0.01457 0.01518 0.01692 0.01957 Eigenvalues --- 0.02109 0.02382 0.02642 0.02864 0.03349 Eigenvalues --- 0.03404 0.04097 0.04694 0.05071 0.05520 Eigenvalues --- 0.05982 0.06234 0.07007 0.08140 0.09330 Eigenvalues --- 0.10757 0.10977 0.12150 0.21743 0.22619 Eigenvalues --- 0.24352 0.26076 0.26419 0.27097 0.27203 Eigenvalues --- 0.27311 0.27686 0.27894 0.39649 0.60357 Eigenvalues --- 0.61793 0.67961 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 0.54104 0.50087 0.22767 0.21131 -0.19929 D44 A34 D24 D26 R2 1 -0.18484 0.17967 0.15532 -0.14801 0.13402 RFO step: Lambda0=4.513913685D-04 Lambda=-1.31112631D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574188 RMS(Int)= 0.00005044 Iteration 2 RMS(Cart)= 0.00003985 RMS(Int)= 0.00002690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60849 0.00420 0.00000 -0.00181 -0.00182 2.60667 R2 2.66199 -0.00174 0.00000 0.00462 0.00462 2.66661 R3 2.05922 0.00003 0.00000 0.00009 0.00009 2.05931 R4 3.96462 -0.00295 0.00000 0.03330 0.03331 3.99793 R5 2.04523 0.00007 0.00000 -0.00061 -0.00061 2.04462 R6 2.05190 0.00026 0.00000 -0.00047 -0.00044 2.05145 R7 2.61319 0.00470 0.00000 -0.00277 -0.00277 2.61042 R8 2.04759 0.00018 0.00000 -0.00029 -0.00029 2.04730 R9 2.04674 0.00017 0.00000 -0.00039 -0.00039 2.04635 R10 4.40328 -0.00046 0.00000 0.00345 0.00342 4.40670 R11 3.96432 -0.00263 0.00000 0.03438 0.03440 3.99872 R12 2.04758 0.00019 0.00000 -0.00031 -0.00031 2.04726 R13 4.40569 -0.00067 0.00000 -0.00310 -0.00313 4.40257 R14 2.04641 0.00036 0.00000 -0.00006 -0.00007 2.04634 R15 2.60858 0.00414 0.00000 -0.00204 -0.00204 2.60654 R16 2.04528 0.00009 0.00000 -0.00066 -0.00066 2.04462 R17 2.05163 0.00022 0.00000 -0.00033 -0.00027 2.05135 R18 2.05922 0.00003 0.00000 0.00011 0.00011 2.05932 R19 4.30986 -0.00013 0.00000 -0.01979 -0.01980 4.29007 A1 2.10508 0.00008 0.00000 0.00256 0.00254 2.10763 A2 2.09605 0.00000 0.00000 0.00067 0.00067 2.09672 A3 2.06709 -0.00007 0.00000 -0.00226 -0.00226 2.06484 A4 1.74559 -0.00030 0.00000 -0.00136 -0.00137 1.74422 A5 2.10853 0.00002 0.00000 0.00267 0.00266 2.11119 A6 2.12444 -0.00036 0.00000 0.00096 0.00091 2.12535 A7 1.78151 0.00005 0.00000 0.00061 0.00061 1.78212 A8 1.97661 0.00001 0.00000 0.00211 0.00205 1.97866 A9 1.91983 0.00000 0.00000 -0.00203 -0.00203 1.91780 A10 1.58219 0.00004 0.00000 -0.01030 -0.01027 1.57192 A11 1.56982 0.00018 0.00000 -0.00565 -0.00566 1.56416 A12 2.10336 0.00002 0.00000 0.00278 0.00271 2.10607 A13 2.10765 -0.00016 0.00000 0.00258 0.00254 2.11019 A14 1.72214 -0.00019 0.00000 -0.00077 -0.00074 1.72139 A15 1.99070 0.00005 0.00000 0.00225 0.00217 1.99288 A16 2.05378 0.00021 0.00000 -0.01095 -0.01096 2.04282 A17 1.28752 0.00017 0.00000 -0.00548 -0.00548 1.28204 A18 1.91821 0.00000 0.00000 0.00030 0.00029 1.91850 A19 2.10351 0.00003 0.00000 0.00262 0.00257 2.10607 A20 1.72264 -0.00016 0.00000 -0.00081 -0.00076 1.72188 A21 2.10781 -0.00027 0.00000 0.00252 0.00246 2.11028 A22 1.58137 0.00003 0.00000 -0.00985 -0.00981 1.57156 A23 1.57217 0.00029 0.00000 -0.00972 -0.00971 1.56246 A24 2.05221 0.00020 0.00000 -0.00933 -0.00937 2.04284 A25 1.99047 0.00012 0.00000 0.00296 0.00285 1.99332 A26 1.74662 -0.00034 0.00000 -0.00233 -0.00234 1.74427 A27 1.77949 0.00007 0.00000 0.00391 0.00390 1.78339 A28 2.10817 0.00008 0.00000 0.00311 0.00309 2.11126 A29 2.12442 -0.00024 0.00000 0.00158 0.00151 2.12593 A30 1.97679 -0.00006 0.00000 0.00175 0.00169 1.97848 A31 2.10513 0.00004 0.00000 0.00243 0.00243 2.10756 A32 2.06700 -0.00005 0.00000 -0.00208 -0.00209 2.06492 A33 2.09605 0.00001 0.00000 0.00071 0.00070 2.09675 A34 1.40846 -0.00082 0.00000 0.01566 0.01569 1.42415 D1 1.03782 0.00027 0.00000 0.00295 0.00297 1.04078 D2 2.96897 0.00013 0.00000 0.00386 0.00386 2.97283 D3 -0.60260 -0.00078 0.00000 0.02032 0.02033 -0.58228 D4 -1.91594 0.00022 0.00000 -0.00286 -0.00285 -1.91879 D5 0.01521 0.00008 0.00000 -0.00195 -0.00196 0.01326 D6 2.72683 -0.00083 0.00000 0.01451 0.01451 2.74133 D7 0.00116 -0.00001 0.00000 -0.00243 -0.00243 -0.00128 D8 -2.95540 -0.00007 0.00000 -0.00895 -0.00894 -2.96435 D9 2.95797 0.00004 0.00000 0.00358 0.00358 2.96155 D10 0.00142 -0.00001 0.00000 -0.00293 -0.00293 -0.00152 D11 -0.91105 -0.00013 0.00000 0.00342 0.00341 -0.90764 D12 1.23555 -0.00009 0.00000 0.00140 0.00139 1.23694 D13 -3.05692 -0.00004 0.00000 0.00354 0.00355 -3.05337 D14 -3.08793 -0.00005 0.00000 0.00082 0.00083 -3.08710 D15 -0.94133 -0.00001 0.00000 -0.00120 -0.00119 -0.94252 D16 1.04939 0.00004 0.00000 0.00094 0.00096 1.05035 D17 0.00254 0.00002 0.00000 -0.00275 -0.00275 -0.00021 D18 1.80186 0.00008 0.00000 -0.01370 -0.01368 1.78818 D19 -0.45563 -0.00007 0.00000 -0.00220 -0.00216 -0.45778 D20 -1.78728 -0.00020 0.00000 0.00810 0.00812 -1.77917 D21 -1.79886 -0.00004 0.00000 0.01031 0.01029 -1.78856 D22 0.00046 0.00002 0.00000 -0.00064 -0.00064 -0.00018 D23 -2.25703 -0.00013 0.00000 0.01085 0.01089 -2.24614 D24 2.69450 -0.00027 0.00000 0.02115 0.02116 2.71566 D25 1.79043 0.00018 0.00000 -0.01002 -0.01005 1.78038 D26 -2.69343 0.00023 0.00000 -0.02097 -0.02098 -2.71442 D27 1.33226 0.00008 0.00000 -0.00948 -0.00945 1.32281 D28 0.00060 -0.00005 0.00000 0.00082 0.00082 0.00142 D29 0.46020 0.00009 0.00000 -0.00323 -0.00326 0.45694 D30 2.25952 0.00014 0.00000 -0.01417 -0.01420 2.24533 D31 0.00203 -0.00001 0.00000 -0.00268 -0.00267 -0.00063 D32 -1.32963 -0.00014 0.00000 0.00762 0.00761 -1.32202 D33 0.90704 0.00010 0.00000 0.00063 0.00065 0.90769 D34 3.08318 0.00009 0.00000 0.00453 0.00453 3.08771 D35 -1.23896 0.00006 0.00000 0.00201 0.00206 -1.23690 D36 0.93719 0.00004 0.00000 0.00592 0.00593 0.94312 D37 3.05372 -0.00006 0.00000 -0.00076 -0.00077 3.05296 D38 -1.05332 -0.00008 0.00000 0.00314 0.00311 -1.05021 D39 -1.03927 -0.00016 0.00000 0.00056 0.00054 -1.03873 D40 1.91421 -0.00011 0.00000 0.00690 0.00688 1.92109 D41 -2.96849 -0.00004 0.00000 -0.00392 -0.00392 -2.97241 D42 -0.01501 0.00001 0.00000 0.00242 0.00242 -0.01259 D43 0.60360 0.00059 0.00000 -0.02221 -0.02220 0.58140 D44 -2.72610 0.00064 0.00000 -0.01587 -0.01586 -2.74196 D45 -2.15274 -0.00027 0.00000 0.01266 0.01265 -2.14009 D46 1.38974 0.00028 0.00000 -0.00469 -0.00469 1.38505 D47 0.39469 0.00016 0.00000 0.00122 0.00123 0.39592 Item Value Threshold Converged? Maximum Force 0.004697 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.022514 0.001800 NO RMS Displacement 0.005742 0.001200 NO Predicted change in Energy= 1.613641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268410 -0.030237 0.004106 2 6 0 -1.388983 -0.725181 -0.799876 3 6 0 0.448216 0.014613 -0.056084 4 6 0 0.432483 1.395900 -0.054862 5 6 0 -1.420863 2.096518 -0.797720 6 6 0 -2.284859 1.380775 0.004622 7 1 0 -2.840639 -0.553966 0.769482 8 1 0 -1.263062 -1.794456 -0.692910 9 1 0 0.301232 -0.540516 0.862581 10 1 0 0.272753 1.945905 0.864736 11 1 0 -1.319655 3.168306 -0.689667 12 1 0 -2.870274 1.890525 0.769469 13 1 0 -1.107702 1.730541 -1.770534 14 1 0 0.943928 1.958709 -0.825766 15 1 0 0.973458 -0.534940 -0.827281 16 1 0 -1.086634 -0.351230 -1.773136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379393 0.000000 3 C 2.717662 2.115613 0.000000 4 C 3.054860 2.893401 1.381377 0.000000 5 C 2.425768 2.821880 2.894444 2.116033 0.000000 6 C 1.411109 2.425874 3.056106 2.718035 1.379323 7 H 1.089743 2.144646 3.438228 3.898057 3.390716 8 H 2.146863 1.081964 2.570360 3.668835 3.895583 9 H 2.756887 2.377960 1.083383 2.146774 3.560360 10 H 3.332166 3.559072 2.146761 1.083365 2.377978 11 H 3.407659 3.895663 3.670500 2.571845 1.081965 12 H 2.153451 3.391016 3.900380 3.439823 2.144600 13 H 2.756253 2.655534 2.881774 2.329739 1.085530 14 H 3.868295 3.556179 2.148872 1.082877 2.368969 15 H 3.384618 2.370247 1.082882 2.148821 3.557839 16 H 2.158291 1.085582 2.331925 2.883167 2.656053 6 7 8 9 10 6 C 0.000000 7 H 2.153398 0.000000 8 H 3.407743 2.483174 0.000000 9 H 3.333965 3.143279 2.537506 0.000000 10 H 2.756909 3.993950 4.333046 2.486585 0.000000 11 H 2.146840 4.277595 4.963086 4.334986 2.538935 12 H 1.089746 2.444671 4.277940 3.997134 3.144958 13 H 2.158521 3.830629 3.689310 3.751811 2.982730 14 H 3.383581 4.814696 4.355996 3.083780 1.818911 15 H 3.870227 4.134895 2.570303 1.818669 3.083586 16 H 2.756086 3.095568 1.811330 2.984797 3.752750 11 12 13 14 15 11 H 0.000000 12 H 2.483188 0.000000 13 H 1.811178 3.095783 0.000000 14 H 2.570107 4.134920 2.270205 0.000000 15 H 4.357905 4.817341 3.217663 2.493825 0.000000 16 H 3.689897 3.830363 2.081879 3.218154 2.274285 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 -1.256960 0.711088 -0.284811 2 6 0 -0.373669 1.412370 0.509372 3 6 0 1.460394 0.684506 -0.253677 4 6 0 1.453929 -0.696856 -0.254054 5 6 0 -0.386615 -1.409480 0.508941 6 6 0 -1.263935 -0.700004 -0.284459 7 1 0 -1.840851 1.230533 -1.044276 8 1 0 -0.256086 2.482406 0.400540 9 1 0 1.299864 1.238120 -1.170989 10 1 0 1.288067 -1.248437 -1.171620 11 1 0 -0.279370 -2.480625 0.400336 12 1 0 -1.854062 -1.214102 -1.042747 13 1 0 -0.065529 -1.040862 1.478167 14 1 0 1.977362 -1.255786 0.511608 15 1 0 1.990154 1.238006 0.511585 16 1 0 -0.058420 1.041005 1.479524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985327 3.8646129 2.4540302 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 144.0376228028 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: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\4 TS\TS MP6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000145 0.000907 0.006036 Ang= -0.70 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) = 0.112860267486 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006330 -0.000429112 0.000021093 2 6 -0.000340823 -0.000091235 -0.000187045 3 6 0.000416116 0.000179549 0.000189157 4 6 0.000450298 -0.000141025 0.000201362 5 6 -0.000346116 0.000086270 -0.000224749 6 6 0.000003191 0.000404577 0.000035545 7 1 -0.000003699 -0.000013243 0.000000025 8 1 0.000051347 0.000031407 0.000015748 9 1 -0.000067033 0.000013328 -0.000039509 10 1 -0.000058637 -0.000004158 -0.000045554 11 1 0.000057810 -0.000037502 0.000031641 12 1 0.000018499 0.000010235 0.000018472 13 1 -0.000084887 0.000005987 -0.000052876 14 1 -0.000012931 -0.000008489 0.000037449 15 1 -0.000097316 0.000000748 -0.000010650 16 1 0.000007852 -0.000007337 0.000009890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450298 RMS 0.000160404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387576 RMS 0.000060778 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08295 0.00180 0.00812 0.00952 0.01043 Eigenvalues --- 0.01338 0.01484 0.01530 0.01714 0.01940 Eigenvalues --- 0.02111 0.02429 0.02645 0.02919 0.03398 Eigenvalues --- 0.03490 0.04128 0.04676 0.05072 0.05526 Eigenvalues --- 0.05985 0.06225 0.07007 0.08147 0.09305 Eigenvalues --- 0.10757 0.10977 0.12151 0.21760 0.22631 Eigenvalues --- 0.24358 0.26076 0.26419 0.27099 0.27201 Eigenvalues --- 0.27309 0.27686 0.27894 0.39610 0.60359 Eigenvalues --- 0.61788 0.67832 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 0.54333 0.50300 0.22351 0.20946 -0.19589 D44 A34 D24 D26 R2 1 -0.18285 0.18192 0.15393 -0.14703 0.14283 RFO step: Lambda0=2.254261203D-06 Lambda=-2.33502788D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116102 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60667 -0.00002 0.00000 0.00072 0.00072 2.60740 R2 2.66661 0.00039 0.00000 0.00011 0.00011 2.66672 R3 2.05931 0.00001 0.00000 -0.00016 -0.00016 2.05916 R4 3.99793 0.00026 0.00000 -0.00197 -0.00197 3.99596 R5 2.04462 -0.00002 0.00000 -0.00009 -0.00009 2.04453 R6 2.05145 -0.00002 0.00000 -0.00002 -0.00002 2.05144 R7 2.61042 -0.00007 0.00000 0.00076 0.00076 2.61118 R8 2.04730 -0.00003 0.00000 -0.00009 -0.00009 2.04721 R9 2.04635 -0.00004 0.00000 -0.00014 -0.00014 2.04621 R10 4.40670 0.00006 0.00000 0.00089 0.00089 4.40759 R11 3.99872 0.00024 0.00000 -0.00233 -0.00233 3.99639 R12 2.04726 -0.00003 0.00000 -0.00009 -0.00009 2.04717 R13 4.40257 0.00012 0.00000 0.00445 0.00445 4.40701 R14 2.04634 -0.00006 0.00000 -0.00015 -0.00016 2.04619 R15 2.60654 0.00001 0.00000 0.00081 0.00081 2.60735 R16 2.04462 -0.00003 0.00000 -0.00010 -0.00010 2.04451 R17 2.05135 -0.00002 0.00000 0.00004 0.00004 2.05140 R18 2.05932 0.00001 0.00000 -0.00015 -0.00015 2.05917 R19 4.29007 0.00007 0.00000 0.00665 0.00665 4.29672 A1 2.10763 -0.00005 0.00000 -0.00086 -0.00086 2.10677 A2 2.09672 0.00001 0.00000 0.00021 0.00021 2.09693 A3 2.06484 0.00004 0.00000 0.00059 0.00059 2.06543 A4 1.74422 0.00003 0.00000 0.00000 0.00000 1.74422 A5 2.11119 -0.00001 0.00000 0.00002 0.00002 2.11120 A6 2.12535 0.00003 0.00000 -0.00022 -0.00022 2.12513 A7 1.78212 -0.00003 0.00000 -0.00081 -0.00081 1.78132 A8 1.97866 0.00001 0.00000 -0.00002 -0.00002 1.97864 A9 1.91780 0.00002 0.00000 0.00014 0.00014 1.91794 A10 1.57192 -0.00002 0.00000 0.00012 0.00012 1.57204 A11 1.56416 -0.00004 0.00000 -0.00048 -0.00048 1.56368 A12 2.10607 0.00001 0.00000 -0.00031 -0.00031 2.10576 A13 2.11019 0.00000 0.00000 -0.00005 -0.00005 2.11014 A14 1.72139 0.00002 0.00000 -0.00028 -0.00028 1.72112 A15 1.99288 0.00000 0.00000 0.00048 0.00048 1.99336 A16 2.04282 -0.00004 0.00000 0.00020 0.00020 2.04301 A17 1.28204 -0.00003 0.00000 -0.00009 -0.00009 1.28195 A18 1.91850 0.00000 0.00000 -0.00066 -0.00066 1.91784 A19 2.10607 0.00002 0.00000 -0.00024 -0.00024 2.10584 A20 1.72188 0.00000 0.00000 -0.00086 -0.00086 1.72102 A21 2.11028 0.00000 0.00000 -0.00014 -0.00014 2.11013 A22 1.57156 -0.00001 0.00000 0.00050 0.00050 1.57206 A23 1.56246 -0.00003 0.00000 0.00074 0.00074 1.56320 A24 2.04284 -0.00003 0.00000 0.00023 0.00023 2.04307 A25 1.99332 -0.00001 0.00000 0.00019 0.00019 1.99351 A26 1.74427 0.00003 0.00000 -0.00020 -0.00020 1.74408 A27 1.78339 -0.00004 0.00000 -0.00222 -0.00222 1.78117 A28 2.11126 -0.00001 0.00000 0.00002 0.00002 2.11128 A29 2.12593 0.00002 0.00000 -0.00053 -0.00053 2.12540 A30 1.97848 0.00001 0.00000 0.00013 0.00013 1.97861 A31 2.10756 -0.00004 0.00000 -0.00073 -0.00073 2.10683 A32 2.06492 0.00003 0.00000 0.00049 0.00049 2.06540 A33 2.09675 0.00001 0.00000 0.00016 0.00016 2.09690 A34 1.42415 0.00004 0.00000 -0.00346 -0.00346 1.42069 D1 1.04078 -0.00003 0.00000 -0.00019 -0.00019 1.04060 D2 2.97283 -0.00005 0.00000 -0.00118 -0.00118 2.97165 D3 -0.58228 0.00005 0.00000 -0.00184 -0.00184 -0.58411 D4 -1.91879 -0.00002 0.00000 0.00015 0.00015 -1.91864 D5 0.01326 -0.00004 0.00000 -0.00085 -0.00085 0.01241 D6 2.74133 0.00006 0.00000 -0.00151 -0.00151 2.73983 D7 -0.00128 0.00001 0.00000 0.00135 0.00135 0.00007 D8 -2.96435 0.00002 0.00000 0.00189 0.00189 -2.96246 D9 2.96155 0.00000 0.00000 0.00099 0.00098 2.96254 D10 -0.00152 0.00001 0.00000 0.00153 0.00153 0.00001 D11 -0.90764 -0.00003 0.00000 -0.00107 -0.00107 -0.90871 D12 1.23694 -0.00002 0.00000 -0.00132 -0.00132 1.23561 D13 -3.05337 -0.00002 0.00000 -0.00084 -0.00084 -3.05421 D14 -3.08710 -0.00003 0.00000 -0.00080 -0.00080 -3.08790 D15 -0.94252 -0.00002 0.00000 -0.00105 -0.00105 -0.94357 D16 1.05035 -0.00001 0.00000 -0.00057 -0.00057 1.04979 D17 -0.00021 0.00000 0.00000 0.00010 0.00010 -0.00010 D18 1.78818 -0.00001 0.00000 0.00016 0.00016 1.78834 D19 -0.45778 0.00002 0.00000 0.00077 0.00077 -0.45701 D20 -1.77917 0.00003 0.00000 -0.00031 -0.00031 -1.77947 D21 -1.78856 0.00001 0.00000 0.00001 0.00001 -1.78856 D22 -0.00018 0.00000 0.00000 0.00007 0.00007 -0.00011 D23 -2.24614 0.00003 0.00000 0.00068 0.00068 -2.24546 D24 2.71566 0.00004 0.00000 -0.00040 -0.00040 2.71526 D25 1.78038 -0.00004 0.00000 -0.00044 -0.00044 1.77994 D26 -2.71442 -0.00005 0.00000 -0.00038 -0.00038 -2.71480 D27 1.32281 -0.00002 0.00000 0.00023 0.00023 1.32304 D28 0.00142 0.00000 0.00000 -0.00085 -0.00085 0.00057 D29 0.45694 -0.00002 0.00000 -0.00018 -0.00018 0.45676 D30 2.24533 -0.00002 0.00000 -0.00012 -0.00012 2.24521 D31 -0.00063 0.00000 0.00000 0.00049 0.00049 -0.00014 D32 -1.32202 0.00002 0.00000 -0.00059 -0.00059 -1.32261 D33 0.90769 0.00002 0.00000 0.00118 0.00118 0.90887 D34 3.08771 0.00001 0.00000 0.00032 0.00032 3.08803 D35 -1.23690 0.00001 0.00000 0.00138 0.00138 -1.23552 D36 0.94312 0.00000 0.00000 0.00052 0.00052 0.94364 D37 3.05296 0.00002 0.00000 0.00119 0.00119 3.05415 D38 -1.05021 0.00001 0.00000 0.00033 0.00033 -1.04988 D39 -1.03873 0.00000 0.00000 -0.00190 -0.00190 -1.04063 D40 1.92109 -0.00001 0.00000 -0.00241 -0.00241 1.91868 D41 -2.97241 0.00003 0.00000 0.00098 0.00098 -2.97143 D42 -0.01259 0.00002 0.00000 0.00046 0.00046 -0.01212 D43 0.58140 -0.00004 0.00000 0.00204 0.00204 0.58344 D44 -2.74196 -0.00004 0.00000 0.00152 0.00152 -2.74044 D45 -2.14009 0.00001 0.00000 -0.00179 -0.00179 -2.14188 D46 1.38505 -0.00004 0.00000 -0.00080 -0.00080 1.38425 D47 0.39592 -0.00002 0.00000 -0.00011 -0.00011 0.39581 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004658 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy=-4.037329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268535 -0.030483 0.004264 2 6 0 -1.388409 -0.724691 -0.800244 3 6 0 0.447424 0.014784 -0.055736 4 6 0 0.431910 1.396475 -0.054659 5 6 0 -1.420263 2.095594 -0.798346 6 6 0 -2.284419 1.380593 0.005223 7 1 0 -2.840748 -0.554744 0.769170 8 1 0 -1.261477 -1.793819 -0.693482 9 1 0 0.299815 -0.539918 0.863034 10 1 0 0.271809 1.946354 0.864895 11 1 0 -1.317268 3.167128 -0.690014 12 1 0 -2.868281 1.890781 0.770850 13 1 0 -1.110167 1.729533 -1.772135 14 1 0 0.944191 1.958952 -0.825135 15 1 0 0.972636 -0.534849 -0.826789 16 1 0 -1.087234 -0.350424 -1.773736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379776 0.000000 3 C 2.716999 2.114569 0.000000 4 C 3.054846 2.892889 1.381778 0.000000 5 C 2.425686 2.820466 2.893008 2.114801 0.000000 6 C 1.411165 2.425662 3.054852 2.717036 1.379752 7 H 1.089660 2.145048 3.437573 3.898236 3.391044 8 H 2.147178 1.081917 2.568679 3.667920 3.894066 9 H 2.755618 2.377128 1.083338 2.146911 3.558761 10 H 3.331954 3.558581 2.146942 1.083318 2.377341 11 H 3.407587 3.894030 3.667931 2.568756 1.081909 12 H 2.153742 3.391026 3.898270 3.437596 2.145013 13 H 2.755914 2.654281 2.883136 2.332091 1.085553 14 H 3.868767 3.555782 2.149079 1.082795 2.368550 15 H 3.383818 2.368814 1.082805 2.149088 3.556123 16 H 2.158500 1.085573 2.332397 2.883519 2.654299 6 7 8 9 10 6 C 0.000000 7 H 2.153752 0.000000 8 H 3.407565 2.483698 0.000000 9 H 3.332037 3.142001 2.536266 0.000000 10 H 2.755617 3.994079 4.332251 2.486430 0.000000 11 H 2.147194 4.278147 4.961262 4.332333 2.536375 12 H 1.089666 2.445681 4.278127 3.994200 3.141990 13 H 2.158617 3.830282 3.687872 3.752675 2.985095 14 H 3.383477 4.815209 4.354951 3.083745 1.818916 15 H 3.869053 4.133930 2.567886 1.818850 3.083718 16 H 2.755788 3.095631 1.811270 2.985360 3.752940 11 12 13 14 15 11 H 0.000000 12 H 2.483712 0.000000 13 H 1.811230 3.095761 0.000000 14 H 2.567517 4.133613 2.273725 0.000000 15 H 4.355112 4.815473 3.218567 2.493963 0.000000 16 H 3.687891 3.830150 2.080084 3.218656 2.274596 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 -1.260101 0.705973 -0.284980 2 6 0 -0.379068 1.410320 0.509664 3 6 0 1.456678 0.690466 -0.254044 4 6 0 1.456281 -0.691312 -0.254171 5 6 0 -0.380062 -1.410146 0.509704 6 6 0 -1.260545 -0.705192 -0.284969 7 1 0 -1.846172 1.223420 -1.044010 8 1 0 -0.264998 2.480699 0.400943 9 1 0 1.293180 1.242892 -1.171494 10 1 0 1.292377 -1.243538 -1.171647 11 1 0 -0.266507 -2.480563 0.400882 12 1 0 -1.846947 -1.222261 -1.044010 13 1 0 -0.063588 -1.040048 1.479908 14 1 0 1.982905 -1.247624 0.511092 15 1 0 1.984063 1.246339 0.511029 16 1 0 -0.063412 1.040036 1.480086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993021 3.8662189 2.4556443 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 144.0483052200 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: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\4 TS\TS MP6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000053 -0.000036 -0.002090 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860292718 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038940 0.000004210 -0.000015339 2 6 -0.000063575 0.000009845 -0.000001647 3 6 0.000021993 0.000070190 0.000020375 4 6 0.000008175 -0.000082805 -0.000005306 5 6 -0.000030213 -0.000010025 0.000024161 6 6 0.000025180 0.000001196 -0.000023509 7 1 -0.000002148 -0.000003275 -0.000004720 8 1 -0.000005148 -0.000000223 0.000002700 9 1 0.000015693 0.000005043 -0.000000743 10 1 0.000015237 -0.000002808 -0.000000864 11 1 -0.000021309 0.000005062 -0.000001080 12 1 -0.000005543 0.000003709 -0.000007458 13 1 -0.000045195 0.000004742 -0.000021014 14 1 0.000043830 -0.000000371 0.000027196 15 1 0.000016741 0.000004210 0.000013808 16 1 -0.000012659 -0.000008701 -0.000006559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082805 RMS 0.000024398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064527 RMS 0.000012154 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08022 0.00179 0.00799 0.00901 0.01041 Eigenvalues --- 0.01333 0.01448 0.01536 0.01657 0.01939 Eigenvalues --- 0.02113 0.02454 0.02645 0.02891 0.03387 Eigenvalues --- 0.03514 0.04150 0.04645 0.05068 0.05521 Eigenvalues --- 0.05985 0.06198 0.06971 0.08149 0.09242 Eigenvalues --- 0.10751 0.10976 0.12151 0.21757 0.22629 Eigenvalues --- 0.24358 0.26076 0.26421 0.27099 0.27201 Eigenvalues --- 0.27310 0.27686 0.27894 0.39721 0.60360 Eigenvalues --- 0.61788 0.68015 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 0.54288 0.50123 0.22023 0.20660 -0.19444 D44 A34 D24 D26 R2 1 -0.18201 0.17466 0.15947 -0.15499 0.14332 RFO step: Lambda0=2.474892748D-08 Lambda=-1.62890894D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020296 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60740 -0.00004 0.00000 0.00002 0.00002 2.60742 R2 2.66672 -0.00002 0.00000 -0.00012 -0.00012 2.66660 R3 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R4 3.99596 0.00004 0.00000 0.00013 0.00013 3.99609 R5 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R6 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R7 2.61118 -0.00006 0.00000 -0.00001 -0.00001 2.61118 R8 2.04721 -0.00001 0.00000 -0.00001 -0.00001 2.04720 R9 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 4.40759 0.00002 0.00000 0.00047 0.00047 4.40807 R11 3.99639 0.00003 0.00000 0.00009 0.00009 3.99648 R12 2.04717 0.00000 0.00000 0.00001 0.00001 2.04718 R13 4.40701 0.00002 0.00000 0.00059 0.00059 4.40760 R14 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04618 R15 2.60735 -0.00004 0.00000 0.00003 0.00003 2.60738 R16 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 R17 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R18 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R19 4.29672 0.00003 0.00000 0.00179 0.00179 4.29851 A1 2.10677 0.00001 0.00000 0.00008 0.00008 2.10684 A2 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A3 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A4 1.74422 0.00000 0.00000 -0.00007 -0.00007 1.74414 A5 2.11120 0.00000 0.00000 -0.00006 -0.00006 2.11114 A6 2.12513 0.00001 0.00000 0.00005 0.00005 2.12518 A7 1.78132 0.00000 0.00000 -0.00004 -0.00004 1.78128 A8 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A9 1.91794 -0.00001 0.00000 -0.00007 -0.00007 1.91787 A10 1.57204 0.00001 0.00000 -0.00004 -0.00004 1.57200 A11 1.56368 0.00001 0.00000 0.00034 0.00034 1.56402 A12 2.10576 -0.00001 0.00000 -0.00003 -0.00003 2.10573 A13 2.11014 0.00000 0.00000 -0.00002 -0.00002 2.11012 A14 1.72112 0.00000 0.00000 0.00005 0.00005 1.72117 A15 1.99336 0.00000 0.00000 -0.00004 -0.00004 1.99331 A16 2.04301 0.00000 0.00000 -0.00011 -0.00011 2.04290 A17 1.28195 0.00001 0.00000 0.00031 0.00031 1.28226 A18 1.91784 0.00000 0.00000 0.00008 0.00008 1.91792 A19 2.10584 -0.00001 0.00000 -0.00010 -0.00010 2.10574 A20 1.72102 0.00001 0.00000 0.00003 0.00003 1.72105 A21 2.11013 0.00000 0.00000 0.00003 0.00003 2.11017 A22 1.57206 0.00000 0.00000 -0.00007 -0.00007 1.57199 A23 1.56320 0.00000 0.00000 0.00047 0.00047 1.56367 A24 2.04307 0.00000 0.00000 -0.00010 -0.00010 2.04296 A25 1.99351 0.00000 0.00000 -0.00014 -0.00014 1.99338 A26 1.74408 0.00000 0.00000 -0.00007 -0.00007 1.74401 A27 1.78117 0.00001 0.00000 0.00032 0.00032 1.78149 A28 2.11128 -0.00001 0.00000 -0.00009 -0.00009 2.11118 A29 2.12540 0.00000 0.00000 -0.00010 -0.00010 2.12530 A30 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A32 2.06540 0.00000 0.00000 0.00004 0.00004 2.06545 A33 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A34 1.42069 0.00001 0.00000 -0.00034 -0.00034 1.42035 D1 1.04060 0.00000 0.00000 0.00016 0.00016 1.04076 D2 2.97165 0.00000 0.00000 0.00004 0.00004 2.97169 D3 -0.58411 0.00000 0.00000 -0.00004 -0.00004 -0.58415 D4 -1.91864 -0.00001 0.00000 0.00007 0.00007 -1.91858 D5 0.01241 0.00000 0.00000 -0.00006 -0.00006 0.01235 D6 2.73983 0.00000 0.00000 -0.00013 -0.00013 2.73970 D7 0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00014 D8 -2.96246 -0.00001 0.00000 -0.00025 -0.00025 -2.96270 D9 2.96254 0.00000 0.00000 -0.00013 -0.00013 2.96241 D10 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00015 D11 -0.90871 0.00001 0.00000 0.00012 0.00012 -0.90859 D12 1.23561 0.00000 0.00000 0.00005 0.00005 1.23567 D13 -3.05421 0.00000 0.00000 0.00001 0.00001 -3.05420 D14 -3.08790 0.00001 0.00000 0.00023 0.00023 -3.08767 D15 -0.94357 0.00000 0.00000 0.00016 0.00016 -0.94341 D16 1.04979 0.00000 0.00000 0.00012 0.00012 1.04991 D17 -0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00025 D18 1.78834 0.00001 0.00000 -0.00023 -0.00023 1.78811 D19 -0.45701 0.00000 0.00000 -0.00006 -0.00006 -0.45706 D20 -1.77947 -0.00001 0.00000 -0.00081 -0.00081 -1.78028 D21 -1.78856 0.00000 0.00000 -0.00003 -0.00003 -1.78859 D22 -0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00023 D23 -2.24546 0.00000 0.00000 0.00006 0.00006 -2.24540 D24 2.71526 -0.00001 0.00000 -0.00070 -0.00070 2.71457 D25 1.77994 0.00001 0.00000 0.00023 0.00023 1.78017 D26 -2.71480 0.00001 0.00000 0.00014 0.00014 -2.71466 D27 1.32304 0.00001 0.00000 0.00032 0.00032 1.32335 D28 0.00057 0.00000 0.00000 -0.00044 -0.00044 0.00013 D29 0.45676 0.00000 0.00000 -0.00016 -0.00016 0.45660 D30 2.24521 0.00000 0.00000 -0.00025 -0.00025 2.24496 D31 -0.00014 0.00000 0.00000 -0.00007 -0.00007 -0.00021 D32 -1.32261 -0.00001 0.00000 -0.00082 -0.00082 -1.32343 D33 0.90887 -0.00001 0.00000 0.00011 0.00011 0.90898 D34 3.08803 -0.00001 0.00000 0.00009 0.00009 3.08813 D35 -1.23552 0.00000 0.00000 0.00022 0.00022 -1.23530 D36 0.94364 0.00000 0.00000 0.00021 0.00021 0.94385 D37 3.05415 0.00000 0.00000 0.00036 0.00036 3.05451 D38 -1.04988 0.00000 0.00000 0.00035 0.00035 -1.04953 D39 -1.04063 0.00001 0.00000 0.00010 0.00010 -1.04053 D40 1.91868 0.00001 0.00000 0.00015 0.00015 1.91883 D41 -2.97143 -0.00001 0.00000 -0.00020 -0.00020 -2.97163 D42 -0.01212 0.00000 0.00000 -0.00016 -0.00016 -0.01228 D43 0.58344 0.00000 0.00000 0.00037 0.00037 0.58381 D44 -2.74044 0.00001 0.00000 0.00042 0.00042 -2.74002 D45 -2.14188 0.00000 0.00000 -0.00007 -0.00007 -2.14195 D46 1.38425 0.00001 0.00000 0.00048 0.00048 1.38474 D47 0.39581 0.00000 0.00000 -0.00002 -0.00002 0.39579 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-6.907119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4112 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3324 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,13) 2.3321 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 2.2737 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7089 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1454 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3402 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9364 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.963 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7611 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0621 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.3677 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8897 -DE/DX = 0.0 ! ! A10 A(2,3,9) 90.0715 -DE/DX = 0.0 ! ! A11 A(2,3,15) 89.5923 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.651 -DE/DX = 0.0 ! ! A13 A(4,3,15) 120.9019 -DE/DX = 0.0 ! ! A14 A(4,3,16) 98.6129 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.211 -DE/DX = 0.0 ! ! A16 A(9,3,16) 117.0561 -DE/DX = 0.0 ! ! A17 A(15,3,16) 73.4506 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.8843 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.6555 -DE/DX = 0.0 ! ! A20 A(3,4,13) 98.607 -DE/DX = 0.0 ! ! A21 A(3,4,14) 120.9018 -DE/DX = 0.0 ! ! A22 A(5,4,10) 90.0724 -DE/DX = 0.0 ! ! A23 A(5,4,14) 89.5647 -DE/DX = 0.0 ! ! A24 A(10,4,13) 117.0591 -DE/DX = 0.0 ! ! A25 A(10,4,14) 114.2199 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9283 -DE/DX = 0.0 ! ! A27 A(4,5,11) 102.0536 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.9672 -DE/DX = 0.0 ! ! A29 A(6,5,13) 121.7763 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3661 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7126 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3388 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1437 -DE/DX = 0.0 ! ! A34 A(5,13,14) 81.3995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6219 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2632 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.4673 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9303 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.711 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 156.9806 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0041 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7363 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7409 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.0653 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.7954 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -174.9934 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9234 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0627 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 60.1485 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.006 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 102.4645 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -26.1846 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) -101.9563 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) -102.4767 -DE/DX = 0.0 ! ! D22 D(9,3,4,10) -0.0062 -DE/DX = 0.0 ! ! D23 D(9,3,4,13) -128.6553 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 155.573 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 101.983 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) -155.5465 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 75.8044 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 0.0327 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 26.1705 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) 128.6409 -DE/DX = 0.0 ! ! D31 D(16,3,4,13) -0.0081 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -75.7798 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 52.0747 -DE/DX = 0.0 ! ! D34 D(3,4,5,11) 176.9312 -DE/DX = 0.0 ! ! D35 D(10,4,5,6) -70.7901 -DE/DX = 0.0 ! ! D36 D(10,4,5,11) 54.0664 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 174.9898 -DE/DX = 0.0 ! ! D38 D(14,4,5,11) -60.1537 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.6236 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) 109.9322 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -170.2505 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -0.6946 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 33.4286 -DE/DX = 0.0 ! ! D44 D(13,5,6,12) -157.0156 -DE/DX = 0.0 ! ! D45 D(6,5,13,14) -122.7207 -DE/DX = 0.0 ! ! D46 D(11,5,13,14) 79.3118 -DE/DX = 0.0 ! ! D47 D(14,5,13,4) 22.6782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268535 -0.030483 0.004264 2 6 0 -1.388409 -0.724691 -0.800244 3 6 0 0.447424 0.014784 -0.055736 4 6 0 0.431910 1.396475 -0.054659 5 6 0 -1.420263 2.095594 -0.798346 6 6 0 -2.284419 1.380593 0.005223 7 1 0 -2.840748 -0.554744 0.769170 8 1 0 -1.261477 -1.793819 -0.693482 9 1 0 0.299815 -0.539918 0.863034 10 1 0 0.271809 1.946354 0.864895 11 1 0 -1.317268 3.167128 -0.690014 12 1 0 -2.868281 1.890781 0.770850 13 1 0 -1.110167 1.729533 -1.772135 14 1 0 0.944191 1.958952 -0.825135 15 1 0 0.972636 -0.534849 -0.826789 16 1 0 -1.087234 -0.350424 -1.773736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379776 0.000000 3 C 2.716999 2.114569 0.000000 4 C 3.054846 2.892889 1.381778 0.000000 5 C 2.425686 2.820466 2.893008 2.114801 0.000000 6 C 1.411165 2.425662 3.054852 2.717036 1.379752 7 H 1.089660 2.145048 3.437573 3.898236 3.391044 8 H 2.147178 1.081917 2.568679 3.667920 3.894066 9 H 2.755618 2.377128 1.083338 2.146911 3.558761 10 H 3.331954 3.558581 2.146942 1.083318 2.377341 11 H 3.407587 3.894030 3.667931 2.568756 1.081909 12 H 2.153742 3.391026 3.898270 3.437596 2.145013 13 H 2.755914 2.654281 2.883136 2.332091 1.085553 14 H 3.868767 3.555782 2.149079 1.082795 2.368550 15 H 3.383818 2.368814 1.082805 2.149088 3.556123 16 H 2.158500 1.085573 2.332397 2.883519 2.654299 6 7 8 9 10 6 C 0.000000 7 H 2.153752 0.000000 8 H 3.407565 2.483698 0.000000 9 H 3.332037 3.142001 2.536266 0.000000 10 H 2.755617 3.994079 4.332251 2.486430 0.000000 11 H 2.147194 4.278147 4.961262 4.332333 2.536375 12 H 1.089666 2.445681 4.278127 3.994200 3.141990 13 H 2.158617 3.830282 3.687872 3.752675 2.985095 14 H 3.383477 4.815209 4.354951 3.083745 1.818916 15 H 3.869053 4.133930 2.567886 1.818850 3.083718 16 H 2.755788 3.095631 1.811270 2.985360 3.752940 11 12 13 14 15 11 H 0.000000 12 H 2.483712 0.000000 13 H 1.811230 3.095761 0.000000 14 H 2.567517 4.133613 2.273725 0.000000 15 H 4.355112 4.815473 3.218567 2.493963 0.000000 16 H 3.687891 3.830150 2.080084 3.218656 2.274596 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 -1.260101 0.705973 -0.284980 2 6 0 -0.379068 1.410320 0.509664 3 6 0 1.456678 0.690466 -0.254044 4 6 0 1.456281 -0.691312 -0.254171 5 6 0 -0.380062 -1.410146 0.509704 6 6 0 -1.260545 -0.705192 -0.284969 7 1 0 -1.846172 1.223420 -1.044010 8 1 0 -0.264998 2.480699 0.400943 9 1 0 1.293180 1.242892 -1.171494 10 1 0 1.292377 -1.243538 -1.171647 11 1 0 -0.266507 -2.480563 0.400882 12 1 0 -1.846947 -1.222261 -1.044010 13 1 0 -0.063588 -1.040048 1.479908 14 1 0 1.982905 -1.247624 0.511092 15 1 0 1.984063 1.246339 0.511029 16 1 0 -0.063412 1.040036 1.480086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993021 3.8662189 2.4556443 ********************************************************************** 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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51233 Alpha occ. eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280350 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280360 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153844 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856130 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862497 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850779 0.000000 0.000000 0.000000 14 H 0.000000 0.862541 0.000000 0.000000 15 H 0.000000 0.000000 0.862541 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.153927 2 C -0.268447 3 C -0.280350 4 C -0.280360 5 C -0.268520 6 C -0.153844 7 H 0.137508 8 H 0.134666 9 H 0.143870 10 H 0.143877 11 H 0.134675 12 H 0.137503 13 H 0.149221 14 H 0.137459 15 H 0.137459 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016419 2 C 0.015428 3 C 0.000979 4 C 0.000976 5 C 0.015376 6 C -0.016341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1480 Tot= 0.5519 N-N= 1.440483052200D+02 E-N=-2.461463887852D+02 KE=-2.102706037001D+01 1|1| IMPERIAL COLLEGE-CHWS-118|FTS|RPM6|ZDO|C6H10|YC9014|22-Mar-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-2.268534836,-0.0304825318,0.0042 643241|C,-1.3884089806,-0.724691374,-0.8002441693|C,0.4474240182,0.014 7844668,-0.0557357125|C,0.4319100734,1.3964754031,-0.0546594001|C,-1.4 202629909,2.0955944704,-0.7983461919|C,-2.284419438,1.3805932152,0.005 2226451|H,-2.840747756,-0.554744417,0.7691698238|H,-1.2614766763,-1.79 3819405,-0.6934824063|H,0.2998154303,-0.5399177752,0.8630340833|H,0.27 180941,1.9463540111,0.8648947307|H,-1.3172675105,3.167128063,-0.690014 4278|H,-2.8682808567,1.8907814062,0.7708497345|H,-1.1101665863,1.72953 29448,-1.7721346233|H,0.9441908694,1.9589519872,-0.8251351657|H,0.9726 364775,-0.53484855,-0.8267889024|H,-1.0872337275,-0.3504240748,-1.7737 363421||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=2.040e-00 9|RMSF=2.440e-005|Dipole=0.2085236,0.0023529,-0.060444|PG=C01 [X(C6H10 )]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 22 10:50:32 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: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\4 TS\TS MP6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.268534836,-0.0304825318,0.0042643241 C,0,-1.3884089806,-0.724691374,-0.8002441693 C,0,0.4474240182,0.0147844668,-0.0557357125 C,0,0.4319100734,1.3964754031,-0.0546594001 C,0,-1.4202629909,2.0955944704,-0.7983461919 C,0,-2.284419438,1.3805932152,0.0052226451 H,0,-2.840747756,-0.554744417,0.7691698238 H,0,-1.2614766763,-1.793819405,-0.6934824063 H,0,0.2998154303,-0.5399177752,0.8630340833 H,0,0.27180941,1.9463540111,0.8648947307 H,0,-1.3172675105,3.167128063,-0.6900144278 H,0,-2.8682808567,1.8907814062,0.7708497345 H,0,-1.1101665863,1.7295329448,-1.7721346233 H,0,0.9441908694,1.9589519872,-0.8251351657 H,0,0.9726364775,-0.53484855,-0.8267889024 H,0,-1.0872337275,-0.3504240748,-1.7737363421 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4112 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3324 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.3321 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(13,14) 2.2737 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7089 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1454 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3402 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9364 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.963 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.7611 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.0621 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.3677 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8897 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 90.0715 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 89.5923 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.651 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 120.9019 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 98.6129 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.211 calculate D2E/DX2 analytically ! ! A16 A(9,3,16) 117.0561 calculate D2E/DX2 analytically ! ! A17 A(15,3,16) 73.4506 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.8843 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 120.6555 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 98.607 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 120.9018 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 90.0724 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 89.5647 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 117.0591 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 114.2199 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 99.9283 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 102.0536 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 120.9672 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 121.7763 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.3661 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 120.7126 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 118.3388 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.1437 calculate D2E/DX2 analytically ! ! A34 A(5,13,14) 81.3995 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6219 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2632 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -33.4673 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.9303 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.711 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 156.9806 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0041 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.7363 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.7409 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.0653 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.7954 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -174.9934 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -176.9234 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.0627 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 60.1485 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.006 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 102.4645 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -26.1846 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) -101.9563 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) -102.4767 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,10) -0.0062 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,13) -128.6553 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 155.573 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 101.983 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) -155.5465 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,13) 75.8044 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 0.0327 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 26.1705 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) 128.6409 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,13) -0.0081 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -75.7798 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 52.0747 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,11) 176.9312 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,6) -70.7901 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,11) 54.0664 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 174.9898 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,11) -60.1537 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -59.6236 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) 109.9322 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -170.2505 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -0.6946 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 33.4286 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,12) -157.0156 calculate D2E/DX2 analytically ! ! D45 D(6,5,13,14) -122.7207 calculate D2E/DX2 analytically ! ! D46 D(11,5,13,14) 79.3118 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,4) 22.6782 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268535 -0.030483 0.004264 2 6 0 -1.388409 -0.724691 -0.800244 3 6 0 0.447424 0.014784 -0.055736 4 6 0 0.431910 1.396475 -0.054659 5 6 0 -1.420263 2.095594 -0.798346 6 6 0 -2.284419 1.380593 0.005223 7 1 0 -2.840748 -0.554744 0.769170 8 1 0 -1.261477 -1.793819 -0.693482 9 1 0 0.299815 -0.539918 0.863034 10 1 0 0.271809 1.946354 0.864895 11 1 0 -1.317268 3.167128 -0.690014 12 1 0 -2.868281 1.890781 0.770850 13 1 0 -1.110167 1.729533 -1.772135 14 1 0 0.944191 1.958952 -0.825135 15 1 0 0.972636 -0.534849 -0.826789 16 1 0 -1.087234 -0.350424 -1.773736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379776 0.000000 3 C 2.716999 2.114569 0.000000 4 C 3.054846 2.892889 1.381778 0.000000 5 C 2.425686 2.820466 2.893008 2.114801 0.000000 6 C 1.411165 2.425662 3.054852 2.717036 1.379752 7 H 1.089660 2.145048 3.437573 3.898236 3.391044 8 H 2.147178 1.081917 2.568679 3.667920 3.894066 9 H 2.755618 2.377128 1.083338 2.146911 3.558761 10 H 3.331954 3.558581 2.146942 1.083318 2.377341 11 H 3.407587 3.894030 3.667931 2.568756 1.081909 12 H 2.153742 3.391026 3.898270 3.437596 2.145013 13 H 2.755914 2.654281 2.883136 2.332091 1.085553 14 H 3.868767 3.555782 2.149079 1.082795 2.368550 15 H 3.383818 2.368814 1.082805 2.149088 3.556123 16 H 2.158500 1.085573 2.332397 2.883519 2.654299 6 7 8 9 10 6 C 0.000000 7 H 2.153752 0.000000 8 H 3.407565 2.483698 0.000000 9 H 3.332037 3.142001 2.536266 0.000000 10 H 2.755617 3.994079 4.332251 2.486430 0.000000 11 H 2.147194 4.278147 4.961262 4.332333 2.536375 12 H 1.089666 2.445681 4.278127 3.994200 3.141990 13 H 2.158617 3.830282 3.687872 3.752675 2.985095 14 H 3.383477 4.815209 4.354951 3.083745 1.818916 15 H 3.869053 4.133930 2.567886 1.818850 3.083718 16 H 2.755788 3.095631 1.811270 2.985360 3.752940 11 12 13 14 15 11 H 0.000000 12 H 2.483712 0.000000 13 H 1.811230 3.095761 0.000000 14 H 2.567517 4.133613 2.273725 0.000000 15 H 4.355112 4.815473 3.218567 2.493963 0.000000 16 H 3.687891 3.830150 2.080084 3.218656 2.274596 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 -1.260101 0.705973 -0.284980 2 6 0 -0.379068 1.410320 0.509664 3 6 0 1.456678 0.690466 -0.254044 4 6 0 1.456281 -0.691312 -0.254171 5 6 0 -0.380062 -1.410146 0.509704 6 6 0 -1.260545 -0.705192 -0.284969 7 1 0 -1.846172 1.223420 -1.044010 8 1 0 -0.264998 2.480699 0.400943 9 1 0 1.293180 1.242892 -1.171494 10 1 0 1.292377 -1.243538 -1.171647 11 1 0 -0.266507 -2.480563 0.400882 12 1 0 -1.846947 -1.222261 -1.044010 13 1 0 -0.063588 -1.040048 1.479908 14 1 0 1.982905 -1.247624 0.511092 15 1 0 1.984063 1.246339 0.511029 16 1 0 -0.063412 1.040036 1.480086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993021 3.8662189 2.4556443 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 144.0483052200 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: "\\icnas3.cc.ic.ac.uk\yc9014\Desktop\exercise\exercise 1\4 TS\TS MP6.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) = 0.112860292717 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.68D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.44D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.13D-09 Max=4.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51233 Alpha occ. eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280350 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280360 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153844 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856130 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862497 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850779 0.000000 0.000000 0.000000 14 H 0.000000 0.862541 0.000000 0.000000 15 H 0.000000 0.000000 0.862541 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.153927 2 C -0.268447 3 C -0.280350 4 C -0.280360 5 C -0.268520 6 C -0.153844 7 H 0.137508 8 H 0.134666 9 H 0.143870 10 H 0.143877 11 H 0.134675 12 H 0.137503 13 H 0.149221 14 H 0.137459 15 H 0.137459 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016419 2 C 0.015428 3 C 0.000979 4 C 0.000976 5 C 0.015376 6 C -0.016341 APT charges: 1 1 C -0.194465 2 C -0.219715 3 C -0.303823 4 C -0.303796 5 C -0.219889 6 C -0.194249 7 H 0.154300 8 H 0.154962 9 H 0.135746 10 H 0.135754 11 H 0.154957 12 H 0.154267 13 H 0.122250 14 H 0.150697 15 H 0.150712 16 H 0.122217 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040166 2 C 0.057463 3 C -0.017365 4 C -0.017344 5 C 0.057319 6 C -0.039982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1480 Tot= 0.5519 N-N= 1.440483052200D+02 E-N=-2.461463887866D+02 KE=-2.102706036976D+01 Exact polarizability: 62.754 0.001 67.153 6.720 -0.004 33.556 Approx polarizability: 52.473 0.000 60.147 7.649 -0.004 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 --- -948.2384 -4.2801 -3.5234 -0.1123 -0.0060 0.8249 Low frequencies --- 6.3513 145.1593 200.6859 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5166327 4.8976614 3.6319324 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 -- -948.2384 145.1589 200.6859 Red. masses -- 6.8321 2.0452 4.7255 Frc consts -- 3.6194 0.0254 0.1121 IR Inten -- 15.7538 0.5773 2.1958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 2 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 3 6 -0.31 0.14 0.12 0.07 -0.04 0.16 -0.01 0.21 0.09 4 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 5 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 6 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 8 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 9 1 0.19 -0.05 -0.08 0.20 0.21 0.30 0.17 0.30 0.09 10 1 0.19 0.05 -0.08 -0.20 0.21 -0.29 -0.17 0.30 -0.09 11 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 12 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 13 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 14 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 15 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 0.09 0.09 0.12 16 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3324 355.0743 406.9131 Red. masses -- 2.6566 2.7483 2.0296 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4126 0.6343 1.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 3 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 4 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 5 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 8 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 9 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 10 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 11 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 12 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 13 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 14 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 15 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 16 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 7 8 9 A A A Frequencies -- 467.6359 592.4310 662.0669 Red. masses -- 3.6328 2.3565 1.0869 Frc consts -- 0.4681 0.4873 0.2807 IR Inten -- 3.5651 3.2302 5.9802 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.07 0.12 -0.13 0.13 0.00 0.00 -0.02 2 6 -0.09 -0.02 0.08 0.03 0.09 0.07 -0.01 0.01 -0.01 3 6 0.27 0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 0.05 4 6 -0.27 0.07 0.11 0.01 0.00 0.00 0.02 0.00 0.05 5 6 0.09 -0.02 -0.08 -0.03 0.09 -0.07 -0.01 -0.01 -0.01 6 6 -0.08 -0.04 0.07 -0.12 -0.13 -0.13 0.00 0.00 -0.02 7 1 0.25 -0.07 -0.22 0.22 -0.05 0.08 -0.03 0.00 0.01 8 1 -0.09 -0.02 0.17 -0.14 0.08 -0.30 -0.02 0.01 -0.02 9 1 0.29 0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 0.08 10 1 -0.29 0.05 0.11 0.04 -0.01 0.00 -0.47 0.08 0.08 11 1 0.09 -0.02 -0.17 0.14 0.08 0.30 -0.02 -0.01 -0.02 12 1 -0.25 -0.07 0.22 -0.22 -0.05 -0.08 -0.03 0.00 0.01 13 1 0.01 -0.13 0.00 -0.10 0.48 -0.17 0.02 -0.02 -0.02 14 1 -0.29 0.06 0.14 0.00 0.00 0.01 0.41 -0.08 -0.29 15 1 0.30 0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 -0.29 16 1 -0.01 -0.13 0.00 0.10 0.48 0.17 0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9886 796.8675 863.2010 Red. masses -- 1.1618 1.2235 1.0314 Frc consts -- 0.3480 0.4578 0.4528 IR Inten -- 23.8135 0.0023 9.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 2 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 3 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 4 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 5 6 -0.01 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 6 6 -0.05 0.01 0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 8 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 10 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 11 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 12 1 0.28 0.02 -0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 13 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 14 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.22 0.42 0.16 15 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 16 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.1182 924.2427 927.1637 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6035 0.5706 0.5400 IR Inten -- 8.8300 26.8137 0.8784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 4 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 0.05 5 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 6 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 9 1 0.23 0.01 -0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 10 1 0.24 -0.01 -0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 11 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 12 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 13 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 14 1 0.21 0.03 -0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 15 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.7019 973.5563 1035.6450 Red. masses -- 1.3240 1.4215 1.1319 Frc consts -- 0.7110 0.7938 0.7153 IR Inten -- 5.4506 2.0740 0.7618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 2 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 3 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 4 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 5 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 6 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 8 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 9 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 10 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 11 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 12 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 13 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 14 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 15 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 16 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8362 1092.3442 1092.7192 Red. masses -- 1.4823 1.2139 1.3307 Frc consts -- 0.9589 0.8534 0.9361 IR Inten -- 10.1589 111.0229 2.5931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 0.02 0.01 2 6 0.01 0.10 -0.04 0.05 -0.02 -0.05 0.07 -0.03 -0.04 3 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 0.09 -0.01 -0.02 4 6 -0.03 0.00 0.01 0.05 0.01 -0.02 -0.08 -0.01 0.02 5 6 -0.01 0.10 0.04 0.06 0.02 -0.05 -0.06 -0.03 0.03 6 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 0.01 0.02 0.00 7 1 0.04 -0.20 -0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 8 1 0.39 0.05 0.28 -0.23 0.04 0.14 -0.34 0.03 0.11 9 1 -0.20 0.04 0.05 -0.34 0.08 0.10 -0.37 0.02 0.08 10 1 0.20 0.04 -0.05 -0.39 -0.08 0.11 0.32 0.00 -0.06 11 1 -0.39 0.05 -0.28 -0.28 -0.04 0.16 0.30 0.03 -0.08 12 1 -0.04 -0.20 0.06 0.00 0.05 0.00 0.00 0.08 -0.04 13 1 0.15 -0.31 0.10 -0.35 -0.06 0.12 0.30 0.13 -0.14 14 1 0.13 0.02 -0.08 -0.32 -0.08 0.17 0.24 0.09 -0.12 15 1 -0.13 0.02 0.08 -0.29 0.07 0.15 -0.29 0.10 0.14 16 1 -0.15 -0.31 -0.10 -0.31 0.04 0.10 -0.35 0.14 0.16 22 23 24 A A A Frequencies -- 1132.4528 1176.4199 1247.8397 Red. masses -- 1.4925 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3248 3.2342 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 3 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 8 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 9 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 10 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 11 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 12 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 13 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 14 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 15 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 16 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0615 1306.1345 1324.1733 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1492 IR Inten -- 4.1901 0.3192 23.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 5 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 9 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 10 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 11 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 12 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 13 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 14 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 15 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2291 1388.6750 1443.9055 Red. masses -- 1.1035 2.1695 3.9004 Frc consts -- 1.1470 2.4649 4.7911 IR Inten -- 9.6920 15.5495 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 6 0.03 0.02 0.03 0.10 0.07 0.12 -0.03 0.08 0.06 3 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 4 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 5 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 6 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 7 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 8 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 9 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 10 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 11 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 12 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 13 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 14 1 0.00 0.00 0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 15 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 16 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.7898 1609.7167 2704.6800 Red. masses -- 8.9498 7.0479 1.0872 Frc consts -- 13.5970 10.7599 4.6859 IR Inten -- 1.6017 0.1671 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 4 6 -0.01 -0.39 0.00 0.01 0.01 -0.01 0.02 0.00 0.05 5 6 -0.12 0.15 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 9 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 10 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 11 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 12 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 13 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 14 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 15 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 16 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.6792 2711.7343 2735.8069 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8809 IR Inten -- 26.4538 10.0046 86.9938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 5 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.09 -0.08 0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 1 0.05 0.36 -0.01 0.05 0.37 -0.01 0.01 0.06 0.00 9 1 0.00 -0.02 0.02 -0.02 0.07 -0.10 -0.06 0.27 -0.39 10 1 0.00 0.02 0.02 0.02 0.07 0.10 -0.06 -0.27 -0.39 11 1 0.05 -0.35 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 12 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 13 1 -0.18 -0.16 -0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 14 1 0.03 -0.04 0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 15 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 16 1 -0.18 0.16 -0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0851 2758.4090 2762.5825 Red. masses -- 1.0730 1.0528 1.0516 Frc consts -- 4.7882 4.7199 4.7288 IR Inten -- 65.8361 90.5276 28.0132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 5 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 8 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 9 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.22 10 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.22 11 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 12 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 13 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 14 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 15 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 16 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7462 2771.6643 2774.1086 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8184 4.7523 4.7721 IR Inten -- 118.3391 24.6982 141.1915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 3 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 4 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 5 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 8 1 0.01 0.09 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 9 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 10 1 0.03 0.10 0.17 -0.04 -0.11 -0.20 -0.07 -0.22 -0.37 11 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 12 1 0.34 0.29 0.42 -0.04 -0.03 -0.05 0.04 0.03 0.05 13 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 14 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 15 1 -0.07 -0.07 -0.11 0.13 0.13 0.18 -0.21 -0.22 -0.31 16 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23352 466.79747 734.93591 X 0.99964 0.00011 0.02688 Y -0.00011 1.00000 -0.00001 Z -0.02688 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39930 3.86622 2.45564 1 imaginary frequencies ignored. Zero-point vibrational energy 339300.3 (Joules/Mol) 81.09471 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.85 288.74 391.83 510.87 585.46 (Kelvin) 672.82 852.38 952.57 1025.83 1146.51 1241.95 1292.19 1329.78 1333.98 1373.60 1400.73 1490.06 1507.60 1571.64 1572.18 1629.34 1692.60 1795.36 1867.62 1879.23 1905.19 1911.02 1997.99 2077.46 2310.37 2316.02 3891.43 3897.18 3901.58 3936.21 3959.63 3968.73 3974.74 3976.41 3987.80 3991.32 Zero-point correction= 0.129233 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242093 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249455 Sum of electronic and thermal Free Energies= 0.212630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.813 11.930 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128658D-45 -45.890562 -105.666925 Total V=0 0.356618D+14 13.552204 31.205102 Vib (Bot) 0.327785D-58 -58.484411 -134.665332 Vib (Bot) 1 0.139880D+01 0.145755 0.335613 Vib (Bot) 2 0.993309D+00 -0.002916 -0.006714 Vib (Bot) 3 0.708807D+00 -0.149472 -0.344173 Vib (Bot) 4 0.517889D+00 -0.285763 -0.657995 Vib (Bot) 5 0.435793D+00 -0.360720 -0.830588 Vib (Bot) 6 0.361413D+00 -0.441996 -1.017733 Vib (Bot) 7 0.254006D+00 -0.595156 -1.370398 Vib (V=0) 0.908563D+01 0.958355 2.206694 Vib (V=0) 1 0.198547D+01 0.297864 0.685858 Vib (V=0) 2 0.161205D+01 0.207379 0.477509 Vib (V=0) 3 0.136741D+01 0.135900 0.312921 Vib (V=0) 4 0.121987D+01 0.086313 0.198742 Vib (V=0) 5 0.116326D+01 0.065677 0.151228 Vib (V=0) 6 0.111694D+01 0.048031 0.110596 Vib (V=0) 7 0.106082D+01 0.025642 0.059042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128051 11.807774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038941 0.000004210 -0.000015339 2 6 -0.000063575 0.000009845 -0.000001648 3 6 0.000021993 0.000070190 0.000020375 4 6 0.000008175 -0.000082805 -0.000005306 5 6 -0.000030213 -0.000010025 0.000024161 6 6 0.000025180 0.000001197 -0.000023509 7 1 -0.000002148 -0.000003275 -0.000004720 8 1 -0.000005148 -0.000000223 0.000002700 9 1 0.000015692 0.000005043 -0.000000743 10 1 0.000015237 -0.000002808 -0.000000864 11 1 -0.000021309 0.000005062 -0.000001080 12 1 -0.000005543 0.000003709 -0.000007458 13 1 -0.000045195 0.000004742 -0.000021014 14 1 0.000043830 -0.000000371 0.000027196 15 1 0.000016741 0.000004210 0.000013808 16 1 -0.000012659 -0.000008701 -0.000006559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082805 RMS 0.000024399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064527 RMS 0.000012154 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 --- -0.09120 0.00170 0.00618 0.00756 0.01017 Eigenvalues --- 0.01266 0.01523 0.01647 0.01868 0.02075 Eigenvalues --- 0.02120 0.02504 0.02571 0.02888 0.03276 Eigenvalues --- 0.03912 0.04373 0.04590 0.05189 0.05637 Eigenvalues --- 0.06096 0.06207 0.07402 0.08460 0.09961 Eigenvalues --- 0.10825 0.10937 0.12413 0.21567 0.22381 Eigenvalues --- 0.24254 0.26003 0.26470 0.27012 0.27046 Eigenvalues --- 0.27211 0.27700 0.27802 0.39968 0.54371 Eigenvalues --- 0.55831 0.63933 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D43 1 0.56901 0.51702 0.21245 0.19259 -0.17262 A34 R2 D44 R7 R1 1 0.16538 0.15600 -0.15450 -0.15390 -0.13775 Angle between quadratic step and forces= 66.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027190 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60740 -0.00004 0.00000 -0.00002 -0.00002 2.60738 R2 2.66672 -0.00002 0.00000 -0.00011 -0.00011 2.66661 R3 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R4 3.99596 0.00004 0.00000 0.00031 0.00031 3.99626 R5 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R6 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R7 2.61118 -0.00006 0.00000 -0.00004 -0.00004 2.61114 R8 2.04721 -0.00001 0.00000 -0.00001 -0.00001 2.04720 R9 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R10 4.40759 0.00002 0.00000 0.00079 0.00079 4.40839 R11 3.99639 0.00003 0.00000 -0.00013 -0.00013 3.99626 R12 2.04717 0.00000 0.00000 0.00002 0.00002 2.04720 R13 4.40701 0.00002 0.00000 0.00137 0.00137 4.40838 R14 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R15 2.60735 -0.00004 0.00000 0.00003 0.00003 2.60738 R16 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R17 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R18 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R19 4.29672 0.00003 0.00000 0.00315 0.00315 4.29987 A1 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A2 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A3 2.06543 0.00000 0.00000 0.00003 0.00003 2.06545 A4 1.74422 0.00000 0.00000 -0.00021 -0.00021 1.74401 A5 2.11120 0.00000 0.00000 -0.00008 -0.00008 2.11113 A6 2.12513 0.00001 0.00000 0.00007 0.00007 2.12521 A7 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A8 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A9 1.91794 -0.00001 0.00000 -0.00004 -0.00004 1.91790 A10 1.57204 0.00001 0.00000 0.00004 0.00004 1.57209 A11 1.56368 0.00001 0.00000 0.00033 0.00033 1.56401 A12 2.10576 -0.00001 0.00000 -0.00002 -0.00002 2.10574 A13 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A14 1.72112 0.00000 0.00000 0.00001 0.00001 1.72113 A15 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 A16 2.04301 0.00000 0.00000 -0.00005 -0.00005 2.04296 A17 1.28195 0.00001 0.00000 0.00040 0.00040 1.28235 A18 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A19 2.10584 -0.00001 0.00000 -0.00010 -0.00010 2.10574 A20 1.72102 0.00001 0.00000 0.00011 0.00011 1.72113 A21 2.11013 0.00000 0.00000 -0.00001 -0.00001 2.11013 A22 1.57206 0.00000 0.00000 0.00003 0.00003 1.57209 A23 1.56320 0.00000 0.00000 0.00081 0.00081 1.56401 A24 2.04307 0.00000 0.00000 -0.00010 -0.00010 2.04297 A25 1.99351 0.00000 0.00000 -0.00027 -0.00027 1.99325 A26 1.74408 0.00000 0.00000 -0.00007 -0.00007 1.74401 A27 1.78117 0.00001 0.00000 0.00017 0.00017 1.78134 A28 2.11128 -0.00001 0.00000 -0.00015 -0.00015 2.11113 A29 2.12540 0.00000 0.00000 -0.00019 -0.00019 2.12521 A30 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A32 2.06540 0.00000 0.00000 0.00005 0.00005 2.06545 A33 2.09690 0.00000 0.00000 -0.00005 -0.00005 2.09686 A34 1.42069 0.00001 0.00000 -0.00075 -0.00075 1.41994 D1 1.04060 0.00000 0.00000 0.00009 0.00009 1.04069 D2 2.97165 0.00000 0.00000 -0.00006 -0.00006 2.97159 D3 -0.58411 0.00000 0.00000 -0.00014 -0.00014 -0.58425 D4 -1.91864 -0.00001 0.00000 -0.00007 -0.00007 -1.91871 D5 0.01241 0.00000 0.00000 -0.00022 -0.00022 0.01219 D6 2.73983 0.00000 0.00000 -0.00030 -0.00030 2.73953 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 -2.96246 -0.00001 0.00000 -0.00016 -0.00016 -2.96261 D9 2.96254 0.00000 0.00000 0.00008 0.00008 2.96261 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.90871 0.00001 0.00000 -0.00011 -0.00011 -0.90882 D12 1.23561 0.00000 0.00000 -0.00012 -0.00012 1.23549 D13 -3.05421 0.00000 0.00000 -0.00023 -0.00023 -3.05445 D14 -3.08790 0.00001 0.00000 0.00004 0.00004 -3.08785 D15 -0.94357 0.00000 0.00000 0.00003 0.00003 -0.94354 D16 1.04979 0.00000 0.00000 -0.00008 -0.00008 1.04971 D17 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D18 1.78834 0.00001 0.00000 0.00013 0.00013 1.78847 D19 -0.45701 0.00000 0.00000 0.00023 0.00023 -0.45678 D20 -1.77947 -0.00001 0.00000 -0.00095 -0.00095 -1.78043 D21 -1.78856 0.00000 0.00000 0.00009 0.00009 -1.78847 D22 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D23 -2.24546 0.00000 0.00000 0.00021 0.00021 -2.24525 D24 2.71526 -0.00001 0.00000 -0.00097 -0.00097 2.71429 D25 1.77994 0.00001 0.00000 0.00049 0.00049 1.78043 D26 -2.71480 0.00001 0.00000 0.00051 0.00051 -2.71429 D27 1.32304 0.00001 0.00000 0.00061 0.00061 1.32365 D28 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D29 0.45676 0.00000 0.00000 0.00002 0.00002 0.45678 D30 2.24521 0.00000 0.00000 0.00004 0.00004 2.24525 D31 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D32 -1.32261 -0.00001 0.00000 -0.00104 -0.00104 -1.32365 D33 0.90887 -0.00001 0.00000 -0.00005 -0.00005 0.90882 D34 3.08803 -0.00001 0.00000 -0.00018 -0.00018 3.08785 D35 -1.23552 0.00000 0.00000 0.00003 0.00003 -1.23549 D36 0.94364 0.00000 0.00000 -0.00010 -0.00010 0.94354 D37 3.05415 0.00000 0.00000 0.00030 0.00030 3.05445 D38 -1.04988 0.00000 0.00000 0.00017 0.00017 -1.04971 D39 -1.04063 0.00001 0.00000 -0.00006 -0.00006 -1.04069 D40 1.91868 0.00001 0.00000 0.00004 0.00004 1.91871 D41 -2.97143 -0.00001 0.00000 -0.00016 -0.00016 -2.97159 D42 -0.01212 0.00000 0.00000 -0.00007 -0.00007 -0.01219 D43 0.58344 0.00000 0.00000 0.00081 0.00081 0.58425 D44 -2.74044 0.00001 0.00000 0.00091 0.00091 -2.73953 D45 -2.14188 0.00000 0.00000 -0.00026 -0.00026 -2.14214 D46 1.38425 0.00001 0.00000 0.00068 0.00068 1.38493 D47 0.39581 0.00000 0.00000 -0.00015 -0.00015 0.39566 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.130301D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4112 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3324 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(4,13) 2.3321 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(13,14) 2.2737 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7089 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1454 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3402 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9364 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.963 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7611 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0621 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.3677 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8897 -DE/DX = 0.0 ! ! A10 A(2,3,9) 90.0715 -DE/DX = 0.0 ! ! A11 A(2,3,15) 89.5923 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.651 -DE/DX = 0.0 ! ! A13 A(4,3,15) 120.9019 -DE/DX = 0.0 ! ! A14 A(4,3,16) 98.6129 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.211 -DE/DX = 0.0 ! ! A16 A(9,3,16) 117.0561 -DE/DX = 0.0 ! ! A17 A(15,3,16) 73.4506 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.8843 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.6555 -DE/DX = 0.0 ! ! A20 A(3,4,13) 98.607 -DE/DX = 0.0 ! ! A21 A(3,4,14) 120.9018 -DE/DX = 0.0 ! ! A22 A(5,4,10) 90.0724 -DE/DX = 0.0 ! ! A23 A(5,4,14) 89.5647 -DE/DX = 0.0 ! ! A24 A(10,4,13) 117.0591 -DE/DX = 0.0 ! ! A25 A(10,4,14) 114.2199 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.9283 -DE/DX = 0.0 ! ! A27 A(4,5,11) 102.0536 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.9672 -DE/DX = 0.0 ! ! A29 A(6,5,13) 121.7763 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3661 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7126 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3388 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1437 -DE/DX = 0.0 ! ! A34 A(5,13,14) 81.3995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6219 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2632 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.4673 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9303 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.711 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 156.9806 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0041 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7363 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7409 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.0653 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.7954 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -174.9934 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9234 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0627 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 60.1485 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.006 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 102.4645 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -26.1846 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) -101.9563 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) -102.4767 -DE/DX = 0.0 ! ! D22 D(9,3,4,10) -0.0062 -DE/DX = 0.0 ! ! D23 D(9,3,4,13) -128.6553 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 155.573 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 101.983 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) -155.5465 -DE/DX = 0.0 ! ! D27 D(15,3,4,13) 75.8044 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 0.0327 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 26.1705 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) 128.6409 -DE/DX = 0.0 ! ! D31 D(16,3,4,13) -0.0081 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -75.7798 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 52.0747 -DE/DX = 0.0 ! ! D34 D(3,4,5,11) 176.9312 -DE/DX = 0.0 ! ! D35 D(10,4,5,6) -70.7901 -DE/DX = 0.0 ! ! D36 D(10,4,5,11) 54.0664 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 174.9898 -DE/DX = 0.0 ! ! D38 D(14,4,5,11) -60.1537 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.6236 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) 109.9322 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -170.2505 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -0.6946 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 33.4286 -DE/DX = 0.0 ! ! D44 D(13,5,6,12) -157.0156 -DE/DX = 0.0 ! ! D45 D(6,5,13,14) -122.7207 -DE/DX = 0.0 ! ! D46 D(11,5,13,14) 79.3118 -DE/DX = 0.0 ! ! D47 D(14,5,13,4) 22.6782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RPM6|ZDO|C6H10|YC9014|22-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-2.268534836,-0.0304825318,0.0042643241|C,-1.38 84089806,-0.724691374,-0.8002441693|C,0.4474240182,0.0147844668,-0.055 7357125|C,0.4319100734,1.3964754031,-0.0546594001|C,-1.4202629909,2.09 55944704,-0.7983461919|C,-2.284419438,1.3805932152,0.0052226451|H,-2.8 40747756,-0.554744417,0.7691698238|H,-1.2614766763,-1.793819405,-0.693 4824063|H,0.2998154303,-0.5399177752,0.8630340833|H,0.27180941,1.94635 40111,0.8648947307|H,-1.3172675105,3.167128063,-0.6900144278|H,-2.8682 808567,1.8907814062,0.7708497345|H,-1.1101665863,1.7295329448,-1.77213 46233|H,0.9441908694,1.9589519872,-0.8251351657|H,0.9726364775,-0.5348 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00000215,0.00000327,0.00000472,0.00000515,0.00000022,-0.00000270,-0.00 001569,-0.00000504,0.00000074,-0.00001524,0.00000281,0.00000086,0.0000 2131,-0.00000506,0.00000108,0.00000554,-0.00000371,0.00000746,0.000045 20,-0.00000474,0.00002101,-0.00004383,0.00000037,-0.00002720,-0.000016 74,-0.00000421,-0.00001381,0.00001266,0.00000870,0.00000656|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 22 10:50:37 2017.