Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8604. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -0.76883 -1.24506 0.14005 C 0.76884 -1.24505 -0.14037 C 1.51068 0.09967 0.06037 C 0.66652 1.33066 0.0199 C -0.66653 1.33065 -0.02024 C -1.51068 0.09966 -0.05978 H -1.26081 -2.04627 -0.54079 H 1.26083 -2.04687 0.54006 H 2.0442 0.0887 1.05459 H 1.23168 2.26337 0.02971 H -1.2317 2.26337 -0.03062 H -2.04523 0.08868 -1.05322 H -2.32444 0.18889 0.71426 H -0.96036 -1.60626 1.22107 H 0.96037 -1.60565 -1.22179 H 2.32545 0.1889 -0.71289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.563 estimate D2E/DX2 ! ! R2 R(1,6) 1.5487 estimate D2E/DX2 ! ! R3 R(1,7) 1.1608 estimate D2E/DX2 ! ! R4 R(1,14) 1.1557 estimate D2E/DX2 ! ! R5 R(2,3) 1.5488 estimate D2E/DX2 ! ! R6 R(2,8) 1.161 estimate D2E/DX2 ! ! R7 R(2,15) 1.1559 estimate D2E/DX2 ! ! R8 R(3,4) 1.4932 estimate D2E/DX2 ! ! R9 R(3,9) 1.1284 estimate D2E/DX2 ! ! R10 R(3,16) 1.1268 estimate D2E/DX2 ! ! R11 R(4,5) 1.3337 estimate D2E/DX2 ! ! R12 R(4,10) 1.0906 estimate D2E/DX2 ! ! R13 R(5,6) 1.4931 estimate D2E/DX2 ! ! R14 R(5,11) 1.0906 estimate D2E/DX2 ! ! R15 R(6,12) 1.1282 estimate D2E/DX2 ! ! R16 R(6,13) 1.1266 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.6207 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.1627 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.3199 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.6993 estimate D2E/DX2 ! ! A5 A(6,1,14) 108.2199 estimate D2E/DX2 ! ! A6 A(7,1,14) 105.2272 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.6119 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.1635 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.3201 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.7039 estimate D2E/DX2 ! ! A11 A(3,2,15) 108.2246 estimate D2E/DX2 ! ! A12 A(8,2,15) 105.2263 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.1978 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.4043 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.0341 estimate D2E/DX2 ! ! A16 A(4,3,9) 107.4096 estimate D2E/DX2 ! ! A17 A(4,3,16) 108.9594 estimate D2E/DX2 ! ! A18 A(9,3,16) 105.2791 estimate D2E/DX2 ! ! A19 A(3,4,5) 124.4647 estimate D2E/DX2 ! ! A20 A(3,4,10) 114.3206 estimate D2E/DX2 ! ! A21 A(5,4,10) 121.2143 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.4644 estimate D2E/DX2 ! ! A23 A(4,5,11) 121.2146 estimate D2E/DX2 ! ! A24 A(6,5,11) 114.3206 estimate D2E/DX2 ! ! A25 A(1,6,5) 116.2065 estimate D2E/DX2 ! ! A26 A(1,6,12) 109.3979 estimate D2E/DX2 ! ! A27 A(1,6,13) 109.0324 estimate D2E/DX2 ! ! A28 A(5,6,12) 107.4105 estimate D2E/DX2 ! ! A29 A(5,6,13) 108.9573 estimate D2E/DX2 ! ! A30 A(12,6,13) 105.279 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 27.5869 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 150.3972 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -95.5285 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 150.3967 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -86.793 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 27.2812 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -95.5285 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 27.2818 estimate D2E/DX2 ! ! D9 D(14,1,2,15) 141.356 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -20.9036 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 100.8912 estimate D2E/DX2 ! ! D12 D(2,1,6,13) -144.4636 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -143.4344 estimate D2E/DX2 ! ! D14 D(7,1,6,12) -21.6397 estimate D2E/DX2 ! ! D15 D(7,1,6,13) 93.0056 estimate D2E/DX2 ! ! D16 D(14,1,6,5) 102.7788 estimate D2E/DX2 ! ! D17 D(14,1,6,12) -135.4264 estimate D2E/DX2 ! ! D18 D(14,1,6,13) -20.7811 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -20.9758 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 100.8166 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -144.5336 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -143.5052 estimate D2E/DX2 ! ! D23 D(8,2,3,9) -21.7128 estimate D2E/DX2 ! ! D24 D(8,2,3,16) 92.937 estimate D2E/DX2 ! ! D25 D(15,2,3,4) 102.7044 estimate D2E/DX2 ! ! D26 D(15,2,3,9) -135.5032 estimate D2E/DX2 ! ! D27 D(15,2,3,16) -20.8534 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 8.0555 estimate D2E/DX2 ! ! D29 D(2,3,4,10) -172.1858 estimate D2E/DX2 ! ! D30 D(9,3,4,5) -114.7863 estimate D2E/DX2 ! ! D31 D(9,3,4,10) 64.9723 estimate D2E/DX2 ! ! D32 D(16,3,4,5) 131.6521 estimate D2E/DX2 ! ! D33 D(16,3,4,10) -48.5892 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -1.357 estimate D2E/DX2 ! ! D35 D(3,4,5,11) 178.8923 estimate D2E/DX2 ! ! D36 D(10,4,5,6) 178.9001 estimate D2E/DX2 ! ! D37 D(10,4,5,11) -0.8506 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 7.9762 estimate D2E/DX2 ! ! D39 D(4,5,6,12) -114.864 estimate D2E/DX2 ! ! D40 D(4,5,6,13) 131.5751 estimate D2E/DX2 ! ! D41 D(11,5,6,1) -172.2578 estimate D2E/DX2 ! ! D42 D(11,5,6,12) 64.9021 estimate D2E/DX2 ! ! D43 D(11,5,6,13) -48.6588 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768830 -1.245057 0.140050 2 6 0 0.768841 -1.245048 -0.140373 3 6 0 1.510677 0.099667 0.060374 4 6 0 0.666521 1.330656 0.019903 5 6 0 -0.666532 1.330648 -0.020239 6 6 0 -1.510678 0.099659 -0.059778 7 1 0 -1.260807 -2.046268 -0.540793 8 1 0 1.260828 -2.046867 0.540064 9 1 0 2.044205 0.088703 1.054594 10 1 0 1.231682 2.263372 0.029706 11 1 0 -1.231696 2.263365 -0.030620 12 1 0 -2.045228 0.088675 -1.053218 13 1 0 -2.324441 0.188885 0.714262 14 1 0 -0.960360 -1.606260 1.221068 15 1 0 0.960370 -1.605652 -1.221791 16 1 0 2.325453 0.188898 -0.712890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563032 0.000000 3 C 2.647788 1.548831 0.000000 4 C 2.951096 2.582713 1.493175 0.000000 5 C 2.582714 2.951091 2.502409 1.333657 0.000000 6 C 1.548719 2.647818 3.023743 2.502379 1.493144 7 H 1.160831 2.218504 3.556341 3.928433 3.468098 8 H 2.218653 1.161017 2.213625 3.468635 3.928901 9 H 3.244761 2.198497 1.128382 2.123922 3.169509 10 H 4.040210 3.542903 2.181834 1.090625 2.115581 11 H 3.542936 4.040193 3.494350 2.115591 1.090632 12 H 2.198163 3.245164 3.726214 3.169809 2.123757 13 H 2.192221 3.514962 3.891486 3.275917 2.142843 14 H 1.155747 2.230276 3.219227 3.565812 3.201969 15 H 2.230420 1.155934 2.203383 3.201571 3.565445 16 H 3.515440 2.192491 1.126836 2.143047 3.276482 6 7 8 9 10 6 C 0.000000 7 H 2.213326 0.000000 8 H 3.556491 2.743519 0.000000 9 H 3.725472 4.245758 2.332183 0.000000 10 H 3.494310 5.011084 4.340446 2.537671 0.000000 11 H 2.181812 4.339823 5.011632 4.079016 2.464117 12 H 1.128179 2.331497 4.246068 4.600688 4.079237 13 H 1.126636 2.775318 4.228840 4.383028 4.173503 14 H 2.203083 1.840660 2.364652 3.453697 4.604177 15 H 3.219385 2.364641 1.840945 3.037674 4.075439 16 H 3.892354 4.229284 2.775241 1.792523 2.459924 11 12 13 14 15 11 H 0.000000 12 H 2.537088 0.000000 13 H 2.460164 1.792202 0.000000 14 H 4.076070 3.036794 2.310869 0.000000 15 H 4.603622 3.454386 4.214101 3.107533 0.000000 16 H 4.173993 4.385056 4.863977 4.214185 2.311459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768704 -1.245079 0.140548 2 6 0 0.768785 -1.245026 -0.140871 3 6 0 1.510713 0.099709 0.059395 4 6 0 0.666496 1.330675 0.019471 5 6 0 -0.666582 1.330629 -0.019807 6 6 0 -1.510719 0.099616 -0.058799 7 1 0 -1.261100 -2.046304 -0.539976 8 1 0 1.261235 -2.046832 0.539247 9 1 0 2.044886 0.088761 1.053269 10 1 0 1.231637 2.263407 0.028907 11 1 0 -1.231779 2.263330 -0.029822 12 1 0 -2.045913 0.088617 -1.051892 13 1 0 -2.323983 0.188820 0.715769 14 1 0 -0.959523 -1.606287 1.221690 15 1 0 0.959623 -1.605625 -1.222413 16 1 0 2.324985 0.188963 -0.714397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380978 4.4139893 2.3952000 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 144.5892046643 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) = 0.615273191679E-02 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.04698 -0.94343 -0.93224 -0.78520 -0.75579 Alpha occ. eigenvalues -- -0.60870 -0.60521 -0.56605 -0.52116 -0.51097 Alpha occ. eigenvalues -- -0.47811 -0.47003 -0.46559 -0.41383 -0.40195 Alpha occ. eigenvalues -- -0.39834 -0.34175 Alpha virt. eigenvalues -- 0.05814 0.15165 0.15553 0.17255 0.17389 Alpha virt. eigenvalues -- 0.18508 0.19419 0.20455 0.21554 0.21727 Alpha virt. eigenvalues -- 0.22715 0.22834 0.22839 0.23276 0.23733 Alpha virt. eigenvalues -- 0.23929 0.24562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.237558 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.237516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156348 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254375 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 0.878398 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863395 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868762 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868758 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863414 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 0.866443 0.000000 0.000000 0.000000 14 H 0.000000 0.874742 0.000000 0.000000 15 H 0.000000 0.000000 0.874732 0.000000 16 H 0.000000 0.000000 0.000000 0.866455 Mulliken charges: 1 1 C -0.237558 2 C -0.237516 3 C -0.254360 4 C -0.156348 5 C -0.156340 6 C -0.254375 7 H 0.121602 8 H 0.121598 9 H 0.136605 10 H 0.131238 11 H 0.131242 12 H 0.136586 13 H 0.133557 14 H 0.125258 15 H 0.125268 16 H 0.133545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009301 2 C 0.009349 3 C 0.015790 4 C -0.025110 5 C -0.025099 6 C 0.015768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4874 Z= 0.0003 Tot= 0.4874 N-N= 1.445892046643D+02 E-N=-2.476766117393D+02 KE=-2.099878367723D+01 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 0.002016339 -0.012429166 0.003464101 2 6 -0.001930946 -0.012419786 -0.003482834 3 6 0.003775921 -0.009925061 0.003178550 4 6 0.000677268 -0.001298157 -0.001677494 5 6 -0.000645934 -0.001274101 0.001683302 6 6 -0.003729208 -0.009880880 -0.003180552 7 1 0.011631999 0.018279420 0.015866731 8 1 -0.011660915 0.018358442 -0.015905762 9 1 -0.004152757 -0.001210883 -0.007246353 10 1 -0.000059012 -0.000063332 0.000371978 11 1 0.000061323 -0.000065424 -0.000374833 12 1 0.004106188 -0.001203636 0.007148084 13 1 0.006423190 -0.001628007 -0.005768257 14 1 0.006196823 0.008190435 -0.022695883 15 1 -0.006203604 0.008213321 0.022784515 16 1 -0.006506675 -0.001643184 0.005834708 ------------------------------------------------------------------- Cartesian Forces: Max 0.022784515 RMS 0.008642261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026941937 RMS 0.006844062 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00299 0.00476 0.01302 0.01453 0.01922 Eigenvalues --- 0.02618 0.02759 0.03323 0.03705 0.04674 Eigenvalues --- 0.04954 0.05494 0.05587 0.08468 0.08972 Eigenvalues --- 0.08975 0.10044 0.10046 0.10532 0.12357 Eigenvalues --- 0.12807 0.16000 0.16000 0.21016 0.21156 Eigenvalues --- 0.21990 0.26172 0.27158 0.27502 0.27745 Eigenvalues --- 0.27760 0.28183 0.28199 0.30729 0.30749 Eigenvalues --- 0.30881 0.30900 0.32335 0.32698 0.34740 Eigenvalues --- 0.34741 0.56698 RFO step: Lambda=-1.48926790D-02 EMin= 2.99343846D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04070997 RMS(Int)= 0.00065321 Iteration 2 RMS(Cart)= 0.00073546 RMS(Int)= 0.00013123 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00013123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95370 -0.02518 0.00000 -0.09226 -0.09222 2.86148 R2 2.92665 -0.01461 0.00000 -0.05098 -0.05095 2.87571 R3 2.19365 -0.02685 0.00000 -0.09180 -0.09180 2.10185 R4 2.18405 -0.02482 0.00000 -0.08358 -0.08358 2.10046 R5 2.92687 -0.01471 0.00000 -0.05137 -0.05134 2.87553 R6 2.19400 -0.02694 0.00000 -0.09216 -0.09216 2.10184 R7 2.18440 -0.02491 0.00000 -0.08394 -0.08394 2.10046 R8 2.82169 -0.00206 0.00000 -0.00487 -0.00490 2.81679 R9 2.13233 -0.00834 0.00000 -0.02588 -0.02588 2.10646 R10 2.12941 -0.00884 0.00000 -0.02731 -0.02731 2.10211 R11 2.52025 -0.00111 0.00000 -0.00072 -0.00078 2.51947 R12 2.06098 -0.00008 0.00000 -0.00022 -0.00022 2.06076 R13 2.82163 -0.00203 0.00000 -0.00475 -0.00478 2.81686 R14 2.06100 -0.00008 0.00000 -0.00023 -0.00023 2.06076 R15 2.13195 -0.00823 0.00000 -0.02552 -0.02552 2.10643 R16 2.12903 -0.00873 0.00000 -0.02696 -0.02696 2.10208 A1 2.03541 0.00404 0.00000 0.01001 0.00978 2.04519 A2 1.88779 -0.00144 0.00000 -0.01018 -0.01003 1.87777 A3 1.90799 -0.00247 0.00000 -0.00965 -0.00980 1.89819 A4 1.89716 -0.00185 0.00000 -0.00840 -0.00845 1.88871 A5 1.88879 0.00049 0.00000 0.01302 0.01326 1.90206 A6 1.83656 0.00097 0.00000 0.00478 0.00472 1.84128 A7 2.03526 0.00407 0.00000 0.01011 0.00989 2.04515 A8 1.88781 -0.00144 0.00000 -0.01016 -0.01001 1.87780 A9 1.90800 -0.00247 0.00000 -0.00961 -0.00976 1.89824 A10 1.89724 -0.00187 0.00000 -0.00849 -0.00854 1.88870 A11 1.88888 0.00047 0.00000 0.01292 0.01316 1.90204 A12 1.83655 0.00098 0.00000 0.00479 0.00473 1.84128 A13 2.02803 -0.00123 0.00000 -0.00924 -0.00930 2.01873 A14 1.90947 -0.00090 0.00000 -0.00333 -0.00337 1.90609 A15 1.90300 -0.00014 0.00000 -0.00712 -0.00706 1.89594 A16 1.87465 0.00175 0.00000 0.01657 0.01648 1.89113 A17 1.90170 0.00051 0.00000 0.00107 0.00107 1.90277 A18 1.83747 0.00015 0.00000 0.00358 0.00352 1.84099 A19 2.17232 -0.00298 0.00000 -0.01092 -0.01113 2.16119 A20 1.99527 0.00149 0.00000 0.00550 0.00560 2.00088 A21 2.11559 0.00148 0.00000 0.00542 0.00553 2.12112 A22 2.17231 -0.00297 0.00000 -0.01090 -0.01111 2.16120 A23 2.11559 0.00148 0.00000 0.00540 0.00551 2.12111 A24 1.99527 0.00149 0.00000 0.00549 0.00560 2.00087 A25 2.02819 -0.00126 0.00000 -0.00934 -0.00939 2.01879 A26 1.90935 -0.00088 0.00000 -0.00324 -0.00328 1.90607 A27 1.90297 -0.00013 0.00000 -0.00706 -0.00701 1.89597 A28 1.87467 0.00175 0.00000 0.01655 0.01647 1.89113 A29 1.90166 0.00052 0.00000 0.00105 0.00105 1.90271 A30 1.83746 0.00015 0.00000 0.00357 0.00352 1.84098 D1 0.48148 0.00242 0.00000 0.05850 0.05877 0.54025 D2 2.62493 0.00167 0.00000 0.04624 0.04635 2.67128 D3 -1.66729 0.00079 0.00000 0.04154 0.04175 -1.62554 D4 2.62492 0.00168 0.00000 0.04626 0.04638 2.67130 D5 -1.51482 0.00094 0.00000 0.03401 0.03397 -1.48085 D6 0.47615 0.00005 0.00000 0.02930 0.02937 0.50551 D7 -1.66729 0.00079 0.00000 0.04151 0.04173 -1.62556 D8 0.47616 0.00005 0.00000 0.02926 0.02932 0.50547 D9 2.46713 -0.00084 0.00000 0.02455 0.02471 2.49184 D10 -0.36484 -0.00094 0.00000 -0.03826 -0.03807 -0.40291 D11 1.76088 -0.00023 0.00000 -0.02561 -0.02563 1.73525 D12 -2.52136 -0.00060 0.00000 -0.02696 -0.02700 -2.54837 D13 -2.50340 -0.00044 0.00000 -0.02511 -0.02489 -2.52829 D14 -0.37768 0.00027 0.00000 -0.01246 -0.01244 -0.39013 D15 1.62325 -0.00010 0.00000 -0.01382 -0.01381 1.60944 D16 1.79383 -0.00089 0.00000 -0.03315 -0.03289 1.76094 D17 -2.36364 -0.00018 0.00000 -0.02050 -0.02045 -2.38408 D18 -0.36270 -0.00055 0.00000 -0.02185 -0.02182 -0.38452 D19 -0.36610 -0.00095 0.00000 -0.03830 -0.03811 -0.40421 D20 1.75958 -0.00023 0.00000 -0.02563 -0.02565 1.73393 D21 -2.52259 -0.00061 0.00000 -0.02706 -0.02710 -2.54969 D22 -2.50464 -0.00045 0.00000 -0.02519 -0.02496 -2.52960 D23 -0.37896 0.00027 0.00000 -0.01252 -0.01250 -0.39146 D24 1.62206 -0.00011 0.00000 -0.01395 -0.01394 1.60812 D25 1.79253 -0.00089 0.00000 -0.03314 -0.03288 1.75965 D26 -2.36498 -0.00017 0.00000 -0.02047 -0.02042 -2.38540 D27 -0.36396 -0.00055 0.00000 -0.02190 -0.02186 -0.38582 D28 0.14060 -0.00016 0.00000 0.00526 0.00510 0.14569 D29 -3.00521 -0.00029 0.00000 0.00576 0.00550 -2.99971 D30 -2.00340 0.00049 0.00000 0.00296 0.00303 -2.00036 D31 1.13398 0.00036 0.00000 0.00346 0.00343 1.13742 D32 2.29776 -0.00084 0.00000 -0.01021 -0.01021 2.28756 D33 -0.84804 -0.00097 0.00000 -0.00971 -0.00981 -0.85785 D34 -0.02368 -0.00030 0.00000 0.00807 0.00772 -0.01596 D35 3.12226 -0.00016 0.00000 0.00759 0.00735 3.12961 D36 3.12240 -0.00016 0.00000 0.00754 0.00730 3.12970 D37 -0.01485 -0.00002 0.00000 0.00706 0.00693 -0.00792 D38 0.13921 -0.00016 0.00000 0.00528 0.00512 0.14433 D39 -2.00475 0.00049 0.00000 0.00294 0.00301 -2.00174 D40 2.29642 -0.00084 0.00000 -0.01021 -0.01020 2.28622 D41 -3.00647 -0.00029 0.00000 0.00574 0.00547 -3.00100 D42 1.13275 0.00036 0.00000 0.00340 0.00337 1.13612 D43 -0.84926 -0.00097 0.00000 -0.00975 -0.00985 -0.85910 Item Value Threshold Converged? Maximum Force 0.026942 0.000450 NO RMS Force 0.006844 0.000300 NO Maximum Displacement 0.118134 0.001800 NO RMS Displacement 0.040938 0.001200 NO Predicted change in Energy=-8.019901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742455 -1.221966 0.147977 2 6 0 0.742517 -1.221846 -0.148266 3 6 0 1.494773 0.082665 0.070431 4 6 0 0.666109 1.320904 0.026674 5 6 0 -0.666056 1.320936 -0.027023 6 6 0 -1.494856 0.082715 -0.069857 7 1 0 -1.211969 -2.004431 -0.487952 8 1 0 1.212092 -2.004690 0.487146 9 1 0 2.016999 0.044394 1.054477 10 1 0 1.236121 2.250382 0.045659 11 1 0 -1.235991 2.250453 -0.046621 12 1 0 -2.018200 0.044495 -1.053292 13 1 0 -2.301054 0.159605 0.692706 14 1 0 -0.897846 -1.558263 1.195940 15 1 0 0.897968 -1.557424 -1.196451 16 1 0 2.301853 0.159447 -0.691231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514232 0.000000 3 C 2.590996 1.521666 0.000000 4 C 2.909460 2.549906 1.490582 0.000000 5 C 2.550062 2.909385 2.492387 1.333247 0.000000 6 C 1.521760 2.591113 2.992918 2.492429 1.490616 7 H 1.112250 2.132566 3.463266 3.853553 3.401257 8 H 2.132591 1.112248 2.147234 3.401428 3.853778 9 H 3.168596 2.162004 1.114689 2.123855 3.161959 10 H 3.997803 3.512495 2.183234 1.090506 2.118355 11 H 3.512711 3.997710 3.488564 2.118352 1.090510 12 H 2.162058 3.169266 3.688521 3.162446 2.123871 13 H 2.152836 3.446588 3.847265 3.255191 2.130709 14 H 1.111516 2.147290 3.111919 3.478899 3.136742 15 H 2.147325 1.111517 2.156631 3.136012 3.478318 16 H 3.446793 2.152745 1.112386 2.130734 3.255566 6 7 8 9 10 6 C 0.000000 7 H 2.147326 0.000000 8 H 3.463392 2.612831 0.000000 9 H 3.687645 4.123470 2.273431 0.000000 10 H 3.488604 4.937745 4.277982 2.548306 0.000000 11 H 2.183263 4.277779 4.938042 4.081796 2.473834 12 H 1.114672 2.273261 4.123942 4.552530 4.082186 13 H 1.112371 2.695017 4.131420 4.334713 4.159523 14 H 2.156727 1.770093 2.270138 3.329391 4.514725 15 H 3.112054 2.270159 1.770090 2.980726 4.019524 16 H 3.847986 4.131663 2.694373 1.772534 2.459837 11 12 13 14 15 11 H 0.000000 12 H 2.547840 0.000000 13 H 2.460205 1.772503 0.000000 14 H 4.020524 2.980448 2.274491 0.000000 15 H 4.513959 3.330267 4.092780 2.991401 0.000000 16 H 4.159828 4.336722 4.806458 4.092678 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 -0.741343 -1.221295 0.152646 2 6 0 0.741724 -1.220970 -0.152983 3 6 0 1.495173 0.083638 0.060976 4 6 0 0.666083 1.321767 0.022486 5 6 0 -0.666394 1.321621 -0.022783 6 6 0 -1.495283 0.083289 -0.060398 7 1 0 -1.214766 -2.003811 -0.480315 8 1 0 1.215414 -2.003763 0.479430 9 1 0 2.023619 0.045419 1.041699 10 1 0 1.236080 2.251320 0.037883 11 1 0 -1.236567 2.251061 -0.038757 12 1 0 -2.024832 0.045017 -1.040504 13 1 0 -2.296652 0.160057 0.707250 14 1 0 -0.890058 -1.557632 1.201564 15 1 0 0.890588 -1.556508 -1.202137 16 1 0 2.297409 0.160543 -0.705774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6663344 4.5412395 2.4637171 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 146.0560278761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000009 -0.002090 -0.000052 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) = -0.422790271500E-03 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0000 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 -0.008725811 -0.008836884 0.005713131 2 6 0.008703301 -0.008868431 -0.005727574 3 6 0.007455758 0.004021617 0.003354564 4 6 0.000344696 0.003298108 -0.000816551 5 6 -0.000354779 0.003277330 0.000815116 6 6 -0.007412805 0.003999198 -0.003339180 7 1 -0.001278651 -0.000925219 0.001793839 8 1 0.001276210 -0.000931482 -0.001793252 9 1 -0.000426788 0.000876312 -0.000532399 10 1 -0.000247433 -0.000096776 0.000281685 11 1 0.000246426 -0.000100979 -0.000282990 12 1 0.000426767 0.000872372 0.000529381 13 1 -0.000508588 0.000581240 -0.000660147 14 1 -0.000155989 0.001127042 -0.000027732 15 1 0.000149669 0.001122523 0.000025160 16 1 0.000508016 0.000584029 0.000666948 ------------------------------------------------------------------- Cartesian Forces: Max 0.008868431 RMS 0.003479726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015637235 RMS 0.002457427 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.58D-03 DEPred=-8.02D-03 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3222D-01 Trust test= 8.20D-01 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00473 0.01296 0.01451 0.01925 Eigenvalues --- 0.02600 0.02784 0.03357 0.03774 0.04666 Eigenvalues --- 0.04938 0.05529 0.05626 0.08462 0.09054 Eigenvalues --- 0.09097 0.09935 0.09983 0.10464 0.12302 Eigenvalues --- 0.12828 0.15999 0.16000 0.20818 0.21005 Eigenvalues --- 0.21991 0.23493 0.26980 0.27145 0.27752 Eigenvalues --- 0.27990 0.28191 0.30574 0.30739 0.30831 Eigenvalues --- 0.30892 0.31915 0.32297 0.34739 0.34740 Eigenvalues --- 0.40706 0.56858 RFO step: Lambda=-2.75979852D-03 EMin= 3.06325411D-03 Quartic linear search produced a step of -0.12078. Iteration 1 RMS(Cart)= 0.05024081 RMS(Int)= 0.00173465 Iteration 2 RMS(Cart)= 0.00197757 RMS(Int)= 0.00039859 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00039859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86148 0.01564 0.01114 0.02653 0.03717 2.89866 R2 2.87571 0.01020 0.00615 0.01866 0.02461 2.90032 R3 2.10185 0.00017 0.01109 -0.02034 -0.00926 2.09259 R4 2.10046 -0.00035 0.01010 -0.02002 -0.00992 2.09054 R5 2.87553 0.01026 0.00620 0.01876 0.02475 2.90028 R6 2.10184 0.00017 0.01113 -0.02041 -0.00928 2.09256 R7 2.10046 -0.00034 0.01014 -0.02009 -0.00995 2.09051 R8 2.81679 0.00415 0.00059 0.01089 0.01174 2.82854 R9 2.10646 -0.00070 0.00313 -0.00780 -0.00468 2.10178 R10 2.10211 -0.00005 0.00330 -0.00630 -0.00300 2.09910 R11 2.51947 0.00276 0.00009 0.00514 0.00570 2.52517 R12 2.06076 -0.00021 0.00003 -0.00056 -0.00053 2.06022 R13 2.81686 0.00413 0.00058 0.01087 0.01170 2.82856 R14 2.06076 -0.00021 0.00003 -0.00057 -0.00054 2.06022 R15 2.10643 -0.00070 0.00308 -0.00771 -0.00463 2.10180 R16 2.10208 -0.00004 0.00326 -0.00621 -0.00296 2.09912 A1 2.04519 -0.00205 -0.00118 -0.01914 -0.02204 2.02315 A2 1.87777 0.00126 0.00121 0.01176 0.01355 1.89132 A3 1.89819 0.00108 0.00118 0.00481 0.00641 1.90460 A4 1.88871 0.00019 0.00102 0.00242 0.00413 1.89284 A5 1.90206 0.00030 -0.00160 0.00334 0.00217 1.90423 A6 1.84128 -0.00069 -0.00057 -0.00160 -0.00247 1.83881 A7 2.04515 -0.00205 -0.00119 -0.01914 -0.02205 2.02310 A8 1.87780 0.00126 0.00121 0.01175 0.01354 1.89134 A9 1.89824 0.00108 0.00118 0.00477 0.00637 1.90460 A10 1.88870 0.00020 0.00103 0.00246 0.00417 1.89287 A11 1.90204 0.00031 -0.00159 0.00336 0.00220 1.90424 A12 1.84128 -0.00069 -0.00057 -0.00160 -0.00248 1.83880 A13 2.01873 -0.00006 0.00112 -0.01019 -0.01017 2.00856 A14 1.90609 0.00063 0.00041 0.00830 0.00911 1.91520 A15 1.89594 0.00061 0.00085 0.00300 0.00403 1.89997 A16 1.89113 -0.00017 -0.00199 0.00501 0.00333 1.89446 A17 1.90277 -0.00071 -0.00013 -0.00453 -0.00424 1.89854 A18 1.84099 -0.00032 -0.00043 -0.00086 -0.00144 1.83955 A19 2.16119 0.00182 0.00134 0.00222 0.00321 2.16439 A20 2.00088 -0.00076 -0.00068 -0.00027 -0.00077 2.00011 A21 2.12112 -0.00107 -0.00067 -0.00194 -0.00243 2.11869 A22 2.16120 0.00183 0.00134 0.00226 0.00325 2.16445 A23 2.12111 -0.00107 -0.00067 -0.00195 -0.00244 2.11867 A24 2.00087 -0.00076 -0.00068 -0.00030 -0.00081 2.00006 A25 2.01879 -0.00004 0.00113 -0.01013 -0.01011 2.00869 A26 1.90607 0.00062 0.00040 0.00829 0.00909 1.91516 A27 1.89597 0.00060 0.00085 0.00296 0.00398 1.89995 A28 1.89113 -0.00017 -0.00199 0.00502 0.00334 1.89447 A29 1.90271 -0.00072 -0.00013 -0.00455 -0.00426 1.89845 A30 1.84098 -0.00031 -0.00042 -0.00085 -0.00143 1.83956 D1 0.54025 0.00056 -0.00710 0.12550 0.11813 0.65838 D2 2.67128 0.00041 -0.00560 0.12489 0.11900 2.79029 D3 -1.62554 0.00079 -0.00504 0.13140 0.12638 -1.49915 D4 2.67130 0.00041 -0.00560 0.12485 0.11896 2.79026 D5 -1.48085 0.00025 -0.00410 0.12424 0.11984 -1.36101 D6 0.50551 0.00063 -0.00355 0.13075 0.12722 0.63273 D7 -1.62556 0.00079 -0.00504 0.13139 0.12637 -1.49918 D8 0.50547 0.00063 -0.00354 0.13077 0.12725 0.63272 D9 2.49184 0.00101 -0.00299 0.13728 0.13463 2.62647 D10 -0.40291 -0.00066 0.00460 -0.08828 -0.08351 -0.48642 D11 1.73525 -0.00043 0.00310 -0.08238 -0.07923 1.65602 D12 -2.54837 -0.00015 0.00326 -0.07740 -0.07388 -2.62225 D13 -2.52829 -0.00104 0.00301 -0.09236 -0.08921 -2.61750 D14 -0.39013 -0.00081 0.00150 -0.08645 -0.08493 -0.47506 D15 1.60944 -0.00053 0.00167 -0.08147 -0.07959 1.52985 D16 1.76094 -0.00049 0.00397 -0.09347 -0.08960 1.67133 D17 -2.38408 -0.00026 0.00247 -0.08757 -0.08532 -2.46941 D18 -0.38452 0.00001 0.00264 -0.08259 -0.07998 -0.46449 D19 -0.40421 -0.00065 0.00460 -0.08830 -0.08352 -0.48773 D20 1.73393 -0.00043 0.00310 -0.08244 -0.07929 1.65464 D21 -2.54969 -0.00015 0.00327 -0.07744 -0.07392 -2.62360 D22 -2.52960 -0.00103 0.00301 -0.09239 -0.08924 -2.61883 D23 -0.39146 -0.00081 0.00151 -0.08652 -0.08500 -0.47646 D24 1.60812 -0.00053 0.00168 -0.08153 -0.07963 1.52849 D25 1.75965 -0.00049 0.00397 -0.09353 -0.08966 1.66999 D26 -2.38540 -0.00027 0.00247 -0.08767 -0.08543 -2.47082 D27 -0.38582 0.00001 0.00264 -0.08267 -0.08005 -0.46588 D28 0.14569 0.00020 -0.00062 0.01561 0.01510 0.16079 D29 -2.99971 0.00029 -0.00066 0.01951 0.01900 -2.98072 D30 -2.00036 -0.00045 -0.00037 0.00794 0.00773 -1.99264 D31 1.13742 -0.00036 -0.00041 0.01185 0.01162 1.14904 D32 2.28756 0.00039 0.00123 0.00866 0.00987 2.29743 D33 -0.85785 0.00048 0.00118 0.01257 0.01377 -0.84408 D34 -0.01596 0.00059 -0.00093 0.02260 0.02189 0.00593 D35 3.12961 0.00050 -0.00089 0.01847 0.01777 -3.13581 D36 3.12970 0.00050 -0.00088 0.01844 0.01774 -3.13575 D37 -0.00792 0.00040 -0.00084 0.01430 0.01361 0.00569 D38 0.14433 0.00019 -0.00062 0.01559 0.01508 0.15941 D39 -2.00174 -0.00045 -0.00036 0.00789 0.00768 -1.99406 D40 2.28622 0.00039 0.00123 0.00861 0.00982 2.29604 D41 -3.00100 0.00029 -0.00066 0.01946 0.01895 -2.98205 D42 1.13612 -0.00036 -0.00041 0.01177 0.01155 1.14767 D43 -0.85910 0.00048 0.00119 0.01248 0.01369 -0.84541 Item Value Threshold Converged? Maximum Force 0.015637 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.212730 0.001800 NO RMS Displacement 0.050489 0.001200 NO Predicted change in Energy=-1.727156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744644 -1.228705 0.183373 2 6 0 0.744696 -1.228578 -0.183677 3 6 0 1.502740 0.077645 0.089551 4 6 0 0.666906 1.318383 0.041065 5 6 0 -0.666809 1.318379 -0.041418 6 6 0 -1.502774 0.077676 -0.088955 7 1 0 -1.241625 -2.045371 -0.375460 8 1 0 1.241693 -2.045612 0.374575 9 1 0 1.998050 0.023437 1.083911 10 1 0 1.233559 2.249024 0.078433 11 1 0 -1.233412 2.249024 -0.079445 12 1 0 -1.999268 0.023515 -1.082735 13 1 0 -2.328085 0.174233 0.648222 14 1 0 -0.854713 -1.495314 1.251374 15 1 0 0.854764 -1.494439 -1.251850 16 1 0 2.328927 0.174079 -0.646645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533903 0.000000 3 C 2.601170 1.534765 0.000000 4 C 2.915541 2.558040 1.496796 0.000000 5 C 2.558168 2.915403 2.502701 1.336263 0.000000 6 C 1.534782 2.601229 3.010810 2.502752 1.496810 7 H 1.107352 2.156247 3.500710 3.889836 3.428820 8 H 2.156254 1.107337 2.158149 3.429005 3.889970 9 H 3.146616 2.178352 1.112215 2.129873 3.169340 10 H 4.002361 3.521563 2.188029 1.090223 2.119402 11 H 3.521727 4.002185 3.497138 2.119392 1.090222 12 H 2.178340 3.147282 3.693405 3.169873 2.129897 13 H 2.166011 3.478781 3.872552 3.263080 2.131786 14 H 1.106264 2.165324 3.062942 3.420096 3.102174 15 H 2.165314 1.106251 2.165797 3.101433 3.419397 16 H 3.479018 2.166005 1.110797 2.131828 3.263458 6 7 8 9 10 6 C 0.000000 7 H 2.158150 0.000000 8 H 3.500759 2.594113 0.000000 9 H 3.692469 4.111596 2.314346 0.000000 10 H 3.497183 4.977387 4.304843 2.559037 0.000000 11 H 2.188012 4.304592 4.977568 4.092552 2.472018 12 H 1.112222 2.313989 4.112039 4.546747 4.092967 13 H 1.110807 2.674876 4.212590 4.350634 4.161097 14 H 2.165817 1.760356 2.338060 3.236187 4.444855 15 H 3.062982 2.338040 1.760330 3.011117 3.990822 16 H 3.873273 4.212878 2.674322 1.768331 2.455802 11 12 13 14 15 11 H 0.000000 12 H 2.558518 0.000000 13 H 2.456128 1.768347 0.000000 14 H 3.991811 3.010799 2.306946 0.000000 15 H 4.443931 3.237018 4.065129 3.031244 0.000000 16 H 4.161415 4.352714 4.833678 4.065085 2.307246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743019 -1.224649 0.191008 2 6 0 0.742461 -1.224868 -0.191359 3 6 0 1.503589 0.081169 0.074073 4 6 0 0.667595 1.322107 0.034221 5 6 0 -0.666898 1.322421 -0.034524 6 6 0 -1.503604 0.081918 -0.073474 7 1 0 -1.245923 -2.041185 -0.362694 8 1 0 1.244987 -2.042032 0.361729 9 1 0 2.009100 0.026822 1.063278 10 1 0 1.234824 2.252613 0.065769 11 1 0 -1.233642 2.253201 -0.066697 12 1 0 -2.010318 0.027896 -1.062090 13 1 0 -2.321257 0.178654 0.672165 14 1 0 -0.842149 -1.491255 1.260080 15 1 0 0.841461 -1.490732 -1.260614 16 1 0 2.322174 0.177423 -0.670590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6390291 4.4917733 2.4525727 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 145.7603687253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001174 0.000186 Ang= -0.14 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) = -0.260068413658E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9999 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 -0.000029664 -0.000261633 0.001866184 2 6 0.000023952 -0.000260533 -0.001864902 3 6 0.000214974 0.001109596 0.001887643 4 6 -0.001940228 -0.000452421 -0.001071305 5 6 0.001935436 -0.000459607 0.001069984 6 6 -0.000210948 0.001112751 -0.001885897 7 1 -0.000409072 -0.001115947 0.000268274 8 1 0.000412710 -0.001119821 -0.000264109 9 1 -0.001068119 0.000048535 -0.000118025 10 1 -0.000187739 -0.000341682 0.000036962 11 1 0.000186333 -0.000340547 -0.000037214 12 1 0.001070001 0.000050576 0.000122084 13 1 -0.000312758 -0.000271252 -0.000245882 14 1 0.000748291 0.001286922 0.001317412 15 1 -0.000747238 0.001287152 -0.001325111 16 1 0.000314070 -0.000272091 0.000243904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940228 RMS 0.000924071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002637025 RMS 0.000524057 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.18D-03 DEPred=-1.73D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5639D+00 Trust test= 1.26D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00482 0.01306 0.01453 0.01925 Eigenvalues --- 0.02677 0.02822 0.03455 0.03832 0.04683 Eigenvalues --- 0.05003 0.05559 0.05623 0.08278 0.08852 Eigenvalues --- 0.08930 0.09865 0.10000 0.10299 0.12198 Eigenvalues --- 0.12714 0.16000 0.16002 0.20382 0.20641 Eigenvalues --- 0.21988 0.25548 0.26889 0.27124 0.27752 Eigenvalues --- 0.28004 0.28192 0.30452 0.30739 0.30850 Eigenvalues --- 0.30892 0.31623 0.32276 0.34729 0.34740 Eigenvalues --- 0.48636 0.63655 RFO step: Lambda=-2.47569079D-03 EMin= 1.41865657D-03 Quartic linear search produced a step of 1.04327. Iteration 1 RMS(Cart)= 0.09520924 RMS(Int)= 0.01943592 Iteration 2 RMS(Cart)= 0.02002133 RMS(Int)= 0.00239714 Iteration 3 RMS(Cart)= 0.00029671 RMS(Int)= 0.00238195 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00238195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89866 0.00015 0.03878 -0.01897 0.01684 2.91550 R2 2.90032 0.00030 0.02567 -0.01008 0.01434 2.91466 R3 2.09259 0.00087 -0.00966 0.00555 -0.00410 2.08849 R4 2.09054 0.00089 -0.01035 0.00602 -0.00433 2.08620 R5 2.90028 0.00030 0.02582 -0.01013 0.01444 2.91472 R6 2.09256 0.00088 -0.00968 0.00559 -0.00409 2.08848 R7 2.09051 0.00090 -0.01038 0.00607 -0.00431 2.08620 R8 2.82854 -0.00091 0.01225 -0.00648 0.00735 2.83588 R9 2.10178 -0.00058 -0.00488 -0.00193 -0.00681 2.09497 R10 2.09910 0.00005 -0.00313 0.00057 -0.00256 2.09654 R11 2.52517 -0.00264 0.00595 -0.00680 0.00194 2.52711 R12 2.06022 -0.00039 -0.00056 -0.00152 -0.00207 2.05815 R13 2.82856 -0.00092 0.01221 -0.00650 0.00729 2.83585 R14 2.06022 -0.00039 -0.00057 -0.00151 -0.00207 2.05815 R15 2.10180 -0.00059 -0.00483 -0.00196 -0.00679 2.09500 R16 2.09912 0.00005 -0.00308 0.00055 -0.00253 2.09659 A1 2.02315 -0.00068 -0.02299 -0.02083 -0.05439 1.96877 A2 1.89132 -0.00004 0.01414 -0.00076 0.01715 1.90847 A3 1.90460 0.00024 0.00669 0.00189 0.01082 1.91542 A4 1.89284 0.00014 0.00431 0.00456 0.01256 1.90540 A5 1.90423 0.00025 0.00226 0.00550 0.01040 1.91463 A6 1.83881 0.00015 -0.00258 0.01279 0.00834 1.84714 A7 2.02310 -0.00068 -0.02300 -0.02085 -0.05442 1.96868 A8 1.89134 -0.00004 0.01413 -0.00075 0.01715 1.90850 A9 1.90460 0.00024 0.00664 0.00192 0.01081 1.91541 A10 1.89287 0.00014 0.00435 0.00453 0.01258 1.90545 A11 1.90424 0.00025 0.00229 0.00548 0.01041 1.91465 A12 1.83880 0.00015 -0.00258 0.01282 0.00836 1.84716 A13 2.00856 0.00005 -0.01061 -0.01055 -0.02748 1.98108 A14 1.91520 -0.00017 0.00950 -0.00046 0.01106 1.92626 A15 1.89997 -0.00008 0.00420 -0.00143 0.00414 1.90411 A16 1.89446 0.00019 0.00347 0.00401 0.00887 1.90334 A17 1.89854 -0.00015 -0.00442 0.00350 0.00167 1.90021 A18 1.83955 0.00017 -0.00150 0.00645 0.00408 1.84363 A19 2.16439 0.00032 0.00335 -0.00386 -0.00276 2.16163 A20 2.00011 -0.00018 -0.00080 0.00145 0.00176 2.00187 A21 2.11869 -0.00014 -0.00254 0.00241 0.00099 2.11968 A22 2.16445 0.00032 0.00339 -0.00386 -0.00273 2.16173 A23 2.11867 -0.00014 -0.00254 0.00241 0.00099 2.11966 A24 2.00006 -0.00018 -0.00084 0.00145 0.00173 2.00179 A25 2.00869 0.00005 -0.01054 -0.01053 -0.02739 1.98130 A26 1.91516 -0.00017 0.00948 -0.00044 0.01106 1.92622 A27 1.89995 -0.00008 0.00415 -0.00141 0.00411 1.90406 A28 1.89447 0.00018 0.00348 0.00398 0.00885 1.90333 A29 1.89845 -0.00015 -0.00444 0.00349 0.00163 1.90009 A30 1.83956 0.00017 -0.00149 0.00643 0.00407 1.84362 D1 0.65838 0.00086 0.12324 0.12980 0.25136 0.90974 D2 2.79029 0.00053 0.12415 0.12062 0.24319 3.03347 D3 -1.49915 0.00082 0.13185 0.13634 0.26839 -1.23077 D4 2.79026 0.00053 0.12411 0.12067 0.24319 3.03345 D5 -1.36101 0.00021 0.12503 0.11149 0.23502 -1.12600 D6 0.63273 0.00050 0.13272 0.12721 0.26022 0.89295 D7 -1.49918 0.00082 0.13184 0.13633 0.26837 -1.23081 D8 0.63272 0.00050 0.13276 0.12715 0.26020 0.89292 D9 2.62647 0.00079 0.14045 0.14287 0.28540 2.91187 D10 -0.48642 -0.00078 -0.08713 -0.09358 -0.17876 -0.66518 D11 1.65602 -0.00062 -0.08266 -0.09633 -0.17842 1.47760 D12 -2.62225 -0.00056 -0.07708 -0.08968 -0.16511 -2.78736 D13 -2.61750 -0.00036 -0.09307 -0.08160 -0.17313 -2.79063 D14 -0.47506 -0.00021 -0.08861 -0.08435 -0.17279 -0.64785 D15 1.52985 -0.00014 -0.08303 -0.07770 -0.15948 1.37037 D16 1.67133 -0.00075 -0.09348 -0.10198 -0.19552 1.47581 D17 -2.46941 -0.00060 -0.08902 -0.10473 -0.19519 -2.66459 D18 -0.46449 -0.00053 -0.08344 -0.09808 -0.18188 -0.64637 D19 -0.48773 -0.00078 -0.08714 -0.09359 -0.17878 -0.66652 D20 1.65464 -0.00062 -0.08272 -0.09633 -0.17849 1.47615 D21 -2.62360 -0.00056 -0.07711 -0.08968 -0.16515 -2.78875 D22 -2.61883 -0.00036 -0.09310 -0.08159 -0.17314 -2.79197 D23 -0.47646 -0.00021 -0.08868 -0.08433 -0.17285 -0.64930 D24 1.52849 -0.00014 -0.08307 -0.07767 -0.15950 1.36898 D25 1.66999 -0.00075 -0.09354 -0.10198 -0.19558 1.47441 D26 -2.47082 -0.00060 -0.08913 -0.10472 -0.19528 -2.66611 D27 -0.46588 -0.00053 -0.08352 -0.09806 -0.18194 -0.64782 D28 0.16079 0.00015 0.01575 0.02364 0.03950 0.20029 D29 -2.98072 0.00018 0.01982 0.02425 0.04403 -2.93669 D30 -1.99264 0.00019 0.00806 0.02860 0.03768 -1.95496 D31 1.14904 0.00021 0.01212 0.02921 0.04220 1.19124 D32 2.29743 -0.00003 0.01030 0.01709 0.02727 2.32470 D33 -0.84408 -0.00001 0.01436 0.01769 0.03180 -0.81228 D34 0.00593 0.00026 0.02284 0.01211 0.03496 0.04089 D35 -3.13581 0.00024 0.01853 0.01146 0.03017 -3.10564 D36 -3.13575 0.00024 0.01851 0.01146 0.03014 -3.10561 D37 0.00569 0.00021 0.01420 0.01081 0.02535 0.03105 D38 0.15941 0.00015 0.01573 0.02363 0.03946 0.19887 D39 -1.99406 0.00019 0.00801 0.02857 0.03759 -1.95647 D40 2.29604 -0.00003 0.01024 0.01710 0.02723 2.32327 D41 -2.98205 0.00018 0.01977 0.02423 0.04396 -2.93809 D42 1.14767 0.00021 0.01205 0.02918 0.04209 1.18976 D43 -0.84541 -0.00001 0.01428 0.01771 0.03173 -0.81368 Item Value Threshold Converged? Maximum Force 0.002637 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.441140 0.001800 NO RMS Displacement 0.108442 0.001200 NO Predicted change in Energy=-2.216796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726458 -1.218752 0.259236 2 6 0 0.726514 -1.218590 -0.259561 3 6 0 1.499425 0.058603 0.128249 4 6 0 0.665239 1.304617 0.067931 5 6 0 -0.665094 1.304585 -0.068299 6 6 0 -1.499435 0.058650 -0.127620 7 1 0 -1.258441 -2.100428 -0.142094 8 1 0 1.258491 -2.100552 0.141133 9 1 0 1.925653 -0.042615 1.146634 10 1 0 1.229062 2.233667 0.139801 11 1 0 -1.228869 2.233608 -0.140895 12 1 0 -1.926942 -0.042493 -1.145493 13 1 0 -2.368868 0.176415 0.551446 14 1 0 -0.730611 -1.338239 1.356713 15 1 0 0.730649 -1.337273 -1.357123 16 1 0 2.369692 0.176172 -0.549741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542815 0.000000 3 C 2.569698 1.542404 0.000000 4 C 2.888046 2.545109 1.500685 0.000000 5 C 2.545246 2.887831 2.505243 1.337290 0.000000 6 C 1.542370 2.569747 3.009756 2.505292 1.500667 7 H 1.105181 2.175197 3.512880 3.916502 3.457112 8 H 2.175210 1.105175 2.172594 3.457236 3.916503 9 H 3.033886 2.190487 1.108613 2.137119 3.162748 10 H 3.969574 3.511427 2.191833 1.089126 2.119982 11 H 3.511597 3.969292 3.499525 2.119971 1.089126 12 H 2.190436 3.034619 3.656861 3.163306 2.137108 13 H 2.174716 3.490725 3.893157 3.272986 2.135346 14 H 1.103971 2.179420 2.904024 3.254850 3.003244 15 H 2.179409 1.103968 2.178490 3.002439 3.254010 16 H 3.490903 2.174765 1.109440 2.135431 3.273382 6 7 8 9 10 6 C 0.000000 7 H 2.172534 0.000000 8 H 3.512909 2.532817 0.000000 9 H 3.655845 4.004231 2.385632 0.000000 10 H 3.499559 5.005149 4.334319 2.584649 0.000000 11 H 2.191764 4.334137 5.005141 4.097552 2.473907 12 H 1.108628 2.385121 4.004747 4.482893 4.097956 13 H 1.109466 2.626416 4.302403 4.341098 4.164954 14 H 2.178448 1.762373 2.452607 2.962856 4.252024 15 H 2.904058 2.452586 1.762379 3.061531 3.903948 16 H 3.893860 4.302608 2.625937 1.767123 2.451487 11 12 13 14 15 11 H 0.000000 12 H 2.584020 0.000000 13 H 2.451730 1.767150 0.000000 14 H 3.905021 3.061242 2.372029 0.000000 15 H 4.250896 2.963787 3.942194 3.082237 0.000000 16 H 4.165314 4.343248 4.864830 3.942067 2.372519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721697 -1.209644 0.273411 2 6 0 0.720811 -1.209999 -0.273807 3 6 0 1.501657 0.066895 0.098794 4 6 0 0.666909 1.313218 0.054899 5 6 0 -0.665842 1.313682 -0.055192 6 6 0 -1.501647 0.068056 -0.098161 7 1 0 -1.261782 -2.091110 -0.117424 8 1 0 1.260225 -2.092172 0.116342 9 1 0 1.947756 -0.034518 1.108613 10 1 0 1.232377 2.242057 0.115714 11 1 0 -1.230590 2.242915 -0.116681 12 1 0 -1.949089 -0.032891 -1.107448 13 1 0 -2.357540 0.186118 0.597845 14 1 0 -0.704351 -1.329170 1.370755 15 1 0 0.703357 -1.328644 -1.371242 16 1 0 2.358492 0.184167 -0.596144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6658520 4.4914516 2.4949869 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 145.9678890702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000006 -0.003427 0.000067 Ang= -0.39 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) = -0.520029700760E-02 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9998 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 0.002884159 0.002926447 -0.003719058 2 6 -0.002875095 0.002939950 0.003730089 3 6 -0.002911191 -0.001015337 -0.001281296 4 6 -0.001457771 -0.001450074 -0.001273184 5 6 0.001464327 -0.001440288 0.001275085 6 6 0.002887930 -0.001006813 0.001268037 7 1 0.000050898 -0.000562954 -0.000010819 8 1 -0.000049037 -0.000560466 0.000012257 9 1 -0.001102357 -0.000569107 0.000526136 10 1 0.000043287 -0.000108251 -0.000416591 11 1 -0.000043509 -0.000103344 0.000416958 12 1 0.001102979 -0.000566019 -0.000522430 13 1 -0.000387279 -0.000590680 -0.000164350 14 1 0.001014872 0.001347236 0.000916990 15 1 -0.001010384 0.001350151 -0.000916719 16 1 0.000388169 -0.000590451 0.000158895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730089 RMS 0.001502746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006474079 RMS 0.001114736 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.60D-03 DEPred=-2.22D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.4270D+00 3.2866D+00 Trust test= 1.17D+00 RLast= 1.10D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00503 0.01343 0.01456 0.01934 Eigenvalues --- 0.02898 0.02925 0.03836 0.04012 0.04747 Eigenvalues --- 0.05102 0.05659 0.05660 0.07767 0.08324 Eigenvalues --- 0.08404 0.09619 0.09780 0.09861 0.11944 Eigenvalues --- 0.12399 0.16000 0.16001 0.19361 0.19723 Eigenvalues --- 0.21983 0.25424 0.26602 0.27087 0.27752 Eigenvalues --- 0.28002 0.28192 0.30554 0.30739 0.30845 Eigenvalues --- 0.30892 0.31807 0.32207 0.34737 0.34740 Eigenvalues --- 0.51386 0.66001 RFO step: Lambda=-5.68864595D-04 EMin= 1.17948096D-03 Quartic linear search produced a step of 0.47481. Iteration 1 RMS(Cart)= 0.06848628 RMS(Int)= 0.00323029 Iteration 2 RMS(Cart)= 0.00335591 RMS(Int)= 0.00169715 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00169714 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91550 -0.00647 0.00800 -0.01357 -0.00766 2.90784 R2 2.91466 -0.00448 0.00681 -0.01019 -0.00425 2.91041 R3 2.08849 0.00043 -0.00195 0.00244 0.00049 2.08898 R4 2.08620 0.00076 -0.00206 0.00326 0.00120 2.08740 R5 2.91472 -0.00451 0.00685 -0.01026 -0.00427 2.91045 R6 2.08848 0.00043 -0.00194 0.00244 0.00050 2.08898 R7 2.08620 0.00076 -0.00205 0.00325 0.00121 2.08740 R8 2.83588 -0.00201 0.00349 -0.00196 0.00262 2.83850 R9 2.09497 0.00011 -0.00323 0.00149 -0.00174 2.09323 R10 2.09654 0.00014 -0.00122 0.00110 -0.00011 2.09642 R11 2.52711 -0.00285 0.00092 -0.00173 0.00115 2.52826 R12 2.05815 -0.00010 -0.00098 0.00011 -0.00088 2.05727 R13 2.83585 -0.00200 0.00346 -0.00192 0.00263 2.83848 R14 2.05815 -0.00009 -0.00098 0.00012 -0.00087 2.05728 R15 2.09500 0.00011 -0.00322 0.00147 -0.00175 2.09325 R16 2.09659 0.00014 -0.00120 0.00108 -0.00012 2.09647 A1 1.96877 0.00048 -0.02582 -0.00444 -0.03781 1.93096 A2 1.90847 -0.00042 0.00814 0.00359 0.01466 1.92313 A3 1.91542 -0.00037 0.00514 -0.00411 0.00228 1.91770 A4 1.90540 -0.00004 0.00597 0.00396 0.01257 1.91797 A5 1.91463 -0.00016 0.00494 -0.00381 0.00279 1.91742 A6 1.84714 0.00050 0.00396 0.00554 0.00810 1.85525 A7 1.96868 0.00048 -0.02584 -0.00443 -0.03782 1.93086 A8 1.90850 -0.00042 0.00815 0.00359 0.01466 1.92315 A9 1.91541 -0.00036 0.00513 -0.00408 0.00230 1.91771 A10 1.90545 -0.00004 0.00597 0.00394 0.01255 1.91800 A11 1.91465 -0.00016 0.00494 -0.00383 0.00277 1.91742 A12 1.84716 0.00050 0.00397 0.00554 0.00812 1.85528 A13 1.98108 0.00017 -0.01305 -0.00221 -0.01956 1.96152 A14 1.92626 -0.00069 0.00525 -0.00773 -0.00126 1.92500 A15 1.90411 -0.00029 0.00197 0.00200 0.00509 1.90920 A16 1.90334 0.00022 0.00421 -0.00170 0.00317 1.90650 A17 1.90021 0.00028 0.00079 0.00723 0.00996 1.91017 A18 1.84363 0.00034 0.00194 0.00301 0.00433 1.84796 A19 2.16163 -0.00064 -0.00131 -0.00314 -0.00618 2.15545 A20 2.00187 0.00026 0.00084 0.00145 0.00313 2.00499 A21 2.11968 0.00039 0.00047 0.00174 0.00306 2.12273 A22 2.16173 -0.00065 -0.00129 -0.00316 -0.00618 2.15555 A23 2.11966 0.00039 0.00047 0.00173 0.00305 2.12271 A24 2.00179 0.00026 0.00082 0.00147 0.00313 2.00492 A25 1.98130 0.00016 -0.01300 -0.00225 -0.01956 1.96174 A26 1.92622 -0.00068 0.00525 -0.00770 -0.00124 1.92498 A27 1.90406 -0.00029 0.00195 0.00200 0.00508 1.90914 A28 1.90333 0.00022 0.00420 -0.00170 0.00316 1.90649 A29 1.90009 0.00028 0.00077 0.00725 0.00996 1.91005 A30 1.84362 0.00034 0.00193 0.00300 0.00432 1.84794 D1 0.90974 0.00029 0.11935 0.02311 0.14133 1.05107 D2 3.03347 0.00027 0.11547 0.02771 0.14208 -3.10764 D3 -1.23077 0.00043 0.12743 0.03411 0.16172 -1.06905 D4 3.03345 0.00027 0.11547 0.02773 0.14210 -3.10763 D5 -1.12600 0.00024 0.11159 0.03232 0.14285 -0.98315 D6 0.89295 0.00041 0.12355 0.03872 0.16248 1.05544 D7 -1.23081 0.00043 0.12743 0.03411 0.16171 -1.06910 D8 0.89292 0.00040 0.12354 0.03871 0.16246 1.05538 D9 2.91187 0.00057 0.13551 0.04511 0.18209 3.09396 D10 -0.66518 -0.00019 -0.08487 -0.02190 -0.10509 -0.77027 D11 1.47760 -0.00031 -0.08472 -0.03157 -0.11576 1.36184 D12 -2.78736 -0.00045 -0.07840 -0.03113 -0.10830 -2.89566 D13 -2.79063 0.00004 -0.08220 -0.02631 -0.10716 -2.89779 D14 -0.64785 -0.00007 -0.08204 -0.03598 -0.11783 -0.76568 D15 1.37037 -0.00021 -0.07572 -0.03553 -0.11037 1.26000 D16 1.47581 -0.00045 -0.09283 -0.03306 -0.12574 1.35007 D17 -2.66459 -0.00056 -0.09268 -0.04273 -0.13641 -2.80101 D18 -0.64637 -0.00070 -0.08636 -0.04228 -0.12895 -0.77532 D19 -0.66652 -0.00020 -0.08489 -0.02174 -0.10494 -0.77146 D20 1.47615 -0.00031 -0.08475 -0.03140 -0.11563 1.36052 D21 -2.78875 -0.00045 -0.07841 -0.03096 -0.10815 -2.89690 D22 -2.79197 0.00004 -0.08221 -0.02614 -0.10700 -2.89897 D23 -0.64930 -0.00007 -0.08207 -0.03580 -0.11768 -0.76699 D24 1.36898 -0.00021 -0.07573 -0.03536 -0.11020 1.25878 D25 1.47441 -0.00045 -0.09286 -0.03287 -0.12558 1.34883 D26 -2.66611 -0.00056 -0.09272 -0.04253 -0.13627 -2.80237 D27 -0.64782 -0.00070 -0.08639 -0.04209 -0.12879 -0.77661 D28 0.20029 0.00010 0.01875 0.02267 0.04134 0.24163 D29 -2.93669 -0.00003 0.02090 0.01151 0.03211 -2.90458 D30 -1.95496 0.00071 0.01789 0.03552 0.05416 -1.90080 D31 1.19124 0.00057 0.02004 0.02436 0.04493 1.23617 D32 2.32470 0.00003 0.01295 0.02897 0.04183 2.36653 D33 -0.81228 -0.00010 0.01510 0.01781 0.03259 -0.77969 D34 0.04089 -0.00037 0.01660 -0.02467 -0.00847 0.03243 D35 -3.10564 -0.00023 0.01433 -0.01272 0.00145 -3.10419 D36 -3.10561 -0.00023 0.01431 -0.01279 0.00137 -3.10424 D37 0.03105 -0.00009 0.01204 -0.00084 0.01128 0.04233 D38 0.19887 0.00010 0.01874 0.02285 0.04150 0.24037 D39 -1.95647 0.00071 0.01785 0.03568 0.05429 -1.90218 D40 2.32327 0.00004 0.01293 0.02913 0.04197 2.36525 D41 -2.93809 -0.00003 0.02087 0.01162 0.03219 -2.90589 D42 1.18976 0.00057 0.01998 0.02446 0.04498 1.23474 D43 -0.81368 -0.00010 0.01507 0.01791 0.03267 -0.78102 Item Value Threshold Converged? Maximum Force 0.006474 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.273416 0.001800 NO RMS Displacement 0.069377 0.001200 NO Predicted change in Energy=-9.783728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707190 -1.204583 0.302821 2 6 0 0.707245 -1.204409 -0.303123 3 6 0 1.490811 0.042311 0.148266 4 6 0 0.664800 1.294725 0.074941 5 6 0 -0.664640 1.294707 -0.075241 6 6 0 -1.490836 0.042377 -0.147690 7 1 0 -1.250704 -2.119164 0.002592 8 1 0 1.250759 -2.119178 -0.003481 9 1 0 1.860924 -0.090615 1.183797 10 1 0 1.229844 2.221539 0.158158 11 1 0 -1.229607 2.221513 -0.159165 12 1 0 -1.862144 -0.090447 -1.182817 13 1 0 -2.393889 0.158665 0.486145 14 1 0 -0.643450 -1.229697 1.405299 15 1 0 0.643515 -1.228769 -1.405619 16 1 0 2.394567 0.158400 -0.484563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538764 0.000000 3 C 2.531767 1.540142 0.000000 4 C 2.860214 2.527925 1.502069 0.000000 5 C 2.528081 2.859997 2.502883 1.337896 0.000000 6 C 1.540121 2.531837 2.996300 2.502939 1.502058 7 H 1.105443 2.182614 3.494153 3.915230 3.464686 8 H 2.182628 1.105438 2.180066 3.464712 3.915165 9 H 2.934664 2.186880 1.107691 2.139963 3.143688 10 H 3.938444 3.496142 2.194820 1.088662 2.121924 11 H 3.496353 3.938154 3.499158 2.121914 1.088668 12 H 2.186856 2.935394 3.609947 3.144218 2.139952 13 H 2.176467 3.478211 3.901102 3.288662 2.143839 14 H 1.104605 2.178009 2.784459 3.139120 2.926613 15 H 2.178016 1.104605 2.179017 2.925838 3.138329 16 H 3.478303 2.176517 1.109380 2.143916 3.288995 6 7 8 9 10 6 C 0.000000 7 H 2.180025 0.000000 8 H 3.494204 2.501471 0.000000 9 H 3.608995 3.897755 2.428374 0.000000 10 H 3.499198 5.001902 4.343776 2.606963 0.000000 11 H 2.194767 4.343741 5.001804 4.086669 2.479837 12 H 1.107700 2.427910 3.898301 4.411588 4.087039 13 H 1.109403 2.594070 4.325709 4.318831 4.182638 14 H 2.178993 1.768473 2.522671 2.760157 4.120149 15 H 2.784538 2.522683 1.768492 3.079376 3.833250 16 H 3.901706 4.325809 2.593665 1.769240 2.454835 11 12 13 14 15 11 H 0.000000 12 H 2.606363 0.000000 13 H 2.455060 1.769249 0.000000 14 H 3.834316 3.079197 2.415871 0.000000 15 H 4.119062 2.761113 3.837912 3.091528 0.000000 16 H 4.182936 4.320773 4.885856 3.837701 2.416354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700015 -1.192915 0.319892 2 6 0 0.699263 -1.193165 -0.320276 3 6 0 1.493973 0.053289 0.111959 4 6 0 0.666820 1.305967 0.058786 5 6 0 -0.665879 1.306377 -0.059016 6 6 0 -1.493991 0.054312 -0.111387 7 1 0 -1.250962 -2.107311 0.032944 8 1 0 1.249614 -2.108118 -0.033971 9 1 0 1.889121 -0.079794 1.138177 10 1 0 1.234015 2.232599 0.128262 11 1 0 -1.232426 2.233365 -0.129145 12 1 0 -1.890409 -0.078355 -1.137180 13 1 0 -2.381323 0.170861 0.544230 14 1 0 -0.609487 -1.218091 1.420493 15 1 0 0.608727 -1.217462 -1.420897 16 1 0 2.382106 0.169116 -0.542662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7081332 4.5237023 2.5426406 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 146.3593327756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000004 -0.002388 -0.000025 Ang= -0.27 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) = -0.600694336129E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9997 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 0.000723298 0.000597008 -0.004144587 2 6 -0.000716767 0.000603938 0.004151523 3 6 -0.001097893 -0.000004117 -0.002498123 4 6 -0.000944029 -0.000738972 -0.000488652 5 6 0.000947157 -0.000731748 0.000488448 6 6 0.001082551 0.000000547 0.002489168 7 1 0.000312777 0.000229371 0.000109701 8 1 -0.000312799 0.000230739 -0.000109062 9 1 -0.000479626 -0.000253691 0.000707514 10 1 0.000013000 -0.000105643 -0.000667178 11 1 -0.000012858 -0.000104065 0.000670092 12 1 0.000482302 -0.000252462 -0.000705620 13 1 0.000036494 -0.000183960 -0.000424001 14 1 0.000337899 0.000448104 0.000539456 15 1 -0.000335373 0.000448309 -0.000538063 16 1 -0.000036133 -0.000183359 0.000419383 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151523 RMS 0.001106776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003105806 RMS 0.000567144 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -8.07D-04 DEPred=-9.78D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 2.4000D+00 2.1098D+00 Trust test= 8.24D-01 RLast= 7.03D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00520 0.01301 0.01458 0.01936 Eigenvalues --- 0.02988 0.03056 0.04101 0.04144 0.04808 Eigenvalues --- 0.05181 0.05711 0.05813 0.07416 0.07956 Eigenvalues --- 0.08039 0.09433 0.09549 0.09568 0.11774 Eigenvalues --- 0.12167 0.16000 0.16001 0.18728 0.19101 Eigenvalues --- 0.21979 0.24668 0.26398 0.27083 0.27752 Eigenvalues --- 0.28013 0.28192 0.30528 0.30739 0.30885 Eigenvalues --- 0.30904 0.31630 0.32162 0.34737 0.34740 Eigenvalues --- 0.46377 0.59907 RFO step: Lambda=-2.14313538D-04 EMin= 2.47649678D-03 Quartic linear search produced a step of 0.03558. Iteration 1 RMS(Cart)= 0.00891055 RMS(Int)= 0.00007122 Iteration 2 RMS(Cart)= 0.00008217 RMS(Int)= 0.00003960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90784 -0.00311 -0.00027 -0.00672 -0.00702 2.90082 R2 2.91041 -0.00200 -0.00015 -0.00457 -0.00472 2.90569 R3 2.08898 -0.00037 0.00002 0.00014 0.00016 2.08914 R4 2.08740 0.00055 0.00004 0.00333 0.00338 2.09078 R5 2.91045 -0.00202 -0.00015 -0.00461 -0.00476 2.90569 R6 2.08898 -0.00037 0.00002 0.00014 0.00016 2.08914 R7 2.08740 0.00055 0.00004 0.00333 0.00338 2.09078 R8 2.83850 -0.00098 0.00009 -0.00255 -0.00245 2.83604 R9 2.09323 0.00053 -0.00006 0.00237 0.00231 2.09555 R10 2.09642 -0.00029 0.00000 -0.00045 -0.00045 2.09597 R11 2.52826 -0.00155 0.00004 -0.00248 -0.00243 2.52583 R12 2.05727 -0.00013 -0.00003 -0.00032 -0.00036 2.05692 R13 2.83848 -0.00097 0.00009 -0.00254 -0.00244 2.83604 R14 2.05728 -0.00013 -0.00003 -0.00032 -0.00035 2.05693 R15 2.09325 0.00053 -0.00006 0.00236 0.00229 2.09554 R16 2.09647 -0.00029 0.00000 -0.00046 -0.00047 2.09600 A1 1.93096 0.00049 -0.00135 0.00545 0.00396 1.93492 A2 1.92313 -0.00016 0.00052 0.00172 0.00228 1.92541 A3 1.91770 -0.00031 0.00008 -0.00534 -0.00524 1.91246 A4 1.91797 0.00015 0.00045 0.00332 0.00379 1.92176 A5 1.91742 -0.00041 0.00010 -0.00611 -0.00598 1.91144 A6 1.85525 0.00022 0.00029 0.00068 0.00096 1.85620 A7 1.93086 0.00049 -0.00135 0.00547 0.00397 1.93484 A8 1.92315 -0.00016 0.00052 0.00172 0.00228 1.92543 A9 1.91771 -0.00031 0.00008 -0.00533 -0.00523 1.91248 A10 1.91800 0.00015 0.00045 0.00331 0.00378 1.92178 A11 1.91742 -0.00041 0.00010 -0.00612 -0.00598 1.91144 A12 1.85528 0.00022 0.00029 0.00067 0.00095 1.85623 A13 1.96152 0.00007 -0.00070 0.00279 0.00196 1.96348 A14 1.92500 -0.00025 -0.00004 -0.00597 -0.00599 1.91901 A15 1.90920 -0.00004 0.00018 0.00299 0.00318 1.91238 A16 1.90650 -0.00018 0.00011 -0.00583 -0.00572 1.90079 A17 1.91017 0.00027 0.00035 0.00509 0.00548 1.91565 A18 1.84796 0.00014 0.00015 0.00090 0.00105 1.84902 A19 2.15545 -0.00018 -0.00022 -0.00041 -0.00075 2.15470 A20 2.00499 0.00008 0.00011 0.00018 0.00033 2.00533 A21 2.12273 0.00010 0.00011 0.00019 0.00033 2.12306 A22 2.15555 -0.00018 -0.00022 -0.00043 -0.00077 2.15478 A23 2.12271 0.00010 0.00011 0.00019 0.00034 2.12304 A24 2.00492 0.00008 0.00011 0.00020 0.00035 2.00527 A25 1.96174 0.00007 -0.00070 0.00273 0.00190 1.96364 A26 1.92498 -0.00025 -0.00004 -0.00595 -0.00597 1.91901 A27 1.90914 -0.00004 0.00018 0.00300 0.00318 1.91232 A28 1.90649 -0.00018 0.00011 -0.00583 -0.00572 1.90078 A29 1.91005 0.00027 0.00035 0.00512 0.00551 1.91556 A30 1.84794 0.00014 0.00015 0.00091 0.00106 1.84900 D1 1.05107 -0.00062 0.00503 -0.01827 -0.01326 1.03781 D2 -3.10764 -0.00021 0.00505 -0.00932 -0.00428 -3.11192 D3 -1.06905 -0.00022 0.00575 -0.01066 -0.00490 -1.07395 D4 -3.10763 -0.00021 0.00506 -0.00932 -0.00428 -3.11191 D5 -0.98315 0.00020 0.00508 -0.00037 0.00470 -0.97845 D6 1.05544 0.00019 0.00578 -0.00170 0.00409 1.05952 D7 -1.06910 -0.00022 0.00575 -0.01065 -0.00489 -1.07399 D8 1.05538 0.00019 0.00578 -0.00170 0.00409 1.05947 D9 3.09396 0.00018 0.00648 -0.00303 0.00347 3.09743 D10 -0.77027 0.00042 -0.00374 0.00681 0.00312 -0.76715 D11 1.36184 0.00006 -0.00412 -0.00307 -0.00716 1.35467 D12 -2.89566 0.00006 -0.00385 -0.00363 -0.00745 -2.90311 D13 -2.89779 0.00020 -0.00381 -0.00117 -0.00496 -2.90274 D14 -0.76568 -0.00016 -0.00419 -0.01105 -0.01524 -0.78092 D15 1.26000 -0.00016 -0.00393 -0.01161 -0.01553 1.24448 D16 1.35007 0.00008 -0.00447 -0.00036 -0.00482 1.34526 D17 -2.80101 -0.00028 -0.00485 -0.01024 -0.01510 -2.81611 D18 -0.77532 -0.00028 -0.00459 -0.01080 -0.01539 -0.79071 D19 -0.77146 0.00042 -0.00373 0.00704 0.00335 -0.76811 D20 1.36052 0.00006 -0.00411 -0.00282 -0.00691 1.35361 D21 -2.89690 0.00006 -0.00385 -0.00340 -0.00722 -2.90412 D22 -2.89897 0.00020 -0.00381 -0.00094 -0.00473 -2.90369 D23 -0.76699 -0.00016 -0.00419 -0.01080 -0.01498 -0.78197 D24 1.25878 -0.00016 -0.00392 -0.01138 -0.01530 1.24348 D25 1.34883 0.00008 -0.00447 -0.00011 -0.00457 1.34426 D26 -2.80237 -0.00028 -0.00485 -0.00997 -0.01483 -2.81720 D27 -0.77661 -0.00028 -0.00458 -0.01056 -0.01514 -0.79175 D28 0.24163 0.00008 0.00147 0.01637 0.01785 0.25948 D29 -2.90458 -0.00004 0.00114 0.00692 0.00806 -2.89652 D30 -1.90080 0.00048 0.00193 0.02627 0.02821 -1.87258 D31 1.23617 0.00036 0.00160 0.01682 0.01843 1.25461 D32 2.36653 0.00027 0.00149 0.02562 0.02712 2.39365 D33 -0.77969 0.00015 0.00116 0.01617 0.01734 -0.76235 D34 0.03243 -0.00056 -0.00030 -0.03020 -0.03049 0.00193 D35 -3.10419 -0.00043 0.00005 -0.02011 -0.02005 -3.12424 D36 -3.10424 -0.00043 0.00005 -0.02013 -0.02007 -3.12431 D37 0.04233 -0.00030 0.00040 -0.01004 -0.00963 0.03270 D38 0.24037 0.00008 0.00148 0.01661 0.01809 0.25847 D39 -1.90218 0.00048 0.00193 0.02652 0.02847 -1.87370 D40 2.36525 0.00027 0.00149 0.02585 0.02736 2.39261 D41 -2.90589 -0.00004 0.00115 0.00714 0.00829 -2.89760 D42 1.23474 0.00036 0.00160 0.01706 0.01867 1.25341 D43 -0.78102 0.00015 0.00116 0.01638 0.01756 -0.76346 Item Value Threshold Converged? Maximum Force 0.003106 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.043862 0.001800 NO RMS Displacement 0.008913 0.001200 NO Predicted change in Energy=-1.101992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706912 -1.204873 0.298763 2 6 0 0.706959 -1.204732 -0.299019 3 6 0 1.488722 0.042857 0.144440 4 6 0 0.665206 1.294975 0.064869 5 6 0 -0.665073 1.294977 -0.065072 6 6 0 -1.488752 0.042927 -0.143967 7 1 0 -1.250216 -2.119921 -0.000733 8 1 0 1.250263 -2.119935 -0.000009 9 1 0 1.847425 -0.085729 1.185828 10 1 0 1.232092 2.221513 0.135175 11 1 0 -1.231884 2.221526 -0.135954 12 1 0 -1.848431 -0.085544 -1.185032 13 1 0 -2.398341 0.152591 0.481212 14 1 0 -0.642498 -1.228202 1.403031 15 1 0 0.642565 -1.227431 -1.403302 16 1 0 2.398880 0.152376 -0.479911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535048 0.000000 3 C 2.530110 1.537625 0.000000 4 C 2.861233 2.526400 1.500770 0.000000 5 C 2.526535 2.861075 2.500107 1.336610 0.000000 6 C 1.537625 2.530186 2.991410 2.500154 1.500766 7 H 1.105527 2.181073 3.492917 3.915950 3.465265 8 H 2.181086 1.105524 2.180688 3.465273 3.915912 9 H 2.926432 2.181193 1.108915 2.135541 3.127899 10 H 3.940383 3.493343 2.193738 1.088474 2.120803 11 H 3.493535 3.940171 3.496701 2.120796 1.088481 12 H 2.181195 2.927049 3.594520 3.128331 2.135529 13 H 2.176449 3.477638 3.903167 3.296013 2.146552 14 H 1.106391 2.172224 2.782399 3.141209 2.919293 15 H 2.172239 1.106392 2.173734 2.918660 3.140592 16 H 3.477700 2.176479 1.109141 2.146612 3.296276 6 7 8 9 10 6 C 0.000000 7 H 2.180672 0.000000 8 H 3.492979 2.500479 0.000000 9 H 3.593743 3.891176 2.429158 0.000000 10 H 3.496734 5.002837 4.343590 2.608807 0.000000 11 H 2.193704 4.343591 5.002781 4.068499 2.478849 12 H 1.108914 2.428810 3.891649 4.390938 4.068794 13 H 1.109155 2.591288 4.325304 4.310430 4.192878 14 H 2.173734 1.770604 2.519177 2.748116 4.125783 15 H 2.782490 2.519198 1.770619 3.075511 3.822260 16 H 3.903655 4.325373 2.590951 1.770730 2.453783 11 12 13 14 15 11 H 0.000000 12 H 2.608307 0.000000 13 H 2.453977 1.770728 0.000000 14 H 3.823150 3.075388 2.416470 0.000000 15 H 4.124929 2.748929 3.834444 3.086567 0.000000 16 H 4.193105 4.312012 4.892554 3.834247 2.416849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700608 -1.193402 0.313762 2 6 0 0.700175 -1.193509 -0.314073 3 6 0 1.491461 0.053927 0.112612 4 6 0 0.666664 1.306198 0.050664 5 6 0 -0.666086 1.306448 -0.050843 6 6 0 -1.491493 0.054552 -0.112153 7 1 0 -1.250353 -2.108344 0.025920 8 1 0 1.249571 -2.108819 -0.026748 9 1 0 1.872294 -0.074747 1.146102 10 1 0 1.235094 2.232630 0.108864 11 1 0 -1.234110 2.233103 -0.109592 12 1 0 -1.873343 -0.073832 -1.145303 13 1 0 -2.387505 0.164371 0.532307 14 1 0 -0.612635 -1.216765 1.416402 15 1 0 0.612213 -1.216174 -1.416730 16 1 0 2.388099 0.163290 -0.531029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7127560 4.5376682 2.5449626 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 146.4343919900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000841 -0.000066 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614779295523E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9997 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 0.000064368 -0.000117903 -0.000562107 2 6 -0.000063650 -0.000115574 0.000563252 3 6 0.000192234 -0.000100838 -0.000865542 4 6 0.000339769 -0.000033900 0.000153602 5 6 -0.000338337 -0.000030586 -0.000155944 6 6 -0.000196533 -0.000100616 0.000865667 7 1 0.000255274 0.000384492 0.000054840 8 1 -0.000255774 0.000384190 -0.000054385 9 1 -0.000031192 -0.000021441 0.000521421 10 1 0.000100769 0.000057528 -0.000489706 11 1 -0.000100346 0.000057225 0.000493052 12 1 0.000033547 -0.000022272 -0.000522119 13 1 0.000201081 -0.000114339 -0.000348547 14 1 0.000002107 -0.000055712 0.000298593 15 1 -0.000001528 -0.000056665 -0.000297873 16 1 -0.000201789 -0.000113587 0.000345797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865667 RMS 0.000308378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482066 RMS 0.000168747 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.41D-04 DEPred=-1.10D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 3.5482D+00 3.0091D-01 Trust test= 1.28D+00 RLast= 1.00D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00521 0.00917 0.01458 0.01843 Eigenvalues --- 0.02966 0.03036 0.04129 0.04267 0.04813 Eigenvalues --- 0.05226 0.05722 0.05923 0.07440 0.07990 Eigenvalues --- 0.08078 0.09469 0.09539 0.09584 0.11672 Eigenvalues --- 0.12189 0.15999 0.16001 0.18725 0.19063 Eigenvalues --- 0.21978 0.24787 0.26409 0.27090 0.27541 Eigenvalues --- 0.27753 0.28191 0.30252 0.30739 0.30760 Eigenvalues --- 0.30891 0.31601 0.32169 0.34740 0.34764 Eigenvalues --- 0.46074 0.62978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.95502551D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42204 -0.42204 Iteration 1 RMS(Cart)= 0.00735389 RMS(Int)= 0.00004277 Iteration 2 RMS(Cart)= 0.00005273 RMS(Int)= 0.00001868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90082 -0.00042 -0.00296 0.00026 -0.00270 2.89812 R2 2.90569 -0.00023 -0.00199 0.00034 -0.00163 2.90406 R3 2.08914 -0.00046 0.00007 -0.00200 -0.00193 2.08721 R4 2.09078 0.00030 0.00142 0.00100 0.00243 2.09320 R5 2.90569 -0.00023 -0.00201 0.00036 -0.00164 2.90405 R6 2.08914 -0.00046 0.00007 -0.00200 -0.00193 2.08721 R7 2.09078 0.00030 0.00143 0.00100 0.00243 2.09321 R8 2.83604 0.00004 -0.00104 0.00096 -0.00008 2.83596 R9 2.09555 0.00048 0.00098 0.00169 0.00267 2.09821 R10 2.09597 -0.00037 -0.00019 -0.00148 -0.00167 2.09430 R11 2.52583 0.00045 -0.00103 0.00178 0.00074 2.52656 R12 2.05692 0.00007 -0.00015 0.00036 0.00021 2.05712 R13 2.83604 0.00005 -0.00103 0.00096 -0.00008 2.83596 R14 2.05693 0.00007 -0.00015 0.00035 0.00020 2.05714 R15 2.09554 0.00048 0.00097 0.00169 0.00266 2.09820 R16 2.09600 -0.00037 -0.00020 -0.00148 -0.00168 2.09432 A1 1.93492 0.00017 0.00167 -0.00090 0.00076 1.93568 A2 1.92541 -0.00011 0.00096 -0.00158 -0.00062 1.92479 A3 1.91246 -0.00002 -0.00221 0.00210 -0.00012 1.91234 A4 1.92176 -0.00002 0.00160 -0.00139 0.00021 1.92196 A5 1.91144 -0.00006 -0.00252 0.00213 -0.00039 1.91105 A6 1.85620 0.00003 0.00040 -0.00028 0.00013 1.85633 A7 1.93484 0.00017 0.00168 -0.00088 0.00078 1.93562 A8 1.92543 -0.00011 0.00096 -0.00159 -0.00063 1.92480 A9 1.91248 -0.00002 -0.00221 0.00209 -0.00012 1.91236 A10 1.92178 -0.00002 0.00160 -0.00139 0.00020 1.92199 A11 1.91144 -0.00006 -0.00253 0.00214 -0.00038 1.91106 A12 1.85623 0.00003 0.00040 -0.00029 0.00011 1.85634 A13 1.96348 -0.00003 0.00083 -0.00073 0.00004 1.96351 A14 1.91901 0.00006 -0.00253 0.00028 -0.00224 1.91677 A15 1.91238 -0.00006 0.00134 0.00038 0.00171 1.91409 A16 1.90079 -0.00012 -0.00241 -0.00160 -0.00401 1.89677 A17 1.91565 0.00014 0.00231 0.00186 0.00418 1.91983 A18 1.84902 0.00000 0.00044 -0.00016 0.00030 1.84931 A19 2.15470 -0.00008 -0.00032 -0.00045 -0.00085 2.15385 A20 2.00533 0.00003 0.00014 0.00009 0.00026 2.00559 A21 2.12306 0.00006 0.00014 0.00038 0.00055 2.12362 A22 2.15478 -0.00008 -0.00033 -0.00046 -0.00087 2.15390 A23 2.12304 0.00006 0.00014 0.00039 0.00056 2.12360 A24 2.00527 0.00003 0.00015 0.00010 0.00028 2.00555 A25 1.96364 -0.00003 0.00080 -0.00076 -0.00002 1.96362 A26 1.91901 0.00006 -0.00252 0.00028 -0.00223 1.91678 A27 1.91232 -0.00006 0.00134 0.00038 0.00172 1.91404 A28 1.90078 -0.00011 -0.00241 -0.00160 -0.00401 1.89677 A29 1.91556 0.00014 0.00232 0.00188 0.00421 1.91977 A30 1.84900 0.00000 0.00045 -0.00015 0.00031 1.84931 D1 1.03781 -0.00003 -0.00560 0.00345 -0.00215 1.03566 D2 -3.11192 -0.00001 -0.00181 0.00001 -0.00179 -3.11371 D3 -1.07395 -0.00005 -0.00207 -0.00003 -0.00210 -1.07605 D4 -3.11191 -0.00001 -0.00181 0.00000 -0.00180 -3.11371 D5 -0.97845 0.00000 0.00199 -0.00344 -0.00145 -0.97989 D6 1.05952 -0.00004 0.00172 -0.00348 -0.00175 1.05777 D7 -1.07399 -0.00005 -0.00206 -0.00002 -0.00208 -1.07607 D8 1.05947 -0.00003 0.00173 -0.00345 -0.00172 1.05774 D9 3.09743 -0.00007 0.00147 -0.00350 -0.00203 3.09541 D10 -0.76715 0.00005 0.00132 -0.00447 -0.00314 -0.77029 D11 1.35467 -0.00008 -0.00302 -0.00683 -0.00985 1.34483 D12 -2.90311 -0.00007 -0.00315 -0.00663 -0.00976 -2.91288 D13 -2.90274 0.00008 -0.00209 -0.00092 -0.00301 -2.90575 D14 -0.78092 -0.00004 -0.00643 -0.00328 -0.00971 -0.79064 D15 1.24448 -0.00004 -0.00655 -0.00308 -0.00963 1.23484 D16 1.34526 0.00009 -0.00203 -0.00102 -0.00305 1.34221 D17 -2.81611 -0.00003 -0.00637 -0.00339 -0.00976 -2.82587 D18 -0.79071 -0.00003 -0.00650 -0.00318 -0.00968 -0.80039 D19 -0.76811 0.00005 0.00141 -0.00426 -0.00283 -0.77094 D20 1.35361 -0.00008 -0.00292 -0.00660 -0.00951 1.34410 D21 -2.90412 -0.00007 -0.00305 -0.00641 -0.00945 -2.91357 D22 -2.90369 0.00008 -0.00199 -0.00071 -0.00270 -2.90639 D23 -0.78197 -0.00004 -0.00632 -0.00305 -0.00938 -0.79135 D24 1.24348 -0.00003 -0.00646 -0.00286 -0.00932 1.23416 D25 1.34426 0.00009 -0.00193 -0.00081 -0.00273 1.34153 D26 -2.81720 -0.00003 -0.00626 -0.00315 -0.00941 -2.82661 D27 -0.79175 -0.00003 -0.00639 -0.00296 -0.00935 -0.80110 D28 0.25948 0.00010 0.00753 0.00732 0.01486 0.27434 D29 -2.89652 0.00011 0.00340 0.00883 0.01224 -2.88427 D30 -1.87258 0.00012 0.01191 0.00858 0.02049 -1.85209 D31 1.25461 0.00014 0.00778 0.01009 0.01787 1.27247 D32 2.39365 0.00011 0.01145 0.00864 0.02010 2.41374 D33 -0.76235 0.00012 0.00732 0.01015 0.01748 -0.74487 D34 0.00193 -0.00024 -0.01287 -0.00941 -0.02226 -0.02033 D35 -3.12424 -0.00025 -0.00846 -0.01103 -0.01948 3.13947 D36 -3.12431 -0.00025 -0.00847 -0.01101 -0.01947 3.13941 D37 0.03270 -0.00027 -0.00406 -0.01263 -0.01668 0.01602 D38 0.25847 0.00010 0.00763 0.00755 0.01519 0.27365 D39 -1.87370 0.00012 0.01202 0.00883 0.02084 -1.85286 D40 2.39261 0.00011 0.01155 0.00886 0.02042 2.41302 D41 -2.89760 0.00011 0.00350 0.00907 0.01258 -2.88502 D42 1.25341 0.00014 0.00788 0.01035 0.01824 1.27165 D43 -0.76346 0.00012 0.00741 0.01039 0.01781 -0.74565 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.039055 0.001800 NO RMS Displacement 0.007356 0.001200 NO Predicted change in Energy=-3.018093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706284 -1.204531 0.298472 2 6 0 0.706309 -1.204433 -0.298667 3 6 0 1.488035 0.042876 0.142635 4 6 0 0.666029 1.295601 0.057999 5 6 0 -0.665923 1.295612 -0.058082 6 6 0 -1.488056 0.042943 -0.142296 7 1 0 -1.248778 -2.118609 -0.001682 8 1 0 1.248790 -2.118633 0.001128 9 1 0 1.838044 -0.082730 1.188838 10 1 0 1.234856 2.222002 0.114833 11 1 0 -1.234690 2.222034 -0.115287 12 1 0 -1.838735 -0.082549 -1.188284 13 1 0 -2.402434 0.147552 0.475138 14 1 0 -0.641746 -1.228860 1.403999 15 1 0 0.641785 -1.228303 -1.404205 16 1 0 2.402803 0.147404 -0.474220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533621 0.000000 3 C 2.528903 1.536758 0.000000 4 C 2.862120 2.525669 1.500726 0.000000 5 C 2.525762 2.862014 2.499834 1.337000 0.000000 6 C 1.536761 2.528959 2.989700 2.499870 1.500725 7 H 1.104505 2.178597 3.490415 3.914956 3.464074 8 H 2.178603 1.104502 2.179308 3.464078 3.914933 9 H 2.919725 2.179842 1.110326 2.133592 3.118410 10 H 3.942446 3.491533 2.193961 1.088583 2.121570 11 H 3.491669 3.942307 3.496926 2.121565 1.088589 12 H 2.179846 2.920152 3.585314 3.118711 2.133582 13 H 2.176295 3.477200 3.906055 3.302648 2.148915 14 H 1.107676 2.171847 2.782862 3.145615 2.917401 15 H 2.171858 1.107677 2.173649 2.916971 3.145202 16 H 3.477241 2.176321 1.108258 2.148953 3.302822 6 7 8 9 10 6 C 0.000000 7 H 2.179296 0.000000 8 H 3.490459 2.497570 0.000000 9 H 3.584780 3.884664 2.429562 0.000000 10 H 3.496951 5.002292 4.342146 2.613257 0.000000 11 H 2.193938 4.342153 5.002261 4.056399 2.480245 12 H 1.110321 2.429324 3.884990 4.378288 4.056603 13 H 1.108267 2.587231 4.323392 4.306280 4.202742 14 H 2.173649 1.770898 2.516718 2.740304 4.134252 15 H 2.782931 2.516733 1.770904 3.076888 3.816257 16 H 3.906388 4.323442 2.587010 1.771348 2.452558 11 12 13 14 15 11 H 0.000000 12 H 2.612909 0.000000 13 H 2.452693 1.771348 0.000000 14 H 3.816868 3.076807 2.420189 0.000000 15 H 4.133678 2.740868 3.833038 3.087631 0.000000 16 H 4.202890 4.307367 4.898120 3.832895 2.420460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700556 -1.193311 0.312012 2 6 0 0.700273 -1.193380 -0.312225 3 6 0 1.490501 0.053838 0.113933 4 6 0 0.667163 1.306660 0.045141 5 6 0 -0.666777 1.306827 -0.045263 6 6 0 -1.490527 0.054253 -0.113621 7 1 0 -1.248838 -2.107326 0.022366 8 1 0 1.248321 -2.107642 -0.022931 9 1 0 1.860580 -0.071807 1.153201 10 1 0 1.237088 2.232994 0.091005 11 1 0 -1.236433 2.233315 -0.091506 12 1 0 -1.861302 -0.071198 -1.152660 13 1 0 -2.392830 0.158971 0.521310 14 1 0 -0.614739 -1.217646 1.416091 15 1 0 0.614465 -1.217244 -1.416315 16 1 0 2.393229 0.158258 -0.520427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7135571 4.5421687 2.5458060 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 146.4548851780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000550 -0.000033 Ang= 0.06 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) = -0.618156781164E-02 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9997 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 -0.000251642 -0.000101641 0.000658352 2 6 0.000251161 -0.000100321 -0.000658354 3 6 0.000267660 0.000095204 -0.000027503 4 6 -0.000051928 0.000110886 0.000141548 5 6 0.000051824 0.000112948 -0.000143691 6 6 -0.000268659 0.000095546 0.000030389 7 1 -0.000100219 -0.000092031 -0.000004710 8 1 0.000100360 -0.000092448 0.000005201 9 1 0.000019209 0.000061076 0.000051411 10 1 -0.000030597 -0.000014894 -0.000162650 11 1 0.000031014 -0.000015534 0.000165228 12 1 -0.000017747 0.000060127 -0.000053188 13 1 0.000077165 0.000009233 -0.000127370 14 1 -0.000068074 -0.000068374 -0.000201775 15 1 0.000068313 -0.000068976 0.000201962 16 1 -0.000077840 0.000009201 0.000125150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658354 RMS 0.000176751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626747 RMS 0.000101121 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.38D-05 DEPred=-3.02D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 3.5482D+00 2.4305D-01 Trust test= 1.12D+00 RLast= 8.10D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00523 0.00746 0.01458 0.01789 Eigenvalues --- 0.02962 0.03034 0.04125 0.04302 0.04811 Eigenvalues --- 0.05231 0.05730 0.05966 0.07475 0.07997 Eigenvalues --- 0.08087 0.09471 0.09529 0.09601 0.11631 Eigenvalues --- 0.12192 0.15998 0.16007 0.18686 0.19027 Eigenvalues --- 0.21977 0.25090 0.26437 0.27097 0.27753 Eigenvalues --- 0.28191 0.28694 0.30156 0.30687 0.30739 Eigenvalues --- 0.30891 0.31879 0.32174 0.34740 0.34797 Eigenvalues --- 0.49286 0.64066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.61199225D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19647 -0.24803 0.05156 Iteration 1 RMS(Cart)= 0.00198101 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89812 0.00063 -0.00017 0.00143 0.00127 2.89939 R2 2.90406 0.00032 -0.00008 0.00048 0.00040 2.90446 R3 2.08721 0.00013 -0.00039 0.00066 0.00027 2.08749 R4 2.09320 -0.00020 0.00030 -0.00102 -0.00072 2.09249 R5 2.90405 0.00032 -0.00008 0.00048 0.00040 2.90445 R6 2.08721 0.00013 -0.00039 0.00066 0.00028 2.08748 R7 2.09321 -0.00020 0.00030 -0.00102 -0.00072 2.09248 R8 2.83596 0.00012 0.00011 -0.00012 -0.00001 2.83595 R9 2.09821 0.00005 0.00040 -0.00006 0.00035 2.09856 R10 2.09430 -0.00013 -0.00030 -0.00037 -0.00067 2.09363 R11 2.52656 -0.00001 0.00027 -0.00059 -0.00032 2.52624 R12 2.05712 -0.00004 0.00006 -0.00020 -0.00014 2.05698 R13 2.83596 0.00012 0.00011 -0.00012 -0.00001 2.83595 R14 2.05714 -0.00004 0.00006 -0.00020 -0.00014 2.05699 R15 2.09820 0.00005 0.00040 -0.00005 0.00035 2.09855 R16 2.09432 -0.00013 -0.00031 -0.00037 -0.00068 2.09364 A1 1.93568 -0.00009 -0.00006 0.00002 -0.00003 1.93565 A2 1.92479 0.00004 -0.00024 0.00026 0.00002 1.92481 A3 1.91234 0.00006 0.00025 0.00008 0.00033 1.91267 A4 1.92196 0.00002 -0.00015 -0.00010 -0.00026 1.92171 A5 1.91105 0.00001 0.00023 0.00003 0.00026 1.91131 A6 1.85633 -0.00005 -0.00002 -0.00030 -0.00033 1.85600 A7 1.93562 -0.00008 -0.00005 0.00004 -0.00001 1.93560 A8 1.92480 0.00004 -0.00024 0.00026 0.00002 1.92482 A9 1.91236 0.00006 0.00025 0.00008 0.00033 1.91268 A10 1.92199 0.00002 -0.00016 -0.00011 -0.00026 1.92172 A11 1.91106 0.00001 0.00023 0.00002 0.00026 1.91131 A12 1.85634 -0.00005 -0.00003 -0.00030 -0.00033 1.85601 A13 1.96351 -0.00001 -0.00009 0.00037 0.00027 1.96379 A14 1.91677 0.00008 -0.00013 0.00008 -0.00005 1.91672 A15 1.91409 0.00000 0.00017 0.00028 0.00046 1.91455 A16 1.89677 -0.00005 -0.00049 -0.00068 -0.00117 1.89560 A17 1.91983 0.00000 0.00054 0.00011 0.00065 1.92048 A18 1.84931 -0.00003 0.00000 -0.00021 -0.00020 1.84911 A19 2.15385 0.00008 -0.00013 0.00016 0.00003 2.15388 A20 2.00559 -0.00001 0.00003 0.00015 0.00019 2.00578 A21 2.12362 -0.00007 0.00009 -0.00031 -0.00021 2.12341 A22 2.15390 0.00008 -0.00013 0.00015 0.00002 2.15392 A23 2.12360 -0.00007 0.00009 -0.00030 -0.00021 2.12340 A24 2.00555 -0.00001 0.00004 0.00016 0.00020 2.00575 A25 1.96362 -0.00001 -0.00010 0.00034 0.00024 1.96386 A26 1.91678 0.00008 -0.00013 0.00008 -0.00005 1.91673 A27 1.91404 0.00000 0.00017 0.00030 0.00047 1.91452 A28 1.89677 -0.00005 -0.00049 -0.00068 -0.00117 1.89560 A29 1.91977 0.00000 0.00054 0.00012 0.00066 1.92043 A30 1.84931 -0.00003 0.00001 -0.00021 -0.00020 1.84911 D1 1.03566 -0.00003 0.00026 -0.00164 -0.00138 1.03428 D2 -3.11371 -0.00003 -0.00013 -0.00158 -0.00171 -3.11542 D3 -1.07605 -0.00003 -0.00016 -0.00175 -0.00190 -1.07795 D4 -3.11371 -0.00003 -0.00013 -0.00158 -0.00171 -3.11542 D5 -0.97989 -0.00003 -0.00053 -0.00151 -0.00204 -0.98193 D6 1.05777 -0.00002 -0.00055 -0.00168 -0.00224 1.05554 D7 -1.07607 -0.00003 -0.00016 -0.00174 -0.00190 -1.07797 D8 1.05774 -0.00002 -0.00055 -0.00168 -0.00223 1.05551 D9 3.09541 -0.00002 -0.00058 -0.00185 -0.00242 3.09298 D10 -0.77029 0.00000 -0.00078 0.00055 -0.00023 -0.77051 D11 1.34483 -0.00002 -0.00157 -0.00002 -0.00159 1.34324 D12 -2.91288 0.00000 -0.00153 -0.00005 -0.00159 -2.91446 D13 -2.90575 -0.00002 -0.00033 0.00028 -0.00006 -2.90581 D14 -0.79064 -0.00003 -0.00112 -0.00029 -0.00142 -0.79205 D15 1.23484 -0.00001 -0.00109 -0.00032 -0.00142 1.23343 D16 1.34221 0.00002 -0.00035 0.00069 0.00034 1.34254 D17 -2.82587 0.00001 -0.00114 0.00011 -0.00103 -2.82689 D18 -0.80039 0.00002 -0.00111 0.00008 -0.00102 -0.80141 D19 -0.77094 0.00000 -0.00073 0.00068 -0.00005 -0.77099 D20 1.34410 -0.00002 -0.00151 0.00013 -0.00139 1.34272 D21 -2.91357 0.00000 -0.00148 0.00009 -0.00140 -2.91497 D22 -2.90639 -0.00002 -0.00029 0.00041 0.00012 -2.90627 D23 -0.79135 -0.00003 -0.00107 -0.00015 -0.00122 -0.79257 D24 1.23416 -0.00001 -0.00104 -0.00019 -0.00123 1.23293 D25 1.34153 0.00002 -0.00030 0.00082 0.00052 1.34205 D26 -2.82661 0.00001 -0.00108 0.00027 -0.00082 -2.82743 D27 -0.80110 0.00002 -0.00106 0.00023 -0.00083 -0.80193 D28 0.27434 0.00004 0.00200 0.00103 0.00303 0.27737 D29 -2.88427 0.00007 0.00199 0.00180 0.00379 -2.88049 D30 -1.85209 -0.00002 0.00257 0.00115 0.00372 -1.84837 D31 1.27247 0.00001 0.00256 0.00192 0.00448 1.27696 D32 2.41374 0.00004 0.00255 0.00172 0.00427 2.41802 D33 -0.74487 0.00007 0.00254 0.00249 0.00503 -0.73984 D34 -0.02033 -0.00001 -0.00280 -0.00186 -0.00466 -0.02499 D35 3.13947 -0.00005 -0.00279 -0.00270 -0.00550 3.13397 D36 3.13941 -0.00005 -0.00279 -0.00269 -0.00548 3.13393 D37 0.01602 -0.00008 -0.00278 -0.00353 -0.00631 0.00971 D38 0.27365 0.00004 0.00205 0.00116 0.00322 0.27687 D39 -1.85286 -0.00002 0.00263 0.00131 0.00393 -1.84893 D40 2.41302 0.00004 0.00260 0.00187 0.00447 2.41750 D41 -2.88502 0.00008 0.00204 0.00195 0.00399 -2.88103 D42 1.27165 0.00001 0.00262 0.00209 0.00471 1.27636 D43 -0.74565 0.00007 0.00259 0.00266 0.00525 -0.74040 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.011050 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-2.524662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706673 -1.204917 0.298449 2 6 0 0.706682 -1.204844 -0.298607 3 6 0 1.488059 0.043151 0.142115 4 6 0 0.666065 1.295813 0.056511 5 6 0 -0.665976 1.295829 -0.056525 6 6 0 -1.488073 0.043216 -0.141854 7 1 0 -1.249547 -2.118622 -0.002687 8 1 0 1.249541 -2.118649 0.002245 9 1 0 1.836647 -0.081125 1.189145 10 1 0 1.235030 2.222289 0.109182 11 1 0 -1.234891 2.222326 -0.109440 12 1 0 -1.837147 -0.080947 -1.188734 13 1 0 -2.403253 0.147221 0.473848 14 1 0 -0.642803 -1.230450 1.403607 15 1 0 0.642823 -1.230016 -1.403772 16 1 0 2.403522 0.147103 -0.473163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534291 0.000000 3 C 2.529617 1.536970 0.000000 4 C 2.862970 2.526074 1.500721 0.000000 5 C 2.526142 2.862894 2.499705 1.336829 0.000000 6 C 1.536974 2.529659 2.989648 2.499731 1.500721 7 H 1.104650 2.179310 3.491234 3.915539 3.464380 8 H 2.179316 1.104648 2.179412 3.464382 3.915523 9 H 2.919714 2.180131 1.110509 2.132858 3.116219 10 H 3.943573 3.491516 2.194026 1.088509 2.121228 11 H 3.491616 3.943474 3.496647 2.121225 1.088513 12 H 2.180136 2.920024 3.583790 3.116436 2.132850 13 H 2.176563 3.477998 3.906813 3.303657 2.149122 14 H 1.107296 2.172394 2.784599 3.147985 2.917980 15 H 2.172402 1.107295 2.173740 2.917667 3.147686 16 H 3.478025 2.176579 1.107901 2.149150 3.303782 6 7 8 9 10 6 C 0.000000 7 H 2.179405 0.000000 8 H 3.491268 2.499092 0.000000 9 H 3.583404 3.885415 2.430006 0.000000 10 H 3.496664 5.002913 4.342279 2.614188 0.000000 11 H 2.194008 4.342285 5.002893 4.052969 2.479577 12 H 1.110507 2.429836 3.885654 4.376194 4.053116 13 H 1.107909 2.586923 4.324290 4.305874 4.204282 14 H 2.173742 1.770494 2.516679 2.741280 4.138018 15 H 2.784650 2.516690 1.770497 3.077074 3.815514 16 H 3.907053 4.324323 2.586758 1.771074 2.451713 11 12 13 14 15 11 H 0.000000 12 H 2.613934 0.000000 13 H 2.451806 1.771077 0.000000 14 H 3.815959 3.077019 2.421077 0.000000 15 H 4.137605 2.741689 3.834165 3.087752 0.000000 16 H 4.204389 4.306660 4.899175 3.834059 2.421270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701080 -1.193744 0.311581 2 6 0 0.700893 -1.193783 -0.311735 3 6 0 1.490445 0.054161 0.114316 4 6 0 0.667089 1.306882 0.044040 5 6 0 -0.666829 1.306994 -0.044129 6 6 0 -1.490465 0.054440 -0.114090 7 1 0 -1.249543 -2.107414 0.020637 8 1 0 1.249202 -2.107624 -0.021047 9 1 0 1.858494 -0.070126 1.154664 10 1 0 1.237005 2.233317 0.086076 11 1 0 -1.236564 2.233532 -0.086437 12 1 0 -1.859016 -0.069712 -1.154274 13 1 0 -2.393994 0.158521 0.518574 14 1 0 -0.616608 -1.219267 1.415355 15 1 0 0.616428 -1.218966 -1.415516 16 1 0 2.394280 0.158037 -0.517932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119970 4.5419140 2.5449732 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 146.4471429915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000193 -0.000022 Ang= 0.02 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) = -0.618474603374E-02 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 0.9997 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 -0.000049936 -0.000036173 0.000305815 2 6 0.000049268 -0.000035851 -0.000305664 3 6 0.000100389 0.000000293 0.000088640 4 6 0.000138915 0.000071371 0.000034610 5 6 -0.000138826 0.000073075 -0.000035945 6 6 -0.000101224 -0.000000282 -0.000086620 7 1 -0.000026458 -0.000030456 -0.000015363 8 1 0.000026405 -0.000030828 0.000015781 9 1 0.000013619 0.000013360 -0.000001864 10 1 0.000008210 0.000012349 -0.000025753 11 1 -0.000007819 0.000011975 0.000027526 12 1 -0.000012528 0.000012547 0.000001165 13 1 -0.000007041 0.000002789 -0.000014038 14 1 -0.000016168 -0.000033372 -0.000069891 15 1 0.000016189 -0.000033835 0.000069522 16 1 0.000007003 0.000003039 0.000012078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305815 RMS 0.000079175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206536 RMS 0.000042752 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.18D-06 DEPred=-2.52D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 3.5482D+00 5.9897D-02 Trust test= 1.26D+00 RLast= 2.00D-02 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00523 0.00722 0.01457 0.01760 Eigenvalues --- 0.02972 0.03034 0.04122 0.04329 0.04810 Eigenvalues --- 0.05224 0.05730 0.05921 0.07440 0.07997 Eigenvalues --- 0.08108 0.09473 0.09531 0.09585 0.11646 Eigenvalues --- 0.12193 0.15998 0.16012 0.18682 0.19018 Eigenvalues --- 0.21977 0.24480 0.26501 0.27098 0.27752 Eigenvalues --- 0.27820 0.28191 0.30349 0.30712 0.30739 Eigenvalues --- 0.30891 0.32035 0.32175 0.34740 0.34848 Eigenvalues --- 0.45352 0.62191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.69748193D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21630 -0.16816 -0.10711 0.05897 Iteration 1 RMS(Cart)= 0.00047107 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89939 0.00021 0.00056 0.00000 0.00056 2.89995 R2 2.90446 0.00014 0.00029 0.00009 0.00037 2.90483 R3 2.08749 0.00004 -0.00004 0.00019 0.00014 2.08763 R4 2.09249 -0.00007 -0.00024 -0.00020 -0.00044 2.09205 R5 2.90445 0.00014 0.00029 0.00009 0.00038 2.90483 R6 2.08748 0.00004 -0.00004 0.00019 0.00015 2.08763 R7 2.09248 -0.00007 -0.00024 -0.00020 -0.00044 2.09205 R8 2.83595 0.00010 0.00014 0.00012 0.00026 2.83621 R9 2.09856 0.00000 0.00007 -0.00009 -0.00002 2.09854 R10 2.09363 0.00000 -0.00020 0.00011 -0.00008 2.09355 R11 2.52624 0.00019 0.00011 0.00017 0.00028 2.52652 R12 2.05698 0.00001 0.00000 0.00001 0.00001 2.05700 R13 2.83595 0.00010 0.00014 0.00012 0.00026 2.83621 R14 2.05699 0.00001 0.00000 0.00001 0.00001 2.05700 R15 2.09855 0.00000 0.00007 -0.00009 -0.00002 2.09854 R16 2.09364 0.00000 -0.00020 0.00011 -0.00009 2.09356 A1 1.93565 -0.00002 -0.00020 -0.00023 -0.00043 1.93521 A2 1.92481 0.00000 -0.00016 0.00004 -0.00012 1.92468 A3 1.91267 0.00001 0.00038 -0.00007 0.00031 1.91298 A4 1.92171 -0.00001 -0.00027 0.00009 -0.00018 1.92153 A5 1.91131 0.00002 0.00039 0.00010 0.00049 1.91180 A6 1.85600 -0.00001 -0.00012 0.00008 -0.00004 1.85596 A7 1.93560 -0.00001 -0.00020 -0.00022 -0.00042 1.93518 A8 1.92482 0.00000 -0.00016 0.00003 -0.00013 1.92469 A9 1.91268 0.00001 0.00037 -0.00007 0.00030 1.91299 A10 1.92172 -0.00001 -0.00027 0.00009 -0.00018 1.92154 A11 1.91131 0.00002 0.00039 0.00010 0.00049 1.91181 A12 1.85601 -0.00001 -0.00012 0.00008 -0.00004 1.85597 A13 1.96379 0.00000 -0.00005 -0.00006 -0.00011 1.96368 A14 1.91672 0.00002 0.00024 -0.00012 0.00012 1.91684 A15 1.91455 0.00000 -0.00001 0.00009 0.00008 1.91463 A16 1.89560 0.00000 -0.00011 0.00000 -0.00010 1.89550 A17 1.92048 0.00000 0.00002 0.00010 0.00012 1.92059 A18 1.84911 -0.00001 -0.00009 -0.00001 -0.00011 1.84900 A19 2.15388 0.00000 0.00001 -0.00008 -0.00006 2.15382 A20 2.00578 0.00000 0.00003 0.00003 0.00006 2.00584 A21 2.12341 0.00000 -0.00004 0.00005 0.00000 2.12341 A22 2.15392 0.00000 0.00001 -0.00009 -0.00007 2.15385 A23 2.12340 0.00000 -0.00004 0.00005 0.00001 2.12340 A24 2.00575 0.00000 0.00004 0.00004 0.00007 2.00582 A25 1.96386 0.00000 -0.00006 -0.00008 -0.00013 1.96374 A26 1.91673 0.00002 0.00023 -0.00012 0.00011 1.91684 A27 1.91452 0.00000 0.00000 0.00009 0.00009 1.91461 A28 1.89560 0.00000 -0.00011 0.00001 -0.00010 1.89549 A29 1.92043 0.00000 0.00002 0.00011 0.00013 1.92056 A30 1.84911 -0.00001 -0.00009 -0.00001 -0.00011 1.84900 D1 1.03428 0.00003 0.00038 0.00071 0.00109 1.03537 D2 -3.11542 0.00001 -0.00020 0.00069 0.00049 -3.11493 D3 -1.07795 0.00000 -0.00022 0.00077 0.00055 -1.07741 D4 -3.11542 0.00001 -0.00020 0.00069 0.00049 -3.11493 D5 -0.98193 -0.00001 -0.00079 0.00068 -0.00011 -0.98204 D6 1.05554 -0.00002 -0.00081 0.00075 -0.00006 1.05548 D7 -1.07797 0.00000 -0.00022 0.00077 0.00055 -1.07742 D8 1.05551 -0.00002 -0.00081 0.00076 -0.00005 1.05547 D9 3.09298 -0.00002 -0.00083 0.00083 0.00001 3.09299 D10 -0.77051 -0.00002 -0.00038 -0.00069 -0.00107 -0.77158 D11 1.34324 -0.00001 -0.00039 -0.00081 -0.00121 1.34203 D12 -2.91446 -0.00001 -0.00037 -0.00084 -0.00122 -2.91568 D13 -2.90581 0.00000 0.00014 -0.00064 -0.00050 -2.90631 D14 -0.79205 0.00000 0.00012 -0.00076 -0.00064 -0.79269 D15 1.23343 0.00000 0.00015 -0.00079 -0.00065 1.23278 D16 1.34254 0.00000 0.00021 -0.00085 -0.00064 1.34190 D17 -2.82689 0.00001 0.00020 -0.00098 -0.00078 -2.82767 D18 -0.80141 0.00001 0.00022 -0.00101 -0.00079 -0.80220 D19 -0.77099 -0.00002 -0.00034 -0.00059 -0.00094 -0.77193 D20 1.34272 -0.00001 -0.00035 -0.00071 -0.00106 1.34166 D21 -2.91497 -0.00001 -0.00033 -0.00074 -0.00108 -2.91604 D22 -2.90627 0.00000 0.00017 -0.00054 -0.00037 -2.90664 D23 -0.79257 0.00000 0.00017 -0.00066 -0.00049 -0.79306 D24 1.23293 0.00000 0.00019 -0.00069 -0.00051 1.23242 D25 1.34205 0.00000 0.00025 -0.00075 -0.00050 1.34155 D26 -2.82743 0.00001 0.00024 -0.00087 -0.00063 -2.82805 D27 -0.80193 0.00001 0.00026 -0.00090 -0.00064 -0.80257 D28 0.27737 0.00001 0.00032 0.00046 0.00077 0.27814 D29 -2.88049 0.00002 0.00093 0.00012 0.00105 -2.87944 D30 -1.84837 -0.00001 0.00013 0.00064 0.00077 -1.84760 D31 1.27696 0.00000 0.00074 0.00030 0.00104 1.27800 D32 2.41802 0.00000 0.00029 0.00060 0.00089 2.41891 D33 -0.73984 0.00001 0.00091 0.00026 0.00117 -0.73867 D34 -0.02499 0.00000 -0.00028 -0.00045 -0.00074 -0.02573 D35 3.13397 -0.00001 -0.00094 -0.00010 -0.00104 3.13293 D36 3.13393 -0.00001 -0.00094 -0.00009 -0.00103 3.13290 D37 0.00971 -0.00001 -0.00160 0.00026 -0.00134 0.00837 D38 0.27687 0.00001 0.00036 0.00056 0.00092 0.27778 D39 -1.84893 -0.00001 0.00018 0.00075 0.00093 -1.84800 D40 2.41750 0.00001 0.00034 0.00070 0.00104 2.41853 D41 -2.88103 0.00002 0.00098 0.00022 0.00120 -2.87983 D42 1.27636 0.00000 0.00080 0.00042 0.00121 1.27757 D43 -0.74040 0.00001 0.00096 0.00037 0.00132 -0.73908 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001873 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-3.221260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706639 -1.204914 0.298935 2 6 0 0.706636 -1.204861 -0.299066 3 6 0 1.488127 0.043122 0.142184 4 6 0 0.666147 1.295945 0.056377 5 6 0 -0.666070 1.295963 -0.056339 6 6 0 -1.488134 0.043185 -0.141982 7 1 0 -1.249638 -2.118705 -0.001993 8 1 0 1.249614 -2.118737 0.001634 9 1 0 1.836241 -0.081177 1.189359 10 1 0 1.235181 2.222425 0.108336 11 1 0 -1.235061 2.222464 -0.108449 12 1 0 -1.836598 -0.081005 -1.189052 13 1 0 -2.403702 0.147110 0.473073 14 1 0 -0.642474 -1.230400 1.403845 15 1 0 0.642477 -1.230058 -1.403982 16 1 0 2.403898 0.147018 -0.472563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534585 0.000000 3 C 2.529657 1.537170 0.000000 4 C 2.863158 2.526264 1.500859 0.000000 5 C 2.526311 2.863102 2.499917 1.336977 0.000000 6 C 1.537170 2.529685 2.989796 2.499936 1.500858 7 H 1.104726 2.179535 3.491367 3.915798 3.464601 8 H 2.179539 1.104725 2.179513 3.464604 3.915786 9 H 2.919226 2.180385 1.110499 2.132893 3.116061 10 H 3.943812 3.491650 2.194194 1.088515 2.121369 11 H 3.491721 3.943739 3.496870 2.121367 1.088518 12 H 2.180386 2.919446 3.583488 3.116218 2.132888 13 H 2.176767 3.478250 3.907253 3.304153 2.149303 14 H 1.107065 2.172706 2.784440 3.148107 2.918081 15 H 2.172711 1.107064 2.174107 2.917859 3.147891 16 H 3.478272 2.176781 1.107856 2.149323 3.304243 6 7 8 9 10 6 C 0.000000 7 H 2.179505 0.000000 8 H 3.491389 2.499255 0.000000 9 H 3.583211 3.885034 2.430323 0.000000 10 H 3.496883 5.003190 4.342497 2.614664 0.000000 11 H 2.194181 4.342499 5.003175 4.052649 2.479737 12 H 1.110498 2.430196 3.885201 4.375680 4.052755 13 H 1.107862 2.586787 4.324701 4.306076 4.204930 14 H 2.174106 1.770343 2.517009 2.740574 4.138349 15 H 2.784474 2.517015 1.770346 3.077404 3.815500 16 H 3.907426 4.324727 2.586674 1.770958 2.451664 11 12 13 14 15 11 H 0.000000 12 H 2.614482 0.000000 13 H 2.451730 1.770961 0.000000 14 H 3.815817 3.077361 2.421939 0.000000 15 H 4.138051 2.740863 3.833945 3.087878 0.000000 16 H 4.205007 4.306641 4.899719 3.833871 2.422083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701039 -1.193770 0.312027 2 6 0 0.700878 -1.193813 -0.312138 3 6 0 1.490508 0.054134 0.114481 4 6 0 0.667148 1.307003 0.043936 5 6 0 -0.666934 1.307097 -0.044000 6 6 0 -1.490520 0.054365 -0.114318 7 1 0 -1.249590 -2.107536 0.021265 8 1 0 1.249298 -2.107714 -0.021559 9 1 0 1.858017 -0.070161 1.155008 10 1 0 1.237104 2.233451 0.085287 11 1 0 -1.236741 2.233630 -0.085548 12 1 0 -1.858392 -0.069828 -1.154728 13 1 0 -2.394492 0.158358 0.517645 14 1 0 -0.616350 -1.219233 1.415554 15 1 0 0.616193 -1.219032 -1.415670 16 1 0 2.394701 0.157963 -0.517183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111860 4.5413138 2.5447546 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 146.4414584677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000011 -0.000007 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) = -0.618508033006E-02 A.U. after 8 cycles NFock= 7 Conv=0.35D-08 -V/T= 0.9997 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 -0.000011459 0.000009629 0.000020684 2 6 0.000011789 0.000010453 -0.000020175 3 6 -0.000014435 0.000000999 0.000011449 4 6 -0.000011131 -0.000006937 -0.000006654 5 6 0.000011241 -0.000005449 0.000005618 6 6 0.000013011 0.000001363 -0.000010689 7 1 -0.000004012 -0.000000034 -0.000005050 8 1 0.000004020 0.000000019 0.000005351 9 1 -0.000001292 -0.000000692 -0.000006503 10 1 -0.000003896 -0.000005511 0.000002126 11 1 0.000004166 -0.000005717 -0.000000824 12 1 0.000002017 -0.000000999 0.000006090 13 1 -0.000002525 0.000002126 0.000003931 14 1 -0.000003182 -0.000000634 -0.000003483 15 1 0.000003403 -0.000000759 0.000003479 16 1 0.000002286 0.000002146 -0.000005351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020684 RMS 0.000007531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021573 RMS 0.000004514 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.34D-07 DEPred=-3.22D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.83D-03 DXMaxT set to 2.11D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00253 0.00522 0.00690 0.01457 0.01772 Eigenvalues --- 0.02966 0.03036 0.04102 0.04123 0.04810 Eigenvalues --- 0.05221 0.05730 0.05858 0.07430 0.07994 Eigenvalues --- 0.08135 0.09473 0.09529 0.09589 0.11653 Eigenvalues --- 0.12190 0.15998 0.16014 0.18676 0.19003 Eigenvalues --- 0.21977 0.23871 0.26451 0.27097 0.27331 Eigenvalues --- 0.27753 0.28191 0.30265 0.30738 0.30745 Eigenvalues --- 0.30891 0.32171 0.32195 0.34740 0.34882 Eigenvalues --- 0.44263 0.63539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.88910 0.14951 -0.04086 -0.00373 0.00598 Iteration 1 RMS(Cart)= 0.00009108 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89995 0.00002 0.00004 0.00003 0.00007 2.90001 R2 2.90483 -0.00001 0.00001 -0.00003 -0.00003 2.90480 R3 2.08763 0.00000 0.00000 0.00002 0.00002 2.08764 R4 2.09205 0.00000 0.00000 -0.00001 -0.00002 2.09203 R5 2.90483 -0.00001 0.00001 -0.00003 -0.00003 2.90480 R6 2.08763 0.00000 0.00000 0.00002 0.00002 2.08764 R7 2.09205 0.00000 -0.00001 -0.00001 -0.00002 2.09203 R8 2.83621 -0.00001 -0.00001 -0.00002 -0.00004 2.83618 R9 2.09854 -0.00001 0.00000 -0.00002 -0.00002 2.09852 R10 2.09355 0.00001 -0.00001 0.00003 0.00002 2.09357 R11 2.52652 -0.00002 -0.00003 0.00000 -0.00003 2.52649 R12 2.05700 -0.00001 -0.00001 -0.00001 -0.00001 2.05698 R13 2.83621 -0.00001 -0.00001 -0.00002 -0.00004 2.83618 R14 2.05700 -0.00001 0.00000 -0.00001 -0.00002 2.05699 R15 2.09854 -0.00001 0.00000 -0.00002 -0.00002 2.09851 R16 2.09356 0.00000 -0.00001 0.00003 0.00002 2.09357 A1 1.93521 -0.00001 0.00002 -0.00001 0.00001 1.93523 A2 1.92468 0.00000 0.00000 -0.00003 -0.00003 1.92466 A3 1.91298 0.00000 0.00001 0.00004 0.00005 1.91303 A4 1.92153 0.00000 -0.00001 -0.00005 -0.00006 1.92147 A5 1.91180 0.00000 -0.00001 0.00003 0.00002 1.91182 A6 1.85596 0.00000 -0.00001 0.00002 0.00001 1.85597 A7 1.93518 -0.00001 0.00002 0.00000 0.00002 1.93520 A8 1.92469 0.00000 0.00000 -0.00003 -0.00003 1.92466 A9 1.91299 0.00000 0.00001 0.00003 0.00004 1.91303 A10 1.92154 0.00000 -0.00001 -0.00005 -0.00006 1.92148 A11 1.91181 0.00000 -0.00001 0.00003 0.00002 1.91182 A12 1.85597 0.00000 -0.00001 0.00002 0.00001 1.85598 A13 1.96368 0.00000 0.00001 0.00001 0.00002 1.96370 A14 1.91684 0.00000 0.00003 -0.00002 0.00000 1.91685 A15 1.91463 0.00000 -0.00001 -0.00001 -0.00002 1.91461 A16 1.89550 0.00000 0.00001 0.00002 0.00003 1.89553 A17 1.92059 0.00000 -0.00003 -0.00001 -0.00004 1.92055 A18 1.84900 0.00000 0.00000 0.00001 0.00001 1.84901 A19 2.15382 0.00000 0.00001 0.00000 0.00002 2.15384 A20 2.00584 0.00000 0.00000 0.00000 -0.00001 2.00583 A21 2.12341 0.00000 -0.00001 0.00000 -0.00001 2.12340 A22 2.15385 0.00000 0.00002 -0.00001 0.00001 2.15386 A23 2.12340 0.00000 -0.00001 0.00001 -0.00001 2.12340 A24 2.00582 0.00000 0.00000 0.00000 0.00000 2.00581 A25 1.96374 0.00000 0.00001 0.00000 0.00001 1.96375 A26 1.91684 0.00000 0.00003 -0.00002 0.00000 1.91685 A27 1.91461 0.00000 -0.00001 0.00000 -0.00001 1.91459 A28 1.89549 0.00000 0.00001 0.00002 0.00003 1.89552 A29 1.92056 0.00000 -0.00003 -0.00001 -0.00004 1.92052 A30 1.84900 0.00000 0.00000 0.00001 0.00001 1.84901 D1 1.03537 0.00000 -0.00009 -0.00001 -0.00010 1.03527 D2 -3.11493 0.00000 -0.00009 -0.00010 -0.00019 -3.11512 D3 -1.07741 0.00000 -0.00010 -0.00007 -0.00017 -1.07757 D4 -3.11493 0.00000 -0.00009 -0.00010 -0.00019 -3.11512 D5 -0.98204 -0.00001 -0.00009 -0.00018 -0.00028 -0.98232 D6 1.05548 0.00000 -0.00010 -0.00015 -0.00025 1.05523 D7 -1.07742 0.00000 -0.00010 -0.00006 -0.00017 -1.07758 D8 1.05547 0.00000 -0.00010 -0.00015 -0.00025 1.05521 D9 3.09299 0.00000 -0.00011 -0.00012 -0.00023 3.09276 D10 -0.77158 0.00000 0.00010 -0.00005 0.00005 -0.77153 D11 1.34203 0.00000 0.00014 -0.00004 0.00010 1.34213 D12 -2.91568 0.00000 0.00014 -0.00004 0.00010 -2.91558 D13 -2.90631 0.00000 0.00009 0.00002 0.00011 -2.90619 D14 -0.79269 0.00000 0.00013 0.00003 0.00016 -0.79253 D15 1.23278 0.00000 0.00013 0.00003 0.00016 1.23294 D16 1.34190 0.00000 0.00012 0.00001 0.00013 1.34203 D17 -2.82767 0.00000 0.00016 0.00002 0.00017 -2.82749 D18 -0.80220 0.00000 0.00016 0.00001 0.00018 -0.80202 D19 -0.77193 0.00000 0.00009 0.00002 0.00011 -0.77181 D20 1.34166 0.00000 0.00013 0.00004 0.00016 1.34182 D21 -2.91604 0.00000 0.00013 0.00003 0.00016 -2.91588 D22 -2.90664 0.00000 0.00008 0.00009 0.00017 -2.90647 D23 -0.79306 0.00000 0.00012 0.00011 0.00023 -0.79283 D24 1.23242 0.00000 0.00012 0.00010 0.00023 1.23265 D25 1.34155 0.00000 0.00011 0.00008 0.00019 1.34174 D26 -2.82805 0.00000 0.00015 0.00010 0.00024 -2.82781 D27 -0.80257 0.00000 0.00015 0.00009 0.00024 -0.80233 D28 0.27814 0.00000 -0.00011 0.00004 -0.00007 0.27807 D29 -2.87944 0.00000 -0.00005 -0.00005 -0.00010 -2.87954 D30 -1.84760 0.00000 -0.00016 0.00004 -0.00011 -1.84772 D31 1.27800 0.00000 -0.00009 -0.00005 -0.00014 1.27786 D32 2.41891 0.00000 -0.00014 0.00003 -0.00011 2.41880 D33 -0.73867 0.00000 -0.00008 -0.00006 -0.00014 -0.73881 D34 -0.02573 0.00000 0.00013 -0.00010 0.00003 -0.02570 D35 3.13293 0.00000 0.00007 -0.00001 0.00006 3.13299 D36 3.13290 0.00000 0.00007 0.00000 0.00006 3.13296 D37 0.00837 0.00000 0.00000 0.00009 0.00009 0.00846 D38 0.27778 0.00000 -0.00012 0.00011 -0.00001 0.27777 D39 -1.84800 0.00000 -0.00017 0.00013 -0.00004 -1.84804 D40 2.41853 0.00000 -0.00015 0.00011 -0.00004 2.41849 D41 -2.87983 0.00000 -0.00006 0.00003 -0.00003 -2.87986 D42 1.27757 0.00000 -0.00011 0.00004 -0.00006 1.27751 D43 -0.73908 0.00000 -0.00009 0.00002 -0.00007 -0.73914 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-5.125444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1047 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1047 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5009 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1079 -DE/DX = 0.0 ! ! R11 R(4,5) 1.337 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5009 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1105 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8796 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.2763 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6058 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0957 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5383 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.3388 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8778 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.2767 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.6062 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.0964 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.5384 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.3392 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5105 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.827 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.7003 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.6041 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.0419 -DE/DX = 0.0 ! ! A18 A(9,3,16) 105.9399 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.405 -DE/DX = 0.0 ! ! A20 A(3,4,10) 114.926 -DE/DX = 0.0 ! ! A21 A(5,4,10) 121.6625 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.4067 -DE/DX = 0.0 ! ! A23 A(4,5,11) 121.662 -DE/DX = 0.0 ! ! A24 A(6,5,11) 114.9247 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5138 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.8271 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.6989 -DE/DX = 0.0 ! ! A28 A(5,6,12) 108.6038 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.0401 -DE/DX = 0.0 ! ! A30 A(12,6,13) 105.9399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.3223 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.4723 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -61.7308 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.4722 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -56.2669 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 60.4746 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7316 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 60.4737 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) 177.2152 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -44.2085 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 76.8927 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) -167.0562 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -166.5191 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -45.4179 -DE/DX = 0.0 ! ! D15 D(7,1,6,13) 70.6332 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 76.8852 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -162.0135 -DE/DX = 0.0 ! ! D18 D(14,1,6,13) -45.9625 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -44.2281 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 76.8712 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -167.0769 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -166.5384 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) -45.4391 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 70.6127 -DE/DX = 0.0 ! ! D25 D(15,2,3,4) 76.8651 -DE/DX = 0.0 ! ! D26 D(15,2,3,9) -162.0356 -DE/DX = 0.0 ! ! D27 D(15,2,3,16) -45.9838 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 15.9364 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -164.9797 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -105.8599 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 73.224 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 138.5933 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) -42.3227 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -1.4742 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 179.5036 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 179.5018 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.4796 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.9157 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -105.8827 -DE/DX = 0.0 ! ! D40 D(4,5,6,13) 138.5718 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -165.002 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) 73.1996 -DE/DX = 0.0 ! ! D43 D(11,5,6,13) -42.3459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706639 -1.204914 0.298935 2 6 0 0.706636 -1.204861 -0.299066 3 6 0 1.488127 0.043122 0.142184 4 6 0 0.666147 1.295945 0.056377 5 6 0 -0.666070 1.295963 -0.056339 6 6 0 -1.488134 0.043185 -0.141982 7 1 0 -1.249638 -2.118705 -0.001993 8 1 0 1.249614 -2.118737 0.001634 9 1 0 1.836241 -0.081177 1.189359 10 1 0 1.235181 2.222425 0.108336 11 1 0 -1.235061 2.222464 -0.108449 12 1 0 -1.836598 -0.081005 -1.189052 13 1 0 -2.403702 0.147110 0.473073 14 1 0 -0.642474 -1.230400 1.403845 15 1 0 0.642477 -1.230058 -1.403982 16 1 0 2.403898 0.147018 -0.472563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534585 0.000000 3 C 2.529657 1.537170 0.000000 4 C 2.863158 2.526264 1.500859 0.000000 5 C 2.526311 2.863102 2.499917 1.336977 0.000000 6 C 1.537170 2.529685 2.989796 2.499936 1.500858 7 H 1.104726 2.179535 3.491367 3.915798 3.464601 8 H 2.179539 1.104725 2.179513 3.464604 3.915786 9 H 2.919226 2.180385 1.110499 2.132893 3.116061 10 H 3.943812 3.491650 2.194194 1.088515 2.121369 11 H 3.491721 3.943739 3.496870 2.121367 1.088518 12 H 2.180386 2.919446 3.583488 3.116218 2.132888 13 H 2.176767 3.478250 3.907253 3.304153 2.149303 14 H 1.107065 2.172706 2.784440 3.148107 2.918081 15 H 2.172711 1.107064 2.174107 2.917859 3.147891 16 H 3.478272 2.176781 1.107856 2.149323 3.304243 6 7 8 9 10 6 C 0.000000 7 H 2.179505 0.000000 8 H 3.491389 2.499255 0.000000 9 H 3.583211 3.885034 2.430323 0.000000 10 H 3.496883 5.003190 4.342497 2.614664 0.000000 11 H 2.194181 4.342499 5.003175 4.052649 2.479737 12 H 1.110498 2.430196 3.885201 4.375680 4.052755 13 H 1.107862 2.586787 4.324701 4.306076 4.204930 14 H 2.174106 1.770343 2.517009 2.740574 4.138349 15 H 2.784474 2.517015 1.770346 3.077404 3.815500 16 H 3.907426 4.324727 2.586674 1.770958 2.451664 11 12 13 14 15 11 H 0.000000 12 H 2.614482 0.000000 13 H 2.451730 1.770961 0.000000 14 H 3.815817 3.077361 2.421939 0.000000 15 H 4.138051 2.740863 3.833945 3.087878 0.000000 16 H 4.205007 4.306641 4.899719 3.833871 2.422083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701039 -1.193770 0.312027 2 6 0 0.700878 -1.193813 -0.312138 3 6 0 1.490508 0.054134 0.114481 4 6 0 0.667148 1.307003 0.043936 5 6 0 -0.666934 1.307097 -0.044000 6 6 0 -1.490520 0.054365 -0.114318 7 1 0 -1.249590 -2.107536 0.021265 8 1 0 1.249298 -2.107714 -0.021559 9 1 0 1.858017 -0.070161 1.155008 10 1 0 1.237104 2.233451 0.085287 11 1 0 -1.236741 2.233630 -0.085548 12 1 0 -1.858392 -0.069828 -1.154728 13 1 0 -2.394492 0.158358 0.517645 14 1 0 -0.616350 -1.219233 1.415554 15 1 0 0.616193 -1.219032 -1.415670 16 1 0 2.394701 0.157963 -0.517183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111860 4.5413138 2.5447546 ********************************************************************** 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 -- -1.07418 -0.94992 -0.94372 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245272 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156645 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156644 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256190 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 0.877961 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877962 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867972 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860942 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 0.867465 0.000000 0.000000 0.000000 14 H 0.000000 0.867556 0.000000 0.000000 15 H 0.000000 0.000000 0.867552 0.000000 16 H 0.000000 0.000000 0.000000 0.867469 Mulliken charges: 1 1 C -0.245272 2 C -0.245269 3 C -0.256190 4 C -0.156645 5 C -0.156644 6 C -0.256190 7 H 0.122039 8 H 0.122038 9 H 0.139062 10 H 0.132028 11 H 0.132027 12 H 0.139058 13 H 0.132535 14 H 0.132444 15 H 0.132448 16 H 0.132531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009211 2 C 0.009217 3 C 0.015403 4 C -0.024617 5 C -0.024617 6 C 0.015403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3717 Z= 0.0001 Tot= 0.3717 N-N= 1.464414584677D+02 E-N=-2.509579427197D+02 KE=-2.116769643577D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|OHC15|26-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7066394706,-1.2049141568,0.2989349325|C,0.70663571 77,-1.2048605054,-0.2990657637|C,1.4881268515,0.0431221185,0.142184485 3|C,0.6661471288,1.2959450423,0.0563772282|C,-0.6660702897,1.295962585 5,-0.0563385692|C,-1.4881337611,0.0431845546,-0.1419815106|H,-1.249638 2156,-2.1187049767,-0.0019933878|H,1.2496142806,-2.1187368782,0.001634 2755|H,1.8362407035,-0.0811773016,1.1893589571|H,1.2351813968,2.222425 0553,0.108335657|H,-1.2350614098,2.2224639927,-0.1084488584|H,-1.83659 75144,-0.0810045439,-1.1890515349|H,-2.403701617,0.1471102629,0.473073 4183|H,-0.6424742236,-1.2303997308,1.4038445156|H,0.642477204,-1.23005 77611,-1.4039820981|H,2.4038982189,0.1470182427,-0.4725627468||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=3.467e-009|RMSF=7.531e- 006|Dipole=-0.0000421,-0.1462567,0.0000174|PG=C01 [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 16:37:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7066394706,-1.2049141568,0.2989349325 C,0,0.7066357177,-1.2048605054,-0.2990657637 C,0,1.4881268515,0.0431221185,0.1421844853 C,0,0.6661471288,1.2959450423,0.0563772282 C,0,-0.6660702897,1.2959625855,-0.0563385692 C,0,-1.4881337611,0.0431845546,-0.1419815106 H,0,-1.2496382156,-2.1187049767,-0.0019933878 H,0,1.2496142806,-2.1187368782,0.0016342755 H,0,1.8362407035,-0.0811773016,1.1893589571 H,0,1.2351813968,2.2224250553,0.108335657 H,0,-1.2350614098,2.2224639927,-0.1084488584 H,0,-1.8365975144,-0.0810045439,-1.1890515349 H,0,-2.403701617,0.1471102629,0.4730734183 H,0,-0.6424742236,-1.2303997308,1.4038445156 H,0,0.642477204,-1.2300577611,-1.4039820981 H,0,2.4038982189,0.1470182427,-0.4725627468 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5372 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1047 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1071 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1047 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5009 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.337 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5009 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8796 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.2763 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.6058 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.0957 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.5383 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.3388 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8778 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.2767 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.6062 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.0964 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.5384 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 106.3392 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5105 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.827 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.7003 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.6041 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 110.0419 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 105.9399 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 123.405 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 114.926 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 121.6625 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 123.4067 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 121.662 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 114.9247 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.5138 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.8271 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.6989 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 108.6038 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.0401 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 105.9399 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.3223 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.4723 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -61.7308 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -178.4722 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -56.2669 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 60.4746 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -61.7316 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 60.4737 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,15) 177.2152 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -44.2085 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 76.8927 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,13) -167.0562 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -166.5191 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -45.4179 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,13) 70.6332 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) 76.8852 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) -162.0135 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,13) -45.9625 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -44.2281 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 76.8712 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -167.0769 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -166.5384 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) -45.4391 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) 70.6127 calculate D2E/DX2 analytically ! ! D25 D(15,2,3,4) 76.8651 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,9) -162.0356 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,16) -45.9838 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 15.9364 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) -164.9797 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -105.8599 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 73.224 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 138.5933 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,10) -42.3227 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -1.4742 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 179.5036 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 179.5018 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 0.4796 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 15.9157 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) -105.8827 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,13) 138.5718 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -165.002 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) 73.1996 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,13) -42.3459 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706639 -1.204914 0.298935 2 6 0 0.706636 -1.204861 -0.299066 3 6 0 1.488127 0.043122 0.142184 4 6 0 0.666147 1.295945 0.056377 5 6 0 -0.666070 1.295963 -0.056339 6 6 0 -1.488134 0.043185 -0.141982 7 1 0 -1.249638 -2.118705 -0.001993 8 1 0 1.249614 -2.118737 0.001634 9 1 0 1.836241 -0.081177 1.189359 10 1 0 1.235181 2.222425 0.108336 11 1 0 -1.235061 2.222464 -0.108449 12 1 0 -1.836598 -0.081005 -1.189052 13 1 0 -2.403702 0.147110 0.473073 14 1 0 -0.642474 -1.230400 1.403845 15 1 0 0.642477 -1.230058 -1.403982 16 1 0 2.403898 0.147018 -0.472563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534585 0.000000 3 C 2.529657 1.537170 0.000000 4 C 2.863158 2.526264 1.500859 0.000000 5 C 2.526311 2.863102 2.499917 1.336977 0.000000 6 C 1.537170 2.529685 2.989796 2.499936 1.500858 7 H 1.104726 2.179535 3.491367 3.915798 3.464601 8 H 2.179539 1.104725 2.179513 3.464604 3.915786 9 H 2.919226 2.180385 1.110499 2.132893 3.116061 10 H 3.943812 3.491650 2.194194 1.088515 2.121369 11 H 3.491721 3.943739 3.496870 2.121367 1.088518 12 H 2.180386 2.919446 3.583488 3.116218 2.132888 13 H 2.176767 3.478250 3.907253 3.304153 2.149303 14 H 1.107065 2.172706 2.784440 3.148107 2.918081 15 H 2.172711 1.107064 2.174107 2.917859 3.147891 16 H 3.478272 2.176781 1.107856 2.149323 3.304243 6 7 8 9 10 6 C 0.000000 7 H 2.179505 0.000000 8 H 3.491389 2.499255 0.000000 9 H 3.583211 3.885034 2.430323 0.000000 10 H 3.496883 5.003190 4.342497 2.614664 0.000000 11 H 2.194181 4.342499 5.003175 4.052649 2.479737 12 H 1.110498 2.430196 3.885201 4.375680 4.052755 13 H 1.107862 2.586787 4.324701 4.306076 4.204930 14 H 2.174106 1.770343 2.517009 2.740574 4.138349 15 H 2.784474 2.517015 1.770346 3.077404 3.815500 16 H 3.907426 4.324727 2.586674 1.770958 2.451664 11 12 13 14 15 11 H 0.000000 12 H 2.614482 0.000000 13 H 2.451730 1.770961 0.000000 14 H 3.815817 3.077361 2.421939 0.000000 15 H 4.138051 2.740863 3.833945 3.087878 0.000000 16 H 4.205007 4.306641 4.899719 3.833871 2.422083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701039 -1.193770 0.312027 2 6 0 0.700878 -1.193813 -0.312138 3 6 0 1.490508 0.054134 0.114481 4 6 0 0.667148 1.307003 0.043936 5 6 0 -0.666934 1.307097 -0.044000 6 6 0 -1.490520 0.054365 -0.114318 7 1 0 -1.249590 -2.107536 0.021265 8 1 0 1.249298 -2.107714 -0.021559 9 1 0 1.858017 -0.070161 1.155008 10 1 0 1.237104 2.233451 0.085287 11 1 0 -1.236741 2.233630 -0.085548 12 1 0 -1.858392 -0.069828 -1.154728 13 1 0 -2.394492 0.158358 0.517645 14 1 0 -0.616350 -1.219233 1.415554 15 1 0 0.616193 -1.219032 -1.415670 16 1 0 2.394701 0.157963 -0.517183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111860 4.5413138 2.5447546 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 146.4414584677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Cyclohexene_breaksym.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) = -0.618508032866E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07418 -0.94992 -0.94372 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245272 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156645 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156644 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256190 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 0.877961 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877962 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867972 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860942 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 0.867465 0.000000 0.000000 0.000000 14 H 0.000000 0.867556 0.000000 0.000000 15 H 0.000000 0.000000 0.867552 0.000000 16 H 0.000000 0.000000 0.000000 0.867469 Mulliken charges: 1 1 C -0.245272 2 C -0.245269 3 C -0.256190 4 C -0.156645 5 C -0.156644 6 C -0.256190 7 H 0.122039 8 H 0.122038 9 H 0.139062 10 H 0.132028 11 H 0.132027 12 H 0.139058 13 H 0.132535 14 H 0.132444 15 H 0.132448 16 H 0.132531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009211 2 C 0.009217 3 C 0.015403 4 C -0.024617 5 C -0.024617 6 C 0.015404 APT charges: 1 1 C -0.217298 2 C -0.217297 3 C -0.292125 4 C -0.129127 5 C -0.129113 6 C -0.292137 7 H 0.113940 8 H 0.113939 9 H 0.132872 10 H 0.139661 11 H 0.139658 12 H 0.132873 13 H 0.134522 14 H 0.117540 15 H 0.117545 16 H 0.134519 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014181 2 C 0.014187 3 C -0.024733 4 C 0.010534 5 C 0.010544 6 C -0.024742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3717 Z= 0.0001 Tot= 0.3717 N-N= 1.464414584677D+02 E-N=-2.509579427232D+02 KE=-2.116769643490D+01 Exact polarizability: 59.567 -0.002 39.690 2.194 -0.001 28.853 Approx polarizability: 42.263 -0.001 26.400 1.783 -0.001 20.191 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 --- -0.1831 -0.0652 -0.0240 0.7401 1.1650 2.5029 Low frequencies --- 119.4355 243.6522 343.3833 Diagonal vibrational polarizability: 3.6248141 1.9679165 6.5522812 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 -- 119.4355 243.6521 343.3833 Red. masses -- 1.7421 1.7373 1.8424 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8571 0.2430 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 2 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 3 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 4 6 -0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 5 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 6 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 7 1 -0.01 0.00 0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 8 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 9 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 10 1 -0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 11 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 12 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 13 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 14 1 -0.02 0.21 0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 15 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 16 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 4 5 6 A A A Frequencies -- 469.4642 480.1081 672.2116 Red. masses -- 2.7737 4.2416 1.7012 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2744 0.2505 43.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 -0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 2 6 0.14 -0.16 -0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 3 6 -0.05 -0.09 0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 4 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 5 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 6 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 7 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 8 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 9 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 10 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 11 1 -0.03 0.14 0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 12 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 13 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 14 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 15 1 0.31 -0.38 -0.05 0.07 0.29 0.04 0.10 -0.28 -0.02 16 1 0.04 0.04 0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 7 8 9 A A A Frequencies -- 764.0138 806.1877 918.5402 Red. masses -- 1.3111 1.3468 2.3139 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3103 6.5420 18.5109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.01 0.04 0.06 0.09 0.13 0.04 2 6 -0.01 -0.01 -0.05 0.01 0.04 -0.05 0.09 -0.13 0.04 3 6 -0.03 0.02 0.03 0.04 0.01 -0.09 -0.12 -0.02 0.01 4 6 0.03 0.05 0.07 0.00 -0.03 0.02 0.05 0.12 -0.01 5 6 0.03 -0.05 0.07 0.00 -0.03 -0.02 0.05 -0.12 -0.01 6 6 -0.03 -0.02 0.03 -0.04 0.01 0.09 -0.12 0.02 0.01 7 1 -0.03 -0.04 0.17 0.01 0.11 -0.25 0.10 0.24 -0.44 8 1 -0.03 0.04 0.17 -0.01 0.11 0.25 0.10 -0.24 -0.44 9 1 0.13 -0.11 -0.05 -0.33 -0.10 0.06 0.01 0.07 -0.03 10 1 0.05 0.07 -0.57 -0.05 -0.01 0.24 0.02 0.12 0.04 11 1 0.05 -0.07 -0.57 0.05 -0.01 -0.24 0.02 -0.12 0.04 12 1 0.13 0.11 -0.05 0.33 -0.10 -0.06 0.01 -0.07 -0.03 13 1 -0.13 -0.08 -0.11 -0.25 0.03 -0.27 -0.23 0.03 -0.17 14 1 0.15 0.16 -0.04 -0.05 -0.29 0.03 -0.17 -0.21 0.02 15 1 0.15 -0.16 -0.04 0.05 -0.29 -0.03 -0.17 0.21 0.02 16 1 -0.13 0.08 -0.11 0.25 0.02 0.27 -0.23 -0.03 -0.17 10 11 12 A A A Frequencies -- 929.1974 942.4722 960.7421 Red. masses -- 1.6653 1.5033 1.9408 Frc consts -- 0.8472 0.7868 1.0554 IR Inten -- 5.9380 4.4352 0.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 2 6 0.07 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 3 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 4 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 5 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 6 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 7 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 8 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 9 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 10 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.09 0.54 11 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 12 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 13 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 14 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 15 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 16 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.15 -0.23 -0.14 13 14 15 A A A Frequencies -- 995.0277 1027.8985 1071.6992 Red. masses -- 1.9163 2.1213 2.0041 Frc consts -- 1.1178 1.3206 1.3562 IR Inten -- 15.7929 9.1587 0.9063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.02 0.06 0.02 -0.03 -0.02 -0.02 0.12 2 6 -0.05 -0.10 -0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 3 6 0.14 0.02 0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 4 6 -0.05 0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 5 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 6 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 7 1 -0.41 0.30 -0.05 0.35 -0.17 -0.09 -0.01 0.04 -0.13 8 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 9 1 0.04 0.03 0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 10 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 0.01 0.04 0.21 11 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 12 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 13 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 14 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 15 1 0.04 0.05 -0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 16 1 0.15 0.01 0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 16 17 18 A A A Frequencies -- 1108.9091 1122.2531 1156.1452 Red. masses -- 1.1195 1.2308 1.1448 Frc consts -- 0.8111 0.9133 0.9015 IR Inten -- 4.2320 1.7856 0.9653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 2 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 3 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 4 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 5 6 0.00 -0.02 -0.05 0.01 0.00 0.01 0.03 0.03 -0.01 6 6 0.02 0.01 0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 7 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 8 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 9 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 10 1 -0.09 0.06 0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 11 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 12 1 0.08 0.46 -0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 13 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 14 1 -0.26 0.18 0.02 -0.27 0.24 0.01 0.17 -0.19 0.01 15 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 0.17 0.19 0.01 16 1 -0.03 0.35 0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 19 20 21 A A A Frequencies -- 1168.7581 1184.5181 1193.3034 Red. masses -- 1.2397 1.4378 1.3888 Frc consts -- 0.9978 1.1886 1.1651 IR Inten -- 0.1104 1.4597 0.1890 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 2 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 -0.03 -0.06 -0.06 3 6 0.01 0.05 0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 4 6 -0.01 -0.02 0.01 0.00 0.00 0.02 0.02 -0.04 0.01 5 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.04 0.01 6 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 7 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 8 1 -0.42 -0.23 0.07 0.03 0.04 0.04 0.07 0.02 -0.04 9 1 -0.02 0.26 0.04 0.07 0.49 0.04 0.04 0.46 0.08 10 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 11 1 0.34 0.20 0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 12 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 0.04 -0.46 0.08 13 1 0.03 -0.01 0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 14 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 15 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 16 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 22 23 24 A A A Frequencies -- 1226.0256 1268.1820 1269.7456 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9433 1.0401 1.0659 IR Inten -- 0.9930 58.6926 0.0088 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 0.00 0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 7 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 8 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 9 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 10 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 11 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 12 1 0.03 0.23 -0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 13 1 0.01 0.31 -0.03 -0.26 -0.04 -0.41 -0.25 -0.04 -0.41 14 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 15 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 16 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 25 26 27 A A A Frequencies -- 1283.5509 1289.0087 1293.2580 Red. masses -- 2.0724 1.1010 1.2397 Frc consts -- 2.0117 1.0779 1.2216 IR Inten -- 0.0448 19.3909 8.7597 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 2 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 3 6 0.03 0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 5 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 6 6 -0.03 0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 7 1 -0.09 0.10 -0.11 -0.04 -0.10 0.48 0.11 -0.15 0.41 8 1 0.09 0.10 0.11 0.04 -0.10 -0.48 0.11 0.15 0.41 9 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 10 1 0.38 -0.26 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 11 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 12 1 -0.07 -0.04 0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 13 1 -0.10 0.09 -0.12 -0.04 0.02 -0.07 0.03 0.10 0.04 14 1 -0.33 0.25 0.05 -0.27 -0.41 -0.01 -0.17 -0.48 -0.02 15 1 0.33 0.25 -0.05 0.27 -0.41 0.01 -0.17 0.48 -0.02 16 1 0.10 0.09 0.12 0.04 0.02 0.07 0.03 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.1643 1323.8310 1344.8284 Red. masses -- 1.8239 1.2996 1.7429 Frc consts -- 1.8390 1.3420 1.8572 IR Inten -- 11.6378 4.0129 25.1634 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 2 6 0.08 0.08 -0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 3 6 -0.02 -0.14 -0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 4 6 -0.01 0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 5 6 -0.01 -0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 6 6 -0.02 0.14 -0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 7 1 -0.28 0.04 0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 8 1 -0.28 -0.04 0.35 0.27 0.15 -0.04 -0.24 -0.19 -0.06 9 1 0.05 0.26 0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 10 1 -0.05 0.06 -0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 11 1 -0.05 -0.06 -0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 12 1 0.05 -0.26 0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 13 1 -0.01 -0.21 0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 14 1 -0.37 -0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 15 1 -0.37 0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 16 1 -0.01 0.21 0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 31 32 33 A A A Frequencies -- 1354.3318 1801.0348 2663.6734 Red. masses -- 2.0038 9.2579 1.0776 Frc consts -- 2.1654 17.6932 4.5048 IR Inten -- 1.0904 0.6449 1.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 2 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 3 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 4 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 5 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 6 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 7 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 8 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 9 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.38 10 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 11 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 12 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.38 13 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 14 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 15 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 16 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 34 35 36 A A A Frequencies -- 2665.5962 2678.0191 2686.5613 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5901 4.6341 IR Inten -- 26.4864 10.3567 77.7936 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.02 0.04 -0.02 -0.03 -0.04 2 6 0.01 -0.01 0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.04 3 6 0.01 0.01 -0.05 0.01 0.01 -0.04 0.01 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.05 -0.01 0.01 0.04 0.01 -0.01 -0.02 7 1 -0.10 -0.17 -0.04 -0.18 -0.30 -0.08 0.25 0.42 0.11 8 1 -0.10 0.17 -0.04 0.18 -0.30 0.08 0.25 -0.42 0.11 9 1 0.18 -0.06 0.44 0.12 -0.04 0.29 0.08 -0.02 0.17 10 1 0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 11 1 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 0.18 0.06 0.44 -0.12 -0.04 -0.29 0.08 0.02 0.17 13 1 -0.35 0.03 0.21 0.28 -0.03 -0.17 -0.21 0.02 0.13 14 1 -0.01 0.01 -0.23 -0.02 0.03 -0.39 0.02 -0.03 0.39 15 1 -0.01 -0.01 -0.23 0.02 0.03 0.39 0.02 0.03 0.39 16 1 -0.35 -0.03 0.22 -0.28 -0.03 0.17 -0.21 -0.02 0.13 37 38 39 A A A Frequencies -- 2738.6543 2740.0917 2743.7316 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6336 IR Inten -- 57.4855 2.5163 25.3549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.02 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 3 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 7 1 0.05 0.09 0.03 0.02 0.04 0.01 -0.27 -0.44 -0.15 8 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 0.27 -0.44 0.15 9 1 0.15 -0.06 0.44 -0.15 0.06 -0.45 -0.01 0.00 -0.04 10 1 -0.04 -0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 11 1 -0.04 0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 12 1 0.15 0.06 0.44 0.15 0.06 0.44 0.01 0.00 0.04 13 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 14 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 15 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 16 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7621 2747.7320 2759.5237 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6929 4.8325 IR Inten -- 83.8005 25.3242 48.8915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.02 0.02 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 4 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 5 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 7 1 0.07 0.11 0.04 0.21 0.35 0.12 -0.01 -0.02 -0.01 8 1 0.07 -0.11 0.04 0.21 -0.35 0.12 0.01 -0.02 0.01 9 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 10 1 0.36 0.57 0.03 -0.10 -0.17 -0.01 0.37 0.59 0.03 11 1 0.36 -0.57 0.03 -0.10 0.17 -0.01 -0.37 0.59 -0.03 12 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 13 1 0.04 0.00 -0.03 -0.05 0.00 0.04 -0.08 0.01 0.05 14 1 -0.01 0.00 -0.15 -0.04 0.01 -0.51 0.00 0.00 0.02 15 1 -0.01 0.00 -0.16 -0.04 -0.01 -0.51 0.00 0.00 -0.02 16 1 0.04 0.00 -0.03 -0.05 0.00 0.04 0.08 0.01 -0.05 ------------------- - 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 -- 383.07577 397.40509 709.20048 X 1.00000 -0.00005 0.00247 Y 0.00005 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71119 4.54131 2.54475 Zero-point vibrational energy 356542.4 (Joules/Mol) 85.21567 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.84 350.56 494.05 675.45 690.77 (Kelvin) 967.16 1099.24 1159.92 1321.57 1336.91 1356.01 1382.29 1431.62 1478.91 1541.93 1595.47 1614.67 1663.43 1681.58 1704.26 1716.90 1763.98 1824.63 1826.88 1846.74 1854.59 1860.71 1882.15 1904.70 1934.91 1948.58 2591.28 3832.43 3835.19 3853.07 3865.36 3940.31 3942.38 3947.61 3950.53 3953.37 3970.33 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.628 Vibration 1 0.609 1.933 3.109 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724489D-49 -49.139968 -113.148959 Total V=0 0.210608D+14 13.323475 30.678436 Vib (Bot) 0.210739D-61 -61.676256 -142.014827 Vib (Bot) 1 0.171125D+01 0.233314 0.537225 Vib (Bot) 2 0.803410D+00 -0.095063 -0.218891 Vib (Bot) 3 0.539591D+00 -0.267935 -0.616943 Vib (Bot) 4 0.359453D+00 -0.444358 -1.023172 Vib (Bot) 5 0.348320D+00 -0.458022 -1.054635 Vib (V=0) 0.612615D+01 0.787188 1.812567 Vib (V=0) 1 0.228280D+01 0.358468 0.825404 Vib (V=0) 2 0.144629D+01 0.160256 0.369002 Vib (V=0) 3 0.123563D+01 0.091890 0.211585 Vib (V=0) 4 0.111580D+01 0.047585 0.109569 Vib (V=0) 5 0.110937D+01 0.045075 0.103788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117622D+06 5.070490 11.675235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011459 0.000009629 0.000020683 2 6 0.000011789 0.000010452 -0.000020175 3 6 -0.000014435 0.000000998 0.000011448 4 6 -0.000011132 -0.000006937 -0.000006653 5 6 0.000011241 -0.000005449 0.000005618 6 6 0.000013011 0.000001363 -0.000010690 7 1 -0.000004012 -0.000000034 -0.000005050 8 1 0.000004020 0.000000019 0.000005351 9 1 -0.000001293 -0.000000692 -0.000006503 10 1 -0.000003896 -0.000005511 0.000002127 11 1 0.000004166 -0.000005717 -0.000000823 12 1 0.000002017 -0.000000999 0.000006090 13 1 -0.000002525 0.000002126 0.000003931 14 1 -0.000003182 -0.000000634 -0.000003483 15 1 0.000003403 -0.000000759 0.000003479 16 1 0.000002286 0.000002145 -0.000005351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020683 RMS 0.000007531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021573 RMS 0.000004514 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25957 0.27120 0.27345 Eigenvalues --- 0.27976 0.32127 0.36328 0.36529 0.38196 Eigenvalues --- 0.43744 0.71692 Angle between quadratic step and forces= 80.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015139 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89995 0.00002 0.00000 0.00006 0.00006 2.90000 R2 2.90483 -0.00001 0.00000 -0.00002 -0.00002 2.90481 R3 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R4 2.09205 0.00000 0.00000 -0.00003 -0.00003 2.09202 R5 2.90483 -0.00001 0.00000 -0.00002 -0.00002 2.90481 R6 2.08763 0.00000 0.00000 0.00002 0.00002 2.08765 R7 2.09205 0.00000 0.00000 -0.00003 -0.00003 2.09202 R8 2.83621 -0.00001 0.00000 -0.00004 -0.00004 2.83618 R9 2.09854 -0.00001 0.00000 -0.00003 -0.00003 2.09851 R10 2.09355 0.00001 0.00000 0.00004 0.00004 2.09358 R11 2.52652 -0.00002 0.00000 -0.00003 -0.00003 2.52649 R12 2.05700 -0.00001 0.00000 -0.00001 -0.00001 2.05698 R13 2.83621 -0.00001 0.00000 -0.00004 -0.00004 2.83618 R14 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R15 2.09854 -0.00001 0.00000 -0.00003 -0.00003 2.09851 R16 2.09356 0.00000 0.00000 0.00003 0.00003 2.09358 A1 1.93521 -0.00001 0.00000 0.00000 0.00000 1.93521 A2 1.92468 0.00000 0.00000 -0.00004 -0.00004 1.92465 A3 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A4 1.92153 0.00000 0.00000 -0.00006 -0.00006 1.92148 A5 1.91180 0.00000 0.00000 0.00003 0.00003 1.91183 A6 1.85596 0.00000 0.00000 0.00003 0.00003 1.85599 A7 1.93518 -0.00001 0.00000 0.00003 0.00003 1.93521 A8 1.92469 0.00000 0.00000 -0.00004 -0.00004 1.92465 A9 1.91299 0.00000 0.00000 0.00003 0.00003 1.91302 A10 1.92154 0.00000 0.00000 -0.00007 -0.00007 1.92148 A11 1.91181 0.00000 0.00000 0.00003 0.00003 1.91183 A12 1.85597 0.00000 0.00000 0.00003 0.00003 1.85599 A13 1.96368 0.00000 0.00000 0.00006 0.00006 1.96373 A14 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A15 1.91463 0.00000 0.00000 -0.00003 -0.00003 1.91460 A16 1.89550 0.00000 0.00000 0.00003 0.00003 1.89553 A17 1.92059 0.00000 0.00000 -0.00006 -0.00006 1.92053 A18 1.84900 0.00000 0.00000 0.00001 0.00001 1.84901 A19 2.15382 0.00000 0.00000 0.00002 0.00002 2.15385 A20 2.00584 0.00000 0.00000 -0.00001 -0.00001 2.00583 A21 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 A22 2.15385 0.00000 0.00000 -0.00001 -0.00001 2.15385 A23 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A24 2.00582 0.00000 0.00000 0.00001 0.00001 2.00583 A25 1.96374 0.00000 0.00000 0.00000 0.00000 1.96373 A26 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A27 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A28 1.89549 0.00000 0.00000 0.00004 0.00004 1.89553 A29 1.92056 0.00000 0.00000 -0.00003 -0.00003 1.92053 A30 1.84900 0.00000 0.00000 0.00001 0.00001 1.84901 D1 1.03537 0.00000 0.00000 -0.00011 -0.00011 1.03526 D2 -3.11493 0.00000 0.00000 -0.00020 -0.00020 -3.11513 D3 -1.07741 0.00000 0.00000 -0.00018 -0.00018 -1.07759 D4 -3.11493 0.00000 0.00000 -0.00020 -0.00020 -3.11513 D5 -0.98204 -0.00001 0.00000 -0.00030 -0.00030 -0.98235 D6 1.05548 0.00000 0.00000 -0.00028 -0.00028 1.05520 D7 -1.07742 0.00000 0.00000 -0.00017 -0.00017 -1.07759 D8 1.05547 0.00000 0.00000 -0.00026 -0.00026 1.05520 D9 3.09299 0.00000 0.00000 -0.00024 -0.00024 3.09275 D10 -0.77158 0.00000 0.00000 -0.00009 -0.00009 -0.77168 D11 1.34203 0.00000 0.00000 -0.00005 -0.00005 1.34198 D12 -2.91568 0.00000 0.00000 -0.00005 -0.00005 -2.91573 D13 -2.90631 0.00000 0.00000 -0.00001 -0.00001 -2.90631 D14 -0.79269 0.00000 0.00000 0.00003 0.00003 -0.79266 D15 1.23278 0.00000 0.00000 0.00004 0.00004 1.23282 D16 1.34190 0.00000 0.00000 -0.00003 -0.00003 1.34187 D17 -2.82767 0.00000 0.00000 0.00001 0.00001 -2.82766 D18 -0.80220 0.00000 0.00000 0.00002 0.00002 -0.80218 D19 -0.77193 0.00000 0.00000 0.00025 0.00025 -0.77168 D20 1.34166 0.00000 0.00000 0.00032 0.00032 1.34198 D21 -2.91604 0.00000 0.00000 0.00031 0.00031 -2.91573 D22 -2.90664 0.00000 0.00000 0.00033 0.00033 -2.90631 D23 -0.79306 0.00000 0.00000 0.00041 0.00041 -0.79266 D24 1.23242 0.00000 0.00000 0.00039 0.00039 1.23282 D25 1.34155 0.00000 0.00000 0.00032 0.00032 1.34187 D26 -2.82805 0.00000 0.00000 0.00040 0.00040 -2.82766 D27 -0.80257 0.00000 0.00000 0.00039 0.00039 -0.80218 D28 0.27814 0.00000 0.00000 -0.00021 -0.00021 0.27793 D29 -2.87944 0.00000 0.00000 -0.00026 -0.00026 -2.87970 D30 -1.84760 0.00000 0.00000 -0.00027 -0.00027 -1.84788 D31 1.27800 0.00000 0.00000 -0.00032 -0.00032 1.27768 D32 2.41891 0.00000 0.00000 -0.00026 -0.00026 2.41865 D33 -0.73867 0.00000 0.00000 -0.00031 -0.00031 -0.73898 D34 -0.02573 0.00000 0.00000 0.00003 0.00003 -0.02570 D35 3.13293 0.00000 0.00000 0.00004 0.00004 3.13297 D36 3.13290 0.00000 0.00000 0.00008 0.00008 3.13297 D37 0.00837 0.00000 0.00000 0.00009 0.00009 0.00846 D38 0.27778 0.00000 0.00000 0.00015 0.00015 0.27793 D39 -1.84800 0.00000 0.00000 0.00012 0.00012 -1.84788 D40 2.41853 0.00000 0.00000 0.00011 0.00011 2.41865 D41 -2.87983 0.00000 0.00000 0.00013 0.00013 -2.87970 D42 1.27757 0.00000 0.00000 0.00011 0.00011 1.27768 D43 -0.73908 0.00000 0.00000 0.00010 0.00010 -0.73898 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.403535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1047 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1047 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5009 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1079 -DE/DX = 0.0 ! ! R11 R(4,5) 1.337 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5009 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1105 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8796 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.2763 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6058 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0957 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5383 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.3388 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8778 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.2767 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.6062 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.0964 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.5384 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.3392 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5105 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.827 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.7003 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.6041 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.0419 -DE/DX = 0.0 ! ! A18 A(9,3,16) 105.9399 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.405 -DE/DX = 0.0 ! ! A20 A(3,4,10) 114.926 -DE/DX = 0.0 ! ! A21 A(5,4,10) 121.6625 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.4067 -DE/DX = 0.0 ! ! A23 A(4,5,11) 121.662 -DE/DX = 0.0 ! ! A24 A(6,5,11) 114.9247 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5138 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.8271 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.6989 -DE/DX = 0.0 ! ! A28 A(5,6,12) 108.6038 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.0401 -DE/DX = 0.0 ! ! A30 A(12,6,13) 105.9399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.3223 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.4723 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -61.7308 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.4722 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -56.2669 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 60.4746 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7316 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 60.4737 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) 177.2152 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -44.2085 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 76.8927 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) -167.0562 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -166.5191 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -45.4179 -DE/DX = 0.0 ! ! D15 D(7,1,6,13) 70.6332 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 76.8852 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -162.0135 -DE/DX = 0.0 ! ! D18 D(14,1,6,13) -45.9625 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -44.2281 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 76.8712 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -167.0769 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -166.5384 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) -45.4391 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 70.6127 -DE/DX = 0.0 ! ! D25 D(15,2,3,4) 76.8651 -DE/DX = 0.0 ! ! D26 D(15,2,3,9) -162.0356 -DE/DX = 0.0 ! ! D27 D(15,2,3,16) -45.9838 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 15.9364 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -164.9797 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -105.8599 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 73.224 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 138.5933 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) -42.3227 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -1.4742 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 179.5036 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 179.5018 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.4796 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.9157 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -105.8827 -DE/DX = 0.0 ! ! D40 D(4,5,6,13) 138.5718 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -165.002 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) 73.1996 -DE/DX = 0.0 ! ! 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301,-0.00000136,0.00001069,0.00000401,0.00000003,0.00000505,-0.0000040 2,-0.00000002,-0.00000535,0.00000129,0.00000069,0.00000650,0.00000390, 0.00000551,-0.00000213,-0.00000417,0.00000572,0.00000082,-0.00000202,0 .00000100,-0.00000609,0.00000253,-0.00000213,-0.00000393,0.00000318,0. 00000063,0.00000348,-0.00000340,0.00000076,-0.00000348,-0.00000229,-0. 00000215,0.00000535|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 16:37:33 2018.