Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexen e_opt.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; ------------------------------ WLT_exercise 1_cyclohexene_opt ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.99543 0.56446 0.66817 C -4.48032 0.56446 0.66817 C -3.92839 1.97554 0.66817 C -4.47805 2.78008 1.82883 C -5.99318 2.78074 1.82834 C -6.54598 1.37012 1.82705 H -2.80979 1.94155 0.73089 H -4.10777 0.01883 1.57473 H -4.10503 0.01461 -0.23374 H -6.36812 0.99749 -0.29721 H -6.37103 -0.48976 0.73167 H -4.10552 2.34523 2.79344 H -4.10203 3.83422 1.76684 H -6.3685 3.33017 2.73046 H -7.66453 1.40518 1.76211 H -4.19701 2.48118 -0.29637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,16) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.5151 estimate D2E/DX2 ! ! R12 R(4,12) 1.1218 estimate D2E/DX2 ! ! R13 R(4,13) 1.1209 estimate D2E/DX2 ! ! R14 R(5,6) 1.5151 estimate D2E/DX2 ! ! R15 R(5,14) 1.121 estimate D2E/DX2 ! ! R16 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A18 A(7,3,16) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4111 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.5868 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4233 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.5746 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.5 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A26 A(4,5,14) 109.5589 estimate D2E/DX2 ! ! A27 A(6,5,14) 109.5649 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A29 A(1,6,15) 109.5686 estimate D2E/DX2 ! ! A30 A(5,6,15) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,15) 176.4253 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D13 D(10,1,6,15) 55.3933 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 176.4437 estimate D2E/DX2 ! ! D15 D(11,1,6,15) -62.2133 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D20 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 173.1966 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D23 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D24 D(9,2,3,16) 55.6092 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 65.7936 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -176.5742 estimate D2E/DX2 ! ! D28 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D29 D(7,3,4,12) -55.5468 estimate D2E/DX2 ! ! D30 D(7,3,4,13) 62.0853 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D32 D(16,3,4,12) -173.1864 estimate D2E/DX2 ! ! D33 D(16,3,4,13) -55.5543 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D35 D(3,4,5,14) 176.6158 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -65.785 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 55.5927 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 176.5828 estimate D2E/DX2 ! ! D39 D(13,4,5,14) -62.0395 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D41 D(4,5,6,15) -176.4932 estimate D2E/DX2 ! ! D42 D(14,5,6,1) -176.5268 estimate D2E/DX2 ! ! D43 D(14,5,6,15) 62.1326 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 -5.995428 0.564465 0.668171 2 6 0 -4.480322 0.564465 0.668171 3 6 0 -3.928391 1.975543 0.668171 4 6 0 -4.478054 2.780080 1.828832 5 6 0 -5.993179 2.780741 1.828343 6 6 0 -6.545979 1.370120 1.827047 7 1 0 -2.809792 1.941552 0.730885 8 1 0 -4.107773 0.018831 1.574733 9 1 0 -4.105028 0.014606 -0.233739 10 1 0 -6.368116 0.997494 -0.297214 11 1 0 -6.371025 -0.489755 0.731673 12 1 0 -4.105519 2.345235 2.793443 13 1 0 -4.102031 3.834217 1.766837 14 1 0 -6.368499 3.330169 2.730457 15 1 0 -7.664527 1.405181 1.762109 16 1 0 -4.197009 2.481176 -0.296375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.355545 2.797928 2.164446 1.121761 2.164334 13 H 3.934882 3.470079 2.166076 1.120911 2.165649 14 H 3.470061 3.932856 3.470182 2.165481 1.120958 15 H 2.165501 3.470254 3.934555 3.471082 2.165631 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 2.800110 2.469011 2.626293 3.820427 4.060531 13 H 3.471063 2.515007 3.820223 4.311814 4.176415 14 H 2.165512 4.311721 4.172714 4.990262 3.822063 15 H 1.120980 4.991950 3.821986 4.311281 2.467327 16 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 4.173797 0.000000 13 H 4.991656 1.808590 0.000000 14 H 4.311260 2.468834 2.513863 0.000000 15 H 2.515100 3.822812 4.311800 2.514551 0.000000 16 H 3.822258 3.094160 2.469126 3.820716 4.173584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453178 0.040693 -0.171816 2 6 0 -0.698575 -1.201314 0.256598 3 6 0 0.726742 -1.185862 -0.257212 4 6 0 1.451759 0.073492 0.172813 5 6 0 0.697541 1.315506 -0.256328 6 6 0 -0.728219 1.300312 0.255939 7 1 0 1.274677 -2.084818 0.127492 8 1 0 -0.690077 -1.264300 1.376564 9 1 0 -1.226370 -2.112452 -0.127971 10 1 0 -1.570927 0.038987 -1.287392 11 1 0 -2.480974 0.028675 0.275372 12 1 0 1.567722 0.074360 1.288563 13 1 0 2.480145 0.085837 -0.272960 14 1 0 1.225031 2.226617 0.128608 15 1 0 -1.275913 2.198543 -0.131112 16 1 0 0.720267 -1.248413 -1.377129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6596270 4.5546526 2.5660015 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 146.1091109461 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) = 0.792989302349E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0038 ********************************************************************** 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 -- -1.07013 -0.94339 -0.91687 -0.75787 -0.75295 Alpha occ. eigenvalues -- -0.64439 -0.59740 -0.54358 -0.53220 -0.48352 Alpha occ. eigenvalues -- -0.47622 -0.47260 -0.47040 -0.41482 -0.39767 Alpha occ. eigenvalues -- -0.39732 -0.33114 Alpha virt. eigenvalues -- 0.00936 0.15407 0.15617 0.16674 0.17705 Alpha virt. eigenvalues -- 0.17817 0.19130 0.21111 0.21418 0.21469 Alpha virt. eigenvalues -- 0.22023 0.22603 0.22894 0.23535 0.23598 Alpha virt. eigenvalues -- 0.23868 0.23984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287686 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.247122 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287702 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.120195 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120428 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 0.876608 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865500 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.876645 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852306 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867202 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852254 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 0.867231 0.000000 0.000000 0.000000 14 H 0.000000 0.883300 0.000000 0.000000 15 H 0.000000 0.000000 0.883202 0.000000 16 H 0.000000 0.000000 0.000000 0.865478 Mulliken charges: 1 1 C -0.287686 2 C -0.247142 3 C -0.247122 4 C -0.287702 5 C -0.120195 6 C -0.120428 7 H 0.123392 8 H 0.134500 9 H 0.123355 10 H 0.147694 11 H 0.132798 12 H 0.147746 13 H 0.132769 14 H 0.116700 15 H 0.116798 16 H 0.134522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007194 2 C 0.010713 3 C 0.010792 4 C -0.007187 5 C -0.003494 6 C -0.003630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0052 Y= -0.4435 Z= -0.0007 Tot= 0.4435 N-N= 1.461091109461D+02 E-N=-2.506860339766D+02 KE=-2.096867057447D+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 -0.008920423 -0.016340382 0.019193962 2 6 0.011526247 -0.016820799 -0.002524226 3 6 0.014717081 0.006485062 -0.012116258 4 6 -0.009262571 0.023344815 -0.009201207 5 6 -0.009141982 -0.135596739 0.086935606 6 6 0.002768046 0.138303954 -0.083251626 7 1 -0.006000585 0.001316664 -0.002718687 8 1 -0.001263388 0.001182296 -0.006241882 9 1 -0.000794964 0.001339809 0.006542287 10 1 -0.001285772 -0.002782761 0.006465003 11 1 0.001123825 0.005788675 -0.002607411 12 1 -0.003942242 0.004835059 -0.003555867 13 1 -0.000682982 -0.005985341 0.002351019 14 1 -0.005956360 0.009567165 -0.027052318 15 1 0.013429317 -0.012498105 0.022897774 16 1 0.003686755 -0.002139371 0.004883831 ------------------------------------------------------------------- Cartesian Forces: Max 0.138303954 RMS 0.034288163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109512038 RMS 0.014164392 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 --- 0.00781 0.00787 0.01034 0.01942 0.02265 Eigenvalues --- 0.03472 0.03586 0.04530 0.04566 0.05071 Eigenvalues --- 0.05381 0.05999 0.06157 0.06942 0.08175 Eigenvalues --- 0.08196 0.08459 0.08585 0.09166 0.09179 Eigenvalues --- 0.11657 0.12215 0.12441 0.16346 0.16463 Eigenvalues --- 0.22369 0.29347 0.29405 0.29528 0.30833 Eigenvalues --- 0.30841 0.30842 0.31384 0.31385 0.31386 Eigenvalues --- 0.31394 0.31463 0.31465 0.31467 0.31470 Eigenvalues --- 0.31472 0.31476 RFO step: Lambda=-6.95777293D-02 EMin= 7.81132539D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.03248240 RMS(Int)= 0.00593630 Iteration 2 RMS(Cart)= 0.00703434 RMS(Int)= 0.00226612 Iteration 3 RMS(Cart)= 0.00002114 RMS(Int)= 0.00226602 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00226602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01483 0.00000 0.03059 0.02956 2.89270 R2 2.86291 -0.00670 0.00000 -0.01397 -0.01300 2.84990 R3 2.11985 -0.00621 0.00000 -0.01251 -0.01251 2.10734 R4 2.11825 -0.00597 0.00000 -0.01199 -0.01199 2.10626 R5 2.86327 0.01209 0.00000 0.02785 0.02754 2.89081 R6 2.11983 -0.00604 0.00000 -0.01216 -0.01216 2.10767 R7 2.11838 -0.00619 0.00000 -0.01243 -0.01243 2.10594 R8 2.86376 0.01471 0.00000 0.03036 0.02932 2.89308 R9 2.11814 -0.00618 0.00000 -0.01242 -0.01242 2.10572 R10 2.11967 -0.00605 0.00000 -0.01217 -0.01217 2.10750 R11 2.86317 -0.00686 0.00000 -0.01432 -0.01336 2.84981 R12 2.11982 -0.00624 0.00000 -0.01257 -0.01257 2.10725 R13 2.11821 -0.00599 0.00000 -0.01203 -0.01203 2.10618 R14 2.86307 -0.10951 0.00000 -0.22681 -0.22627 2.63680 R15 2.11830 -0.01509 0.00000 -0.03031 -0.03031 2.08799 R16 2.11834 -0.01512 0.00000 -0.03038 -0.03038 2.08797 A1 1.94271 0.00202 0.00000 0.01388 0.01111 1.95382 A2 1.90946 0.00095 0.00000 -0.00158 -0.00103 1.90844 A3 1.91248 0.00070 0.00000 0.00829 0.00900 1.92149 A4 1.90952 -0.00570 0.00000 -0.02617 -0.02449 1.88503 A5 1.91244 0.00305 0.00000 0.01275 0.01251 1.92496 A6 1.87599 -0.00116 0.00000 -0.00804 -0.00833 1.86766 A7 1.94364 -0.01387 0.00000 -0.02229 -0.02334 1.92030 A8 1.90933 0.00639 0.00000 0.01415 0.01297 1.92231 A9 1.91217 0.00233 0.00000 0.00078 0.00267 1.91485 A10 1.90923 0.00189 0.00000 0.00119 0.00247 1.91170 A11 1.91225 0.00716 0.00000 0.01541 0.01483 1.92708 A12 1.87595 -0.00352 0.00000 -0.00875 -0.00897 1.86698 A13 1.94153 -0.01364 0.00000 -0.02148 -0.02254 1.91898 A14 1.91271 0.00705 0.00000 0.01508 0.01451 1.92721 A15 1.90983 0.00186 0.00000 0.00107 0.00235 1.91218 A16 1.91264 0.00226 0.00000 0.00053 0.00242 1.91506 A17 1.90967 0.00632 0.00000 0.01398 0.01281 1.92247 A18 1.87630 -0.00349 0.00000 -0.00872 -0.00894 1.86736 A19 1.94195 0.00214 0.00000 0.01418 0.01137 1.95332 A20 1.90958 0.00086 0.00000 -0.00180 -0.00123 1.90835 A21 1.91265 0.00073 0.00000 0.00837 0.00909 1.92174 A22 1.90980 -0.00569 0.00000 -0.02618 -0.02449 1.88531 A23 1.91244 0.00298 0.00000 0.01261 0.01238 1.92482 A24 1.87623 -0.00115 0.00000 -0.00804 -0.00833 1.86789 A25 1.94385 0.02224 0.00000 0.08176 0.07725 2.02110 A26 1.91216 0.00447 0.00000 0.05655 0.04816 1.96032 A27 1.91227 0.00311 0.00000 0.05838 0.04971 1.96198 A28 1.94248 0.02236 0.00000 0.08227 0.07777 2.02025 A29 1.91233 0.00447 0.00000 0.05658 0.04817 1.96050 A30 1.91241 0.00303 0.00000 0.05817 0.04947 1.96188 D1 -0.96330 0.00700 0.00000 0.03609 0.03482 -0.92848 D2 1.14929 0.00468 0.00000 0.03263 0.03134 1.18064 D3 -3.08159 0.00551 0.00000 0.03077 0.02968 -3.05191 D4 1.14914 0.00181 0.00000 0.01121 0.01060 1.15974 D5 -3.02145 -0.00051 0.00000 0.00776 0.00712 -3.01433 D6 -0.96914 0.00031 0.00000 0.00590 0.00545 -0.96369 D7 -3.08143 0.00137 0.00000 0.00539 0.00515 -3.07628 D8 -0.96884 -0.00095 0.00000 0.00193 0.00167 -0.96717 D9 1.08347 -0.00012 0.00000 0.00007 0.00000 1.08347 D10 0.96137 -0.01367 0.00000 -0.10837 -0.11005 0.85132 D11 3.07920 0.00776 0.00000 0.05657 0.05796 3.13716 D12 -1.15104 -0.01238 0.00000 -0.09789 -0.09953 -1.25057 D13 0.96679 0.00906 0.00000 0.06705 0.06847 1.03526 D14 3.07952 -0.00941 0.00000 -0.08027 -0.08236 2.99716 D15 -1.08583 0.01202 0.00000 0.08467 0.08564 -1.00018 D16 0.96442 0.00289 0.00000 0.02042 0.01768 0.98210 D17 3.08217 0.00155 0.00000 0.01719 0.01555 3.09771 D18 -1.14768 0.00253 0.00000 0.01606 0.01463 -1.13306 D19 -1.14823 0.00258 0.00000 0.01629 0.01485 -1.13338 D20 0.96952 0.00124 0.00000 0.01306 0.01272 0.98224 D21 3.02285 0.00222 0.00000 0.01193 0.01180 3.03465 D22 3.08266 0.00157 0.00000 0.01721 0.01556 3.09823 D23 -1.08277 0.00023 0.00000 0.01398 0.01343 -1.06934 D24 0.97056 0.00121 0.00000 0.01285 0.01251 0.98308 D25 -0.96406 0.00692 0.00000 0.03581 0.03456 -0.92950 D26 1.14832 0.00175 0.00000 0.01098 0.01037 1.15868 D27 -3.08180 0.00130 0.00000 0.00507 0.00484 -3.07696 D28 -3.08185 0.00546 0.00000 0.03055 0.02946 -3.05239 D29 -0.96948 0.00030 0.00000 0.00571 0.00527 -0.96421 D30 1.08359 -0.00016 0.00000 -0.00020 -0.00026 1.08333 D31 1.14814 0.00467 0.00000 0.03261 0.03133 1.17947 D32 -3.02267 -0.00050 0.00000 0.00778 0.00714 -3.01553 D33 -0.96960 -0.00096 0.00000 0.00187 0.00161 -0.96800 D34 0.96409 -0.01379 0.00000 -0.10890 -0.11056 0.85352 D35 3.08253 0.00770 0.00000 0.05625 0.05762 3.14015 D36 -1.14816 -0.01246 0.00000 -0.09835 -0.09997 -1.24814 D37 0.97028 0.00903 0.00000 0.06679 0.06821 1.03849 D38 3.08195 -0.00947 0.00000 -0.08064 -0.08271 2.99924 D39 -1.08279 0.01201 0.00000 0.08451 0.08547 -0.99732 D40 -0.96260 0.02115 0.00000 0.14711 0.15060 -0.81200 D41 -3.08039 -0.00113 0.00000 -0.01690 -0.01680 -3.09719 D42 -3.08097 -0.00113 0.00000 -0.01697 -0.01686 -3.09784 D43 1.08442 -0.02341 0.00000 -0.18099 -0.18426 0.90016 Item Value Threshold Converged? Maximum Force 0.109512 0.000450 NO RMS Force 0.014164 0.000300 NO Maximum Displacement 0.130707 0.001800 NO RMS Displacement 0.036155 0.001200 NO Predicted change in Energy=-4.165354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.995276 0.574344 0.666414 2 6 0 -4.464721 0.550481 0.671703 3 6 0 -3.918471 1.979221 0.650290 4 6 0 -4.482190 2.771750 1.832632 5 6 0 -5.988175 2.711574 1.883817 6 6 0 -6.549302 1.439047 1.770823 7 1 0 -2.805303 1.970656 0.699807 8 1 0 -4.092020 0.022345 1.580623 9 1 0 -4.094627 -0.020427 -0.210918 10 1 0 -6.354971 0.984794 -0.306070 11 1 0 -6.394696 -0.462831 0.750273 12 1 0 -4.087382 2.345817 2.784566 13 1 0 -4.139316 3.831045 1.782190 14 1 0 -6.402115 3.280391 2.735838 15 1 0 -7.653917 1.464373 1.770073 16 1 0 -4.198191 2.471533 -0.310514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530751 0.000000 3 C 2.507401 1.529753 0.000000 4 C 2.911716 2.506411 1.530952 0.000000 5 C 2.459649 2.908686 2.518254 1.508056 0.000000 6 C 1.508104 2.518550 2.910095 2.460259 1.395333 7 H 3.482345 2.184343 1.114301 2.176463 3.475847 8 H 2.182399 1.115333 2.173706 2.788363 3.304433 9 H 2.176219 1.114417 2.184331 3.481746 3.929029 10 H 1.115157 2.172030 2.800007 3.357762 2.812812 11 H 1.114585 2.181233 3.479267 3.910460 3.395147 12 H 3.356299 2.798178 2.172108 1.115111 2.134980 13 H 3.910964 3.478673 2.181564 1.114545 2.163752 14 H 3.430849 3.932755 3.494430 2.181882 1.104916 15 H 2.182042 3.494651 3.933515 3.431181 2.084021 16 H 2.789844 2.173989 1.115240 2.182626 2.841963 6 7 8 9 10 6 C 0.000000 7 H 3.930294 0.000000 8 H 2.842791 2.495474 0.000000 9 H 3.476031 2.540902 1.792053 0.000000 10 H 2.134853 3.818881 3.099495 2.475617 0.000000 11 H 2.163923 4.336836 2.495435 2.531784 1.792501 12 H 2.812643 2.476023 2.616872 3.817340 4.067723 13 H 3.395558 2.532230 3.814322 4.336854 4.167864 14 H 2.084098 4.335653 4.157634 4.990318 3.811193 15 H 1.104905 4.991077 3.847395 4.335609 2.495522 16 H 3.305407 1.792138 3.096158 2.496099 2.619563 11 12 13 14 15 11 H 0.000000 12 H 4.165398 0.000000 13 H 4.958725 1.792584 0.000000 14 H 4.237243 2.496756 2.516530 0.000000 15 H 2.517885 3.811340 4.237180 2.407827 0.000000 16 H 3.815809 3.099613 2.496226 3.846010 4.157554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448344 0.031832 -0.157637 2 6 0 -0.685375 -1.220801 0.280527 3 6 0 0.737225 -1.190910 -0.281131 4 6 0 1.445510 0.093176 0.158493 5 6 0 0.644480 1.323807 -0.185208 6 6 0 -0.700569 1.295890 0.184953 7 1 0 1.313021 -2.077494 0.071139 8 1 0 -0.645674 -1.276508 1.393761 9 1 0 -1.223298 -2.131014 -0.071717 10 1 0 -1.595402 0.007114 -1.262778 11 1 0 -2.461867 0.044589 0.305945 12 1 0 1.591793 0.074370 1.263807 13 1 0 2.458113 0.149707 -0.303729 14 1 0 1.149103 2.254651 0.130584 15 1 0 -1.243756 2.204118 -0.132669 16 1 0 0.700405 -1.247508 -1.394325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6654370 4.6361231 2.5784528 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 146.5682847823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000033 -0.003583 -0.004914 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.366339848130E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001104240 -0.015699582 0.013121660 2 6 0.004158388 -0.006270825 -0.002037024 3 6 0.006195477 0.002151892 -0.003714763 4 6 -0.002059220 0.016900689 -0.011457856 5 6 0.006909784 -0.072553057 0.067050387 6 6 -0.009909110 0.073838413 -0.065340438 7 1 -0.004405298 0.000111510 -0.001491160 8 1 -0.001814941 0.000873005 -0.004093851 9 1 -0.000529132 0.001836082 0.004268982 10 1 -0.000881911 -0.002048006 0.002042229 11 1 0.001648818 0.003298437 -0.001339325 12 1 -0.000792655 0.002712591 -0.001084983 13 1 -0.000110209 -0.003892099 0.000477897 14 1 -0.003843149 0.014673531 -0.017983066 15 1 0.004528947 -0.014976609 0.017612959 16 1 0.002008450 -0.000955973 0.003968352 ------------------------------------------------------------------- Cartesian Forces: Max 0.073838413 RMS 0.021325037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038118709 RMS 0.006644640 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= -4.27D-02 DEPred=-4.17D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 5.0454D-01 1.4601D+00 Trust test= 1.02D+00 RLast= 4.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.00788 0.00897 0.01537 0.01819 Eigenvalues --- 0.02956 0.03406 0.04385 0.04519 0.05072 Eigenvalues --- 0.05417 0.05981 0.06169 0.07163 0.07993 Eigenvalues --- 0.08006 0.08803 0.09272 0.09313 0.09424 Eigenvalues --- 0.12110 0.12653 0.12737 0.16736 0.16759 Eigenvalues --- 0.22263 0.29367 0.29407 0.29874 0.30487 Eigenvalues --- 0.30837 0.30883 0.31376 0.31385 0.31389 Eigenvalues --- 0.31418 0.31431 0.31466 0.31466 0.31471 Eigenvalues --- 0.31474 0.33406 RFO step: Lambda=-1.33743444D-02 EMin= 7.51336641D-03 Quartic linear search produced a step of 0.75192. Iteration 1 RMS(Cart)= 0.04236437 RMS(Int)= 0.01424275 Iteration 2 RMS(Cart)= 0.00898824 RMS(Int)= 0.00835369 Iteration 3 RMS(Cart)= 0.00019474 RMS(Int)= 0.00835144 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00835144 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00835144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89270 0.00500 0.02223 -0.01124 0.00707 2.89977 R2 2.84990 -0.00127 -0.00978 0.01083 0.00430 2.85420 R3 2.10734 -0.00225 -0.00940 0.00334 -0.00607 2.10128 R4 2.10626 -0.00376 -0.00902 -0.00492 -0.01394 2.09232 R5 2.89081 0.00500 0.02071 -0.00606 0.01305 2.90386 R6 2.10767 -0.00436 -0.00914 -0.00779 -0.01694 2.09074 R7 2.10594 -0.00450 -0.00935 -0.00815 -0.01749 2.08845 R8 2.89308 0.00494 0.02205 -0.01122 0.00688 2.89996 R9 2.10572 -0.00447 -0.00934 -0.00801 -0.01734 2.08838 R10 2.10750 -0.00434 -0.00915 -0.00772 -0.01687 2.09063 R11 2.84981 -0.00129 -0.01005 0.01119 0.00437 2.85418 R12 2.10725 -0.00224 -0.00945 0.00345 -0.00600 2.10125 R13 2.10618 -0.00375 -0.00905 -0.00484 -0.01389 2.09229 R14 2.63680 -0.03812 -0.17014 0.07103 -0.09557 2.54123 R15 2.08799 -0.00487 -0.02279 0.01109 -0.01170 2.07629 R16 2.08797 -0.00488 -0.02284 0.01112 -0.01172 2.07624 A1 1.95382 -0.00070 0.00835 -0.00516 -0.00064 1.95319 A2 1.90844 0.00050 -0.00077 -0.00468 -0.00585 1.90259 A3 1.92149 0.00044 0.00677 -0.00714 0.00177 1.92325 A4 1.88503 -0.00213 -0.01841 0.00747 -0.00748 1.87755 A5 1.92496 0.00271 0.00941 0.00993 0.01802 1.94298 A6 1.86766 -0.00089 -0.00626 -0.00003 -0.00671 1.86096 A7 1.92030 -0.00385 -0.01755 0.01831 -0.00364 1.91666 A8 1.92231 0.00242 0.00975 0.00044 0.00789 1.93020 A9 1.91485 -0.00009 0.00201 -0.01340 -0.00637 1.90847 A10 1.91170 0.00002 0.00186 -0.00317 0.00248 1.91418 A11 1.92708 0.00281 0.01115 -0.00416 0.00584 1.93292 A12 1.86698 -0.00119 -0.00674 0.00138 -0.00612 1.86086 A13 1.91898 -0.00373 -0.01695 0.01844 -0.00290 1.91609 A14 1.92721 0.00275 0.01091 -0.00412 0.00566 1.93287 A15 1.91218 0.00001 0.00176 -0.00330 0.00223 1.91441 A16 1.91506 -0.00012 0.00182 -0.01336 -0.00653 1.90852 A17 1.92247 0.00239 0.00963 0.00045 0.00777 1.93024 A18 1.86736 -0.00118 -0.00672 0.00129 -0.00618 1.86118 A19 1.95332 -0.00067 0.00855 -0.00517 -0.00050 1.95282 A20 1.90835 0.00046 -0.00093 -0.00462 -0.00590 1.90245 A21 1.92174 0.00046 0.00683 -0.00728 0.00168 1.92342 A22 1.88531 -0.00212 -0.01842 0.00749 -0.00748 1.87783 A23 1.92482 0.00269 0.00931 0.01009 0.01812 1.94294 A24 1.86789 -0.00090 -0.00627 -0.00012 -0.00681 1.86108 A25 2.02110 0.01041 0.05808 0.04242 0.07986 2.10095 A26 1.96032 0.00002 0.03621 0.02367 0.02349 1.98381 A27 1.96198 0.00656 0.03738 0.11598 0.12404 2.08602 A28 2.02025 0.01050 0.05848 0.04256 0.08042 2.10067 A29 1.96050 0.00000 0.03622 0.02353 0.02328 1.98378 A30 1.96188 0.00652 0.03720 0.11618 0.12402 2.08591 D1 -0.92848 0.00416 0.02618 0.01914 0.04177 -0.88671 D2 1.18064 0.00327 0.02357 0.02728 0.04758 1.22822 D3 -3.05191 0.00320 0.02231 0.02119 0.04096 -3.01095 D4 1.15974 0.00139 0.00797 0.02211 0.02821 1.18795 D5 -3.01433 0.00049 0.00535 0.03025 0.03403 -2.98030 D6 -0.96369 0.00043 0.00410 0.02416 0.02740 -0.93629 D7 -3.07628 0.00085 0.00387 0.01512 0.01767 -3.05862 D8 -0.96717 -0.00004 0.00126 0.02326 0.02348 -0.94369 D9 1.08347 -0.00010 0.00000 0.01717 0.01686 1.10032 D10 0.85132 -0.01189 -0.08275 -0.13004 -0.21410 0.63722 D11 3.13716 0.00780 0.04358 0.10509 0.14671 -2.99931 D12 -1.25057 -0.01068 -0.07484 -0.12598 -0.20162 -1.45219 D13 1.03526 0.00902 0.05148 0.10915 0.15919 1.19446 D14 2.99716 -0.00987 -0.06193 -0.13571 -0.19906 2.79810 D15 -1.00018 0.00983 0.06440 0.09942 0.16175 -0.83844 D16 0.98210 0.00242 0.01329 0.05022 0.05696 1.03905 D17 3.09771 0.00162 0.01169 0.04294 0.05056 -3.13491 D18 -1.13306 0.00182 0.01100 0.04007 0.04774 -1.08532 D19 -1.13338 0.00185 0.01117 0.04007 0.04790 -1.08548 D20 0.98224 0.00104 0.00957 0.03279 0.04150 1.02374 D21 3.03465 0.00125 0.00887 0.02992 0.03868 3.07333 D22 3.09823 0.00162 0.01170 0.04278 0.05039 -3.13457 D23 -1.06934 0.00081 0.01010 0.03549 0.04400 -1.02534 D24 0.98308 0.00102 0.00941 0.03262 0.04117 1.02425 D25 -0.92950 0.00412 0.02599 0.01919 0.04166 -0.88784 D26 1.15868 0.00136 0.00780 0.02222 0.02817 1.18685 D27 -3.07696 0.00081 0.00364 0.01507 0.01741 -3.05955 D28 -3.05239 0.00318 0.02215 0.02108 0.04070 -3.01169 D29 -0.96421 0.00041 0.00396 0.02410 0.02721 -0.93700 D30 1.08333 -0.00013 -0.00020 0.01696 0.01645 1.09978 D31 1.17947 0.00326 0.02356 0.02726 0.04757 1.22704 D32 -3.01553 0.00050 0.00537 0.03028 0.03408 -2.98146 D33 -0.96800 -0.00005 0.00121 0.02313 0.02332 -0.94468 D34 0.85352 -0.01196 -0.08313 -0.13033 -0.21473 0.63879 D35 3.14015 0.00776 0.04333 0.10482 0.14619 -2.99685 D36 -1.24814 -0.01073 -0.07517 -0.12635 -0.20227 -1.45041 D37 1.03849 0.00899 0.05129 0.10880 0.15865 1.19713 D38 2.99924 -0.00991 -0.06219 -0.13606 -0.19965 2.79959 D39 -0.99732 0.00981 0.06427 0.09908 0.16127 -0.83605 D40 -0.81200 0.01578 0.11324 0.16752 0.29451 -0.51749 D41 -3.09719 -0.00084 -0.01263 -0.02382 -0.03839 -3.13558 D42 -3.09784 -0.00086 -0.01268 -0.02409 -0.03867 -3.13651 D43 0.90016 -0.01748 -0.13855 -0.21544 -0.37157 0.52859 Item Value Threshold Converged? Maximum Force 0.038119 0.000450 NO RMS Force 0.006645 0.000300 NO Maximum Displacement 0.181273 0.001800 NO RMS Displacement 0.043559 0.001200 NO Predicted change in Energy=-3.444492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.003278 0.570010 0.639708 2 6 0 -4.469511 0.548629 0.681847 3 6 0 -3.927355 1.986066 0.647886 4 6 0 -4.462475 2.771629 1.852672 5 6 0 -5.962930 2.654583 1.979743 6 6 0 -6.582738 1.499523 1.679645 7 1 0 -2.822470 1.988348 0.670732 8 1 0 -4.112435 0.037348 1.595710 9 1 0 -4.087756 -0.034165 -0.176053 10 1 0 -6.333171 0.934577 -0.357633 11 1 0 -6.403010 -0.456634 0.749832 12 1 0 -4.013270 2.359025 2.782388 13 1 0 -4.145115 3.830528 1.790251 14 1 0 -6.394059 3.318192 2.741940 15 1 0 -7.675480 1.431827 1.771710 16 1 0 -4.225620 2.474627 -0.298832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534494 0.000000 3 C 2.512915 1.536657 0.000000 4 C 2.948302 2.512492 1.534592 0.000000 5 C 2.478461 2.889615 2.522761 1.510368 0.000000 6 C 1.510377 2.523000 2.890037 2.478651 1.344762 7 H 3.482842 2.187615 1.105123 2.167978 3.466968 8 H 2.184709 1.106370 2.174885 2.768547 3.228271 9 H 2.167883 1.105160 2.187679 3.482617 3.923404 10 H 1.111947 2.168571 2.811521 3.429244 2.925547 11 H 1.107208 2.180273 3.479375 3.924745 3.374318 12 H 3.428088 2.810332 2.168543 1.111935 2.129030 13 H 3.925239 3.479175 2.180471 1.107195 2.173293 14 H 3.482039 3.952006 3.499178 2.195574 1.098724 15 H 2.195545 3.499439 3.952038 3.482101 2.114530 16 H 2.769205 2.175014 1.106313 2.184784 2.870981 6 7 8 9 10 6 C 0.000000 7 H 3.923834 0.000000 8 H 2.871829 2.515153 0.000000 9 H 3.467096 2.531512 1.773376 0.000000 10 H 2.128838 3.806965 3.090669 2.452207 0.000000 11 H 2.173340 4.336411 2.491237 2.529060 1.779557 12 H 2.925227 2.452447 2.609258 3.805953 4.155806 13 H 3.374585 2.529099 3.798306 4.336530 4.217526 14 H 2.114622 4.337584 4.157354 5.007196 3.910586 15 H 1.098701 5.007352 3.830253 4.337589 2.565765 16 H 3.228190 1.773513 3.089082 2.515576 2.610936 11 12 13 14 15 11 H 0.000000 12 H 4.215458 0.000000 13 H 4.955837 1.779618 0.000000 14 H 4.268242 2.567059 2.495185 0.000000 15 H 2.495937 3.910620 4.268206 2.478258 0.000000 16 H 3.799081 3.090692 2.491829 3.828841 4.156454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467442 0.050345 -0.142066 2 6 0 -0.701118 -1.201061 0.306712 3 6 0 0.707545 -1.197404 -0.307267 4 6 0 1.467057 0.057811 0.142787 5 6 0 0.663149 1.315431 -0.088155 6 6 0 -0.670018 1.312252 0.088032 7 1 0 1.271211 -2.096635 0.000890 8 1 0 -0.626482 -1.236857 1.409981 9 1 0 -1.260291 -2.103049 -0.001707 10 1 0 -1.673368 -0.022610 -1.232341 11 1 0 -2.451263 0.097916 0.363646 12 1 0 1.671986 -0.014545 1.233277 13 1 0 2.451177 0.110737 -0.361780 14 1 0 1.230278 2.239886 0.087750 15 1 0 -1.241629 2.233612 -0.089444 16 1 0 0.633343 -1.232702 -1.410525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6658330 4.6201771 2.5635834 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 146.5824004052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000044 -0.005760 0.009346 Ang= 1.26 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) = 0.644286746996E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0003 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 -0.000160009 -0.004075036 0.009591920 2 6 0.001239426 0.000085977 -0.002299322 3 6 0.002093762 -0.001420441 0.000471806 4 6 -0.005220531 0.006152273 -0.006621231 5 6 0.012968719 -0.022041489 0.038764120 6 6 -0.013118742 0.022170966 -0.038678444 7 1 0.000055665 -0.000835343 -0.001221699 8 1 -0.000925446 -0.000432165 -0.000294142 9 1 0.001392072 0.000285931 0.000398991 10 1 -0.001335468 -0.001201963 0.000210783 11 1 0.000130898 0.001158717 0.000583486 12 1 -0.000018647 0.001737865 0.000552717 13 1 -0.001006561 -0.000819733 -0.000091518 14 1 -0.001588881 0.005350845 -0.011525409 15 1 0.005369974 -0.006861798 0.009424405 16 1 0.000123770 0.000745394 0.000733538 ------------------------------------------------------------------- Cartesian Forces: Max 0.038764120 RMS 0.010096119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010358065 RMS 0.002548540 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.02D-02 DEPred=-3.44D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 8.4853D-01 2.5500D+00 Trust test= 8.77D-01 RLast= 8.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.00703 0.00834 0.00906 0.01905 Eigenvalues --- 0.03094 0.03236 0.04285 0.04514 0.05051 Eigenvalues --- 0.05428 0.05988 0.06180 0.07266 0.07981 Eigenvalues --- 0.07988 0.09028 0.09335 0.09350 0.10960 Eigenvalues --- 0.12118 0.13060 0.14591 0.17350 0.17415 Eigenvalues --- 0.22095 0.28874 0.29334 0.29779 0.30325 Eigenvalues --- 0.30837 0.30875 0.31380 0.31385 0.31389 Eigenvalues --- 0.31420 0.31465 0.31466 0.31471 0.31473 Eigenvalues --- 0.31694 0.33071 RFO step: Lambda=-6.52734707D-03 EMin= 6.84034008D-03 Quartic linear search produced a step of 0.93209. Iteration 1 RMS(Cart)= 0.04428862 RMS(Int)= 0.03381056 Iteration 2 RMS(Cart)= 0.01489234 RMS(Int)= 0.01388955 Iteration 3 RMS(Cart)= 0.00092452 RMS(Int)= 0.01387130 Iteration 4 RMS(Cart)= 0.00000969 RMS(Int)= 0.01387129 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.01387129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89977 0.00278 0.00659 0.00211 0.00289 2.90266 R2 2.85420 -0.00400 0.00400 -0.02236 -0.01411 2.84009 R3 2.10128 -0.00019 -0.00565 0.00659 0.00094 2.10221 R4 2.09232 -0.00106 -0.01299 0.00732 -0.00567 2.08665 R5 2.90386 0.00101 0.01216 -0.01301 -0.00351 2.90035 R6 2.09074 -0.00034 -0.01579 0.01403 -0.00176 2.08898 R7 2.08845 0.00002 -0.01631 0.01670 0.00040 2.08885 R8 2.89996 0.00276 0.00641 0.00220 0.00275 2.90271 R9 2.08838 0.00003 -0.01617 0.01663 0.00047 2.08885 R10 2.09063 -0.00033 -0.01572 0.01404 -0.00168 2.08894 R11 2.85418 -0.00402 0.00407 -0.02241 -0.01414 2.84004 R12 2.10125 -0.00019 -0.00559 0.00653 0.00094 2.10219 R13 2.09229 -0.00107 -0.01295 0.00727 -0.00568 2.08662 R14 2.54123 -0.00290 -0.08908 0.11408 0.03187 2.57310 R15 2.07629 -0.00414 -0.01091 -0.00851 -0.01942 2.05687 R16 2.07624 -0.00413 -0.01093 -0.00841 -0.01934 2.05690 A1 1.95319 0.00020 -0.00059 0.00843 0.00662 1.95980 A2 1.90259 0.00027 -0.00545 0.01604 0.00823 1.91082 A3 1.92325 0.00071 0.00165 -0.00207 0.00243 1.92569 A4 1.87755 -0.00087 -0.00697 0.00647 0.00240 1.87996 A5 1.94298 0.00002 0.01680 -0.02807 -0.01360 1.92938 A6 1.86096 -0.00040 -0.00625 0.00002 -0.00640 1.85456 A7 1.91666 -0.00092 -0.00339 0.01322 0.00237 1.91903 A8 1.93020 0.00007 0.00736 -0.01722 -0.01127 1.91893 A9 1.90847 0.00075 -0.00594 0.01657 0.01653 1.92501 A10 1.91418 0.00018 0.00231 -0.00426 0.00304 1.91722 A11 1.93292 0.00029 0.00544 -0.01051 -0.00571 1.92721 A12 1.86086 -0.00034 -0.00570 0.00160 -0.00528 1.85558 A13 1.91609 -0.00089 -0.00270 0.01294 0.00284 1.91893 A14 1.93287 0.00028 0.00527 -0.01032 -0.00567 1.92720 A15 1.91441 0.00017 0.00208 -0.00420 0.00282 1.91722 A16 1.90852 0.00074 -0.00609 0.01668 0.01647 1.92500 A17 1.93024 0.00007 0.00724 -0.01713 -0.01131 1.91894 A18 1.86118 -0.00034 -0.00576 0.00144 -0.00548 1.85570 A19 1.95282 0.00022 -0.00047 0.00854 0.00677 1.95959 A20 1.90245 0.00027 -0.00550 0.01623 0.00843 1.91088 A21 1.92342 0.00071 0.00157 -0.00211 0.00230 1.92572 A22 1.87783 -0.00088 -0.00697 0.00629 0.00221 1.88004 A23 1.94294 0.00001 0.01689 -0.02812 -0.01349 1.92944 A24 1.86108 -0.00040 -0.00635 -0.00001 -0.00654 1.85455 A25 2.10095 0.00244 0.07443 -0.00126 0.03623 2.13719 A26 1.98381 -0.00023 0.02189 0.04363 0.00877 1.99258 A27 2.08602 0.00206 0.11562 0.00367 0.06485 2.15088 A28 2.10067 0.00247 0.07496 -0.00134 0.03662 2.13729 A29 1.98378 -0.00023 0.02170 0.04387 0.00866 1.99244 A30 2.08591 0.00205 0.11560 0.00397 0.06499 2.15090 D1 -0.88671 0.00139 0.03893 0.01390 0.04898 -0.83773 D2 1.22822 0.00106 0.04435 0.00608 0.04704 1.27526 D3 -3.01095 0.00114 0.03817 0.00790 0.04381 -2.96714 D4 1.18795 0.00061 0.02630 0.03753 0.06157 1.24952 D5 -2.98030 0.00028 0.03172 0.02972 0.05963 -2.92068 D6 -0.93629 0.00036 0.02554 0.03153 0.05640 -0.87989 D7 -3.05862 0.00070 0.01647 0.04575 0.06006 -2.99856 D8 -0.94369 0.00036 0.02189 0.03794 0.05812 -0.88557 D9 1.10032 0.00044 0.01571 0.03975 0.05489 1.15522 D10 0.63722 -0.00592 -0.19956 -0.05294 -0.25017 0.38705 D11 -2.99931 0.00332 0.13675 0.04328 0.17029 -2.82902 D12 -1.45219 -0.00581 -0.18793 -0.08186 -0.26592 -1.71811 D13 1.19446 0.00343 0.14838 0.01436 0.15454 1.34900 D14 2.79810 -0.00482 -0.18554 -0.07033 -0.25228 2.54582 D15 -0.83844 0.00441 0.15076 0.02588 0.16818 -0.67025 D16 1.03905 0.00003 0.05309 -0.00191 0.04481 1.08386 D17 -3.13491 0.00055 0.04713 0.02075 0.06360 -3.07131 D18 -1.08532 0.00041 0.04449 0.01376 0.05521 -1.03010 D19 -1.08548 0.00042 0.04465 0.01373 0.05532 -1.03016 D20 1.02374 0.00093 0.03868 0.03640 0.07412 1.09786 D21 3.07333 0.00079 0.03605 0.02940 0.06573 3.13906 D22 -3.13457 0.00055 0.04697 0.02068 0.06334 -3.07122 D23 -1.02534 0.00106 0.04101 0.04335 0.08214 -0.94321 D24 1.02425 0.00092 0.03838 0.03635 0.07375 1.09800 D25 -0.88784 0.00138 0.03883 0.01398 0.04905 -0.83879 D26 1.18685 0.00060 0.02626 0.03757 0.06162 1.24847 D27 -3.05955 0.00068 0.01623 0.04585 0.05998 -2.99957 D28 -3.01169 0.00113 0.03793 0.00788 0.04358 -2.96811 D29 -0.93700 0.00035 0.02536 0.03147 0.05615 -0.88085 D30 1.09978 0.00043 0.01533 0.03974 0.05451 1.15429 D31 1.22704 0.00106 0.04434 0.00614 0.04711 1.27415 D32 -2.98146 0.00028 0.03176 0.02972 0.05968 -2.92178 D33 -0.94468 0.00036 0.02173 0.03800 0.05805 -0.88663 D34 0.63879 -0.00594 -0.20015 -0.05288 -0.25064 0.38815 D35 -2.99685 0.00329 0.13626 0.04251 0.16909 -2.82775 D36 -1.45041 -0.00583 -0.18854 -0.08198 -0.26660 -1.71701 D37 1.19713 0.00340 0.14787 0.01342 0.15314 1.35027 D38 2.79959 -0.00483 -0.18610 -0.07027 -0.25273 2.54685 D39 -0.83605 0.00439 0.15032 0.02512 0.16700 -0.66905 D40 -0.51749 0.00793 0.27451 0.06679 0.35626 -0.16123 D41 -3.13558 -0.00122 -0.03579 -0.04591 -0.08598 3.06163 D42 -3.13651 -0.00121 -0.03604 -0.04504 -0.08525 3.06143 D43 0.52859 -0.01036 -0.34634 -0.15774 -0.52749 0.00111 Item Value Threshold Converged? Maximum Force 0.010358 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.197752 0.001800 NO RMS Displacement 0.049470 0.001200 NO Predicted change in Energy=-1.142992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.013338 0.573403 0.606561 2 6 0 -4.479369 0.553248 0.683374 3 6 0 -3.934725 1.987899 0.656134 4 6 0 -4.442688 2.764575 1.880139 5 6 0 -5.923121 2.603625 2.082821 6 6 0 -6.619777 1.549675 1.574999 7 1 0 -2.829523 1.980574 0.638317 8 1 0 -4.154835 0.046113 1.610460 9 1 0 -4.061214 -0.034009 -0.154551 10 1 0 -6.329650 0.871629 -0.417420 11 1 0 -6.419181 -0.440000 0.772635 12 1 0 -3.932977 2.389793 2.795146 13 1 0 -4.177172 3.832900 1.793986 14 1 0 -6.369328 3.358731 2.727362 15 1 0 -7.676694 1.381774 1.773738 16 1 0 -4.257079 2.494185 -0.272154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536023 0.000000 3 C 2.514734 1.534798 0.000000 4 C 2.981640 2.514669 1.536047 0.000000 5 C 2.511829 2.871745 2.523544 1.502886 0.000000 6 C 1.502913 2.523729 2.871561 2.511735 1.361626 7 H 3.481066 2.182036 1.105370 2.181532 3.470610 8 H 2.177128 1.105440 2.174792 2.746930 3.144969 9 H 2.181521 1.105370 2.182045 3.481029 3.928059 10 H 1.112443 2.176385 2.852059 3.524578 3.068596 11 H 1.104208 2.181142 3.475743 3.924588 3.350569 12 H 3.523788 2.851495 2.176441 1.112433 2.124572 13 H 3.925023 3.475759 2.181173 1.104191 2.154734 14 H 3.518888 3.952286 3.477996 2.186950 1.088448 15 H 2.186896 3.478251 3.952057 3.518843 2.159507 16 H 2.746997 2.174784 1.105422 2.177137 2.886794 6 7 8 9 10 6 C 0.000000 7 H 3.927986 0.000000 8 H 2.887542 2.538435 0.000000 9 H 3.470684 2.490832 1.769307 0.000000 10 H 2.124537 3.820370 3.086032 2.456641 0.000000 11 H 2.154723 4.331612 2.462828 2.566031 1.773307 12 H 3.068135 2.457028 2.635439 3.819944 4.285959 13 H 3.350730 2.565705 3.791298 4.331654 4.276986 14 H 2.159479 4.335164 4.138223 5.014329 4.009602 15 H 1.088467 5.014260 3.770165 4.335255 2.622203 16 H 3.144268 1.769370 3.089944 2.538496 2.636160 11 12 13 14 15 11 H 0.000000 12 H 4.275452 0.000000 13 H 4.932285 1.773277 0.000000 14 H 4.272446 2.622831 2.429316 0.000000 15 H 2.429486 4.009338 4.272596 2.554792 0.000000 16 H 3.791532 3.086142 2.463225 3.769102 4.137257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485261 0.048114 -0.128550 2 6 0 -0.695862 -1.189280 0.324298 3 6 0 0.694986 -1.189606 -0.324659 4 6 0 1.485229 0.046959 0.129065 5 6 0 0.681254 1.311325 0.012138 6 6 0 -0.680152 1.311852 -0.012304 7 1 0 1.243140 -2.112708 -0.061498 8 1 0 -0.596349 -1.191011 1.425248 9 1 0 -1.244697 -2.111833 0.060631 10 1 0 -1.779104 -0.069107 -1.195061 11 1 0 -2.425769 0.133808 0.443618 12 1 0 1.778026 -0.070636 1.195811 13 1 0 2.426310 0.131836 -0.442251 14 1 0 1.278076 2.221491 0.023018 15 1 0 -1.276286 2.222484 -0.023849 16 1 0 0.595482 -1.190505 -1.425593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7055172 4.5390206 2.5507813 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 146.4252178144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000009 -0.006139 0.001482 Ang= 0.72 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) = -0.460872266808E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000104704 0.001534827 0.002105608 2 6 0.000077023 -0.000221228 -0.002131898 3 6 0.001782097 -0.000509245 0.001114392 4 6 -0.002380610 -0.000641262 -0.000843497 5 6 -0.012856942 -0.024780447 -0.006767991 6 6 0.013700460 0.024434023 0.006279617 7 1 -0.000339416 0.000077526 0.000141535 8 1 -0.000035778 -0.000439594 0.000397878 9 1 -0.000274938 0.000163823 0.000197277 10 1 -0.000223166 -0.000980009 0.000081576 11 1 0.000022166 -0.001088120 0.000314435 12 1 0.000379608 0.000917102 -0.000167129 13 1 0.000348260 0.000949730 -0.000522678 14 1 -0.002089172 -0.002943907 -0.001370838 15 1 0.001865885 0.003035865 0.001507715 16 1 -0.000080181 0.000490916 -0.000336000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024780447 RMS 0.005964634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031056573 RMS 0.003513584 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= -1.11D-02 DEPred=-1.14D-02 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1220D+00 Trust test= 9.67D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00579 0.00671 0.00841 0.01724 Eigenvalues --- 0.03046 0.03157 0.04221 0.04440 0.05050 Eigenvalues --- 0.05405 0.05897 0.06150 0.07339 0.08019 Eigenvalues --- 0.08025 0.09263 0.09439 0.09442 0.11691 Eigenvalues --- 0.12159 0.14011 0.15962 0.18137 0.18385 Eigenvalues --- 0.21973 0.28527 0.29239 0.29716 0.30538 Eigenvalues --- 0.30837 0.30872 0.31385 0.31389 0.31392 Eigenvalues --- 0.31419 0.31466 0.31466 0.31471 0.31473 Eigenvalues --- 0.31764 0.36452 RFO step: Lambda=-3.97626004D-03 EMin= 5.73424256D-03 Quartic linear search produced a step of 0.03312. Iteration 1 RMS(Cart)= 0.02214331 RMS(Int)= 0.00079315 Iteration 2 RMS(Cart)= 0.00083339 RMS(Int)= 0.00039633 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00039633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90266 -0.00045 0.00010 0.00053 0.00049 2.90316 R2 2.84009 0.00015 -0.00047 -0.00259 -0.00300 2.83710 R3 2.10221 -0.00027 0.00003 -0.00093 -0.00090 2.10132 R4 2.08665 0.00104 -0.00019 -0.00012 -0.00031 2.08634 R5 2.90035 -0.00056 -0.00012 0.00071 0.00066 2.90101 R6 2.08898 0.00052 -0.00006 -0.00144 -0.00150 2.08748 R7 2.08885 -0.00034 0.00001 -0.00372 -0.00371 2.08514 R8 2.90271 -0.00047 0.00009 0.00044 0.00040 2.90310 R9 2.08885 -0.00034 0.00002 -0.00368 -0.00367 2.08518 R10 2.08894 0.00053 -0.00006 -0.00139 -0.00145 2.08750 R11 2.84004 0.00016 -0.00047 -0.00250 -0.00291 2.83713 R12 2.10219 -0.00027 0.00003 -0.00090 -0.00087 2.10132 R13 2.08662 0.00104 -0.00019 -0.00009 -0.00028 2.08634 R14 2.57310 -0.03106 0.00106 -0.09650 -0.09536 2.47774 R15 2.05687 -0.00200 -0.00064 -0.01065 -0.01129 2.04558 R16 2.05690 -0.00200 -0.00064 -0.01065 -0.01129 2.04561 A1 1.95980 -0.00082 0.00022 0.00149 0.00103 1.96083 A2 1.91082 0.00016 0.00027 0.00075 0.00117 1.91199 A3 1.92569 0.00008 0.00008 -0.00327 -0.00297 1.92272 A4 1.87996 0.00041 0.00008 0.00449 0.00492 1.88487 A5 1.92938 0.00049 -0.00045 0.00065 0.00027 1.92964 A6 1.85456 -0.00029 -0.00021 -0.00423 -0.00453 1.85003 A7 1.91903 -0.00283 0.00008 -0.00271 -0.00274 1.91629 A8 1.91893 0.00019 -0.00037 -0.00644 -0.00708 1.91185 A9 1.92501 0.00127 0.00055 0.00557 0.00643 1.93144 A10 1.91722 0.00082 0.00010 -0.00104 -0.00077 1.91644 A11 1.92721 0.00111 -0.00019 0.00501 0.00467 1.93187 A12 1.85558 -0.00045 -0.00017 -0.00036 -0.00053 1.85506 A13 1.91893 -0.00283 0.00009 -0.00255 -0.00256 1.91637 A14 1.92720 0.00112 -0.00019 0.00502 0.00468 1.93188 A15 1.91722 0.00082 0.00009 -0.00111 -0.00085 1.91637 A16 1.92500 0.00127 0.00055 0.00557 0.00643 1.93143 A17 1.91894 0.00019 -0.00037 -0.00647 -0.00711 1.91182 A18 1.85570 -0.00045 -0.00018 -0.00045 -0.00063 1.85508 A19 1.95959 -0.00081 0.00022 0.00156 0.00110 1.96069 A20 1.91088 0.00015 0.00028 0.00073 0.00116 1.91204 A21 1.92572 0.00008 0.00008 -0.00329 -0.00300 1.92272 A22 1.88004 0.00041 0.00007 0.00442 0.00485 1.88489 A23 1.92944 0.00049 -0.00045 0.00072 0.00034 1.92978 A24 1.85455 -0.00028 -0.00022 -0.00427 -0.00458 1.84997 A25 2.13719 0.00347 0.00120 0.01683 0.01646 2.15364 A26 1.99258 0.00169 0.00029 -0.00320 -0.00411 1.98847 A27 2.15088 -0.00510 0.00215 -0.01098 -0.01003 2.14084 A28 2.13729 0.00347 0.00121 0.01697 0.01660 2.15389 A29 1.99244 0.00170 0.00029 -0.00327 -0.00420 1.98825 A30 2.15090 -0.00510 0.00215 -0.01101 -0.01007 2.14083 D1 -0.83773 0.00055 0.00162 0.02850 0.02985 -0.80788 D2 1.27526 -0.00013 0.00156 0.02133 0.02265 1.29791 D3 -2.96714 0.00019 0.00145 0.02035 0.02155 -2.94559 D4 1.24952 0.00065 0.00204 0.03559 0.03749 1.28701 D5 -2.92068 -0.00003 0.00197 0.02842 0.03029 -2.89038 D6 -0.87989 0.00029 0.00187 0.02744 0.02920 -0.85069 D7 -2.99856 0.00044 0.00199 0.02900 0.03096 -2.96760 D8 -0.88557 -0.00024 0.00192 0.02183 0.02376 -0.86181 D9 1.15522 0.00008 0.00182 0.02085 0.02267 1.17788 D10 0.38705 -0.00073 -0.00829 -0.05905 -0.06732 0.31974 D11 -2.82902 0.00000 0.00564 -0.02060 -0.01491 -2.84393 D12 -1.71811 -0.00070 -0.00881 -0.06389 -0.07271 -1.79082 D13 1.34900 0.00003 0.00512 -0.02544 -0.02030 1.32870 D14 2.54582 -0.00085 -0.00835 -0.06174 -0.07024 2.47559 D15 -0.67025 -0.00012 0.00557 -0.02329 -0.01783 -0.68808 D16 1.08386 -0.00140 0.00148 -0.01846 -0.01753 1.06633 D17 -3.07131 -0.00095 0.00211 -0.00985 -0.00806 -3.07937 D18 -1.03010 -0.00035 0.00183 -0.00808 -0.00655 -1.03666 D19 -1.03016 -0.00035 0.00183 -0.00806 -0.00653 -1.03668 D20 1.09786 0.00010 0.00245 0.00055 0.00295 1.10080 D21 3.13906 0.00070 0.00218 0.00232 0.00446 -3.13967 D22 -3.07122 -0.00095 0.00210 -0.00998 -0.00819 -3.07941 D23 -0.94321 -0.00050 0.00272 -0.00137 0.00128 -0.94192 D24 1.09800 0.00010 0.00244 0.00040 0.00279 1.10079 D25 -0.83879 0.00055 0.00162 0.02872 0.03007 -0.80872 D26 1.24847 0.00065 0.00204 0.03576 0.03767 1.28614 D27 -2.99957 0.00044 0.00199 0.02910 0.03106 -2.96851 D28 -2.96811 0.00019 0.00144 0.02044 0.02164 -2.94647 D29 -0.88085 0.00029 0.00186 0.02749 0.02923 -0.85162 D30 1.15429 0.00008 0.00181 0.02082 0.02263 1.17692 D31 1.27415 -0.00013 0.00156 0.02154 0.02287 1.29702 D32 -2.92178 -0.00003 0.00198 0.02859 0.03046 -2.89131 D33 -0.88663 -0.00024 0.00192 0.02193 0.02386 -0.86277 D34 0.38815 -0.00073 -0.00830 -0.05936 -0.06764 0.32052 D35 -2.82775 0.00000 0.00560 -0.02125 -0.01559 -2.84335 D36 -1.71701 -0.00070 -0.00883 -0.06417 -0.07301 -1.79002 D37 1.35027 0.00003 0.00507 -0.02606 -0.02097 1.32930 D38 2.54685 -0.00085 -0.00837 -0.06198 -0.07049 2.47637 D39 -0.66905 -0.00012 0.00553 -0.02386 -0.01844 -0.68749 D40 -0.16123 0.00171 0.01180 0.07963 0.09172 -0.06952 D41 3.06163 0.00058 -0.00285 0.03719 0.03442 3.09605 D42 3.06143 0.00058 -0.00282 0.03756 0.03482 3.09625 D43 0.00111 -0.00055 -0.01747 -0.00487 -0.02247 -0.02137 Item Value Threshold Converged? Maximum Force 0.031057 0.000450 NO RMS Force 0.003514 0.000300 NO Maximum Displacement 0.100772 0.001800 NO RMS Displacement 0.022431 0.001200 NO Predicted change in Energy=-2.077022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.012487 0.581370 0.610794 2 6 0 -4.477939 0.552370 0.677819 3 6 0 -3.929497 1.986069 0.658033 4 6 0 -4.449897 2.759198 1.879319 5 6 0 -5.923798 2.566984 2.090771 6 6 0 -6.606527 1.581438 1.559984 7 1 0 -2.826203 1.981202 0.641458 8 1 0 -4.158131 0.042069 1.603864 9 1 0 -4.062711 -0.035410 -0.158606 10 1 0 -6.334928 0.851176 -0.418629 11 1 0 -6.420933 -0.426103 0.803367 12 1 0 -3.923067 2.408795 2.793732 13 1 0 -4.208743 3.832140 1.781572 14 1 0 -6.373967 3.305404 2.741792 15 1 0 -7.660844 1.430459 1.753393 16 1 0 -4.250999 2.496953 -0.267115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536284 0.000000 3 C 2.512819 1.535146 0.000000 4 C 2.965431 2.512864 1.536257 0.000000 5 C 2.478076 2.854052 2.523378 1.501347 0.000000 6 C 1.501327 2.523507 2.853722 2.477932 1.311165 7 H 3.480355 2.184288 1.103429 2.184939 3.469689 8 H 2.171560 1.104647 2.173938 2.746597 3.119272 9 H 2.184953 1.103406 2.184267 3.480358 3.910984 10 H 1.111969 2.177129 2.869370 3.531920 3.067591 11 H 1.104045 2.179081 3.470872 3.897281 3.295925 12 H 3.531342 2.869022 2.177142 1.111972 2.126523 13 H 3.897656 3.470970 2.179059 1.104044 2.153517 14 H 3.477382 3.928627 3.472482 2.178130 1.082472 15 H 2.177973 3.472576 3.928290 3.477296 2.103055 16 H 2.746456 2.173892 1.104656 2.171523 2.891849 6 7 8 9 10 6 C 0.000000 7 H 3.910799 0.000000 8 H 2.892444 2.541750 0.000000 9 H 3.469691 2.497154 1.766751 0.000000 10 H 2.126490 3.835609 3.079542 2.452879 0.000000 11 H 2.153402 4.329366 2.445456 2.576673 1.769778 12 H 3.067182 2.453208 2.659405 3.835354 4.308424 13 H 3.296078 2.576286 3.794573 4.329384 4.271732 14 H 2.103048 4.330305 4.105383 4.991519 4.001628 15 H 1.082491 4.991339 3.770807 4.330251 2.609847 16 H 3.118489 1.766790 3.087984 2.541671 2.659756 11 12 13 14 15 11 H 0.000000 12 H 4.270542 0.000000 13 H 4.897275 1.769743 0.000000 14 H 4.205217 2.610271 2.426452 0.000000 15 H 2.426263 4.001303 4.205457 2.479598 0.000000 16 H 3.794576 3.079626 2.445737 3.770161 4.104498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477638 0.054355 -0.122092 2 6 0 -0.696861 -1.191282 0.323941 3 6 0 0.694768 -1.192270 -0.324165 4 6 0 1.477693 0.051779 0.122441 5 6 0 0.655851 1.305147 0.034762 6 6 0 -0.653460 1.306200 -0.034926 7 1 0 1.245122 -2.112698 -0.064400 8 1 0 -0.597355 -1.190665 1.424096 9 1 0 -1.248745 -2.110621 0.063663 10 1 0 -1.803910 -0.069314 -1.177898 11 1 0 -2.402443 0.156832 0.472171 12 1 0 1.803038 -0.072538 1.178461 13 1 0 2.403115 0.152437 -0.471171 14 1 0 1.240461 2.215931 0.055992 15 1 0 -1.236590 2.217949 -0.056348 16 1 0 0.595184 -1.190886 -1.424323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7191944 4.6068050 2.5747985 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 146.8417858181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000780 0.000243 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.495852757092E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.000645772 -0.001240384 -0.002981537 2 6 -0.000068126 0.000534203 -0.000923493 3 6 0.000427895 -0.000667506 0.000722656 4 6 0.003160670 -0.000238804 0.000848549 5 6 0.019201523 0.025550829 0.013456301 6 6 -0.016954034 -0.026447721 -0.014712575 7 1 0.000255684 -0.000057863 0.000543268 8 1 0.000661021 -0.000695989 0.000856070 9 1 -0.000289927 0.000065730 -0.000530556 10 1 -0.000114688 -0.000695500 -0.000068366 11 1 -0.000239284 -0.001263660 0.000574583 12 1 0.000379030 0.000590086 -0.000082187 13 1 0.000137454 0.001299413 -0.000521722 14 1 -0.002503370 0.002451655 0.003195273 15 1 -0.004659244 0.000357406 0.000824998 16 1 -0.000040376 0.000458105 -0.001201260 ------------------------------------------------------------------- Cartesian Forces: Max 0.026447721 RMS 0.007193621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036272640 RMS 0.004091144 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.50D-04 DEPred=-2.08D-03 R= 1.68D-01 Trust test= 1.68D-01 RLast= 2.61D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.00567 0.00658 0.00830 0.01735 Eigenvalues --- 0.03034 0.03144 0.04201 0.04401 0.05070 Eigenvalues --- 0.05414 0.05883 0.06152 0.07334 0.07996 Eigenvalues --- 0.08005 0.09328 0.09441 0.09460 0.11716 Eigenvalues --- 0.12157 0.14582 0.15997 0.18455 0.18685 Eigenvalues --- 0.21973 0.29168 0.29302 0.29813 0.30718 Eigenvalues --- 0.30837 0.31004 0.31385 0.31389 0.31395 Eigenvalues --- 0.31430 0.31454 0.31466 0.31470 0.31471 Eigenvalues --- 0.31806 0.72225 RFO step: Lambda=-1.12722336D-03 EMin= 5.38147832D-03 Quartic linear search produced a step of -0.44319. Iteration 1 RMS(Cart)= 0.02371044 RMS(Int)= 0.00045883 Iteration 2 RMS(Cart)= 0.00053303 RMS(Int)= 0.00014880 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90316 0.00235 -0.00022 0.00195 0.00190 2.90505 R2 2.83710 0.00237 0.00133 0.00411 0.00536 2.84246 R3 2.10132 -0.00007 0.00040 -0.00009 0.00031 2.10162 R4 2.08634 0.00134 0.00014 0.00492 0.00506 2.09140 R5 2.90101 0.00292 -0.00029 0.00282 0.00250 2.90351 R6 2.08748 0.00123 0.00066 0.00393 0.00459 2.09207 R7 2.08514 0.00026 0.00164 0.00054 0.00219 2.08733 R8 2.90310 0.00235 -0.00018 0.00197 0.00196 2.90506 R9 2.08518 0.00025 0.00163 0.00052 0.00215 2.08733 R10 2.08750 0.00123 0.00064 0.00394 0.00458 2.09208 R11 2.83713 0.00235 0.00129 0.00415 0.00536 2.84250 R12 2.10132 -0.00007 0.00039 -0.00009 0.00030 2.10162 R13 2.08634 0.00134 0.00012 0.00493 0.00505 2.09139 R14 2.47774 0.03627 0.04226 0.00845 0.05056 2.52830 R15 2.04558 0.00464 0.00500 0.00404 0.00904 2.05462 R16 2.04561 0.00464 0.00501 0.00403 0.00904 2.05465 A1 1.96083 0.00013 -0.00046 0.00233 0.00186 1.96269 A2 1.91199 -0.00027 -0.00052 0.00030 -0.00015 1.91184 A3 1.92272 0.00003 0.00132 -0.00346 -0.00221 1.92051 A4 1.88487 -0.00003 -0.00218 0.00553 0.00320 1.88808 A5 1.92964 0.00018 -0.00012 -0.00166 -0.00161 1.92803 A6 1.85003 -0.00005 0.00201 -0.00316 -0.00115 1.84887 A7 1.91629 0.00382 0.00121 0.00815 0.00920 1.92549 A8 1.91185 -0.00016 0.00314 -0.00313 0.00022 1.91207 A9 1.93144 -0.00218 -0.00285 -0.00268 -0.00565 1.92579 A10 1.91644 -0.00153 0.00034 -0.00197 -0.00174 1.91470 A11 1.93187 -0.00075 -0.00207 -0.00030 -0.00214 1.92974 A12 1.85506 0.00066 0.00023 -0.00048 -0.00028 1.85477 A13 1.91637 0.00380 0.00114 0.00812 0.00910 1.92546 A14 1.93188 -0.00074 -0.00208 -0.00026 -0.00211 1.92977 A15 1.91637 -0.00153 0.00038 -0.00196 -0.00170 1.91467 A16 1.93143 -0.00218 -0.00285 -0.00265 -0.00561 1.92581 A17 1.91182 -0.00015 0.00315 -0.00313 0.00024 1.91206 A18 1.85508 0.00065 0.00028 -0.00054 -0.00030 1.85477 A19 1.96069 0.00013 -0.00049 0.00245 0.00194 1.96263 A20 1.91204 -0.00027 -0.00052 0.00027 -0.00018 1.91186 A21 1.92272 0.00003 0.00133 -0.00346 -0.00220 1.92052 A22 1.88489 -0.00004 -0.00215 0.00547 0.00317 1.88806 A23 1.92978 0.00018 -0.00015 -0.00168 -0.00167 1.92812 A24 1.84997 -0.00005 0.00203 -0.00316 -0.00113 1.84883 A25 2.15364 -0.00329 -0.00729 0.00509 -0.00246 2.15118 A26 1.98847 0.00244 0.00182 0.01407 0.01628 2.00475 A27 2.14084 0.00085 0.00445 -0.01849 -0.01366 2.12719 A28 2.15389 -0.00332 -0.00736 0.00498 -0.00264 2.15125 A29 1.98825 0.00246 0.00186 0.01418 0.01643 2.00467 A30 2.14083 0.00085 0.00446 -0.01848 -0.01363 2.12720 D1 -0.80788 0.00042 -0.01323 0.03330 0.02036 -0.78752 D2 1.29791 0.00082 -0.01004 0.03401 0.02415 1.32206 D3 -2.94559 0.00024 -0.00955 0.02996 0.02063 -2.92496 D4 1.28701 0.00027 -0.01661 0.04200 0.02551 1.31252 D5 -2.89038 0.00067 -0.01343 0.04270 0.02930 -2.86109 D6 -0.85069 0.00010 -0.01294 0.03865 0.02577 -0.82492 D7 -2.96760 0.00007 -0.01372 0.03634 0.02276 -2.94484 D8 -0.86181 0.00047 -0.01053 0.03705 0.02654 -0.83526 D9 1.17788 -0.00011 -0.01005 0.03300 0.02302 1.20090 D10 0.31974 -0.00046 0.02983 -0.08751 -0.05761 0.26213 D11 -2.84393 -0.00070 0.00661 -0.05411 -0.04746 -2.89139 D12 -1.79082 -0.00017 0.03222 -0.09308 -0.06076 -1.85157 D13 1.32870 -0.00041 0.00900 -0.05968 -0.05061 1.27809 D14 2.47559 -0.00020 0.03113 -0.09156 -0.06033 2.41526 D15 -0.68808 -0.00043 0.00790 -0.05816 -0.05018 -0.73826 D16 1.06633 0.00175 0.00777 -0.00903 -0.00098 1.06534 D17 -3.07937 0.00108 0.00357 -0.00704 -0.00332 -3.08269 D18 -1.03666 0.00051 0.00290 -0.00905 -0.00596 -1.04262 D19 -1.03668 0.00051 0.00289 -0.00906 -0.00598 -1.04267 D20 1.10080 -0.00016 -0.00131 -0.00707 -0.00832 1.09249 D21 -3.13967 -0.00074 -0.00197 -0.00907 -0.01096 3.13256 D22 -3.07941 0.00108 0.00363 -0.00710 -0.00331 -3.08272 D23 -0.94192 0.00041 -0.00057 -0.00511 -0.00564 -0.94757 D24 1.10079 -0.00016 -0.00124 -0.00711 -0.00829 1.09250 D25 -0.80872 0.00043 -0.01333 0.03387 0.02082 -0.78790 D26 1.28614 0.00028 -0.01669 0.04252 0.02596 1.31209 D27 -2.96851 0.00008 -0.01377 0.03685 0.02322 -2.94529 D28 -2.94647 0.00025 -0.00959 0.03046 0.02109 -2.92538 D29 -0.85162 0.00010 -0.01296 0.03912 0.02623 -0.82539 D30 1.17692 -0.00010 -0.01003 0.03345 0.02349 1.20041 D31 1.29702 0.00082 -0.01014 0.03457 0.02461 1.32163 D32 -2.89131 0.00067 -0.01350 0.04322 0.02975 -2.86157 D33 -0.86277 0.00048 -0.01057 0.03755 0.02700 -0.83577 D34 0.32052 -0.00046 0.02998 -0.08804 -0.05799 0.26252 D35 -2.84335 -0.00069 0.00691 -0.05458 -0.04762 -2.89097 D36 -1.79002 -0.00017 0.03236 -0.09358 -0.06113 -1.85115 D37 1.32930 -0.00041 0.00929 -0.06013 -0.05076 1.27854 D38 2.47637 -0.00019 0.03124 -0.09202 -0.06068 2.41569 D39 -0.68749 -0.00043 0.00817 -0.05856 -0.05031 -0.73781 D40 -0.06952 -0.00052 -0.04065 0.11851 0.07783 0.00831 D41 3.09605 -0.00028 -0.01526 0.08181 0.06661 -3.12053 D42 3.09625 -0.00028 -0.01543 0.08175 0.06637 -3.12056 D43 -0.02137 -0.00003 0.00996 0.04505 0.05514 0.03378 Item Value Threshold Converged? Maximum Force 0.036273 0.000450 NO RMS Force 0.004091 0.000300 NO Maximum Displacement 0.109921 0.001800 NO RMS Displacement 0.023726 0.001200 NO Predicted change in Energy=-1.206585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.015912 0.570787 0.607215 2 6 0 -4.480242 0.552513 0.675305 3 6 0 -3.928366 1.986379 0.661244 4 6 0 -4.442790 2.768403 1.880699 5 6 0 -5.914917 2.565733 2.113797 6 6 0 -6.620310 1.584387 1.539857 7 1 0 -2.823906 1.976990 0.649149 8 1 0 -4.156456 0.036984 1.599974 9 1 0 -4.065560 -0.031120 -0.165811 10 1 0 -6.339456 0.815720 -0.428238 11 1 0 -6.416952 -0.438513 0.820078 12 1 0 -3.898340 2.436791 2.791984 13 1 0 -4.213812 3.844968 1.764945 14 1 0 -6.371042 3.275142 2.799960 15 1 0 -7.688218 1.470097 1.709191 16 1 0 -4.244392 2.498852 -0.267803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537288 0.000000 3 C 2.522829 1.536469 0.000000 4 C 2.987640 2.522806 1.537291 0.000000 5 C 2.501959 2.860177 2.528230 1.504184 0.000000 6 C 1.504162 2.528262 2.860091 2.501932 1.337918 7 H 3.488276 2.184781 1.104566 2.182621 3.470758 8 H 2.174418 1.107077 2.175633 2.760696 3.122622 9 H 2.182598 1.104565 2.184753 3.488242 3.919232 10 H 1.112131 2.178018 2.893228 3.569525 3.115240 11 H 1.106720 2.180353 3.478274 3.912359 3.309266 12 H 3.569215 2.892999 2.178032 1.112129 2.131466 13 H 3.912565 3.478299 2.180364 1.106716 2.156825 14 H 3.499684 3.937257 3.493091 2.195446 1.087258 15 H 2.195385 3.493135 3.937159 3.499688 2.123375 16 H 2.760685 2.175619 1.107081 2.174415 2.909836 6 7 8 9 10 6 C 0.000000 7 H 3.919207 0.000000 8 H 2.910094 2.538381 0.000000 9 H 3.470722 2.497673 1.769434 0.000000 10 H 2.131461 3.855957 3.079864 2.440616 0.000000 11 H 2.156748 4.332880 2.438069 2.582051 1.771270 12 H 3.115050 2.440812 2.691947 3.855787 4.353935 13 H 3.309399 2.581895 3.811987 4.332880 4.301716 14 H 2.123357 4.346649 4.102441 5.004239 4.058450 15 H 1.087273 5.004214 3.813015 4.346600 2.610741 16 H 3.122318 1.769440 3.091459 2.538334 2.692206 11 12 13 14 15 11 H 0.000000 12 H 4.301069 0.000000 13 H 4.908646 1.771241 0.000000 14 H 4.208714 2.610968 2.459593 0.000000 15 H 2.459559 4.058338 4.208873 2.486547 0.000000 16 H 3.812036 3.079918 2.438243 3.812668 4.102046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489567 0.050651 -0.112594 2 6 0 -0.696248 -1.191338 0.324856 3 6 0 0.696038 -1.191402 -0.324972 4 6 0 1.489561 0.050356 0.112773 5 6 0 0.667010 1.308282 0.052760 6 6 0 -0.666736 1.308380 -0.052833 7 1 0 1.247138 -2.111736 -0.061645 8 1 0 -0.593685 -1.196202 1.427161 9 1 0 -1.247508 -2.111503 0.061278 10 1 0 -1.843253 -0.083215 -1.158454 11 1 0 -2.401624 0.155137 0.505520 12 1 0 1.842841 -0.083602 1.158756 13 1 0 2.401884 0.154581 -0.504985 14 1 0 1.238273 2.231374 0.113511 15 1 0 -1.237862 2.231559 -0.113805 16 1 0 0.593447 -1.195958 -1.427280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7058560 4.5435512 2.5511927 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 146.4539681885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000013 -0.001725 -0.000388 Ang= 0.20 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) = -0.605310780992E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.000829257 0.002469748 -0.001172545 2 6 -0.000056570 0.000761937 0.000059461 3 6 -0.000475721 -0.000552087 0.000239680 4 6 -0.000726129 -0.001867771 0.002044010 5 6 0.001264689 -0.000193882 -0.002143835 6 6 0.002186972 -0.001151285 0.000203143 7 1 -0.000257081 -0.000194031 0.000309196 8 1 0.000140180 0.000047568 -0.000112639 9 1 -0.000224991 0.000379297 -0.000038143 10 1 0.000000188 -0.000588106 0.000314927 11 1 0.000011683 0.000217028 0.000629015 12 1 0.000073382 0.000558527 -0.000355125 13 1 -0.000598652 0.000009499 -0.000304569 14 1 -0.000411496 0.000498821 -0.000260670 15 1 -0.000210863 -0.000250375 0.000616135 16 1 0.000113667 -0.000144888 -0.000028041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469748 RMS 0.000830845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919118 RMS 0.000436136 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 Update second derivatives using D2CorX and points 4 5 6 DE= -1.09D-03 DEPred=-1.21D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.4000D+00 7.9070D-01 Trust test= 9.07D-01 RLast= 2.64D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00567 0.00647 0.00847 0.01661 Eigenvalues --- 0.03121 0.03186 0.04187 0.04403 0.05054 Eigenvalues --- 0.05391 0.05869 0.06109 0.07398 0.08079 Eigenvalues --- 0.08093 0.09375 0.09466 0.09494 0.11743 Eigenvalues --- 0.12202 0.14252 0.15999 0.18613 0.18879 Eigenvalues --- 0.21978 0.29162 0.29275 0.29844 0.30584 Eigenvalues --- 0.30837 0.31329 0.31385 0.31389 0.31421 Eigenvalues --- 0.31454 0.31466 0.31470 0.31471 0.31753 Eigenvalues --- 0.32539 0.75257 RFO step: Lambda=-2.21882468D-04 EMin= 5.32251650D-03 Quartic linear search produced a step of -0.08812. Iteration 1 RMS(Cart)= 0.01464733 RMS(Int)= 0.00012949 Iteration 2 RMS(Cart)= 0.00016143 RMS(Int)= 0.00002603 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90505 -0.00034 -0.00017 0.00009 -0.00007 2.90498 R2 2.84246 -0.00190 -0.00047 -0.00401 -0.00449 2.83796 R3 2.10162 -0.00042 -0.00003 -0.00116 -0.00119 2.10043 R4 2.09140 -0.00008 -0.00045 0.00105 0.00061 2.09201 R5 2.90351 -0.00140 -0.00022 -0.00215 -0.00234 2.90116 R6 2.09207 -0.00008 -0.00040 0.00083 0.00043 2.09250 R7 2.08733 -0.00026 -0.00019 -0.00042 -0.00062 2.08671 R8 2.90506 -0.00035 -0.00017 0.00009 -0.00008 2.90498 R9 2.08733 -0.00026 -0.00019 -0.00044 -0.00063 2.08670 R10 2.09208 -0.00008 -0.00040 0.00083 0.00043 2.09251 R11 2.84250 -0.00192 -0.00047 -0.00405 -0.00454 2.83796 R12 2.10162 -0.00042 -0.00003 -0.00116 -0.00119 2.10043 R13 2.09139 -0.00008 -0.00044 0.00105 0.00061 2.09200 R14 2.52830 -0.00123 -0.00445 0.00451 0.00004 2.52834 R15 2.05462 0.00033 -0.00080 0.00290 0.00210 2.05672 R16 2.05465 0.00033 -0.00080 0.00289 0.00209 2.05674 A1 1.96269 -0.00043 -0.00016 -0.00068 -0.00094 1.96175 A2 1.91184 0.00036 0.00001 0.00631 0.00631 1.91815 A3 1.92051 0.00000 0.00019 -0.00561 -0.00541 1.91509 A4 1.88808 0.00031 -0.00028 0.00725 0.00696 1.89504 A5 1.92803 -0.00015 0.00014 -0.00699 -0.00685 1.92118 A6 1.84887 -0.00004 0.00010 0.00017 0.00029 1.84916 A7 1.92549 0.00004 -0.00081 0.00640 0.00555 1.93105 A8 1.91207 0.00010 -0.00002 -0.00069 -0.00069 1.91138 A9 1.92579 -0.00006 0.00050 -0.00216 -0.00165 1.92414 A10 1.91470 -0.00022 0.00015 -0.00243 -0.00226 1.91243 A11 1.92974 0.00007 0.00019 -0.00167 -0.00147 1.92826 A12 1.85477 0.00008 0.00003 0.00025 0.00027 1.85504 A13 1.92546 0.00004 -0.00080 0.00639 0.00555 1.93101 A14 1.92977 0.00007 0.00019 -0.00169 -0.00149 1.92828 A15 1.91467 -0.00022 0.00015 -0.00239 -0.00223 1.91244 A16 1.92581 -0.00006 0.00049 -0.00217 -0.00166 1.92415 A17 1.91206 0.00010 -0.00002 -0.00068 -0.00068 1.91138 A18 1.85477 0.00008 0.00003 0.00025 0.00026 1.85504 A19 1.96263 -0.00042 -0.00017 -0.00066 -0.00092 1.96171 A20 1.91186 0.00035 0.00002 0.00630 0.00630 1.91816 A21 1.92052 0.00000 0.00019 -0.00560 -0.00541 1.91512 A22 1.88806 0.00031 -0.00028 0.00725 0.00697 1.89503 A23 1.92812 -0.00016 0.00015 -0.00705 -0.00691 1.92121 A24 1.84883 -0.00004 0.00010 0.00020 0.00032 1.84915 A25 2.15118 0.00039 0.00022 0.00150 0.00162 2.15280 A26 2.00475 -0.00003 -0.00143 0.00420 0.00281 2.00757 A27 2.12719 -0.00036 0.00120 -0.00567 -0.00442 2.12277 A28 2.15125 0.00038 0.00023 0.00144 0.00158 2.15283 A29 2.00467 -0.00002 -0.00145 0.00427 0.00287 2.00755 A30 2.12720 -0.00037 0.00120 -0.00569 -0.00444 2.12276 D1 -0.78752 -0.00004 -0.00179 0.00637 0.00459 -0.78293 D2 1.32206 -0.00023 -0.00213 0.00698 0.00486 1.32692 D3 -2.92496 -0.00011 -0.00182 0.00562 0.00382 -2.92115 D4 1.31252 0.00031 -0.00225 0.01942 0.01717 1.32969 D5 -2.86109 0.00012 -0.00258 0.02003 0.01744 -2.84364 D6 -0.82492 0.00024 -0.00227 0.01866 0.01640 -0.80852 D7 -2.94484 0.00046 -0.00201 0.02006 0.01805 -2.92679 D8 -0.83526 0.00028 -0.00234 0.02067 0.01832 -0.81694 D9 1.20090 0.00039 -0.00203 0.01931 0.01727 1.21818 D10 0.26213 0.00044 0.00508 0.01817 0.02322 0.28535 D11 -2.89139 0.00027 0.00418 0.02063 0.02477 -2.86662 D12 -1.85157 0.00006 0.00535 0.00575 0.01110 -1.84048 D13 1.27809 -0.00012 0.00446 0.00821 0.01265 1.29074 D14 2.41526 0.00002 0.00532 0.00521 0.01053 2.42579 D15 -0.73826 -0.00016 0.00442 0.00767 0.01208 -0.72618 D16 1.06534 -0.00006 0.00009 -0.01617 -0.01609 1.04926 D17 -3.08269 -0.00006 0.00029 -0.01572 -0.01544 -3.09812 D18 -1.04262 -0.00006 0.00053 -0.01786 -0.01733 -1.05995 D19 -1.04267 -0.00006 0.00053 -0.01783 -0.01730 -1.05997 D20 1.09249 -0.00007 0.00073 -0.01739 -0.01665 1.07584 D21 3.13256 -0.00007 0.00097 -0.01952 -0.01855 3.11401 D22 -3.08272 -0.00006 0.00029 -0.01569 -0.01540 -3.09813 D23 -0.94757 -0.00007 0.00050 -0.01524 -0.01475 -0.96232 D24 1.09250 -0.00007 0.00073 -0.01738 -0.01665 1.07585 D25 -0.78790 -0.00005 -0.00183 0.00651 0.00469 -0.78321 D26 1.31209 0.00031 -0.00229 0.01957 0.01729 1.32938 D27 -2.94529 0.00046 -0.00205 0.02025 0.01820 -2.92710 D28 -2.92538 -0.00011 -0.00186 0.00579 0.00395 -2.92143 D29 -0.82539 0.00024 -0.00231 0.01886 0.01655 -0.80884 D30 1.20041 0.00040 -0.00207 0.01953 0.01746 1.21787 D31 1.32163 -0.00023 -0.00217 0.00716 0.00500 1.32663 D32 -2.86157 0.00013 -0.00262 0.02023 0.01760 -2.84397 D33 -0.83577 0.00028 -0.00238 0.02090 0.01851 -0.81726 D34 0.26252 0.00044 0.00511 0.01804 0.02312 0.28565 D35 -2.89097 0.00027 0.00420 0.02057 0.02473 -2.86624 D36 -1.85115 0.00006 0.00539 0.00562 0.01100 -1.84016 D37 1.27854 -0.00012 0.00447 0.00815 0.01261 1.29115 D38 2.41569 0.00002 0.00535 0.00506 0.01042 2.42611 D39 -0.73781 -0.00016 0.00443 0.00760 0.01203 -0.72578 D40 0.00831 -0.00080 -0.00686 -0.03273 -0.03962 -0.03131 D41 -3.12053 -0.00061 -0.00587 -0.03543 -0.04133 3.12133 D42 -3.12056 -0.00061 -0.00585 -0.03551 -0.04139 3.12124 D43 0.03378 -0.00043 -0.00486 -0.03821 -0.04309 -0.00932 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.058308 0.001800 NO RMS Displacement 0.014648 0.001200 NO Predicted change in Energy=-1.203464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.018567 0.573442 0.603963 2 6 0 -4.482698 0.554090 0.666199 3 6 0 -3.923119 1.983703 0.668787 4 6 0 -4.442696 2.766749 1.885347 5 6 0 -5.915175 2.570469 2.105877 6 6 0 -6.616880 1.578367 1.546039 7 1 0 -2.819020 1.966477 0.668578 8 1 0 -4.156295 0.026282 1.583259 9 1 0 -4.073040 -0.019641 -0.183716 10 1 0 -6.352411 0.813535 -0.428674 11 1 0 -6.414231 -0.436697 0.824445 12 1 0 -3.901498 2.445375 2.801459 13 1 0 -4.217275 3.843414 1.760814 14 1 0 -6.381729 3.294928 2.770739 15 1 0 -7.680273 1.451375 1.740046 16 1 0 -4.225765 2.502246 -0.261614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537252 0.000000 3 C 2.526646 1.535229 0.000000 4 C 2.989299 2.526615 1.537251 0.000000 5 C 2.500910 2.861896 2.525433 1.501783 0.000000 6 C 1.501785 2.525469 2.861855 2.500892 1.337938 7 H 3.490247 2.182353 1.104233 2.181121 3.466527 8 H 2.174043 1.107303 2.173046 2.771902 3.136826 9 H 2.181115 1.104239 2.182344 3.490221 3.917190 10 H 1.111502 2.182175 2.911215 3.580049 3.114795 11 H 1.107043 2.176585 3.476810 3.908265 3.306687 12 H 3.579819 2.911028 2.182178 1.111502 2.134099 13 H 3.908410 3.476820 2.176596 1.107037 2.149958 14 H 3.497611 3.943044 3.490311 2.196074 1.088372 15 H 2.196068 3.490380 3.942990 3.497602 2.121738 16 H 2.771939 2.173053 1.107306 2.174044 2.909257 6 7 8 9 10 6 C 0.000000 7 H 3.917181 0.000000 8 H 2.909438 2.527707 0.000000 9 H 3.466526 2.498727 1.769532 0.000000 10 H 2.134105 3.875318 3.080676 2.439204 0.000000 11 H 2.149941 4.327249 2.426608 2.582925 1.771217 12 H 3.114656 2.439320 2.720468 3.875178 4.370771 13 H 3.306761 2.582825 3.821745 4.327261 4.304977 14 H 2.121737 4.344739 4.128766 5.004520 4.049002 15 H 1.088380 5.004513 3.804457 4.344753 2.621719 16 H 3.136653 1.769530 3.088492 2.527707 2.720712 11 12 13 14 15 11 H 0.000000 12 H 4.304504 0.000000 13 H 4.901301 1.771205 0.000000 14 H 4.208817 2.621875 2.450642 0.000000 15 H 2.450715 4.048922 4.208875 2.479360 0.000000 16 H 3.821818 3.080714 2.426730 3.804168 4.128510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490092 0.052570 -0.116668 2 6 0 -0.699415 -1.192603 0.316366 3 6 0 0.699320 -1.192621 -0.316459 4 6 0 1.490076 0.052421 0.116804 5 6 0 0.667624 1.306832 0.043460 6 6 0 -0.667484 1.306891 -0.043504 7 1 0 1.248651 -2.109645 -0.039631 8 1 0 -0.607401 -1.207095 1.419744 9 1 0 -1.248826 -2.109537 0.039376 10 1 0 -1.852197 -0.073076 -1.159995 11 1 0 -2.397011 0.155841 0.509730 12 1 0 1.851884 -0.073291 1.160226 13 1 0 2.397178 0.155581 -0.509337 14 1 0 1.237452 2.233537 0.076138 15 1 0 -1.237212 2.233658 -0.076400 16 1 0 0.607311 -1.206908 -1.419843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119584 4.5415067 2.5478267 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 146.4522740739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000352 -0.000023 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616290785874E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 -0.000272660 0.000470867 0.000074089 2 6 0.000042891 0.000342785 0.000191059 3 6 -0.000317495 -0.000235865 -0.000039324 4 6 -0.000404536 -0.000207283 0.000309374 5 6 -0.000245860 -0.000627877 -0.000952257 6 6 0.000968640 0.000346099 0.000539530 7 1 0.000041168 -0.000166662 0.000202261 8 1 0.000021299 -0.000033190 -0.000106875 9 1 -0.000051848 0.000170540 -0.000194792 10 1 0.000228524 -0.000108095 0.000501672 11 1 -0.000130953 -0.000292849 0.000049206 12 1 -0.000241983 0.000114022 -0.000492943 13 1 0.000069915 0.000317827 -0.000016834 14 1 0.000208618 -0.000219100 0.000286533 15 1 -0.000023298 0.000146482 -0.000386532 16 1 0.000107577 -0.000017702 0.000035831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968640 RMS 0.000322143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034922 RMS 0.000192439 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 4 5 6 7 DE= -1.10D-04 DEPred=-1.20D-04 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4000D+00 3.9133D-01 Trust test= 9.12D-01 RLast= 1.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00456 0.00567 0.00649 0.00835 0.01897 Eigenvalues --- 0.03101 0.03365 0.04213 0.04379 0.05049 Eigenvalues --- 0.05381 0.05856 0.06061 0.07616 0.08128 Eigenvalues --- 0.08136 0.09398 0.09463 0.09466 0.11737 Eigenvalues --- 0.12226 0.14552 0.15999 0.18598 0.18666 Eigenvalues --- 0.21976 0.29185 0.29202 0.29560 0.29960 Eigenvalues --- 0.30837 0.31191 0.31385 0.31389 0.31438 Eigenvalues --- 0.31455 0.31466 0.31470 0.31471 0.31910 Eigenvalues --- 0.32155 0.76364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.14261556D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92355 0.07645 Iteration 1 RMS(Cart)= 0.00498311 RMS(Int)= 0.00001370 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90498 -0.00020 0.00001 -0.00021 -0.00021 2.90478 R2 2.83796 -0.00052 0.00034 -0.00284 -0.00250 2.83547 R3 2.10043 -0.00056 0.00009 -0.00205 -0.00196 2.09847 R4 2.09201 0.00032 -0.00005 0.00117 0.00113 2.09314 R5 2.90116 -0.00043 0.00018 -0.00137 -0.00119 2.89997 R6 2.09250 -0.00007 -0.00003 -0.00007 -0.00010 2.09240 R7 2.08671 0.00004 0.00005 -0.00009 -0.00004 2.08667 R8 2.90498 -0.00020 0.00001 -0.00021 -0.00021 2.90477 R9 2.08670 0.00004 0.00005 -0.00009 -0.00004 2.08666 R10 2.09251 -0.00007 -0.00003 -0.00007 -0.00010 2.09240 R11 2.83796 -0.00052 0.00035 -0.00285 -0.00250 2.83546 R12 2.10043 -0.00056 0.00009 -0.00205 -0.00196 2.09847 R13 2.09200 0.00033 -0.00005 0.00118 0.00113 2.09313 R14 2.52834 -0.00103 0.00000 -0.00112 -0.00111 2.52722 R15 2.05672 -0.00006 -0.00016 0.00063 0.00047 2.05719 R16 2.05674 -0.00006 -0.00016 0.00061 0.00045 2.05719 A1 1.96175 -0.00008 0.00007 0.00039 0.00047 1.96222 A2 1.91815 -0.00007 -0.00048 -0.00014 -0.00062 1.91754 A3 1.91509 0.00008 0.00041 -0.00025 0.00016 1.91525 A4 1.89504 0.00001 -0.00053 0.00087 0.00034 1.89538 A5 1.92118 0.00006 0.00052 -0.00081 -0.00029 1.92089 A6 1.84916 0.00000 -0.00002 -0.00008 -0.00010 1.84906 A7 1.93105 -0.00005 -0.00042 0.00284 0.00241 1.93345 A8 1.91138 -0.00002 0.00005 0.00032 0.00037 1.91175 A9 1.92414 0.00006 0.00013 -0.00161 -0.00148 1.92266 A10 1.91243 0.00006 0.00017 0.00002 0.00019 1.91263 A11 1.92826 -0.00007 0.00011 -0.00225 -0.00213 1.92613 A12 1.85504 0.00004 -0.00002 0.00059 0.00057 1.85561 A13 1.93101 -0.00005 -0.00042 0.00285 0.00242 1.93343 A14 1.92828 -0.00007 0.00011 -0.00226 -0.00215 1.92613 A15 1.91244 0.00006 0.00017 0.00003 0.00020 1.91264 A16 1.92415 0.00006 0.00013 -0.00161 -0.00148 1.92267 A17 1.91138 -0.00002 0.00005 0.00032 0.00037 1.91175 A18 1.85504 0.00004 -0.00002 0.00059 0.00057 1.85561 A19 1.96171 -0.00008 0.00007 0.00040 0.00047 1.96218 A20 1.91816 -0.00008 -0.00048 -0.00015 -0.00063 1.91753 A21 1.91512 0.00009 0.00041 -0.00026 0.00016 1.91528 A22 1.89503 0.00001 -0.00053 0.00088 0.00035 1.89538 A23 1.92121 0.00006 0.00053 -0.00084 -0.00030 1.92090 A24 1.84915 0.00000 -0.00002 -0.00007 -0.00009 1.84906 A25 2.15280 0.00015 -0.00012 0.00121 0.00109 2.15390 A26 2.00757 -0.00020 -0.00022 -0.00045 -0.00067 2.00690 A27 2.12277 0.00004 0.00034 -0.00080 -0.00047 2.12229 A28 2.15283 0.00015 -0.00012 0.00120 0.00108 2.15391 A29 2.00755 -0.00020 -0.00022 -0.00042 -0.00065 2.00690 A30 2.12276 0.00005 0.00034 -0.00081 -0.00047 2.12228 D1 -0.78293 0.00005 -0.00035 0.00706 0.00671 -0.77622 D2 1.32692 0.00008 -0.00037 0.00910 0.00873 1.33565 D3 -2.92115 0.00014 -0.00029 0.00908 0.00878 -2.91236 D4 1.32969 -0.00004 -0.00131 0.00834 0.00702 1.33671 D5 -2.84364 -0.00001 -0.00133 0.01038 0.00904 -2.83460 D6 -0.80852 0.00005 -0.00125 0.01035 0.00910 -0.79942 D7 -2.92679 -0.00003 -0.00138 0.00801 0.00664 -2.92016 D8 -0.81694 -0.00001 -0.00140 0.01006 0.00866 -0.80828 D9 1.21818 0.00005 -0.00132 0.01003 0.00871 1.22689 D10 0.28535 -0.00005 -0.00177 -0.00471 -0.00648 0.27887 D11 -2.86662 -0.00016 -0.00189 -0.00853 -0.01042 -2.87704 D12 -1.84048 0.00009 -0.00085 -0.00540 -0.00625 -1.84672 D13 1.29074 -0.00003 -0.00097 -0.00922 -0.01018 1.28056 D14 2.42579 0.00005 -0.00080 -0.00535 -0.00616 2.41963 D15 -0.72618 -0.00007 -0.00092 -0.00917 -0.01010 -0.73628 D16 1.04926 -0.00009 0.00123 -0.00824 -0.00702 1.04224 D17 -3.09812 -0.00010 0.00118 -0.00990 -0.00872 -3.10684 D18 -1.05995 -0.00006 0.00132 -0.01048 -0.00916 -1.06911 D19 -1.05997 -0.00006 0.00132 -0.01046 -0.00914 -1.06911 D20 1.07584 -0.00007 0.00127 -0.01212 -0.01085 1.06499 D21 3.11401 -0.00004 0.00142 -0.01271 -0.01129 3.10272 D22 -3.09813 -0.00010 0.00118 -0.00988 -0.00871 -3.10683 D23 -0.96232 -0.00011 0.00113 -0.01153 -0.01041 -0.97273 D24 1.07585 -0.00007 0.00127 -0.01212 -0.01085 1.06500 D25 -0.78321 0.00005 -0.00036 0.00713 0.00677 -0.77644 D26 1.32938 -0.00004 -0.00132 0.00842 0.00710 1.33648 D27 -2.92710 -0.00003 -0.00139 0.00811 0.00672 -2.92038 D28 -2.92143 0.00014 -0.00030 0.00917 0.00886 -2.91257 D29 -0.80884 0.00005 -0.00127 0.01046 0.00919 -0.79965 D30 1.21787 0.00006 -0.00133 0.01014 0.00881 1.22668 D31 1.32663 0.00008 -0.00038 0.00919 0.00881 1.33544 D32 -2.84397 -0.00001 -0.00135 0.01048 0.00914 -2.83483 D33 -0.81726 -0.00001 -0.00141 0.01017 0.00876 -0.80851 D34 0.28565 -0.00005 -0.00177 -0.00478 -0.00655 0.27910 D35 -2.86624 -0.00017 -0.00189 -0.00887 -0.01076 -2.87699 D36 -1.84016 0.00009 -0.00084 -0.00547 -0.00631 -1.84647 D37 1.29115 -0.00003 -0.00096 -0.00956 -0.01052 1.28063 D38 2.42611 0.00005 -0.00080 -0.00543 -0.00623 2.41987 D39 -0.72578 -0.00007 -0.00092 -0.00952 -0.01044 -0.73622 D40 -0.03131 0.00004 0.00303 0.00336 0.00640 -0.02491 D41 3.12133 0.00016 0.00316 0.00743 0.01059 3.13191 D42 3.12124 0.00016 0.00316 0.00771 0.01088 3.13211 D43 -0.00932 0.00028 0.00329 0.01177 0.01507 0.00575 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.015328 0.001800 NO RMS Displacement 0.004983 0.001200 NO Predicted change in Energy=-1.597399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.019344 0.572479 0.605888 2 6 0 -4.483417 0.554711 0.664356 3 6 0 -3.922286 1.983026 0.670576 4 6 0 -4.443956 2.768540 1.884507 5 6 0 -5.914547 2.569479 2.106129 6 6 0 -6.616336 1.578920 1.545074 7 1 0 -2.818290 1.962029 0.676689 8 1 0 -4.153799 0.022456 1.577625 9 1 0 -4.076601 -0.014139 -0.190163 10 1 0 -6.355009 0.808343 -0.426016 11 1 0 -6.413921 -0.437778 0.830734 12 1 0 -3.901717 2.451772 2.800349 13 1 0 -4.221457 3.846027 1.756547 14 1 0 -6.380010 3.289203 2.777271 15 1 0 -7.681556 1.456821 1.733467 16 1 0 -4.218426 2.502226 -0.261485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537143 0.000000 3 C 2.528138 1.534597 0.000000 4 C 2.989883 2.528115 1.537141 0.000000 5 C 2.499943 2.861142 2.524647 1.500460 0.000000 6 C 1.500464 2.524680 2.861111 2.499930 1.337348 7 H 3.490360 2.180217 1.104212 2.179925 3.463972 8 H 2.174180 1.107250 2.172595 2.778371 3.141158 9 H 2.179925 1.104216 2.180219 3.490345 3.914855 10 H 1.110463 2.180848 2.915568 3.582319 3.115664 11 H 1.107640 2.177054 3.477670 3.907899 3.304482 12 H 3.582142 2.915421 2.180844 1.110465 2.132435 13 H 3.908008 3.477680 2.177064 1.107635 2.149030 14 H 3.496509 3.941944 3.490655 2.194635 1.088619 15 H 2.194639 3.490687 3.941921 3.496495 2.121134 16 H 2.778410 2.172606 1.107251 2.174182 2.913236 6 7 8 9 10 6 C 0.000000 7 H 3.914846 0.000000 8 H 2.913371 2.521351 0.000000 9 H 3.463977 2.498004 1.769852 0.000000 10 H 2.132434 3.880120 3.078558 2.433772 0.000000 11 H 2.149028 4.325664 2.424421 2.585492 1.770793 12 H 3.115565 2.433843 2.731331 3.880008 4.373663 13 H 3.304533 2.585424 3.828352 4.325684 4.306175 14 H 2.121139 4.342774 4.131199 5.002343 4.051708 15 H 1.088620 5.002337 3.811399 4.342785 2.616031 16 H 3.141038 1.769849 3.088003 2.521367 2.731537 11 12 13 14 15 11 H 0.000000 12 H 4.305815 0.000000 13 H 4.900511 1.770792 0.000000 14 H 4.204824 2.616058 2.451791 0.000000 15 H 2.451801 4.051586 4.204893 2.478139 0.000000 16 H 3.828415 3.078584 2.424513 3.811275 4.131098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490514 0.053674 -0.115000 2 6 0 -0.700003 -1.192770 0.314273 3 6 0 0.699942 -1.192781 -0.314332 4 6 0 1.490502 0.053577 0.115094 5 6 0 0.667239 1.306026 0.044464 6 6 0 -0.667145 1.306067 -0.044536 7 1 0 1.248577 -2.107996 -0.030316 8 1 0 -0.611368 -1.213108 1.417783 9 1 0 -1.248694 -2.107928 0.030164 10 1 0 -1.856409 -0.071496 -1.155953 11 1 0 -2.395467 0.158017 0.515109 12 1 0 1.856169 -0.071631 1.156123 13 1 0 2.395591 0.157843 -0.514825 14 1 0 1.236220 2.233226 0.085113 15 1 0 -1.236065 2.233308 -0.085125 16 1 0 0.611320 -1.212994 -1.417846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7155658 4.5414127 2.5473934 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 146.4648682705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000027 -0.000008 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) = -0.618158836426E-02 A.U. after 10 cycles NFock= 9 Conv=0.23D-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 0.000036943 -0.000059798 -0.000070761 2 6 0.000025077 -0.000035655 0.000172372 3 6 -0.000104917 0.000066538 -0.000129003 4 6 0.000100286 0.000009381 -0.000009835 5 6 -0.000610096 -0.000186842 -0.000154926 6 6 -0.000000194 0.000417481 0.000508649 7 1 0.000185270 -0.000056269 0.000079798 8 1 -0.000015250 -0.000021392 -0.000068533 9 1 0.000035345 -0.000029195 -0.000202623 10 1 0.000042571 -0.000038785 -0.000045518 11 1 -0.000010406 -0.000108601 0.000013621 12 1 0.000070175 -0.000004744 -0.000018147 13 1 0.000044525 0.000096757 -0.000033465 14 1 0.000104567 -0.000032505 0.000021217 15 1 0.000038126 -0.000020269 -0.000107723 16 1 0.000057979 0.000003899 0.000044876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610096 RMS 0.000151859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349689 RMS 0.000076761 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 4 5 6 7 8 DE= -1.87D-05 DEPred=-1.60D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 2.4000D+00 1.7780D-01 Trust test= 1.17D+00 RLast= 5.93D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00341 0.00567 0.00646 0.00827 0.01797 Eigenvalues --- 0.03095 0.03366 0.04209 0.04380 0.05045 Eigenvalues --- 0.05378 0.05854 0.06049 0.07560 0.08148 Eigenvalues --- 0.08167 0.09402 0.09455 0.09480 0.11747 Eigenvalues --- 0.12237 0.14703 0.15999 0.18643 0.18992 Eigenvalues --- 0.21976 0.29064 0.29186 0.29852 0.30527 Eigenvalues --- 0.30837 0.31162 0.31385 0.31389 0.31442 Eigenvalues --- 0.31466 0.31469 0.31471 0.31571 0.31807 Eigenvalues --- 0.37589 0.75997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.19435085D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22265 -0.20057 -0.02208 Iteration 1 RMS(Cart)= 0.00315539 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90478 0.00006 -0.00005 0.00044 0.00039 2.90517 R2 2.83547 0.00035 -0.00066 0.00132 0.00067 2.83613 R3 2.09847 0.00002 -0.00046 0.00014 -0.00033 2.09815 R4 2.09314 0.00011 0.00026 0.00038 0.00065 2.09378 R5 2.89997 0.00005 -0.00032 0.00053 0.00021 2.90018 R6 2.09240 -0.00005 -0.00001 -0.00016 -0.00018 2.09222 R7 2.08667 0.00018 -0.00002 0.00068 0.00066 2.08732 R8 2.90477 0.00006 -0.00005 0.00045 0.00040 2.90518 R9 2.08666 0.00019 -0.00002 0.00068 0.00066 2.08732 R10 2.09240 -0.00005 -0.00001 -0.00017 -0.00018 2.09222 R11 2.83546 0.00035 -0.00066 0.00134 0.00068 2.83614 R12 2.09847 0.00002 -0.00046 0.00014 -0.00033 2.09815 R13 2.09313 0.00011 0.00027 0.00039 0.00065 2.09378 R14 2.52722 -0.00028 -0.00025 -0.00056 -0.00081 2.52641 R15 2.05719 -0.00005 0.00015 -0.00007 0.00008 2.05727 R16 2.05719 -0.00005 0.00015 -0.00008 0.00007 2.05726 A1 1.96222 0.00006 0.00008 0.00092 0.00099 1.96321 A2 1.91754 -0.00006 0.00000 -0.00061 -0.00060 1.91694 A3 1.91525 -0.00004 -0.00008 -0.00060 -0.00068 1.91457 A4 1.89538 0.00001 0.00023 0.00043 0.00066 1.89604 A5 1.92089 0.00001 -0.00021 0.00007 -0.00014 1.92075 A6 1.84906 0.00001 -0.00002 -0.00028 -0.00030 1.84876 A7 1.93345 -0.00001 0.00066 0.00095 0.00160 1.93505 A8 1.91175 -0.00003 0.00007 -0.00022 -0.00015 1.91160 A9 1.92266 0.00003 -0.00036 -0.00050 -0.00086 1.92180 A10 1.91263 0.00003 -0.00001 0.00031 0.00030 1.91293 A11 1.92613 -0.00002 -0.00051 -0.00067 -0.00118 1.92496 A12 1.85561 0.00001 0.00013 0.00010 0.00023 1.85584 A13 1.93343 -0.00001 0.00066 0.00098 0.00163 1.93506 A14 1.92613 -0.00002 -0.00051 -0.00066 -0.00116 1.92497 A15 1.91264 0.00003 0.00000 0.00027 0.00027 1.91291 A16 1.92267 0.00002 -0.00037 -0.00050 -0.00086 1.92181 A17 1.91175 -0.00003 0.00007 -0.00023 -0.00017 1.91159 A18 1.85561 0.00001 0.00013 0.00010 0.00023 1.85584 A19 1.96218 0.00006 0.00009 0.00095 0.00103 1.96321 A20 1.91753 -0.00006 0.00000 -0.00059 -0.00059 1.91694 A21 1.91528 -0.00004 -0.00008 -0.00063 -0.00071 1.91457 A22 1.89538 0.00001 0.00023 0.00041 0.00064 1.89602 A23 1.92090 0.00002 -0.00022 0.00008 -0.00013 1.92077 A24 1.84906 0.00001 -0.00001 -0.00028 -0.00030 1.84876 A25 2.15390 -0.00003 0.00028 -0.00009 0.00019 2.15408 A26 2.00690 -0.00007 -0.00009 -0.00042 -0.00051 2.00639 A27 2.12229 0.00010 -0.00020 0.00050 0.00030 2.12259 A28 2.15391 -0.00003 0.00028 -0.00010 0.00017 2.15408 A29 2.00690 -0.00007 -0.00008 -0.00043 -0.00051 2.00639 A30 2.12228 0.00010 -0.00020 0.00051 0.00030 2.12259 D1 -0.77622 0.00001 0.00160 0.00232 0.00392 -0.77231 D2 1.33565 0.00002 0.00205 0.00317 0.00522 1.34087 D3 -2.91236 0.00003 0.00204 0.00287 0.00492 -2.90745 D4 1.33671 0.00003 0.00194 0.00306 0.00500 1.34171 D5 -2.83460 0.00004 0.00240 0.00391 0.00630 -2.82829 D6 -0.79942 0.00005 0.00239 0.00361 0.00600 -0.79343 D7 -2.92016 -0.00002 0.00188 0.00202 0.00390 -2.91626 D8 -0.80828 -0.00001 0.00233 0.00287 0.00520 -0.80308 D9 1.22689 0.00000 0.00232 0.00257 0.00490 1.23179 D10 0.27887 0.00001 -0.00093 0.00033 -0.00060 0.27826 D11 -2.87704 -0.00002 -0.00177 -0.00132 -0.00309 -2.88013 D12 -1.84672 0.00004 -0.00115 0.00020 -0.00095 -1.84767 D13 1.28056 0.00000 -0.00199 -0.00145 -0.00344 1.27712 D14 2.41963 0.00001 -0.00114 0.00025 -0.00089 2.41874 D15 -0.73628 -0.00002 -0.00198 -0.00140 -0.00338 -0.73966 D16 1.04224 -0.00006 -0.00192 -0.00406 -0.00598 1.03627 D17 -3.10684 -0.00005 -0.00228 -0.00447 -0.00675 -3.11359 D18 -1.06911 -0.00003 -0.00242 -0.00457 -0.00700 -1.07611 D19 -1.06911 -0.00003 -0.00242 -0.00460 -0.00702 -1.07613 D20 1.06499 -0.00002 -0.00278 -0.00501 -0.00779 1.05720 D21 3.10272 0.00000 -0.00292 -0.00511 -0.00804 3.09468 D22 -3.10683 -0.00005 -0.00228 -0.00451 -0.00679 -3.11362 D23 -0.97273 -0.00004 -0.00264 -0.00492 -0.00756 -0.98029 D24 1.06500 -0.00002 -0.00278 -0.00503 -0.00781 1.05719 D25 -0.77644 0.00001 0.00161 0.00255 0.00416 -0.77228 D26 1.33648 0.00003 0.00196 0.00328 0.00525 1.34172 D27 -2.92038 -0.00002 0.00190 0.00223 0.00413 -2.91625 D28 -2.91257 0.00003 0.00206 0.00305 0.00512 -2.90745 D29 -0.79965 0.00005 0.00241 0.00379 0.00620 -0.79345 D30 1.22668 0.00000 0.00235 0.00274 0.00509 1.23177 D31 1.33544 0.00002 0.00207 0.00336 0.00543 1.34087 D32 -2.83483 0.00004 0.00242 0.00410 0.00652 -2.82831 D33 -0.80851 -0.00001 0.00236 0.00305 0.00541 -0.80310 D34 0.27910 0.00001 -0.00095 0.00008 -0.00087 0.27823 D35 -2.87699 -0.00002 -0.00185 -0.00073 -0.00258 -2.87957 D36 -1.84647 0.00004 -0.00116 -0.00007 -0.00123 -1.84770 D37 1.28063 0.00001 -0.00206 -0.00088 -0.00294 1.27769 D38 2.41987 0.00001 -0.00116 0.00000 -0.00116 2.41871 D39 -0.73622 -0.00002 -0.00206 -0.00081 -0.00287 -0.73909 D40 -0.02491 -0.00002 0.00055 -0.00158 -0.00103 -0.02594 D41 3.13191 0.00002 0.00144 0.00018 0.00163 3.13354 D42 3.13211 0.00002 0.00151 -0.00071 0.00080 3.13291 D43 0.00575 0.00005 0.00240 0.00105 0.00346 0.00921 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.011980 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-2.998000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.019993 0.571988 0.607048 2 6 0 -4.483735 0.554765 0.662406 3 6 0 -3.920941 1.982528 0.671979 4 6 0 -4.444809 2.769625 1.884207 5 6 0 -5.915657 2.570007 2.106064 6 6 0 -6.616906 1.578868 1.546376 7 1 0 -2.816683 1.958952 0.682827 8 1 0 -4.152218 0.018715 1.572649 9 1 0 -4.079087 -0.010742 -0.195803 10 1 0 -6.357153 0.805774 -0.424655 11 1 0 -6.413194 -0.438781 0.833688 12 1 0 -3.901992 2.455564 2.800430 13 1 0 -4.223098 3.847342 1.753850 14 1 0 -6.380702 3.289503 2.777805 15 1 0 -7.682417 1.457212 1.733622 16 1 0 -4.212087 2.502795 -0.260946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537352 0.000000 3 C 2.529795 1.534710 0.000000 4 C 2.990309 2.529806 1.537354 0.000000 5 C 2.500003 2.862822 2.525990 1.500820 0.000000 6 C 1.500816 2.525986 2.862820 2.500007 1.336920 7 H 3.491505 2.179729 1.104563 2.179748 3.464481 8 H 2.174184 1.107157 2.172845 2.783915 3.146957 9 H 2.179738 1.104563 2.179720 3.491509 3.915590 10 H 1.110291 2.180459 2.919330 3.583939 3.116404 11 H 1.107983 2.176990 3.478536 3.907940 3.304435 12 H 3.583952 2.919351 2.180465 1.110292 2.133093 13 H 3.907932 3.478540 2.176987 1.107981 2.149510 14 H 3.496739 3.943626 3.491863 2.194646 1.088659 15 H 2.194640 3.491917 3.943570 3.496742 2.120959 16 H 2.783875 2.172830 1.107156 2.174176 2.917089 6 7 8 9 10 6 C 0.000000 7 H 3.915594 0.000000 8 H 2.917096 2.517928 0.000000 9 H 3.464472 2.499070 1.770208 0.000000 10 H 2.133099 3.884748 3.077405 2.430773 0.000000 11 H 2.149495 4.325133 2.422267 2.586720 1.770731 12 H 3.116408 2.430795 2.740127 3.884770 4.376162 13 H 3.304441 2.586718 3.833568 4.325123 4.307111 14 H 2.120963 4.342986 4.137221 5.003138 4.052803 15 H 1.088658 5.003127 3.815428 4.342989 2.615121 16 H 3.146937 1.770205 3.088092 2.517896 2.740071 11 12 13 14 15 11 H 0.000000 12 H 4.307139 0.000000 13 H 4.900415 1.770730 0.000000 14 H 4.204848 2.615333 2.452533 0.000000 15 H 2.452672 4.052949 4.204761 2.478320 0.000000 16 H 3.833532 3.077404 2.422257 3.815208 4.136997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490755 0.054311 -0.114547 2 6 0 -0.700963 -1.193669 0.312331 3 6 0 0.700858 -1.193714 -0.312354 4 6 0 1.490765 0.054183 0.114563 5 6 0 0.667065 1.306782 0.044020 6 6 0 -0.666960 1.306838 -0.043923 7 1 0 1.249238 -2.107780 -0.022837 8 1 0 -0.615829 -1.218166 1.415938 9 1 0 -1.249416 -2.107671 0.022745 10 1 0 -1.858575 -0.070228 -1.154713 11 1 0 -2.394978 0.158216 0.517284 12 1 0 1.858591 -0.070425 1.154719 13 1 0 2.394986 0.158031 -0.517277 14 1 0 1.236300 2.233834 0.085556 15 1 0 -1.236077 2.233937 -0.085984 16 1 0 0.615701 -1.218139 -1.415960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7118688 4.5404146 2.5448239 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 146.4403582218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000139 0.000006 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) = -0.618468051562E-02 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 0.000122424 -0.000069273 0.000108147 2 6 -0.000060456 0.000045819 0.000112775 3 6 -0.000134384 0.000030575 -0.000003637 4 6 0.000001274 0.000008751 -0.000161797 5 6 0.000004613 0.000080242 0.000110371 6 6 -0.000133638 -0.000006600 -0.000072357 7 1 0.000054710 -0.000015742 0.000032176 8 1 -0.000008419 0.000023505 -0.000038544 9 1 0.000004473 -0.000008167 -0.000064431 10 1 -0.000024035 0.000043361 -0.000058590 11 1 0.000019320 0.000055692 0.000010070 12 1 0.000015206 -0.000038797 0.000063923 13 1 -0.000032442 -0.000051722 -0.000003418 14 1 0.000092227 -0.000003086 -0.000033866 15 1 0.000064516 -0.000070093 -0.000035048 16 1 0.000014610 -0.000024465 0.000034226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161797 RMS 0.000062683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107267 RMS 0.000036529 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 4 5 6 7 8 9 DE= -3.09D-06 DEPred=-3.00D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 2.4000D+00 9.7397D-02 Trust test= 1.03D+00 RLast= 3.25D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00302 0.00573 0.00646 0.00790 0.01831 Eigenvalues --- 0.03092 0.03399 0.04203 0.04384 0.05042 Eigenvalues --- 0.05384 0.05853 0.06031 0.07602 0.08162 Eigenvalues --- 0.08182 0.09410 0.09491 0.09550 0.11749 Eigenvalues --- 0.12247 0.14112 0.15998 0.18667 0.19025 Eigenvalues --- 0.21977 0.28642 0.29188 0.30011 0.30706 Eigenvalues --- 0.30837 0.31043 0.31385 0.31390 0.31460 Eigenvalues --- 0.31466 0.31470 0.31471 0.31748 0.32923 Eigenvalues --- 0.39548 0.76344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.41103668D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00912 0.02315 -0.02962 -0.00266 Iteration 1 RMS(Cart)= 0.00055490 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90517 -0.00011 0.00000 -0.00029 -0.00029 2.90488 R2 2.83613 -0.00004 -0.00009 0.00000 -0.00008 2.83605 R3 2.09815 0.00007 -0.00007 0.00024 0.00017 2.09832 R4 2.09378 -0.00006 0.00004 -0.00015 -0.00010 2.09368 R5 2.90018 -0.00008 -0.00004 -0.00021 -0.00025 2.89993 R6 2.09222 -0.00005 0.00000 -0.00016 -0.00016 2.09206 R7 2.08732 0.00006 0.00000 0.00023 0.00023 2.08756 R8 2.90518 -0.00011 0.00000 -0.00030 -0.00031 2.90487 R9 2.08732 0.00006 0.00000 0.00023 0.00023 2.08755 R10 2.09222 -0.00004 0.00000 -0.00016 -0.00016 2.09206 R11 2.83614 -0.00004 -0.00009 -0.00001 -0.00010 2.83604 R12 2.09815 0.00007 -0.00007 0.00024 0.00017 2.09832 R13 2.09378 -0.00006 0.00004 -0.00015 -0.00011 2.09367 R14 2.52641 0.00010 -0.00004 0.00009 0.00005 2.52646 R15 2.05727 -0.00006 0.00002 -0.00023 -0.00020 2.05706 R16 2.05726 -0.00006 0.00002 -0.00022 -0.00020 2.05706 A1 1.96321 0.00004 0.00002 0.00036 0.00039 1.96360 A2 1.91694 0.00000 -0.00001 -0.00009 -0.00010 1.91684 A3 1.91457 -0.00001 -0.00002 -0.00005 -0.00007 1.91450 A4 1.89604 -0.00003 0.00004 -0.00028 -0.00025 1.89579 A5 1.92075 -0.00002 -0.00003 -0.00010 -0.00013 1.92063 A6 1.84876 0.00002 -0.00001 0.00014 0.00014 1.84890 A7 1.93505 0.00001 0.00011 0.00008 0.00019 1.93524 A8 1.91160 0.00000 0.00001 0.00010 0.00011 1.91171 A9 1.92180 0.00000 -0.00006 -0.00021 -0.00027 1.92153 A10 1.91293 0.00000 0.00000 0.00009 0.00009 1.91302 A11 1.92496 -0.00001 -0.00008 -0.00020 -0.00028 1.92467 A12 1.85584 0.00001 0.00002 0.00015 0.00017 1.85601 A13 1.93506 0.00000 0.00011 0.00002 0.00012 1.93519 A14 1.92497 -0.00001 -0.00008 -0.00024 -0.00032 1.92465 A15 1.91291 0.00000 0.00000 0.00015 0.00016 1.91306 A16 1.92181 0.00000 -0.00006 -0.00023 -0.00029 1.92152 A17 1.91159 0.00000 0.00001 0.00014 0.00015 1.91174 A18 1.85584 0.00001 0.00002 0.00016 0.00018 1.85602 A19 1.96321 0.00005 0.00002 0.00032 0.00034 1.96355 A20 1.91694 -0.00001 -0.00001 -0.00011 -0.00012 1.91682 A21 1.91457 -0.00001 -0.00002 -0.00001 -0.00003 1.91454 A22 1.89602 -0.00002 0.00004 -0.00023 -0.00020 1.89583 A23 1.92077 -0.00003 -0.00003 -0.00012 -0.00015 1.92062 A24 1.84876 0.00002 0.00000 0.00015 0.00015 1.84890 A25 2.15408 -0.00005 0.00004 -0.00020 -0.00016 2.15392 A26 2.00639 -0.00005 -0.00002 -0.00042 -0.00044 2.00595 A27 2.12259 0.00010 -0.00002 0.00062 0.00059 2.12318 A28 2.15408 -0.00005 0.00004 -0.00018 -0.00014 2.15394 A29 2.00639 -0.00005 -0.00002 -0.00042 -0.00044 2.00595 A30 2.12259 0.00010 -0.00002 0.00062 0.00060 2.12318 D1 -0.77231 -0.00001 0.00026 0.00043 0.00070 -0.77161 D2 1.34087 0.00000 0.00034 0.00065 0.00100 1.34187 D3 -2.90745 0.00001 0.00034 0.00077 0.00111 -2.90634 D4 1.34171 -0.00001 0.00032 0.00025 0.00057 1.34228 D5 -2.82829 -0.00001 0.00040 0.00047 0.00087 -2.82743 D6 -0.79343 0.00000 0.00039 0.00059 0.00098 -0.79244 D7 -2.91626 0.00000 0.00030 0.00034 0.00064 -2.91562 D8 -0.80308 0.00000 0.00038 0.00056 0.00094 -0.80214 D9 1.23179 0.00001 0.00037 0.00068 0.00105 1.23284 D10 0.27826 -0.00001 -0.00015 -0.00029 -0.00044 0.27782 D11 -2.88013 0.00001 -0.00030 0.00097 0.00067 -2.87946 D12 -1.84767 -0.00001 -0.00018 -0.00021 -0.00040 -1.84807 D13 1.27712 0.00001 -0.00033 0.00105 0.00072 1.27784 D14 2.41874 -0.00001 -0.00018 -0.00017 -0.00035 2.41839 D15 -0.73966 0.00001 -0.00032 0.00109 0.00076 -0.73889 D16 1.03627 0.00000 -0.00032 -0.00048 -0.00081 1.03546 D17 -3.11359 -0.00001 -0.00038 -0.00092 -0.00131 -3.11490 D18 -1.07611 0.00000 -0.00041 -0.00077 -0.00118 -1.07728 D19 -1.07613 0.00000 -0.00041 -0.00071 -0.00112 -1.07725 D20 1.05720 -0.00001 -0.00047 -0.00115 -0.00162 1.05558 D21 3.09468 -0.00001 -0.00049 -0.00100 -0.00149 3.09320 D22 -3.11362 -0.00001 -0.00038 -0.00083 -0.00121 -3.11483 D23 -0.98029 -0.00002 -0.00044 -0.00127 -0.00171 -0.98200 D24 1.05719 -0.00001 -0.00047 -0.00112 -0.00158 1.05561 D25 -0.77228 -0.00001 0.00027 0.00005 0.00032 -0.77196 D26 1.34172 -0.00001 0.00032 -0.00011 0.00021 1.34194 D27 -2.91625 0.00000 0.00030 0.00000 0.00031 -2.91595 D28 -2.90745 0.00001 0.00034 0.00050 0.00084 -2.90661 D29 -0.79345 0.00000 0.00040 0.00033 0.00073 -0.79272 D30 1.23177 0.00001 0.00038 0.00044 0.00082 1.23259 D31 1.34087 0.00000 0.00035 0.00035 0.00070 1.34157 D32 -2.82831 -0.00001 0.00040 0.00019 0.00059 -2.82772 D33 -0.80310 0.00000 0.00038 0.00030 0.00068 -0.80242 D34 0.27823 0.00000 -0.00016 0.00012 -0.00003 0.27820 D35 -2.87957 0.00000 -0.00030 -0.00058 -0.00089 -2.88046 D36 -1.84770 -0.00001 -0.00019 0.00022 0.00003 -1.84767 D37 1.27769 0.00000 -0.00033 -0.00049 -0.00082 1.27687 D38 2.41871 0.00000 -0.00018 0.00024 0.00005 2.41877 D39 -0.73909 0.00001 -0.00033 -0.00047 -0.00080 -0.73988 D40 -0.02594 0.00001 0.00009 0.00004 0.00013 -0.02581 D41 3.13354 -0.00001 0.00025 -0.00129 -0.00105 3.13250 D42 3.13291 0.00001 0.00025 0.00080 0.00105 3.13396 D43 0.00921 -0.00001 0.00040 -0.00053 -0.00013 0.00908 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002232 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-3.211639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.019946 0.572057 0.607330 2 6 0 -4.483826 0.554907 0.662253 3 6 0 -3.920895 1.982470 0.672117 4 6 0 -4.445081 2.769687 1.883924 5 6 0 -5.915908 2.570349 2.105813 6 6 0 -6.617137 1.579101 1.546235 7 1 0 -2.816535 1.958391 0.684008 8 1 0 -4.151939 0.018388 1.571980 9 1 0 -4.079600 -0.010069 -0.196664 10 1 0 -6.357328 0.805586 -0.424456 11 1 0 -6.412960 -0.438624 0.834416 12 1 0 -3.902459 2.455638 2.800376 13 1 0 -4.223374 3.847328 1.753409 14 1 0 -6.380210 3.289710 2.778038 15 1 0 -7.682375 1.456428 1.733753 16 1 0 -4.211099 2.502768 -0.260984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537197 0.000000 3 C 2.529720 1.534577 0.000000 4 C 2.989895 2.529671 1.537191 0.000000 5 C 2.499890 2.862994 2.526096 1.500767 0.000000 6 C 1.500772 2.526147 2.862955 2.499872 1.336945 7 H 3.491367 2.179473 1.104686 2.179487 3.464410 8 H 2.174063 1.107071 2.172729 2.784401 3.147867 9 H 2.179500 1.104687 2.179491 3.491342 3.915608 10 H 1.110381 2.180318 2.919544 3.583714 3.116329 11 H 1.107927 2.176764 3.478279 3.907336 3.304154 12 H 3.583445 2.919305 2.180301 1.110382 2.132968 13 H 3.907502 3.478289 2.176782 1.107925 2.149310 14 H 3.496770 3.943598 3.491706 2.194217 1.088551 15 H 2.194222 3.491643 3.943669 3.496752 2.121240 16 H 2.784519 2.172766 1.107072 2.174081 2.917648 6 7 8 9 10 6 C 0.000000 7 H 3.915594 0.000000 8 H 2.917823 2.517024 0.000000 9 H 3.464427 2.499151 1.770351 0.000000 10 H 2.132944 3.885212 3.077203 2.430067 0.000000 11 H 2.149323 4.324647 2.421792 2.586764 1.770851 12 H 3.116194 2.430124 2.740691 3.885015 4.375911 13 H 3.304221 2.586677 3.833901 4.324693 4.306861 14 H 2.121239 4.342482 4.137791 5.003019 4.053068 15 H 1.088551 5.003033 3.815509 4.342477 2.614806 16 H 3.147733 1.770358 3.087945 2.517098 2.741067 11 12 13 14 15 11 H 0.000000 12 H 4.306317 0.000000 13 H 4.899818 1.770855 0.000000 14 H 4.204666 2.614464 2.452089 0.000000 15 H 2.451825 4.052638 4.204935 2.479333 0.000000 16 H 3.834042 3.077241 2.421936 3.815754 4.138063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490578 0.054209 -0.114374 2 6 0 -0.700873 -1.193783 0.312074 3 6 0 0.701026 -1.193691 -0.312111 4 6 0 1.490546 0.054364 0.114473 5 6 0 0.666968 1.306973 0.043815 6 6 0 -0.667084 1.306900 -0.044095 7 1 0 1.249513 -2.107484 -0.021464 8 1 0 -0.616199 -1.219037 1.415613 9 1 0 -1.249270 -2.107631 0.021422 10 1 0 -1.858637 -0.070240 -1.154561 11 1 0 -2.394540 0.158064 0.517741 12 1 0 1.858285 -0.070002 1.154786 13 1 0 2.394694 0.158247 -0.517367 14 1 0 1.236556 2.233646 0.086104 15 1 0 -1.236843 2.233517 -0.085316 16 1 0 0.616408 -1.218905 -1.415656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116778 4.5411769 2.5448519 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 146.4429534041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000024 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618500125910E-02 A.U. after 8 cycles NFock= 7 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 0.000042602 -0.000046940 0.000008363 2 6 -0.000020030 -0.000016572 0.000023610 3 6 -0.000013085 0.000028776 -0.000004841 4 6 0.000026405 0.000044215 -0.000084231 5 6 -0.000015121 -0.000013498 0.000105730 6 6 -0.000058248 -0.000007975 0.000018842 7 1 0.000023213 0.000002667 0.000001147 8 1 0.000005223 0.000002078 -0.000007565 9 1 0.000004327 -0.000011401 -0.000017808 10 1 -0.000018611 0.000021383 -0.000038225 11 1 0.000000297 0.000022763 0.000004431 12 1 0.000004873 -0.000017386 0.000043618 13 1 -0.000010980 -0.000015669 0.000002095 14 1 0.000012464 0.000021127 -0.000036813 15 1 0.000011622 -0.000004416 -0.000021705 16 1 0.000005052 -0.000009152 0.000003354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105730 RMS 0.000029119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045672 RMS 0.000013444 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -3.21D-07 DEPred=-3.21D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.03D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00257 0.00630 0.00726 0.00914 0.01906 Eigenvalues --- 0.03099 0.03273 0.04203 0.04422 0.05042 Eigenvalues --- 0.05394 0.05853 0.05964 0.07659 0.08164 Eigenvalues --- 0.08183 0.09413 0.09464 0.09522 0.11746 Eigenvalues --- 0.12237 0.12595 0.15998 0.18542 0.18674 Eigenvalues --- 0.21977 0.28083 0.29189 0.29571 0.30372 Eigenvalues --- 0.30837 0.30933 0.31386 0.31391 0.31452 Eigenvalues --- 0.31466 0.31470 0.31472 0.31532 0.31881 Eigenvalues --- 0.42098 0.75623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.09779887D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03830 0.03613 -0.09253 0.01578 0.00232 Iteration 1 RMS(Cart)= 0.00050480 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90488 0.00000 0.00002 -0.00018 -0.00015 2.90473 R2 2.83605 0.00003 0.00010 -0.00007 0.00003 2.83608 R3 2.09832 0.00005 0.00002 0.00018 0.00020 2.09851 R4 2.09368 -0.00002 0.00002 -0.00012 -0.00009 2.09359 R5 2.89993 0.00002 0.00003 -0.00009 -0.00006 2.89987 R6 2.09206 -0.00001 -0.00002 -0.00008 -0.00010 2.09196 R7 2.08756 0.00002 0.00006 0.00013 0.00019 2.08774 R8 2.90487 0.00000 0.00002 -0.00015 -0.00012 2.90475 R9 2.08755 0.00002 0.00006 0.00013 0.00019 2.08775 R10 2.09206 -0.00001 -0.00002 -0.00009 -0.00011 2.09195 R11 2.83604 0.00003 0.00010 -0.00005 0.00006 2.83610 R12 2.09832 0.00004 0.00002 0.00017 0.00019 2.09851 R13 2.09367 -0.00002 0.00002 -0.00011 -0.00009 2.09359 R14 2.52646 0.00004 -0.00004 0.00007 0.00003 2.52649 R15 2.05706 -0.00001 -0.00002 -0.00013 -0.00015 2.05691 R16 2.05706 -0.00001 -0.00002 -0.00014 -0.00015 2.05691 A1 1.96360 0.00002 0.00008 0.00015 0.00024 1.96383 A2 1.91684 0.00000 -0.00005 -0.00002 -0.00007 1.91677 A3 1.91450 0.00000 -0.00004 0.00011 0.00006 1.91457 A4 1.89579 -0.00001 0.00002 -0.00023 -0.00021 1.89558 A5 1.92063 -0.00002 0.00001 -0.00016 -0.00015 1.92047 A6 1.84890 0.00001 -0.00002 0.00014 0.00012 1.84902 A7 1.93524 -0.00001 0.00007 -0.00004 0.00003 1.93527 A8 1.91171 0.00000 -0.00001 0.00017 0.00016 1.91186 A9 1.92153 0.00000 -0.00004 -0.00015 -0.00019 1.92134 A10 1.91302 0.00000 0.00003 0.00009 0.00012 1.91314 A11 1.92467 0.00000 -0.00006 -0.00015 -0.00020 1.92447 A12 1.85601 0.00000 0.00001 0.00007 0.00009 1.85610 A13 1.93519 0.00000 0.00007 0.00009 0.00016 1.93535 A14 1.92465 0.00000 -0.00006 -0.00007 -0.00013 1.92452 A15 1.91306 0.00000 0.00003 -0.00004 -0.00002 1.91305 A16 1.92152 0.00000 -0.00004 -0.00011 -0.00016 1.92136 A17 1.91174 0.00000 -0.00001 0.00009 0.00007 1.91181 A18 1.85602 0.00000 0.00001 0.00005 0.00006 1.85609 A19 1.96355 0.00002 0.00008 0.00026 0.00034 1.96389 A20 1.91682 0.00001 -0.00005 0.00003 -0.00002 1.91680 A21 1.91454 0.00000 -0.00004 0.00002 -0.00002 1.91452 A22 1.89583 -0.00002 0.00002 -0.00033 -0.00031 1.89551 A23 1.92062 -0.00001 0.00001 -0.00011 -0.00011 1.92051 A24 1.84890 0.00001 -0.00002 0.00012 0.00010 1.84901 A25 2.15392 -0.00002 -0.00002 -0.00008 -0.00010 2.15383 A26 2.00595 -0.00001 -0.00005 -0.00025 -0.00030 2.00565 A27 2.12318 0.00002 0.00006 0.00037 0.00043 2.12361 A28 2.15394 -0.00001 -0.00002 -0.00012 -0.00014 2.15380 A29 2.00595 -0.00001 -0.00005 -0.00026 -0.00031 2.00564 A30 2.12318 0.00002 0.00006 0.00036 0.00043 2.12361 D1 -0.77161 -0.00001 0.00019 -0.00021 -0.00002 -0.77163 D2 1.34187 0.00000 0.00026 0.00000 0.00026 1.34212 D3 -2.90634 0.00000 0.00024 0.00010 0.00034 -2.90599 D4 1.34228 -0.00001 0.00023 -0.00040 -0.00018 1.34210 D5 -2.82743 -0.00001 0.00030 -0.00020 0.00010 -2.82733 D6 -0.79244 0.00000 0.00028 -0.00010 0.00018 -0.79226 D7 -2.91562 0.00000 0.00015 -0.00019 -0.00004 -2.91565 D8 -0.80214 0.00000 0.00022 0.00002 0.00024 -0.80190 D9 1.23284 0.00000 0.00021 0.00012 0.00033 1.23317 D10 0.27782 0.00000 0.00000 0.00026 0.00026 0.27808 D11 -2.87946 0.00000 -0.00007 -0.00135 -0.00142 -2.88088 D12 -1.84807 0.00000 0.00000 0.00034 0.00034 -1.84773 D13 1.27784 -0.00001 -0.00007 -0.00127 -0.00134 1.27649 D14 2.41839 0.00001 0.00001 0.00039 0.00040 2.41879 D15 -0.73889 0.00000 -0.00007 -0.00121 -0.00128 -0.74017 D16 1.03546 0.00000 -0.00031 -0.00031 -0.00062 1.03484 D17 -3.11490 0.00000 -0.00036 -0.00044 -0.00080 -3.11570 D18 -1.07728 0.00000 -0.00036 -0.00045 -0.00081 -1.07809 D19 -1.07725 -0.00001 -0.00036 -0.00056 -0.00092 -1.07816 D20 1.05558 0.00000 -0.00041 -0.00069 -0.00110 1.05449 D21 3.09320 -0.00001 -0.00041 -0.00070 -0.00110 3.09209 D22 -3.11483 0.00000 -0.00036 -0.00062 -0.00098 -3.11581 D23 -0.98200 0.00000 -0.00041 -0.00075 -0.00116 -0.98316 D24 1.05561 0.00000 -0.00041 -0.00076 -0.00116 1.05445 D25 -0.77196 0.00000 0.00019 0.00059 0.00078 -0.77118 D26 1.34194 0.00000 0.00023 0.00037 0.00060 1.34253 D27 -2.91595 0.00001 0.00016 0.00054 0.00070 -2.91525 D28 -2.90661 0.00000 0.00024 0.00070 0.00094 -2.90567 D29 -0.79272 -0.00001 0.00028 0.00048 0.00076 -0.79196 D30 1.23259 0.00000 0.00021 0.00065 0.00086 1.23345 D31 1.34157 0.00000 0.00026 0.00065 0.00092 1.34248 D32 -2.82772 -0.00001 0.00030 0.00043 0.00073 -2.82699 D33 -0.80242 0.00000 0.00023 0.00060 0.00083 -0.80159 D34 0.27820 -0.00001 0.00000 -0.00061 -0.00061 0.27759 D35 -2.88046 0.00002 -0.00009 0.00162 0.00153 -2.87893 D36 -1.84767 -0.00002 0.00000 -0.00059 -0.00059 -1.84826 D37 1.27687 0.00001 -0.00009 0.00164 0.00155 1.27842 D38 2.41877 -0.00001 0.00000 -0.00048 -0.00048 2.41829 D39 -0.73988 0.00002 -0.00008 0.00174 0.00166 -0.73822 D40 -0.02581 0.00001 -0.00010 0.00020 0.00010 -0.02570 D41 3.13250 0.00002 -0.00001 0.00191 0.00190 3.13440 D42 3.13396 -0.00002 0.00000 -0.00217 -0.00217 3.13179 D43 0.00908 -0.00001 0.00008 -0.00045 -0.00037 0.00871 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.574371D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1104 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1104 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3369 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5058 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8267 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.693 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.6207 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0437 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.934 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8808 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5327 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.0956 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6078 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.2757 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3418 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.878 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2743 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.6105 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0951 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.5344 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.3423 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.503 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8258 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.6949 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.6228 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.0432 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9344 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4105 -DE/DX = 0.0 ! ! A26 A(4,5,14) 114.9325 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.6495 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4117 -DE/DX = 0.0 ! ! A29 A(1,6,15) 114.9325 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.6495 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.2101 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.8833 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -166.5208 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.9071 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.9995 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.4036 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -167.0527 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.9593 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6366 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.918 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -164.9809 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -105.8866 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 73.2146 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 138.5635 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -42.3354 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 59.3274 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -178.4704 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -61.7238 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -61.7217 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 60.4805 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 177.227 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -178.4668 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -56.2646 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 60.4819 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -44.23 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.8873 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.0714 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -166.5366 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.4193 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.622 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 76.8661 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -162.0166 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -45.9753 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 15.9395 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -165.0379 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -105.8635 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 73.1591 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 138.5852 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -42.3922 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -1.4786 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.4789 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 179.5625 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.52 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.019946 0.572057 0.607330 2 6 0 -4.483826 0.554907 0.662253 3 6 0 -3.920895 1.982470 0.672117 4 6 0 -4.445081 2.769687 1.883924 5 6 0 -5.915908 2.570349 2.105813 6 6 0 -6.617137 1.579101 1.546235 7 1 0 -2.816535 1.958391 0.684008 8 1 0 -4.151939 0.018388 1.571980 9 1 0 -4.079600 -0.010069 -0.196664 10 1 0 -6.357328 0.805586 -0.424456 11 1 0 -6.412960 -0.438624 0.834416 12 1 0 -3.902459 2.455638 2.800376 13 1 0 -4.223374 3.847328 1.753409 14 1 0 -6.380210 3.289710 2.778038 15 1 0 -7.682375 1.456428 1.733753 16 1 0 -4.211099 2.502768 -0.260984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537197 0.000000 3 C 2.529720 1.534577 0.000000 4 C 2.989895 2.529671 1.537191 0.000000 5 C 2.499890 2.862994 2.526096 1.500767 0.000000 6 C 1.500772 2.526147 2.862955 2.499872 1.336945 7 H 3.491367 2.179473 1.104686 2.179487 3.464410 8 H 2.174063 1.107071 2.172729 2.784401 3.147867 9 H 2.179500 1.104687 2.179491 3.491342 3.915608 10 H 1.110381 2.180318 2.919544 3.583714 3.116329 11 H 1.107927 2.176764 3.478279 3.907336 3.304154 12 H 3.583445 2.919305 2.180301 1.110382 2.132968 13 H 3.907502 3.478289 2.176782 1.107925 2.149310 14 H 3.496770 3.943598 3.491706 2.194217 1.088551 15 H 2.194222 3.491643 3.943669 3.496752 2.121240 16 H 2.784519 2.172766 1.107072 2.174081 2.917648 6 7 8 9 10 6 C 0.000000 7 H 3.915594 0.000000 8 H 2.917823 2.517024 0.000000 9 H 3.464427 2.499151 1.770351 0.000000 10 H 2.132944 3.885212 3.077203 2.430067 0.000000 11 H 2.149323 4.324647 2.421792 2.586764 1.770851 12 H 3.116194 2.430124 2.740691 3.885015 4.375911 13 H 3.304221 2.586677 3.833901 4.324693 4.306861 14 H 2.121239 4.342482 4.137791 5.003019 4.053068 15 H 1.088551 5.003033 3.815509 4.342477 2.614806 16 H 3.147733 1.770358 3.087945 2.517098 2.741067 11 12 13 14 15 11 H 0.000000 12 H 4.306317 0.000000 13 H 4.899818 1.770855 0.000000 14 H 4.204666 2.614464 2.452089 0.000000 15 H 2.451825 4.052638 4.204935 2.479333 0.000000 16 H 3.834042 3.077241 2.421936 3.815754 4.138063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490578 0.054209 -0.114374 2 6 0 -0.700873 -1.193783 0.312074 3 6 0 0.701026 -1.193691 -0.312111 4 6 0 1.490546 0.054364 0.114473 5 6 0 0.666968 1.306973 0.043815 6 6 0 -0.667084 1.306900 -0.044095 7 1 0 1.249513 -2.107484 -0.021464 8 1 0 -0.616199 -1.219037 1.415613 9 1 0 -1.249270 -2.107631 0.021422 10 1 0 -1.858637 -0.070240 -1.154561 11 1 0 -2.394540 0.158064 0.517741 12 1 0 1.858285 -0.070002 1.154786 13 1 0 2.394694 0.158247 -0.517367 14 1 0 1.236556 2.233646 0.086104 15 1 0 -1.236843 2.233517 -0.085316 16 1 0 0.616408 -1.218905 -1.415656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116778 4.5411769 2.5448519 ********************************************************************** 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 -- -1.07421 -0.94994 -0.94373 -0.78957 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61395 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47268 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245271 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156635 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156637 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 0.877968 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867556 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877965 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860946 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867458 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860947 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 0.867456 0.000000 0.000000 0.000000 14 H 0.000000 0.867977 0.000000 0.000000 15 H 0.000000 0.000000 0.867976 0.000000 16 H 0.000000 0.000000 0.000000 0.867546 Mulliken charges: 1 1 C -0.256197 2 C -0.245271 3 C -0.245267 4 C -0.256197 5 C -0.156635 6 C -0.156637 7 H 0.122032 8 H 0.132444 9 H 0.122035 10 H 0.139054 11 H 0.132542 12 H 0.139053 13 H 0.132544 14 H 0.132023 15 H 0.132024 16 H 0.132454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015398 2 C 0.009208 3 C 0.009219 4 C 0.015399 5 C -0.024612 6 C -0.024613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3716 Z= 0.0011 Tot= 0.3716 N-N= 1.464429534041D+02 E-N=-2.509605368954D+02 KE=-2.116785332482D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|C6H10|WLT113|14-Feb-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_exerc ise 1_cyclohexene_opt||0,1|C,-6.019946153,0.5720566547,0.6073301896|C, -4.4838259038,0.5549067659,0.6622525653|C,-3.9208945443,1.9824700735,0 .6721174859|C,-4.4450806813,2.7696870352,1.883924337|C,-5.915907701,2. 5703490962,2.1058131625|C,-6.6171373057,1.5791013031,1.5462347622|H,-2 .8165348396,1.9583912037,0.6840077203|H,-4.1519386393,0.0183881555,1.5 719799361|H,-4.0796003934,-0.0100693916,-0.1966640723|H,-6.357328354,0 .8055859069,-0.4244560395|H,-6.412959576,-0.4386240491,0.8344157965|H, -3.902459337,2.455638113,2.8003762203|H,-4.2233741031,3.8473278666,1.7 534092211|H,-6.3802099723,3.2897100425,2.7780379113|H,-7.682375241,1.4 564276994,1.7337526302|H,-4.2110992552,2.5027682446,-0.2609844666||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=4.764e-009|RMSF=2.91 2e-005|Dipole=0.1207695,-0.0473776,-0.0674433|PG=C01 [X(C6H10)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 18:53:56 2017. 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.chk" ------------------------------ WLT_exercise 1_cyclohexene_opt ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.019946153,0.5720566547,0.6073301896 C,0,-4.4838259038,0.5549067659,0.6622525653 C,0,-3.9208945443,1.9824700735,0.6721174859 C,0,-4.4450806813,2.7696870352,1.883924337 C,0,-5.915907701,2.5703490962,2.1058131625 C,0,-6.6171373057,1.5791013031,1.5462347622 H,0,-2.8165348396,1.9583912037,0.6840077203 H,0,-4.1519386393,0.0183881555,1.5719799361 H,0,-4.0796003934,-0.0100693916,-0.1966640723 H,0,-6.357328354,0.8055859069,-0.4244560395 H,0,-6.412959576,-0.4386240491,0.8344157965 H,0,-3.902459337,2.455638113,2.8003762203 H,0,-4.2233741031,3.8473278666,1.7534092211 H,0,-6.3802099723,3.2897100425,2.7780379113 H,0,-7.682375241,1.4564276994,1.7337526302 H,0,-4.2110992552,2.5027682446,-0.2609844666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1104 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1079 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1047 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1047 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1104 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1079 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3369 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5058 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.8267 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.693 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 108.6207 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.0437 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.934 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8808 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5327 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.0956 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.6078 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.2757 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.3418 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.878 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.2743 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.6105 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.0951 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.5344 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 106.3423 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.503 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.8258 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.6949 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.6228 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 110.0432 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.9344 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 123.4105 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 114.9325 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 121.6495 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4117 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 114.9325 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 121.6495 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -44.2101 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 76.8833 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -166.5208 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 76.9071 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -161.9995 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -45.4036 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -167.0527 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -45.9593 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 70.6366 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 15.918 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -164.9809 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -105.8866 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) 73.2146 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 138.5635 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -42.3354 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 59.3274 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -178.4704 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -61.7238 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -61.7217 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 60.4805 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 177.227 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -178.4668 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -56.2646 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 60.4819 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -44.23 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 76.8873 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -167.0714 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -166.5366 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -45.4193 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 70.622 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 76.8661 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -162.0166 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -45.9753 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 15.9395 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -165.0379 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -105.8635 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 73.1591 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 138.5852 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) -42.3922 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -1.4786 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) 179.4789 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 179.5625 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) 0.52 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 -6.019946 0.572057 0.607330 2 6 0 -4.483826 0.554907 0.662253 3 6 0 -3.920895 1.982470 0.672117 4 6 0 -4.445081 2.769687 1.883924 5 6 0 -5.915908 2.570349 2.105813 6 6 0 -6.617137 1.579101 1.546235 7 1 0 -2.816535 1.958391 0.684008 8 1 0 -4.151939 0.018388 1.571980 9 1 0 -4.079600 -0.010069 -0.196664 10 1 0 -6.357328 0.805586 -0.424456 11 1 0 -6.412960 -0.438624 0.834416 12 1 0 -3.902459 2.455638 2.800376 13 1 0 -4.223374 3.847328 1.753409 14 1 0 -6.380210 3.289710 2.778038 15 1 0 -7.682375 1.456428 1.733753 16 1 0 -4.211099 2.502768 -0.260984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537197 0.000000 3 C 2.529720 1.534577 0.000000 4 C 2.989895 2.529671 1.537191 0.000000 5 C 2.499890 2.862994 2.526096 1.500767 0.000000 6 C 1.500772 2.526147 2.862955 2.499872 1.336945 7 H 3.491367 2.179473 1.104686 2.179487 3.464410 8 H 2.174063 1.107071 2.172729 2.784401 3.147867 9 H 2.179500 1.104687 2.179491 3.491342 3.915608 10 H 1.110381 2.180318 2.919544 3.583714 3.116329 11 H 1.107927 2.176764 3.478279 3.907336 3.304154 12 H 3.583445 2.919305 2.180301 1.110382 2.132968 13 H 3.907502 3.478289 2.176782 1.107925 2.149310 14 H 3.496770 3.943598 3.491706 2.194217 1.088551 15 H 2.194222 3.491643 3.943669 3.496752 2.121240 16 H 2.784519 2.172766 1.107072 2.174081 2.917648 6 7 8 9 10 6 C 0.000000 7 H 3.915594 0.000000 8 H 2.917823 2.517024 0.000000 9 H 3.464427 2.499151 1.770351 0.000000 10 H 2.132944 3.885212 3.077203 2.430067 0.000000 11 H 2.149323 4.324647 2.421792 2.586764 1.770851 12 H 3.116194 2.430124 2.740691 3.885015 4.375911 13 H 3.304221 2.586677 3.833901 4.324693 4.306861 14 H 2.121239 4.342482 4.137791 5.003019 4.053068 15 H 1.088551 5.003033 3.815509 4.342477 2.614806 16 H 3.147733 1.770358 3.087945 2.517098 2.741067 11 12 13 14 15 11 H 0.000000 12 H 4.306317 0.000000 13 H 4.899818 1.770855 0.000000 14 H 4.204666 2.614464 2.452089 0.000000 15 H 2.451825 4.052638 4.204935 2.479333 0.000000 16 H 3.834042 3.077241 2.421936 3.815754 4.138063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490578 0.054209 -0.114374 2 6 0 -0.700873 -1.193783 0.312074 3 6 0 0.701026 -1.193691 -0.312111 4 6 0 1.490546 0.054364 0.114473 5 6 0 0.666968 1.306973 0.043815 6 6 0 -0.667084 1.306900 -0.044095 7 1 0 1.249513 -2.107484 -0.021464 8 1 0 -0.616199 -1.219037 1.415613 9 1 0 -1.249270 -2.107631 0.021422 10 1 0 -1.858637 -0.070240 -1.154561 11 1 0 -2.394540 0.158064 0.517741 12 1 0 1.858285 -0.070002 1.154786 13 1 0 2.394694 0.158247 -0.517367 14 1 0 1.236556 2.233646 0.086104 15 1 0 -1.236843 2.233517 -0.085316 16 1 0 0.616408 -1.218905 -1.415656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116778 4.5411769 2.5448519 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 146.4429534041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_exercise 1_cyclohexene_opt.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) = -0.618500125944E-02 A.U. after 2 cycles NFock= 1 Conv=0.77D-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=8.41D-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=3.00D-09 Max=1.60D-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 -- -1.07421 -0.94994 -0.94373 -0.78957 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61395 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47268 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245271 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156635 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156637 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 0.877968 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867556 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877965 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860946 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867458 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860947 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 0.867456 0.000000 0.000000 0.000000 14 H 0.000000 0.867977 0.000000 0.000000 15 H 0.000000 0.000000 0.867976 0.000000 16 H 0.000000 0.000000 0.000000 0.867546 Mulliken charges: 1 1 C -0.256197 2 C -0.245271 3 C -0.245267 4 C -0.256197 5 C -0.156635 6 C -0.156637 7 H 0.122032 8 H 0.132444 9 H 0.122035 10 H 0.139054 11 H 0.132542 12 H 0.139053 13 H 0.132544 14 H 0.132023 15 H 0.132024 16 H 0.132454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015398 2 C 0.009208 3 C 0.009219 4 C 0.015399 5 C -0.024612 6 C -0.024613 APT charges: 1 1 C -0.292185 2 C -0.217300 3 C -0.217291 4 C -0.292182 5 C -0.129085 6 C -0.129090 7 H 0.113932 8 H 0.117538 9 H 0.113938 10 H 0.132903 11 H 0.134528 12 H 0.132882 13 H 0.134539 14 H 0.139644 15 H 0.139647 16 H 0.117554 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024755 2 C 0.014177 3 C 0.014195 4 C -0.024760 5 C 0.010559 6 C 0.010557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3716 Z= 0.0011 Tot= 0.3716 N-N= 1.464429534041D+02 E-N=-2.509605368911D+02 KE=-2.116785332637D+01 Exact polarizability: 59.571 0.001 39.688 2.188 0.002 28.850 Approx polarizability: 42.264 0.001 26.399 1.780 0.001 20.189 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 --- -5.1786 -4.8723 -3.7658 0.0074 0.0090 0.0837 Low frequencies --- 119.2400 243.5482 343.2587 Diagonal vibrational polarizability: 3.6315827 1.9682390 6.5560641 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 -- 119.2400 243.5482 343.2587 Red. masses -- 1.7420 1.7373 1.8424 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8595 0.2428 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 2 6 0.01 -0.04 -0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 3 6 0.01 0.04 -0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 4 6 -0.02 -0.01 0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 5 6 0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 6 6 0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 7 1 0.01 0.00 -0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 8 1 0.02 -0.21 -0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 9 1 0.01 0.00 -0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 10 1 -0.30 0.02 0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.17 11 1 0.15 0.05 0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 12 1 -0.30 -0.02 0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.17 13 1 0.15 -0.05 0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 14 1 0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 15 1 0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 16 1 0.02 0.21 -0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 4 5 6 A A A Frequencies -- 469.4446 480.1100 672.2029 Red. masses -- 2.7732 4.2419 1.7015 Frc consts -- 0.3601 0.5761 0.4530 IR Inten -- 7.2783 0.2504 43.4600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.01 0.27 0.00 0.04 -0.05 -0.05 -0.04 2 6 0.14 0.16 -0.06 0.04 -0.17 0.05 -0.03 0.01 -0.03 3 6 0.14 -0.16 -0.06 -0.04 -0.17 -0.05 -0.03 -0.01 -0.03 4 6 -0.05 -0.09 0.01 -0.27 0.00 -0.04 -0.05 0.05 -0.04 5 6 -0.11 -0.10 0.01 -0.01 0.19 0.08 0.09 0.12 0.00 6 6 -0.11 0.10 0.01 0.01 0.19 -0.08 0.09 -0.12 0.00 7 1 0.05 -0.13 0.22 0.13 -0.04 0.01 0.00 0.09 0.27 8 1 0.31 0.38 -0.05 0.07 -0.29 0.04 0.10 0.28 -0.01 9 1 0.05 0.13 0.22 -0.13 -0.04 -0.01 0.00 -0.09 0.27 10 1 -0.20 0.09 0.08 0.32 -0.07 0.03 -0.34 -0.01 0.08 11 1 0.04 -0.04 0.17 0.24 0.02 0.01 0.11 0.07 0.20 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 -0.03 -0.14 0.05 0.12 0.09 0.24 0.01 0.14 0.31 15 1 -0.03 0.14 0.05 -0.12 0.09 -0.24 0.01 -0.14 0.31 16 1 0.31 -0.38 -0.05 -0.07 -0.29 -0.04 0.10 -0.28 -0.02 7 8 9 A A A Frequencies -- 764.0020 806.1508 918.5176 Red. masses -- 1.3110 1.3468 2.3144 Frc consts -- 0.4508 0.5157 1.1504 IR Inten -- 31.3210 6.5453 18.4929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 2 6 -0.01 0.01 -0.05 0.01 -0.04 -0.05 0.09 0.13 0.04 3 6 -0.01 -0.01 -0.05 -0.01 -0.04 0.06 0.09 -0.13 0.04 4 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 -0.12 -0.02 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 -0.05 0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 7 1 -0.03 0.04 0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 8 1 0.15 0.16 -0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 9 1 -0.03 -0.04 0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 10 1 0.13 0.11 -0.05 -0.33 0.10 0.06 0.01 -0.07 -0.03 11 1 -0.13 -0.08 -0.11 0.25 -0.03 0.27 -0.23 0.03 -0.17 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 0.05 0.07 -0.57 0.05 0.01 -0.24 0.02 0.12 0.04 15 1 0.05 -0.07 -0.57 -0.05 0.01 0.24 0.02 -0.12 0.04 16 1 0.15 -0.16 -0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 10 11 12 A A A Frequencies -- 929.2071 942.4549 960.7626 Red. masses -- 1.6652 1.5033 1.9398 Frc consts -- 0.8471 0.7867 1.0550 IR Inten -- 5.9409 4.4466 0.6174 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 2 6 0.07 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 3 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 4 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 5 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 6 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 7 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 8 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 9 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 10 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 11 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 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 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 15 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 16 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 13 14 15 A A A Frequencies -- 995.0744 1027.9982 1071.6907 Red. masses -- 1.9159 2.1207 2.0041 Frc consts -- 1.1177 1.3205 1.3561 IR Inten -- 15.7921 9.1514 0.9122 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 2 6 -0.05 0.10 -0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 3 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 4 6 0.14 0.02 0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 5 6 -0.05 0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 6 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 7 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 -0.01 -0.04 -0.13 8 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 9 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 0.01 -0.04 0.13 10 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 0.29 0.33 -0.06 11 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 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 -0.32 0.23 -0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 15 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 0.01 -0.04 0.21 16 1 0.04 0.05 -0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 16 17 18 A A A Frequencies -- 1108.8492 1122.2481 1156.1700 Red. masses -- 1.1194 1.2309 1.1447 Frc consts -- 0.8110 0.9134 0.9016 IR Inten -- 4.2299 1.7861 0.9635 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 0.04 -0.03 0.05 0.03 0.05 0.03 2 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 -0.01 -0.03 3 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 4 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 5 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 6 6 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 7 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 8 1 -0.26 0.18 0.02 -0.27 0.24 0.01 -0.17 0.19 -0.01 9 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 10 1 0.08 0.46 -0.05 0.09 -0.17 0.04 0.10 -0.05 0.01 11 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 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 -0.09 0.06 0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 15 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 16 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 -0.17 -0.19 -0.01 19 20 21 A A A Frequencies -- 1168.7639 1184.4611 1193.2703 Red. masses -- 1.2399 1.4385 1.3885 Frc consts -- 0.9979 1.1890 1.1648 IR Inten -- 0.1139 1.4597 0.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 2 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 3 6 0.05 0.04 0.05 0.08 0.02 -0.10 -0.03 -0.06 -0.06 4 6 -0.01 -0.04 -0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 5 6 0.01 0.02 -0.01 0.00 0.00 0.02 0.02 -0.04 0.01 6 6 -0.01 0.02 0.01 0.00 0.00 -0.02 0.02 0.04 0.01 7 1 0.42 0.23 -0.07 0.04 0.04 0.04 0.07 0.02 -0.04 8 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 9 1 -0.42 0.23 0.07 -0.04 0.04 -0.04 0.07 -0.02 -0.04 10 1 -0.02 -0.27 0.05 -0.07 0.49 -0.04 0.04 -0.46 0.08 11 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 12 1 0.02 -0.27 -0.05 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 0.34 -0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 15 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 16 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0386 1268.1491 1269.7096 Red. masses -- 1.0651 1.0976 1.1223 Frc consts -- 0.9433 1.0400 1.0660 IR Inten -- 0.9928 58.7033 0.0086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.06 0.01 0.02 -0.07 0.00 -0.02 2 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.02 0.00 0.01 0.06 -0.01 0.02 0.07 0.00 0.02 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.18 -0.10 0.02 0.01 0.03 0.08 0.07 0.03 -0.07 8 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 9 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 -0.07 0.03 0.07 10 1 0.03 0.23 -0.06 -0.46 0.03 0.18 0.45 -0.04 -0.18 11 1 0.01 0.31 -0.03 -0.26 -0.04 -0.41 0.25 0.04 0.41 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 0.23 -0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 15 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 16 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 25 26 27 A A A Frequencies -- 1283.5556 1288.9976 1293.2480 Red. masses -- 2.0698 1.1013 1.2396 Frc consts -- 2.0091 1.0781 1.2215 IR Inten -- 0.0499 19.3841 8.7580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 2 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 3 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 4 6 0.03 0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 5 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 7 1 0.09 0.10 0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 8 1 -0.33 0.25 0.05 0.27 0.41 0.01 0.17 0.48 0.02 9 1 -0.09 0.10 -0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 10 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 11 1 -0.10 0.09 -0.12 0.05 -0.02 0.07 -0.03 -0.10 -0.04 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 -0.05 -0.02 -0.07 -0.03 0.10 -0.04 14 1 0.38 -0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 15 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 16 1 0.33 0.25 -0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 28 29 30 A A A Frequencies -- 1308.1436 1323.8434 1344.8659 Red. masses -- 1.8230 1.2996 1.7434 Frc consts -- 1.8380 1.3419 1.8579 IR Inten -- 11.6735 4.0221 25.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 2 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 3 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 4 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.15 0.02 5 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 6 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 -0.28 -0.04 0.35 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 8 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 9 1 -0.28 0.04 0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 10 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 11 1 -0.01 -0.21 0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 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 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 15 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 16 1 -0.37 0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 31 32 33 A A A Frequencies -- 1354.4750 1801.2472 2663.7548 Red. masses -- 2.0068 9.2608 1.0776 Frc consts -- 2.1692 17.7030 4.5051 IR Inten -- 1.0702 0.6475 1.3135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 2 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 3 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 4 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 5 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 6 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 8 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 9 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 10 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.38 11 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 12 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.37 13 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 14 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 15 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 16 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.37 34 35 36 A A A Frequencies -- 2665.6912 2678.0754 2686.6208 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5228 4.5902 4.6343 IR Inten -- 26.5195 10.3154 77.7495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 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 0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 4 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 -0.25 0.42 -0.11 8 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 -0.02 0.03 -0.39 9 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 -0.25 -0.42 -0.11 10 1 0.18 0.06 0.44 0.12 0.04 0.29 -0.08 -0.02 -0.17 11 1 -0.35 0.03 0.22 -0.28 0.03 0.18 0.21 -0.02 -0.13 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 0.22 0.28 0.03 -0.18 0.21 0.02 -0.13 14 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 15 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 16 1 -0.01 -0.01 -0.23 -0.02 -0.03 -0.39 -0.02 -0.03 -0.39 37 38 39 A A A Frequencies -- 2738.7434 2740.1822 2743.7868 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6289 4.6408 4.6339 IR Inten -- 57.4351 2.5826 25.3725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 4 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 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 0.00 -0.01 0.00 0.00 0.01 0.00 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 0.00 0.00 -0.05 0.00 0.00 -0.01 0.04 0.00 0.46 9 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 -0.27 -0.44 -0.15 10 1 0.15 0.06 0.44 -0.15 -0.06 -0.45 0.01 0.00 0.04 11 1 0.41 -0.05 -0.30 -0.41 0.05 0.30 0.00 0.00 0.00 12 1 0.15 -0.06 0.44 0.15 -0.06 0.45 -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 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 15 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 16 1 0.00 0.00 -0.05 0.00 0.00 0.01 -0.04 0.00 -0.46 40 41 42 A A A Frequencies -- 2745.6941 2747.7633 2759.4580 Red. masses -- 1.0666 1.0549 1.0771 Frc consts -- 4.7374 4.6926 4.8322 IR Inten -- 83.9640 25.2111 48.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 2 6 0.00 -0.01 0.01 0.02 0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.02 -0.03 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 5 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 6 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 7 1 0.06 -0.10 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 8 1 -0.01 0.00 -0.15 0.04 -0.01 0.51 0.00 0.00 0.02 9 1 0.06 0.10 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 10 1 0.00 0.00 0.01 0.04 0.01 0.10 -0.02 -0.01 -0.06 11 1 0.05 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 12 1 0.00 0.00 0.01 0.04 -0.01 0.10 0.02 -0.01 0.06 13 1 0.05 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 14 1 0.36 0.57 0.03 0.10 0.16 0.01 0.37 0.59 0.03 15 1 0.36 -0.57 0.03 0.10 -0.16 0.01 -0.37 0.59 -0.03 16 1 -0.01 0.00 -0.15 0.04 0.01 0.51 0.00 0.00 -0.02 ------------------- - 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 -- 383.03578 397.41707 709.17337 X 1.00000 -0.00001 0.00246 Y 0.00001 1.00000 0.00002 Z -0.00246 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22612 0.21794 0.12213 Rotational constants (GHZ): 4.71168 4.54118 2.54485 Zero-point vibrational energy 356543.8 (Joules/Mol) 85.21601 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.56 350.41 493.87 675.43 690.77 (Kelvin) 967.15 1099.23 1159.87 1321.54 1336.92 1355.98 1382.32 1431.69 1479.06 1541.92 1595.38 1614.66 1663.47 1681.59 1704.17 1716.85 1763.99 1824.58 1826.83 1846.75 1854.58 1860.69 1882.12 1904.71 1934.96 1948.79 2591.59 3832.54 3835.33 3853.15 3865.44 3940.44 3942.51 3947.69 3950.44 3953.41 3970.24 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.944 9.632 Vibration 1 0.609 1.933 3.113 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725179D-49 -49.139555 -113.148007 Total V=0 0.210932D+14 13.324142 30.679971 Vib (Bot) 0.210951D-61 -61.675818 -142.013819 Vib (Bot) 1 0.171413D+01 0.234045 0.538908 Vib (Bot) 2 0.803791D+00 -0.094857 -0.218416 Vib (Bot) 3 0.539830D+00 -0.267743 -0.616501 Vib (Bot) 4 0.359474D+00 -0.444332 -1.023113 Vib (Bot) 5 0.348318D+00 -0.458024 -1.054640 Vib (V=0) 0.613591D+01 0.787879 1.814159 Vib (V=0) 1 0.228557D+01 0.358994 0.826615 Vib (V=0) 2 0.144662D+01 0.160353 0.369226 Vib (V=0) 3 0.123581D+01 0.091952 0.211727 Vib (V=0) 4 0.111581D+01 0.047590 0.109580 Vib (V=0) 5 0.110936D+01 0.045074 0.103787 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117616D+06 5.070466 11.675178 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042601 -0.000046940 0.000008363 2 6 -0.000020030 -0.000016572 0.000023610 3 6 -0.000013084 0.000028776 -0.000004841 4 6 0.000026404 0.000044213 -0.000084231 5 6 -0.000015120 -0.000013499 0.000105731 6 6 -0.000058249 -0.000007974 0.000018841 7 1 0.000023213 0.000002667 0.000001147 8 1 0.000005223 0.000002078 -0.000007565 9 1 0.000004327 -0.000011401 -0.000017808 10 1 -0.000018611 0.000021383 -0.000038225 11 1 0.000000297 0.000022763 0.000004431 12 1 0.000004872 -0.000017385 0.000043618 13 1 -0.000010980 -0.000015669 0.000002094 14 1 0.000012464 0.000021127 -0.000036813 15 1 0.000011622 -0.000004416 -0.000021706 16 1 0.000005052 -0.000009151 0.000003354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105731 RMS 0.000029119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045672 RMS 0.000013444 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 0.00701 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07641 0.07831 0.09213 Eigenvalues --- 0.09507 0.10805 0.10838 0.14154 0.15161 Eigenvalues --- 0.15896 0.24481 0.24781 0.25345 0.25398 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27346 Eigenvalues --- 0.27976 0.32128 0.36328 0.36533 0.38207 Eigenvalues --- 0.43752 0.71705 Angle between quadratic step and forces= 57.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020780 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90488 0.00000 0.00000 -0.00008 -0.00008 2.90481 R2 2.83605 0.00003 0.00000 0.00013 0.00013 2.83618 R3 2.09832 0.00005 0.00000 0.00020 0.00020 2.09851 R4 2.09368 -0.00002 0.00000 -0.00010 -0.00010 2.09358 R5 2.89993 0.00002 0.00000 0.00007 0.00007 2.90000 R6 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R7 2.08756 0.00002 0.00000 0.00009 0.00009 2.08765 R8 2.90487 0.00000 0.00000 -0.00006 -0.00007 2.90481 R9 2.08755 0.00002 0.00000 0.00010 0.00010 2.08765 R10 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R11 2.83604 0.00003 0.00000 0.00014 0.00014 2.83618 R12 2.09832 0.00004 0.00000 0.00019 0.00019 2.09851 R13 2.09367 -0.00002 0.00000 -0.00009 -0.00009 2.09358 R14 2.52646 0.00004 0.00000 0.00003 0.00003 2.52649 R15 2.05706 -0.00001 0.00000 -0.00008 -0.00008 2.05698 R16 2.05706 -0.00001 0.00000 -0.00008 -0.00008 2.05698 A1 1.96360 0.00002 0.00000 0.00014 0.00014 1.96373 A2 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A3 1.91450 0.00000 0.00000 0.00010 0.00010 1.91460 A4 1.89579 -0.00001 0.00000 -0.00026 -0.00026 1.89553 A5 1.92063 -0.00002 0.00000 -0.00009 -0.00009 1.92053 A6 1.84890 0.00001 0.00000 0.00011 0.00011 1.84901 A7 1.93524 -0.00001 0.00000 -0.00002 -0.00002 1.93521 A8 1.91171 0.00000 0.00000 0.00013 0.00013 1.91183 A9 1.92153 0.00000 0.00000 -0.00006 -0.00006 1.92148 A10 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A11 1.92467 0.00000 0.00000 -0.00003 -0.00003 1.92465 A12 1.85601 0.00000 0.00000 -0.00002 -0.00002 1.85599 A13 1.93519 0.00000 0.00000 0.00003 0.00003 1.93521 A14 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A15 1.91306 0.00000 0.00000 -0.00005 -0.00005 1.91302 A16 1.92152 0.00000 0.00000 -0.00005 -0.00005 1.92148 A17 1.91174 0.00000 0.00000 0.00010 0.00010 1.91183 A18 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A19 1.96355 0.00002 0.00000 0.00019 0.00019 1.96373 A20 1.91682 0.00001 0.00000 0.00002 0.00002 1.91684 A21 1.91454 0.00000 0.00000 0.00006 0.00006 1.91460 A22 1.89583 -0.00002 0.00000 -0.00030 -0.00030 1.89553 A23 1.92062 -0.00001 0.00000 -0.00008 -0.00008 1.92053 A24 1.84890 0.00001 0.00000 0.00010 0.00010 1.84901 A25 2.15392 -0.00002 0.00000 -0.00007 -0.00007 2.15385 A26 2.00595 -0.00001 0.00000 -0.00013 -0.00013 2.00583 A27 2.12318 0.00002 0.00000 0.00022 0.00022 2.12340 A28 2.15394 -0.00001 0.00000 -0.00009 -0.00009 2.15385 A29 2.00595 -0.00001 0.00000 -0.00013 -0.00013 2.00583 A30 2.12318 0.00002 0.00000 0.00022 0.00021 2.12340 D1 -0.77161 -0.00001 0.00000 -0.00007 -0.00007 -0.77168 D2 1.34187 0.00000 0.00000 0.00000 0.00000 1.34187 D3 -2.90634 0.00000 0.00000 0.00002 0.00002 -2.90631 D4 1.34228 -0.00001 0.00000 -0.00030 -0.00030 1.34198 D5 -2.82743 -0.00001 0.00000 -0.00023 -0.00023 -2.82766 D6 -0.79244 0.00000 0.00000 -0.00021 -0.00021 -0.79266 D7 -2.91562 0.00000 0.00000 -0.00011 -0.00011 -2.91573 D8 -0.80214 0.00000 0.00000 -0.00004 -0.00004 -0.80218 D9 1.23284 0.00000 0.00000 -0.00002 -0.00002 1.23282 D10 0.27782 0.00000 0.00000 0.00011 0.00011 0.27793 D11 -2.87946 0.00000 0.00000 -0.00024 -0.00024 -2.87970 D12 -1.84807 0.00000 0.00000 0.00019 0.00019 -1.84788 D13 1.27784 -0.00001 0.00000 -0.00015 -0.00015 1.27768 D14 2.41839 0.00001 0.00000 0.00026 0.00026 2.41865 D15 -0.73889 0.00000 0.00000 -0.00009 -0.00009 -0.73898 D16 1.03546 0.00000 0.00000 -0.00019 -0.00019 1.03526 D17 -3.11490 0.00000 0.00000 -0.00024 -0.00024 -3.11513 D18 -1.07728 0.00000 0.00000 -0.00030 -0.00030 -1.07759 D19 -1.07725 -0.00001 0.00000 -0.00034 -0.00034 -1.07759 D20 1.05558 0.00000 0.00000 -0.00038 -0.00038 1.05520 D21 3.09320 -0.00001 0.00000 -0.00045 -0.00045 3.09275 D22 -3.11483 0.00000 0.00000 -0.00030 -0.00030 -3.11513 D23 -0.98200 0.00000 0.00000 -0.00034 -0.00034 -0.98235 D24 1.05561 0.00000 0.00000 -0.00041 -0.00041 1.05520 D25 -0.77196 0.00000 0.00000 0.00028 0.00028 -0.77168 D26 1.34194 0.00000 0.00000 0.00004 0.00004 1.34198 D27 -2.91595 0.00001 0.00000 0.00022 0.00022 -2.91573 D28 -2.90661 0.00000 0.00000 0.00030 0.00030 -2.90631 D29 -0.79272 -0.00001 0.00000 0.00006 0.00006 -0.79266 D30 1.23259 0.00000 0.00000 0.00023 0.00023 1.23282 D31 1.34157 0.00000 0.00000 0.00030 0.00030 1.34187 D32 -2.82772 -0.00001 0.00000 0.00007 0.00007 -2.82766 D33 -0.80242 0.00000 0.00000 0.00024 0.00024 -0.80218 D34 0.27820 -0.00001 0.00000 -0.00027 -0.00027 0.27793 D35 -2.88046 0.00002 0.00000 0.00076 0.00076 -2.87970 D36 -1.84767 -0.00002 0.00000 -0.00021 -0.00021 -1.84788 D37 1.27687 0.00001 0.00000 0.00082 0.00081 1.27768 D38 2.41877 -0.00001 0.00000 -0.00012 -0.00012 2.41865 D39 -0.73988 0.00002 0.00000 0.00090 0.00090 -0.73898 D40 -0.02581 0.00001 0.00000 0.00010 0.00010 -0.02570 D41 3.13250 0.00002 0.00000 0.00048 0.00048 3.13297 D42 3.13396 -0.00002 0.00000 -0.00099 -0.00099 3.13297 D43 0.00908 -0.00001 0.00000 -0.00061 -0.00061 0.00846 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-8.447801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1104 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1104 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3369 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5058 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8267 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.693 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.6207 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0437 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.934 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8808 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5327 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.0956 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6078 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.2757 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3418 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.878 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2743 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.6105 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0951 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.5344 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.3423 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.503 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8258 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.6949 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.6228 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.0432 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9344 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4105 -DE/DX = 0.0 ! ! A26 A(4,5,14) 114.9325 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.6495 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4117 -DE/DX = 0.0 ! ! A29 A(1,6,15) 114.9325 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.6495 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.2101 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.8833 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -166.5208 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.9071 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.9995 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.4036 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -167.0527 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.9593 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6366 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.918 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -164.9809 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -105.8866 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 73.2146 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 138.5635 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -42.3354 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 59.3274 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -178.4704 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -61.7238 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -61.7217 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 60.4805 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 177.227 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -178.4668 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -56.2646 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 60.4819 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -44.23 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.8873 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.0714 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -166.5366 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.4193 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.622 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 76.8661 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -162.0166 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -45.9753 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 15.9395 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -165.0379 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -105.8635 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 73.1591 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 138.5852 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -42.3922 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -1.4786 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.4789 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 179.5625 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.52 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|C6H10|WLT113|14-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||WLT_ exercise 1_cyclohexene_opt||0,1|C,-6.019946153,0.5720566547,0.60733018 96|C,-4.4838259038,0.5549067659,0.6622525653|C,-3.9208945443,1.9824700 735,0.6721174859|C,-4.4450806813,2.7696870352,1.883924337|C,-5.9159077 01,2.5703490962,2.1058131625|C,-6.6171373057,1.5791013031,1.5462347622 |H,-2.8165348396,1.9583912037,0.6840077203|H,-4.1519386393,0.018388155 5,1.5719799361|H,-4.0796003934,-0.0100693916,-0.1966640723|H,-6.357328 354,0.8055859069,-0.4244560395|H,-6.412959576,-0.4386240491,0.83441579 65|H,-3.902459337,2.455638113,2.8003762203|H,-4.2233741031,3.847327866 6,1.7534092211|H,-6.3802099723,3.2897100425,2.7780379113|H,-7.68237524 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5,0.00000797,-0.00001884,-0.00002321,-0.00000267,-0.00000115,-0.000005 22,-0.00000208,0.00000757,-0.00000433,0.00001140,0.00001781,0.00001861 ,-0.00002138,0.00003823,-0.00000030,-0.00002276,-0.00000443,-0.0000048 7,0.00001739,-0.00004362,0.00001098,0.00001567,-0.00000209,-0.00001246 ,-0.00002113,0.00003681,-0.00001162,0.00000442,0.00002171,-0.00000505, 0.00000915,-0.00000335|||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 18:54:01 2017.