Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.67694 -1.086 0. C -2.16184 -1.086 0. C -1.60991 0.32508 0. C -2.15957 1.12961 1.16066 C -3.6747 1.13028 1.16017 C -4.2275 -0.28035 1.15888 H -0.49131 0.29109 0.06271 H -1.78929 -1.63163 0.90656 H -1.78654 -1.63586 -0.90191 H -4.04963 -0.65297 -0.96539 H -4.05254 -2.14022 0.0635 H -1.78355 2.18375 1.09867 H -4.05002 1.6797 2.06229 H -4.04655 1.67688 0.25385 H -3.96149 -0.78607 2.12419 H -5.34604 -0.24528 1.09394 The following ModRedundant input section has been read: 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(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,12) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,13) 1.121 estimate D2E/DX2 ! ! R14 R(5,14) 1.1218 estimate D2E/DX2 ! ! R15 R(6,15) 1.1218 estimate D2E/DX2 ! ! R16 R(6,16) 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(4,3,7) 109.586 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,12) 109.5868 estimate D2E/DX2 ! ! A18 A(5,4,12) 109.5746 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,13) 109.5589 estimate D2E/DX2 ! ! A21 A(4,5,14) 109.3871 estimate D2E/DX2 ! ! A22 A(6,5,13) 109.5649 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.3914 estimate D2E/DX2 ! ! A24 A(13,5,14) 107.4801 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A26 A(1,6,15) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,16) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,15) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.5728 estimate D2E/DX2 ! ! A30 A(15,6,16) 107.4917 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) -65.9633 estimate D2E/DX2 ! ! D12 D(2,1,6,16) 176.4253 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D14 D(10,1,6,15) 173.0046 estimate D2E/DX2 ! ! D15 D(10,1,6,16) 55.3933 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 176.4437 estimate D2E/DX2 ! ! D17 D(11,1,6,15) 55.3981 estimate D2E/DX2 ! ! D18 D(11,1,6,16) -62.2133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D21 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D22 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D23 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D24 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D26 D(2,3,4,12) -176.5742 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D28 D(7,3,4,12) 62.0853 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D30 D(3,4,5,13) 176.6158 estimate D2E/DX2 ! ! D31 D(3,4,5,14) -65.8064 estimate D2E/DX2 ! ! D32 D(12,4,5,6) 176.5828 estimate D2E/DX2 ! ! D33 D(12,4,5,13) -62.0395 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 55.5383 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D36 D(4,5,6,15) 65.8876 estimate D2E/DX2 ! ! D37 D(4,5,6,16) -176.4932 estimate D2E/DX2 ! ! D38 D(13,5,6,1) -176.5268 estimate D2E/DX2 ! ! D39 D(13,5,6,15) -55.4866 estimate D2E/DX2 ! ! D40 D(13,5,6,16) 62.1326 estimate D2E/DX2 ! ! D41 D(14,5,6,1) 65.8893 estimate D2E/DX2 ! ! D42 D(14,5,6,15) -173.0704 estimate D2E/DX2 ! ! D43 D(14,5,6,16) -55.4512 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 -3.676944 -1.086001 0.000000 2 6 0 -2.161838 -1.086001 0.000000 3 6 0 -1.609907 0.325077 0.000000 4 6 0 -2.159570 1.129614 1.160661 5 6 0 -3.674695 1.130275 1.160172 6 6 0 -4.227495 -0.280346 1.158876 7 1 0 -0.491308 0.291086 0.062714 8 1 0 -1.789289 -1.631635 0.906562 9 1 0 -1.786544 -1.635860 -0.901910 10 1 0 -4.049632 -0.652972 -0.965385 11 1 0 -4.052541 -2.140221 0.063502 12 1 0 -1.783547 2.183751 1.098666 13 1 0 -4.050015 1.679703 2.062286 14 1 0 -4.046550 1.676876 0.253849 15 1 0 -3.961491 -0.786068 2.124191 16 1 0 -5.346043 -0.245285 1.093938 --------------------------------------------------------------------- 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 3.934882 3.470079 2.166076 1.120911 2.165649 13 H 3.470061 3.932856 3.470182 2.165481 1.120958 14 H 2.799024 3.354112 2.798040 2.163908 1.121816 15 H 2.164050 2.800160 3.358091 2.800919 2.164245 16 H 2.165501 3.470254 3.934555 3.471082 2.165631 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 3.471063 2.515007 3.820223 4.311814 4.176415 13 H 2.165512 4.311721 4.172714 4.990262 3.822063 14 H 2.163916 3.820562 4.058018 4.173443 2.629588 15 H 1.121760 4.177573 2.629841 3.822280 3.093697 16 H 1.120980 4.991950 3.821986 4.311281 2.467327 11 12 13 14 15 11 H 0.000000 12 H 4.991656 0.000000 13 H 4.311260 2.513863 0.000000 14 H 3.821845 2.468161 1.808443 0.000000 15 H 2.467480 3.822953 2.468136 3.093785 0.000000 16 H 2.515100 4.311800 2.514551 2.467617 1.808550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710151 -1.195812 -0.255988 2 6 0 1.451644 0.054017 0.172568 3 6 0 0.715890 1.306936 -0.257115 4 6 0 -0.709671 1.310073 0.256996 5 6 0 -1.451399 0.060601 -0.172264 6 6 0 -0.715744 -1.192778 0.255864 7 1 0 1.256058 2.210565 0.127625 8 1 0 1.567513 0.054310 1.288336 9 1 0 2.480343 0.051399 -0.272858 10 1 0 0.704033 -1.259961 -1.375911 11 1 0 1.245922 -2.101456 0.130333 12 1 0 -1.245931 2.216024 -0.127867 13 1 0 -2.479906 0.062954 0.273511 14 1 0 -1.567737 0.061428 -1.288030 15 1 0 -0.709984 -1.257725 1.375727 16 1 0 -1.255534 -2.095764 -0.131229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6561640 4.5580984 2.5659100 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 146.1089306572 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=895192. 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) = 0.795062107345E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -- -1.07015 -0.94335 -0.91696 -0.75778 -0.75295 Alpha occ. eigenvalues -- -0.64436 -0.59740 -0.54363 -0.53216 -0.48352 Alpha occ. eigenvalues -- -0.47614 -0.47256 -0.47051 -0.41474 -0.39777 Alpha occ. eigenvalues -- -0.39722 -0.33109 Alpha virt. eigenvalues -- 0.00928 0.15413 0.15617 0.16673 0.17700 Alpha virt. eigenvalues -- 0.17820 0.19127 0.21109 0.21420 0.21465 Alpha virt. eigenvalues -- 0.22022 0.22604 0.22895 0.23536 0.23599 Alpha virt. eigenvalues -- 0.23868 0.23982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.247157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287603 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120287 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.120247 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.287618 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.247142 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 0.883278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867299 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865508 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876606 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883301 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 0.867289 0.000000 0.000000 0.000000 14 H 0.000000 0.852277 0.000000 0.000000 15 H 0.000000 0.000000 0.865507 0.000000 16 H 0.000000 0.000000 0.000000 0.876599 Mulliken charges: 1 1 C -0.247157 2 C -0.287603 3 C -0.120287 4 C -0.120247 5 C -0.287618 6 C -0.247142 7 H 0.116722 8 H 0.147718 9 H 0.132701 10 H 0.134492 11 H 0.123394 12 H 0.116699 13 H 0.132711 14 H 0.147723 15 H 0.134493 16 H 0.123401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010729 2 C -0.007184 3 C -0.003566 4 C -0.003548 5 C -0.007184 6 C 0.010752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= -0.4437 Z= -0.0002 Tot= 0.4437 N-N= 1.461089306572D+02 E-N=-2.506857769591D+02 KE=-2.096852671845D+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 -0.011370711 -0.011523780 -0.012419796 2 6 0.009029625 0.006384990 -0.024512830 3 6 -0.002470375 0.010274261 0.161237970 4 6 0.008809291 -0.005916257 -0.161200463 5 6 0.009220614 0.006077032 0.024495295 6 6 -0.014890442 -0.006408228 0.012366316 7 1 -0.013476855 0.011670139 -0.023257583 8 1 0.001290695 0.003713122 -0.005971307 9 1 -0.001117209 0.001177108 0.006258321 10 1 0.001271301 -0.004446623 0.004544040 11 1 0.000802879 0.006115156 -0.002639822 12 1 0.005956314 -0.016823428 0.023245399 13 1 0.000677577 -0.001460954 -0.006239528 14 1 0.003932705 -0.000162972 0.005981016 15 1 -0.003665624 0.002822672 -0.004548674 16 1 0.006000216 -0.001492235 0.002661647 ------------------------------------------------------------------- Cartesian Forces: Max 0.161237970 RMS 0.034327616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109586291 RMS 0.014181831 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 --- 0.00782 0.00788 0.01034 0.01944 0.02264 Eigenvalues --- 0.03475 0.03588 0.04529 0.04560 0.05073 Eigenvalues --- 0.05381 0.05997 0.06154 0.06941 0.08186 Eigenvalues --- 0.08188 0.08451 0.08592 0.09179 0.09189 Eigenvalues --- 0.11648 0.12218 0.12446 0.16353 0.16457 Eigenvalues --- 0.22368 0.29346 0.29405 0.29527 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31384 0.31385 Eigenvalues --- 0.31386 0.31463 0.31465 0.31467 0.31470 Eigenvalues --- 0.31472 0.31476 RFO step: Lambda=-6.97109607D-02 EMin= 7.82416593D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.03252431 RMS(Int)= 0.00593842 Iteration 2 RMS(Cart)= 0.00703546 RMS(Int)= 0.00226327 Iteration 3 RMS(Cart)= 0.00002125 RMS(Int)= 0.00226317 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00226317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01485 0.00000 0.03057 0.02954 2.89268 R2 2.86291 0.01230 0.00000 0.02821 0.02788 2.89079 R3 2.11985 -0.00605 0.00000 -0.01216 -0.01216 2.10768 R4 2.11825 -0.00617 0.00000 -0.01238 -0.01238 2.10588 R5 2.86327 -0.00687 0.00000 -0.01429 -0.01333 2.84995 R6 2.11983 -0.00620 0.00000 -0.01247 -0.01247 2.10736 R7 2.11838 -0.00599 0.00000 -0.01201 -0.01201 2.10636 R8 2.86376 -0.10959 0.00000 -0.22681 -0.22627 2.63749 R9 2.11814 -0.01510 0.00000 -0.03030 -0.03030 2.08784 R10 2.86317 -0.00684 0.00000 -0.01424 -0.01328 2.84989 R11 2.11821 -0.01511 0.00000 -0.03031 -0.03031 2.08791 R12 2.86307 0.01488 0.00000 0.03063 0.02960 2.89267 R13 2.11830 -0.00596 0.00000 -0.01197 -0.01197 2.10634 R14 2.11992 -0.00622 0.00000 -0.01250 -0.01250 2.10743 R15 2.11982 -0.00606 0.00000 -0.01218 -0.01218 2.10764 R16 2.11834 -0.00619 0.00000 -0.01242 -0.01242 2.10593 A1 1.94271 -0.01373 0.00000 -0.02175 -0.02282 1.91989 A2 1.90946 0.00641 0.00000 0.01419 0.01302 1.92248 A3 1.91248 0.00221 0.00000 0.00040 0.00229 1.91477 A4 1.90952 0.00184 0.00000 0.00109 0.00237 1.91188 A5 1.91244 0.00714 0.00000 0.01526 0.01469 1.92713 A6 1.87599 -0.00350 0.00000 -0.00871 -0.00893 1.86706 A7 1.94364 0.00199 0.00000 0.01363 0.01082 1.95446 A8 1.90933 0.00091 0.00000 -0.00168 -0.00111 1.90822 A9 1.91217 0.00077 0.00000 0.00853 0.00925 1.92142 A10 1.90923 -0.00568 0.00000 -0.02608 -0.02440 1.88483 A11 1.91225 0.00305 0.00000 0.01278 0.01255 1.92480 A12 1.87595 -0.00117 0.00000 -0.00803 -0.00832 1.86762 A13 1.94153 0.02244 0.00000 0.08240 0.07792 2.01945 A14 1.91271 0.00439 0.00000 0.05622 0.04783 1.96054 A15 1.91264 0.00307 0.00000 0.05815 0.04947 1.96211 A16 1.94195 0.02242 0.00000 0.08230 0.07781 2.01976 A17 1.91265 0.00308 0.00000 0.05815 0.04947 1.96212 A18 1.91244 0.00441 0.00000 0.05629 0.04791 1.96035 A19 1.94385 0.00197 0.00000 0.01359 0.01078 1.95463 A20 1.91216 0.00305 0.00000 0.01277 0.01255 1.92471 A21 1.90917 -0.00567 0.00000 -0.02604 -0.02436 1.88481 A22 1.91227 0.00078 0.00000 0.00853 0.00924 1.92151 A23 1.90924 0.00091 0.00000 -0.00168 -0.00111 1.90813 A24 1.87588 -0.00117 0.00000 -0.00803 -0.00832 1.86757 A25 1.94248 -0.01372 0.00000 -0.02167 -0.02273 1.91975 A26 1.90958 0.00185 0.00000 0.00111 0.00239 1.91197 A27 1.91233 0.00712 0.00000 0.01523 0.01466 1.92699 A28 1.90974 0.00640 0.00000 0.01412 0.01294 1.92268 A29 1.91241 0.00221 0.00000 0.00040 0.00229 1.91470 A30 1.87608 -0.00350 0.00000 -0.00872 -0.00894 1.86714 D1 -0.96330 0.00701 0.00000 0.03598 0.03473 -0.92857 D2 1.14929 0.00178 0.00000 0.01098 0.01037 1.15966 D3 -3.08159 0.00134 0.00000 0.00524 0.00501 -3.07658 D4 1.14914 0.00472 0.00000 0.03277 0.03148 1.18063 D5 -3.02145 -0.00051 0.00000 0.00776 0.00712 -3.01433 D6 -0.96914 -0.00094 0.00000 0.00202 0.00176 -0.96738 D7 -3.08143 0.00553 0.00000 0.03076 0.02967 -3.05176 D8 -0.96884 0.00030 0.00000 0.00576 0.00531 -0.96353 D9 1.08347 -0.00013 0.00000 0.00002 -0.00005 1.08342 D10 0.96137 0.00302 0.00000 0.02094 0.01819 0.97956 D11 -1.15128 0.00263 0.00000 0.01651 0.01507 -1.13621 D12 3.07920 0.00163 0.00000 0.01753 0.01589 3.09509 D13 -1.15104 0.00262 0.00000 0.01648 0.01504 -1.13600 D14 3.01950 0.00223 0.00000 0.01205 0.01192 3.03142 D15 0.96679 0.00123 0.00000 0.01307 0.01274 0.97953 D16 3.07952 0.00162 0.00000 0.01749 0.01584 3.09537 D17 0.96688 0.00123 0.00000 0.01306 0.01272 0.97960 D18 -1.08583 0.00023 0.00000 0.01408 0.01354 -1.07229 D19 0.96442 -0.01379 0.00000 -0.10864 -0.11030 0.85412 D20 3.08217 0.00768 0.00000 0.05601 0.05740 3.13956 D21 -1.14823 -0.01242 0.00000 -0.09791 -0.09953 -1.24777 D22 0.96952 0.00905 0.00000 0.06674 0.06816 1.03767 D23 3.08266 -0.00946 0.00000 -0.08037 -0.08245 3.00022 D24 -1.08277 0.01202 0.00000 0.08428 0.08525 -0.99752 D25 -0.96406 0.02109 0.00000 0.14657 0.15009 -0.81398 D26 -3.08180 -0.00117 0.00000 -0.01703 -0.01691 -3.09871 D27 -3.08185 -0.00115 0.00000 -0.01694 -0.01682 -3.09867 D28 1.08359 -0.02341 0.00000 -0.18054 -0.18381 0.89978 D29 0.96409 -0.01381 0.00000 -0.10870 -0.11036 0.85373 D30 3.08253 -0.00947 0.00000 -0.08046 -0.08254 2.99999 D31 -1.14854 -0.01243 0.00000 -0.09797 -0.09959 -1.24813 D32 3.08195 0.00767 0.00000 0.05596 0.05735 3.13931 D33 -1.08279 0.01201 0.00000 0.08420 0.08517 -0.99762 D34 0.96933 0.00905 0.00000 0.06670 0.06812 1.03744 D35 -0.96260 0.00698 0.00000 0.03589 0.03464 -0.92796 D36 1.14995 0.00471 0.00000 0.03271 0.03143 1.18138 D37 -3.08039 0.00551 0.00000 0.03065 0.02956 -3.05083 D38 -3.08097 0.00133 0.00000 0.00518 0.00495 -3.07602 D39 -0.96842 -0.00094 0.00000 0.00200 0.00174 -0.96669 D40 1.08442 -0.00014 0.00000 -0.00007 -0.00013 1.08428 D41 1.14999 0.00176 0.00000 0.01091 0.01030 1.16029 D42 -3.02065 -0.00051 0.00000 0.00773 0.00709 -3.01356 D43 -0.96781 0.00029 0.00000 0.00566 0.00522 -0.96259 Item Value Threshold Converged? Maximum Force 0.109586 0.000450 NO RMS Force 0.014182 0.000300 NO Maximum Displacement 0.167502 0.001800 NO RMS Displacement 0.036185 0.001200 NO Predicted change in Energy=-4.169650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.692270 -1.090816 -0.013486 2 6 0 -2.161721 -1.082009 0.008919 3 6 0 -1.606345 0.317865 0.088638 4 6 0 -2.164917 1.135666 1.072087 5 6 0 -3.670923 1.128981 1.151231 6 6 0 -4.237528 -0.292869 1.172296 7 1 0 -0.501738 0.330822 0.107222 8 1 0 -1.802301 -1.646517 0.900967 9 1 0 -1.762633 -1.605390 -0.890650 10 1 0 -4.065154 -0.645742 -0.965771 11 1 0 -4.062594 -2.141280 0.021612 12 1 0 -1.750216 2.159603 1.054225 13 1 0 -4.012962 1.690885 2.051043 14 1 0 -4.065131 1.670223 0.259416 15 1 0 -3.960306 -0.803088 2.124535 16 1 0 -5.350674 -0.254333 1.135837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530738 0.000000 3 C 2.519106 1.508127 0.000000 4 C 2.910068 2.459353 1.395698 0.000000 5 C 2.506894 2.910506 2.459572 1.508099 0.000000 6 C 1.529740 2.507023 2.910401 2.519220 1.530733 7 H 3.495014 2.182040 1.104839 2.084443 3.430852 8 H 2.171868 1.115169 2.134731 2.810928 3.355260 9 H 2.181215 1.114640 2.163872 3.395225 3.909939 10 H 1.115339 2.182523 2.843600 3.307140 2.790475 11 H 1.114381 2.176128 3.476355 3.929764 3.481960 12 H 3.934058 3.430751 2.084480 1.104873 2.181905 13 H 3.478935 3.909771 3.395295 2.163769 1.114626 14 H 2.799435 3.355667 2.811346 2.134713 1.115203 15 H 2.173882 2.790795 3.307952 2.844263 2.182648 16 H 2.184251 3.482013 3.929891 3.476379 2.176088 6 7 8 9 10 6 C 0.000000 7 H 3.934400 0.000000 8 H 2.799341 2.496270 0.000000 9 H 3.479017 2.516848 1.792528 0.000000 10 H 2.173836 3.847457 3.099478 2.495630 0.000000 11 H 2.184330 4.335702 2.475274 2.531643 1.792084 12 H 3.495037 2.408309 3.809561 4.237672 4.160443 13 H 2.181263 4.237560 4.165087 4.958121 3.816244 14 H 2.171820 3.809847 4.066049 4.165788 2.620072 15 H 1.115317 4.161370 2.620206 3.816385 3.096085 16 H 1.114410 4.991257 3.818939 4.336593 2.494498 11 12 13 14 15 11 H 0.000000 12 H 4.991090 0.000000 13 H 4.336651 2.516618 0.000000 14 H 3.818915 2.496007 1.792506 0.000000 15 H 2.494695 3.848065 2.495611 3.099504 0.000000 16 H 2.541892 4.335557 2.531985 2.474803 1.792144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704950 -1.210496 -0.280038 2 6 0 1.446956 0.054607 0.158255 3 6 0 0.680066 1.306731 -0.186000 4 6 0 -0.665156 1.314227 0.185881 5 6 0 -1.446273 0.070854 -0.157982 6 6 0 -0.718595 -1.202670 0.279927 7 1 0 1.209662 2.223519 0.129749 8 1 0 1.592691 0.032873 1.263646 9 1 0 2.460928 0.083211 -0.303767 10 1 0 0.667660 -1.267834 -1.393278 11 1 0 1.256939 -2.111564 0.073839 12 1 0 -1.184564 2.236826 -0.129984 13 1 0 -2.459675 0.111084 0.304391 14 1 0 -1.592705 0.050743 -1.263346 15 1 0 -0.682048 -1.261067 1.393115 16 1 0 -1.280574 -2.097314 -0.074617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6672348 4.6338922 2.5780975 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 146.5649958551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000009 -0.003622 0.001668 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.367812234325E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 -0.004093301 -0.005129303 -0.003974449 2 6 0.001137729 0.001757820 -0.020476393 3 6 0.009994548 -0.011545028 0.098148986 4 6 -0.007022877 0.013598460 -0.098122090 5 6 0.002035875 0.000410445 0.020459143 6 6 -0.006273623 -0.001943775 0.003939793 7 1 -0.004573929 0.005952348 -0.022304245 8 1 0.000891038 0.000500707 -0.002846065 9 1 -0.001661571 0.000788010 0.003486144 10 1 0.001826906 -0.002857866 0.003069805 11 1 0.000513234 0.004543655 -0.000934652 12 1 0.003868553 -0.006449309 0.022295052 13 1 0.000120162 -0.001834655 -0.003478083 14 1 0.000797667 0.000640442 0.002853618 15 1 -0.001984812 0.002752094 -0.003070398 16 1 0.004424403 -0.001184044 0.000953835 ------------------------------------------------------------------- Cartesian Forces: Max 0.098148986 RMS 0.021377074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038406495 RMS 0.006673987 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= 4.86D-01 DXNew= 5.0454D-01 1.4584D+00 Trust test= 1.02D+00 RLast= 4.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.00788 0.00897 0.01538 0.01821 Eigenvalues --- 0.02957 0.03407 0.04380 0.04519 0.05073 Eigenvalues --- 0.05418 0.05980 0.06166 0.07165 0.08002 Eigenvalues --- 0.08003 0.08808 0.09275 0.09321 0.09421 Eigenvalues --- 0.12113 0.12656 0.12729 0.16739 0.16744 Eigenvalues --- 0.22262 0.29369 0.29404 0.29881 0.30483 Eigenvalues --- 0.30841 0.30881 0.31373 0.31383 0.31385 Eigenvalues --- 0.31415 0.31435 0.31464 0.31466 0.31468 Eigenvalues --- 0.31474 0.33359 RFO step: Lambda=-1.33213251D-02 EMin= 7.52340512D-03 Quartic linear search produced a step of 0.75499. Iteration 1 RMS(Cart)= 0.04251245 RMS(Int)= 0.01423410 Iteration 2 RMS(Cart)= 0.00898514 RMS(Int)= 0.00836387 Iteration 3 RMS(Cart)= 0.00019482 RMS(Int)= 0.00836162 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00836162 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00836162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89268 0.00501 0.02230 -0.01136 0.00701 2.89969 R2 2.89079 0.00504 0.02105 -0.00647 0.01296 2.90375 R3 2.10768 -0.00437 -0.00918 -0.00783 -0.01701 2.09067 R4 2.10588 -0.00448 -0.00934 -0.00809 -0.01744 2.08844 R5 2.84995 -0.00132 -0.01006 0.01111 0.00429 2.85424 R6 2.10736 -0.00224 -0.00942 0.00341 -0.00601 2.10135 R7 2.10636 -0.00378 -0.00907 -0.00494 -0.01401 2.09235 R8 2.63749 -0.03841 -0.17083 0.07072 -0.09656 2.54092 R9 2.08784 -0.00488 -0.02287 0.01123 -0.01165 2.07620 R10 2.84989 -0.00131 -0.01003 0.01110 0.00431 2.85421 R11 2.08791 -0.00489 -0.02288 0.01120 -0.01168 2.07623 R12 2.89267 0.00502 0.02234 -0.01139 0.00703 2.89969 R13 2.10634 -0.00377 -0.00903 -0.00495 -0.01398 2.09235 R14 2.10743 -0.00225 -0.00943 0.00338 -0.00605 2.10137 R15 2.10764 -0.00437 -0.00919 -0.00782 -0.01702 2.09063 R16 2.10593 -0.00449 -0.00937 -0.00809 -0.01747 2.08846 A1 1.91989 -0.00380 -0.01723 0.01838 -0.00326 1.91663 A2 1.92248 0.00245 0.00983 0.00047 0.00798 1.93047 A3 1.91477 -0.00013 0.00173 -0.01333 -0.00656 1.90822 A4 1.91188 0.00000 0.00179 -0.00326 0.00232 1.91420 A5 1.92713 0.00280 0.01109 -0.00431 0.00564 1.93277 A6 1.86706 -0.00118 -0.00674 0.00145 -0.00605 1.86101 A7 1.95446 -0.00074 0.00817 -0.00528 -0.00103 1.95343 A8 1.90822 0.00048 -0.00084 -0.00471 -0.00589 1.90233 A9 1.92142 0.00048 0.00698 -0.00727 0.00186 1.92328 A10 1.88483 -0.00212 -0.01842 0.00763 -0.00731 1.87752 A11 1.92480 0.00273 0.00948 0.01004 0.01823 1.94303 A12 1.86762 -0.00090 -0.00628 -0.00001 -0.00672 1.86090 A13 2.01945 0.01057 0.05883 0.04266 0.08084 2.10029 A14 1.96054 -0.00002 0.03611 0.02357 0.02322 1.98376 A15 1.96211 0.00652 0.03735 0.11594 0.12391 2.08602 A16 2.01976 0.01055 0.05875 0.04258 0.08068 2.10044 A17 1.96212 0.00653 0.03735 0.11590 0.12388 2.08600 A18 1.96035 -0.00001 0.03617 0.02357 0.02331 1.98366 A19 1.95463 -0.00075 0.00814 -0.00529 -0.00108 1.95355 A20 1.92471 0.00273 0.00947 0.01004 0.01824 1.94295 A21 1.88481 -0.00211 -0.01839 0.00765 -0.00727 1.87754 A22 1.92151 0.00048 0.00697 -0.00732 0.00180 1.92330 A23 1.90813 0.00048 -0.00084 -0.00469 -0.00586 1.90227 A24 1.86757 -0.00090 -0.00628 0.00000 -0.00670 1.86087 A25 1.91975 -0.00379 -0.01716 0.01841 -0.00316 1.91659 A26 1.91197 0.00001 0.00180 -0.00327 0.00232 1.91428 A27 1.92699 0.00279 0.01107 -0.00427 0.00565 1.93265 A28 1.92268 0.00243 0.00977 0.00043 0.00788 1.93056 A29 1.91470 -0.00013 0.00173 -0.01332 -0.00656 1.90814 A30 1.86714 -0.00118 -0.00675 0.00143 -0.00607 1.86107 D1 -0.92857 0.00417 0.02622 0.01899 0.04166 -0.88691 D2 1.15966 0.00137 0.00783 0.02206 0.02803 1.18769 D3 -3.07658 0.00084 0.00378 0.01501 0.01749 -3.05908 D4 1.18063 0.00329 0.02377 0.02708 0.04758 1.22820 D5 -3.01433 0.00049 0.00538 0.03016 0.03395 -2.98038 D6 -0.96738 -0.00004 0.00133 0.02311 0.02341 -0.94397 D7 -3.05176 0.00323 0.02240 0.02113 0.04097 -3.01078 D8 -0.96353 0.00042 0.00401 0.02420 0.02735 -0.93618 D9 1.08342 -0.00011 -0.00004 0.01716 0.01681 1.10023 D10 0.97956 0.00250 0.01373 0.05062 0.05775 1.03731 D11 -1.13621 0.00188 0.01138 0.04048 0.04850 -1.08770 D12 3.09509 0.00166 0.01199 0.04325 0.05115 -3.13695 D13 -1.13600 0.00188 0.01136 0.04044 0.04844 -1.08755 D14 3.03142 0.00126 0.00900 0.03030 0.03920 3.07062 D15 0.97953 0.00105 0.00962 0.03308 0.04184 1.02137 D16 3.09537 0.00166 0.01196 0.04321 0.05107 -3.13675 D17 0.97960 0.00104 0.00961 0.03307 0.04182 1.02142 D18 -1.07229 0.00083 0.01022 0.03585 0.04447 -1.02782 D19 0.85412 -0.01197 -0.08327 -0.13015 -0.21468 0.63944 D20 3.13956 0.00775 0.04333 0.10453 0.14596 -2.99766 D21 -1.24777 -0.01071 -0.07515 -0.12610 -0.20201 -1.44978 D22 1.03767 0.00901 0.05146 0.10858 0.15863 1.19630 D23 3.00022 -0.00991 -0.06225 -0.13598 -0.19965 2.80057 D24 -0.99752 0.00982 0.06436 0.09870 0.16099 -0.83653 D25 -0.81398 0.01578 0.11331 0.16733 0.29450 -0.51948 D26 -3.09871 -0.00087 -0.01276 -0.02365 -0.03826 -3.13697 D27 -3.09867 -0.00086 -0.01270 -0.02366 -0.03824 -3.13692 D28 0.89978 -0.01750 -0.13878 -0.21464 -0.37100 0.52878 D29 0.85373 -0.01198 -0.08332 -0.13013 -0.21469 0.63904 D30 2.99999 -0.00992 -0.06232 -0.13602 -0.19976 2.80023 D31 -1.24813 -0.01072 -0.07519 -0.12610 -0.20206 -1.45019 D32 3.13931 0.00775 0.04330 0.10447 0.14588 -2.99800 D33 -0.99762 0.00981 0.06430 0.09858 0.16082 -0.83680 D34 1.03744 0.00900 0.05143 0.10850 0.15851 1.19596 D35 -0.92796 0.00416 0.02615 0.01890 0.04152 -0.88644 D36 1.18138 0.00329 0.02373 0.02698 0.04743 1.22882 D37 -3.05083 0.00321 0.02231 0.02098 0.04074 -3.01009 D38 -3.07602 0.00083 0.00374 0.01497 0.01741 -3.05862 D39 -0.96669 -0.00004 0.00131 0.02304 0.02333 -0.94336 D40 1.08428 -0.00011 -0.00010 0.01704 0.01664 1.10092 D41 1.16029 0.00136 0.00778 0.02201 0.02794 1.18822 D42 -3.01356 0.00049 0.00535 0.03008 0.03386 -2.97970 D43 -0.96259 0.00042 0.00394 0.02408 0.02716 -0.93543 Item Value Threshold Converged? Maximum Force 0.038406 0.000450 NO RMS Force 0.006674 0.000300 NO Maximum Displacement 0.192587 0.001800 NO RMS Displacement 0.043732 0.001200 NO Predicted change in Energy=-3.454602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.687281 -1.083173 -0.020755 2 6 0 -2.153565 -1.106639 0.020462 3 6 0 -1.572763 0.277209 0.190551 4 6 0 -2.190456 1.181873 0.970284 5 6 0 -3.690875 1.145613 1.139637 6 6 0 -4.228542 -0.291002 1.179508 7 1 0 -0.480212 0.313440 0.080501 8 1 0 -1.824143 -1.718089 0.888868 9 1 0 -1.754375 -1.602343 -0.885558 10 1 0 -4.044545 -0.624025 -0.961778 11 1 0 -4.069481 -2.120076 -0.009774 12 1 0 -1.758467 2.185992 1.081006 13 1 0 -4.007205 1.697462 2.045919 14 1 0 -4.139693 1.676020 0.271435 15 1 0 -3.932394 -0.791731 2.120515 16 1 0 -5.333414 -0.268532 1.167300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534449 0.000000 3 C 2.523188 1.510396 0.000000 4 C 2.890169 2.478066 1.344599 0.000000 5 C 2.512770 2.947628 2.478163 1.510382 0.000000 6 C 1.536597 2.512803 2.890340 2.523278 1.534450 7 H 3.499439 2.195527 1.098677 2.114433 3.481758 8 H 2.168367 1.111988 2.128862 2.924140 3.427588 9 H 2.180263 1.107226 2.173410 3.374341 3.924629 10 H 1.106335 2.184838 2.872245 3.229826 2.769954 11 H 1.105154 2.167649 3.467089 3.923534 3.482702 12 H 3.952422 3.481705 2.114438 1.098694 2.195455 13 H 3.479285 3.924467 3.374318 2.173338 1.107226 14 H 2.811263 3.427956 2.924440 2.128873 1.112000 15 H 2.174870 2.770130 3.230364 2.872715 2.184893 16 H 2.187434 3.482685 3.923566 3.467085 2.167604 6 7 8 9 10 6 C 0.000000 7 H 3.952612 0.000000 8 H 2.811082 2.566460 0.000000 9 H 3.479313 2.495393 1.779566 0.000000 10 H 2.174825 3.830098 3.090639 2.491544 0.000000 11 H 2.187511 4.337396 2.451671 2.528786 1.773444 12 H 3.499495 2.478185 3.909357 4.268357 4.158763 13 H 2.180286 4.268263 4.215508 4.955554 3.799597 14 H 2.168332 3.909589 4.154873 4.216164 2.611527 15 H 1.106313 4.159401 2.611477 3.799649 3.088889 16 H 1.105168 5.007334 3.807062 4.336219 2.514066 11 12 13 14 15 11 H 0.000000 12 H 5.007275 0.000000 13 H 4.336283 2.495304 0.000000 14 H 3.807145 2.566264 1.779552 0.000000 15 H 2.514245 3.830583 2.491434 3.090609 0.000000 16 H 2.532044 4.337323 2.529018 2.451290 1.773475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703467 -1.200079 -0.306450 2 6 0 1.466956 0.052930 0.142532 3 6 0 0.667649 1.313446 -0.088777 4 6 0 -0.665188 1.314625 0.088679 5 6 0 -1.466876 0.055581 -0.142312 6 6 0 -0.705649 -1.198921 0.306348 7 1 0 1.238038 2.235793 0.087356 8 1 0 1.671749 -0.019395 1.233104 9 1 0 2.451323 0.102017 -0.362006 10 1 0 0.629839 -1.236742 -1.409724 11 1 0 1.264144 -2.100707 0.003190 12 1 0 -1.233961 2.237960 -0.087604 13 1 0 -2.450970 0.106582 0.362571 14 1 0 -1.672233 -0.016397 -1.232813 15 1 0 -0.632183 -1.236178 1.409590 16 1 0 -1.267890 -2.098420 -0.003785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6647589 4.6215459 2.5634282 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 146.5829776935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000014 -0.005814 -0.002362 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.650266646713E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 -0.001223141 -0.001820280 0.001378138 2 6 0.000188678 0.005514318 -0.008860005 3 6 0.013291345 -0.019380565 0.040180915 4 6 -0.013163528 0.019474912 -0.040170817 5 6 0.005193339 -0.001837269 0.008857771 6 6 -0.002145667 -0.000472874 -0.001397642 7 1 -0.005367262 0.003835882 -0.010995548 8 1 0.001349911 -0.000501111 -0.001116218 9 1 -0.000136172 0.001149017 0.000622524 10 1 0.000938814 -0.000482766 -0.000199373 11 1 -0.001415040 0.000481782 -0.000012174 12 1 0.001610961 -0.006404664 0.010989658 13 1 0.001015488 -0.000547813 -0.000619541 14 1 0.000031166 0.001438068 0.001118377 15 1 -0.000102172 0.001049237 0.000201571 16 1 -0.000066719 -0.001495874 0.000022363 ------------------------------------------------------------------- Cartesian Forces: Max 0.040180915 RMS 0.010113864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010377841 RMS 0.002553194 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= -3.03D-02 DEPred=-3.45D-02 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 8.4853D-01 2.5499D+00 Trust test= 8.76D-01 RLast= 8.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.00704 0.00836 0.00906 0.01900 Eigenvalues --- 0.03091 0.03237 0.04283 0.04515 0.05052 Eigenvalues --- 0.05429 0.05989 0.06178 0.07268 0.07986 Eigenvalues --- 0.07989 0.09031 0.09340 0.09354 0.10960 Eigenvalues --- 0.12121 0.13063 0.14585 0.17333 0.17415 Eigenvalues --- 0.22095 0.28873 0.29337 0.29799 0.30342 Eigenvalues --- 0.30841 0.30873 0.31376 0.31384 0.31385 Eigenvalues --- 0.31415 0.31463 0.31466 0.31468 0.31474 Eigenvalues --- 0.31702 0.33056 RFO step: Lambda=-6.68652466D-03 EMin= 6.82362200D-03 Quartic linear search produced a step of 0.92674. Iteration 1 RMS(Cart)= 0.04442051 RMS(Int)= 0.03383423 Iteration 2 RMS(Cart)= 0.01494329 RMS(Int)= 0.01384264 Iteration 3 RMS(Cart)= 0.00092452 RMS(Int)= 0.01382429 Iteration 4 RMS(Cart)= 0.00000952 RMS(Int)= 0.01382429 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.01382429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89969 0.00283 0.00650 0.00237 0.00309 2.90278 R2 2.90375 0.00110 0.01201 -0.01258 -0.00328 2.90047 R3 2.09067 -0.00033 -0.01577 0.01410 -0.00166 2.08901 R4 2.08844 0.00004 -0.01616 0.01670 0.00054 2.08898 R5 2.85424 -0.00403 0.00397 -0.02226 -0.01409 2.84015 R6 2.10135 -0.00020 -0.00557 0.00647 0.00090 2.10226 R7 2.09235 -0.00107 -0.01298 0.00732 -0.00567 2.08669 R8 2.54092 -0.00267 -0.08949 0.11618 0.03353 2.57445 R9 2.07620 -0.00411 -0.01079 -0.00830 -0.01909 2.05711 R10 2.85421 -0.00402 0.00400 -0.02226 -0.01406 2.84015 R11 2.07623 -0.00411 -0.01082 -0.00829 -0.01911 2.05712 R12 2.89969 0.00283 0.00651 0.00237 0.00309 2.90279 R13 2.09235 -0.00107 -0.01296 0.00730 -0.00566 2.08670 R14 2.10137 -0.00020 -0.00561 0.00649 0.00088 2.10226 R15 2.09063 -0.00033 -0.01577 0.01413 -0.00164 2.08899 R16 2.08846 0.00004 -0.01619 0.01673 0.00054 2.08901 A1 1.91663 -0.00089 -0.00302 0.01304 0.00259 1.91922 A2 1.93047 0.00007 0.00740 -0.01728 -0.01128 1.91919 A3 1.90822 0.00073 -0.00608 0.01660 0.01640 1.92461 A4 1.91420 0.00018 0.00215 -0.00408 0.00301 1.91721 A5 1.93277 0.00028 0.00522 -0.01030 -0.00568 1.92709 A6 1.86101 -0.00034 -0.00561 0.00141 -0.00537 1.85565 A7 1.95343 0.00018 -0.00096 0.00872 0.00642 1.95985 A8 1.90233 0.00027 -0.00546 0.01607 0.00837 1.91070 A9 1.92328 0.00073 0.00172 -0.00200 0.00253 1.92581 A10 1.87752 -0.00088 -0.00678 0.00603 0.00215 1.87967 A11 1.94303 0.00002 0.01690 -0.02803 -0.01337 1.92966 A12 1.86090 -0.00040 -0.00623 0.00001 -0.00641 1.85449 A13 2.10029 0.00248 0.07492 -0.00123 0.03670 2.13699 A14 1.98376 -0.00024 0.02152 0.04409 0.00895 1.99271 A15 2.08602 0.00207 0.11483 0.00432 0.06483 2.15084 A16 2.10044 0.00247 0.07477 -0.00121 0.03658 2.13703 A17 2.08600 0.00207 0.11480 0.00431 0.06481 2.15081 A18 1.98366 -0.00023 0.02160 0.04408 0.00905 1.99271 A19 1.95355 0.00018 -0.00100 0.00872 0.00637 1.95992 A20 1.94295 0.00002 0.01691 -0.02801 -0.01332 1.92963 A21 1.87754 -0.00087 -0.00673 0.00598 0.00213 1.87967 A22 1.92330 0.00073 0.00167 -0.00200 0.00247 1.92578 A23 1.90227 0.00028 -0.00543 0.01609 0.00843 1.91070 A24 1.86087 -0.00040 -0.00621 0.00001 -0.00638 1.85448 A25 1.91659 -0.00088 -0.00293 0.01300 0.00267 1.91926 A26 1.91428 0.00018 0.00215 -0.00415 0.00292 1.91721 A27 1.93265 0.00028 0.00524 -0.01022 -0.00558 1.92706 A28 1.93056 0.00006 0.00730 -0.01727 -0.01137 1.91920 A29 1.90814 0.00073 -0.00608 0.01665 0.01645 1.92459 A30 1.86107 -0.00034 -0.00563 0.00138 -0.00541 1.85566 D1 -0.88691 0.00139 0.03861 0.01382 0.04866 -0.83826 D2 1.18769 0.00060 0.02598 0.03711 0.06089 1.24859 D3 -3.05908 0.00069 0.01621 0.04537 0.05951 -2.99957 D4 1.22820 0.00107 0.04409 0.00609 0.04681 1.27502 D5 -2.98038 0.00028 0.03147 0.02938 0.05905 -2.92133 D6 -0.94397 0.00037 0.02170 0.03765 0.05767 -0.88630 D7 -3.01078 0.00114 0.03797 0.00767 0.04340 -2.96739 D8 -0.93618 0.00034 0.02535 0.03095 0.05563 -0.88055 D9 1.10023 0.00044 0.01558 0.03922 0.05425 1.15448 D10 1.03731 0.00006 0.05352 -0.00125 0.04590 1.08321 D11 -1.08770 0.00043 0.04495 0.01452 0.05643 -1.03127 D12 -3.13695 0.00057 0.04740 0.02148 0.06460 -3.07234 D13 -1.08755 0.00043 0.04489 0.01446 0.05631 -1.03125 D14 3.07062 0.00080 0.03632 0.03022 0.06683 3.13745 D15 1.02137 0.00094 0.03878 0.03719 0.07501 1.09638 D16 -3.13675 0.00057 0.04733 0.02140 0.06443 -3.07231 D17 1.02142 0.00094 0.03876 0.03716 0.07496 1.09639 D18 -1.02782 0.00108 0.04121 0.04413 0.08313 -0.94469 D19 0.63944 -0.00596 -0.19895 -0.05437 -0.25093 0.38852 D20 -2.99766 0.00330 0.13527 0.04319 0.16892 -2.82874 D21 -1.44978 -0.00584 -0.18721 -0.08323 -0.26656 -1.71634 D22 1.19630 0.00342 0.14701 0.01433 0.15329 1.34959 D23 2.80057 -0.00485 -0.18502 -0.07145 -0.25288 2.54769 D24 -0.83653 0.00441 0.14920 0.02611 0.16696 -0.66957 D25 -0.51948 0.00795 0.27292 0.06905 0.35700 -0.16248 D26 -3.13697 -0.00122 -0.03546 -0.04504 -0.08457 3.06165 D27 -3.13692 -0.00121 -0.03544 -0.04505 -0.08461 3.06166 D28 0.52878 -0.01038 -0.34382 -0.15914 -0.52618 0.00260 D29 0.63904 -0.00596 -0.19896 -0.05435 -0.25090 0.38814 D30 2.80023 -0.00485 -0.18512 -0.07141 -0.25294 2.54729 D31 -1.45019 -0.00584 -0.18726 -0.08320 -0.26657 -1.71676 D32 -2.99800 0.00330 0.13520 0.04320 0.16888 -2.82911 D33 -0.83680 0.00440 0.14904 0.02614 0.16685 -0.66996 D34 1.19596 0.00341 0.14690 0.01435 0.15321 1.34917 D35 -0.88644 0.00139 0.03847 0.01382 0.04855 -0.83789 D36 1.22882 0.00107 0.04396 0.00599 0.04658 1.27540 D37 -3.01009 0.00113 0.03776 0.00757 0.04309 -2.96700 D38 -3.05862 0.00069 0.01613 0.04535 0.05942 -2.99919 D39 -0.94336 0.00037 0.02162 0.03751 0.05746 -0.88590 D40 1.10092 0.00043 0.01542 0.03909 0.05397 1.15489 D41 1.18822 0.00059 0.02589 0.03706 0.06077 1.24900 D42 -2.97970 0.00027 0.03138 0.02923 0.05881 -2.92090 D43 -0.93543 0.00034 0.02517 0.03081 0.05532 -0.88011 Item Value Threshold Converged? Maximum Force 0.010378 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.190406 0.001800 NO RMS Displacement 0.049638 0.001200 NO Predicted change in Energy=-1.155315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677397 -1.079001 -0.017964 2 6 0 -2.143405 -1.132342 0.041823 3 6 0 -1.535272 0.219236 0.291309 4 6 0 -2.230693 1.238020 0.869618 5 6 0 -3.711105 1.164515 1.118232 6 6 0 -4.221030 -0.283288 1.176652 7 1 0 -0.478333 0.285871 0.039448 8 1 0 -1.827660 -1.803501 0.870939 9 1 0 -1.738301 -1.574734 -0.885268 10 1 0 -4.002025 -0.606068 -0.962940 11 1 0 -4.096325 -2.101977 -0.022619 12 1 0 -1.783380 2.197790 1.122118 13 1 0 -3.975755 1.702349 2.045606 14 1 0 -4.220425 1.703961 0.289273 15 1 0 -3.899958 -0.758645 2.121614 16 1 0 -5.326349 -0.300186 1.180281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536083 0.000000 3 C 2.523840 1.502941 0.000000 4 C 2.872166 2.512266 1.362341 0.000000 5 C 2.515042 2.981928 2.512291 1.502941 0.000000 6 C 1.534863 2.515006 2.872221 2.523902 1.536088 7 H 3.478532 2.187190 1.088575 2.160217 3.519461 8 H 2.176367 1.112466 2.124364 3.068107 3.523866 9 H 2.181298 1.104227 2.154967 3.351665 3.925487 10 H 1.105454 2.177380 2.887757 3.145877 2.747885 11 H 1.105442 2.181339 3.470673 3.928390 3.481365 12 H 3.952777 3.519437 2.160203 1.088579 2.187190 13 H 3.476096 3.925319 3.351588 2.154946 1.104232 14 H 2.852043 3.524182 3.068299 2.124366 1.112466 15 H 2.174846 2.747846 3.146110 2.888011 2.177380 16 H 2.182060 3.481336 3.928401 3.470687 2.181332 6 7 8 9 10 6 C 0.000000 7 H 3.952841 0.000000 8 H 2.851793 2.622506 0.000000 9 H 3.476103 2.429911 1.773297 0.000000 10 H 2.174857 3.770510 3.086231 2.463493 0.000000 11 H 2.182071 4.335382 2.456496 2.565624 1.769418 12 H 3.478628 2.555534 4.009411 4.273589 4.139019 13 H 2.181282 4.273528 4.276112 4.933102 3.792206 14 H 2.176373 4.009569 4.285551 4.276719 2.636659 15 H 1.105444 4.139317 2.636348 3.792110 3.090012 16 H 1.105454 5.014800 3.820533 4.331865 2.537872 11 12 13 14 15 11 H 0.000000 12 H 5.014791 0.000000 13 H 4.331857 2.429980 0.000000 14 H 3.820712 2.622344 1.773294 0.000000 15 H 2.537881 3.770862 2.463334 3.086195 0.000000 16 H 2.491261 4.335423 2.565743 2.456332 1.769431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695489 -1.189597 -0.324300 2 6 0 1.485385 0.047449 0.128837 3 6 0 0.681181 1.311724 0.011796 4 6 0 -0.680954 1.311829 -0.011869 5 6 0 -1.485404 0.047688 -0.128664 6 6 0 -0.695649 -1.189557 0.324190 7 1 0 1.277751 2.222200 0.023258 8 1 0 1.778011 -0.069658 1.195718 9 1 0 2.426620 0.132266 -0.442303 10 1 0 0.596359 -1.191615 -1.425299 11 1 0 1.244041 -2.112250 -0.060096 12 1 0 -1.277355 2.222420 -0.023501 13 1 0 -2.426429 0.132685 0.442804 14 1 0 -1.778432 -0.069339 -1.195444 15 1 0 -0.596516 -1.191843 1.425178 16 1 0 -1.244335 -2.112079 0.059754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7046276 4.5378524 2.5500088 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 146.4146174759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000002 -0.006176 -0.000415 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.455707270882E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 -0.000059376 -0.001884113 0.001062890 2 6 -0.000113150 0.002693453 0.000086093 3 6 -0.014035704 0.019628166 0.016924257 4 6 0.013172471 -0.020219323 -0.016923713 5 6 0.002465773 -0.001086687 -0.000084757 6 6 -0.001780860 0.000635969 -0.001070101 7 1 -0.001968860 0.002984254 0.001637216 8 1 0.000218969 -0.000502227 -0.000856939 9 1 -0.000036513 -0.000331943 -0.001060920 10 1 0.000063332 0.000073586 -0.000569370 11 1 0.000263449 0.000288418 0.000014691 12 1 0.002059451 -0.002921033 -0.001636872 13 1 -0.000323261 0.000086912 0.001060022 14 1 -0.000386951 0.000384739 0.000856096 15 1 0.000091821 0.000030200 0.000573307 16 1 0.000369410 0.000139628 -0.000011901 ------------------------------------------------------------------- Cartesian Forces: Max 0.020219323 RMS 0.006120023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031899368 RMS 0.003604906 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=-1.16D-02 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1204D+00 Trust test= 9.57D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00571 0.00576 0.00672 0.00843 0.01719 Eigenvalues --- 0.03049 0.03158 0.04220 0.04442 0.05051 Eigenvalues --- 0.05406 0.05898 0.06150 0.07342 0.08022 Eigenvalues --- 0.08028 0.09263 0.09442 0.09445 0.11692 Eigenvalues --- 0.12161 0.14014 0.15960 0.18137 0.18377 Eigenvalues --- 0.21973 0.28547 0.29243 0.29733 0.30570 Eigenvalues --- 0.30842 0.30869 0.31382 0.31385 0.31391 Eigenvalues --- 0.31414 0.31464 0.31466 0.31468 0.31474 Eigenvalues --- 0.31767 0.36697 RFO step: Lambda=-4.13860814D-03 EMin= 5.71393557D-03 Quartic linear search produced a step of 0.03177. Iteration 1 RMS(Cart)= 0.02215198 RMS(Int)= 0.00080525 Iteration 2 RMS(Cart)= 0.00084889 RMS(Int)= 0.00039408 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00039408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90278 -0.00054 0.00010 0.00038 0.00034 2.90312 R2 2.90047 -0.00067 -0.00010 0.00042 0.00039 2.90086 R3 2.08901 0.00050 -0.00005 -0.00158 -0.00164 2.08737 R4 2.08898 -0.00037 0.00002 -0.00380 -0.00378 2.08520 R5 2.84015 0.00007 -0.00045 -0.00297 -0.00336 2.83679 R6 2.10226 -0.00027 0.00003 -0.00092 -0.00089 2.10137 R7 2.08669 0.00101 -0.00018 -0.00032 -0.00050 2.08618 R8 2.57445 -0.03190 0.00107 -0.09852 -0.09737 2.47709 R9 2.05711 -0.00211 -0.00061 -0.01108 -0.01169 2.04542 R10 2.84015 0.00007 -0.00045 -0.00296 -0.00335 2.83680 R11 2.05712 -0.00211 -0.00061 -0.01109 -0.01170 2.04542 R12 2.90279 -0.00054 0.00010 0.00037 0.00034 2.90312 R13 2.08670 0.00101 -0.00018 -0.00032 -0.00050 2.08620 R14 2.10226 -0.00027 0.00003 -0.00093 -0.00090 2.10135 R15 2.08899 0.00050 -0.00005 -0.00156 -0.00162 2.08737 R16 2.08901 -0.00037 0.00002 -0.00382 -0.00380 2.08520 A1 1.91922 -0.00292 0.00008 -0.00293 -0.00294 1.91628 A2 1.91919 0.00020 -0.00036 -0.00666 -0.00730 1.91189 A3 1.92461 0.00132 0.00052 0.00598 0.00682 1.93143 A4 1.91721 0.00084 0.00010 -0.00106 -0.00080 1.91641 A5 1.92709 0.00113 -0.00018 0.00506 0.00473 1.93181 A6 1.85565 -0.00046 -0.00017 -0.00036 -0.00052 1.85512 A7 1.95985 -0.00082 0.00020 0.00130 0.00082 1.96066 A8 1.91070 0.00016 0.00027 0.00094 0.00136 1.91206 A9 1.92581 0.00008 0.00008 -0.00331 -0.00301 1.92279 A10 1.87967 0.00042 0.00007 0.00467 0.00509 1.88476 A11 1.92966 0.00048 -0.00042 0.00049 0.00013 1.92979 A12 1.85449 -0.00028 -0.00020 -0.00418 -0.00448 1.85001 A13 2.13699 0.00355 0.00117 0.01727 0.01688 2.15387 A14 1.99271 0.00168 0.00028 -0.00373 -0.00464 1.98807 A15 2.15084 -0.00515 0.00206 -0.01068 -0.00982 2.14103 A16 2.13703 0.00355 0.00116 0.01722 0.01682 2.15385 A17 2.15081 -0.00515 0.00206 -0.01067 -0.00980 2.14101 A18 1.99271 0.00167 0.00029 -0.00370 -0.00460 1.98811 A19 1.95992 -0.00082 0.00020 0.00128 0.00080 1.96071 A20 1.92963 0.00048 -0.00042 0.00050 0.00014 1.92977 A21 1.87967 0.00042 0.00007 0.00467 0.00509 1.88476 A22 1.92578 0.00008 0.00008 -0.00332 -0.00303 1.92274 A23 1.91070 0.00016 0.00027 0.00095 0.00138 1.91208 A24 1.85448 -0.00028 -0.00020 -0.00417 -0.00446 1.85002 A25 1.91926 -0.00292 0.00008 -0.00291 -0.00292 1.91634 A26 1.91721 0.00085 0.00009 -0.00107 -0.00081 1.91640 A27 1.92706 0.00113 -0.00018 0.00509 0.00475 1.93181 A28 1.91920 0.00020 -0.00036 -0.00669 -0.00733 1.91186 A29 1.92459 0.00132 0.00052 0.00599 0.00683 1.93142 A30 1.85566 -0.00046 -0.00017 -0.00038 -0.00054 1.85512 D1 -0.83826 0.00054 0.00155 0.02847 0.02974 -0.80852 D2 1.24859 0.00066 0.00193 0.03579 0.03759 1.28617 D3 -2.99957 0.00045 0.00189 0.02935 0.03121 -2.96836 D4 1.27502 -0.00015 0.00149 0.02099 0.02223 1.29725 D5 -2.92133 -0.00004 0.00188 0.02831 0.03008 -2.89124 D6 -0.88630 -0.00024 0.00183 0.02187 0.02371 -0.86259 D7 -2.96739 0.00019 0.00138 0.02012 0.02125 -2.94614 D8 -0.88055 0.00030 0.00177 0.02745 0.02910 -0.85145 D9 1.15448 0.00010 0.00172 0.02100 0.02272 1.17720 D10 1.08321 -0.00143 0.00146 -0.01801 -0.01711 1.06610 D11 -1.03127 -0.00035 0.00179 -0.00715 -0.00566 -1.03693 D12 -3.07234 -0.00096 0.00205 -0.00907 -0.00733 -3.07967 D13 -1.03125 -0.00035 0.00179 -0.00717 -0.00569 -1.03694 D14 3.13745 0.00073 0.00212 0.00369 0.00577 -3.13997 D15 1.09638 0.00011 0.00238 0.00176 0.00409 1.10048 D16 -3.07231 -0.00096 0.00205 -0.00911 -0.00738 -3.07969 D17 1.09639 0.00011 0.00238 0.00175 0.00408 1.10046 D18 -0.94469 -0.00050 0.00264 -0.00017 0.00240 -0.94228 D19 0.38852 -0.00073 -0.00797 -0.05954 -0.06749 0.32103 D20 -2.82874 0.00002 0.00537 -0.01924 -0.01381 -2.84256 D21 -1.71634 -0.00071 -0.00847 -0.06461 -0.07310 -1.78944 D22 1.34959 0.00004 0.00487 -0.02432 -0.01942 1.33017 D23 2.54769 -0.00087 -0.00803 -0.06254 -0.07072 2.47697 D24 -0.66957 -0.00012 0.00530 -0.02224 -0.01705 -0.68662 D25 -0.16248 0.00173 0.01134 0.08019 0.09183 -0.07065 D26 3.06165 0.00058 -0.00269 0.03580 0.03320 3.09485 D27 3.06166 0.00058 -0.00269 0.03577 0.03317 3.09483 D28 0.00260 -0.00058 -0.01672 -0.00861 -0.02546 -0.02286 D29 0.38814 -0.00073 -0.00797 -0.05947 -0.06742 0.32072 D30 2.54729 -0.00087 -0.00804 -0.06250 -0.07068 2.47662 D31 -1.71676 -0.00070 -0.00847 -0.06455 -0.07303 -1.78979 D32 -2.82911 0.00002 0.00537 -0.01920 -0.01377 -2.84288 D33 -0.66996 -0.00012 0.00530 -0.02222 -0.01703 -0.68699 D34 1.34917 0.00004 0.00487 -0.02428 -0.01939 1.32979 D35 -0.83789 0.00054 0.00154 0.02838 0.02964 -0.80825 D36 1.27540 -0.00015 0.00148 0.02088 0.02212 1.29752 D37 -2.96700 0.00019 0.00137 0.01998 0.02110 -2.94590 D38 -2.99919 0.00045 0.00189 0.02927 0.03113 -2.96807 D39 -0.88590 -0.00024 0.00183 0.02177 0.02361 -0.86229 D40 1.15489 0.00010 0.00171 0.02087 0.02258 1.17747 D41 1.24900 0.00066 0.00193 0.03570 0.03749 1.28649 D42 -2.92090 -0.00004 0.00187 0.02820 0.02997 -2.89093 D43 -0.88011 0.00030 0.00176 0.02730 0.02895 -0.85116 Item Value Threshold Converged? Maximum Force 0.031899 0.000450 NO RMS Force 0.003605 0.000300 NO Maximum Displacement 0.096692 0.001800 NO RMS Displacement 0.022452 0.001200 NO Predicted change in Energy=-2.161924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678813 -1.083932 -0.015449 2 6 0 -2.144319 -1.124180 0.046302 3 6 0 -1.548999 0.225128 0.326402 4 6 0 -2.230179 1.223124 0.834574 5 6 0 -3.703844 1.160710 1.113721 6 6 0 -4.226120 -0.282792 1.174117 7 1 0 -0.495056 0.297100 0.090615 8 1 0 -1.822422 -1.816159 0.855055 9 1 0 -1.736478 -1.541051 -0.891042 10 1 0 -3.998300 -0.613279 -0.962302 11 1 0 -4.095180 -2.105782 -0.021796 12 1 0 -1.778956 2.178139 1.071018 13 1 0 -3.943808 1.691784 2.051336 14 1 0 -4.230259 1.713434 0.305081 15 1 0 -3.905230 -0.752500 2.120964 16 1 0 -5.329448 -0.297745 1.179528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536264 0.000000 3 C 2.523214 1.501164 0.000000 4 C 2.853697 2.477616 1.310817 0.000000 5 C 2.512781 2.965169 2.477609 1.501168 0.000000 6 C 1.535069 2.512727 2.853696 2.523262 1.536267 7 H 3.472004 2.177629 1.082391 2.102771 3.476908 8 H 2.177182 1.111995 2.126285 3.066582 3.531063 9 H 2.179057 1.103960 2.153301 3.295778 3.897322 10 H 1.104589 2.171531 2.891844 3.118876 2.746564 11 H 1.103440 2.184958 3.469499 3.910654 3.480304 12 H 3.928228 3.476902 2.102757 1.082387 2.177654 13 H 3.470795 3.897176 3.295693 2.153294 1.103967 14 H 2.869162 3.531313 3.066703 2.126284 1.111987 15 H 2.173791 2.746485 3.118980 2.892004 2.171513 16 H 2.184182 3.480265 3.910629 3.469510 2.184951 6 7 8 9 10 6 C 0.000000 7 H 3.928242 0.000000 8 H 2.868934 2.610006 0.000000 9 H 3.470794 2.425609 1.769725 0.000000 10 H 2.173800 3.769634 3.079635 2.445746 0.000000 11 H 2.184181 4.329824 2.453198 2.576428 1.766777 12 H 3.472092 2.479495 4.000368 4.205218 4.105106 13 H 2.179028 4.205171 4.270484 4.897052 3.794509 14 H 2.177191 4.000467 4.307921 4.270986 2.659635 15 H 1.104588 4.105273 2.659321 3.794401 3.087810 16 H 1.103442 4.991084 3.835374 4.329261 2.541447 11 12 13 14 15 11 H 0.000000 12 H 4.991104 0.000000 13 H 4.329238 2.425727 0.000000 14 H 3.835559 2.609884 1.769726 0.000000 15 H 2.541431 3.769891 2.445580 3.079595 0.000000 16 H 2.497117 4.329869 2.576485 2.453104 1.766776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695950 -1.191674 -0.323991 2 6 0 1.477509 0.053305 0.122438 3 6 0 0.654375 1.305591 0.034547 4 6 0 -0.654617 1.305487 -0.034603 5 6 0 -1.477542 0.053045 -0.122305 6 6 0 -0.695697 -1.191841 0.323895 7 1 0 1.238348 2.216707 0.054892 8 1 0 1.802843 -0.070399 1.178557 9 1 0 2.402808 0.154912 -0.471049 10 1 0 0.596559 -1.190761 -1.424099 11 1 0 1.247144 -2.111482 -0.063763 12 1 0 -1.238706 2.216519 -0.055108 13 1 0 -2.402687 0.154477 0.471464 14 1 0 -1.803163 -0.070676 -1.178326 15 1 0 -0.596293 -1.191063 1.424001 16 1 0 -1.246726 -2.111716 0.063548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7198348 4.6076622 2.5751949 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 146.8489425851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000799 -0.000085 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.492365730730E-02 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 0.000058707 -0.000524659 0.000955355 2 6 -0.000703312 -0.003256248 0.000666259 3 6 0.017204905 -0.027481043 -0.013555176 4 6 -0.019326273 0.026027437 0.013551091 5 6 -0.003285311 0.000534779 -0.000664205 6 6 -0.000468945 0.000247919 -0.000954130 7 1 0.004744948 0.000887768 -0.000167672 8 1 0.000105575 -0.000460951 -0.000537491 9 1 0.000248007 -0.000270475 -0.001403146 10 1 -0.000665363 0.000312204 -0.001091607 11 1 0.000294205 -0.000389822 0.000348403 12 1 0.002554230 0.004096407 0.000173363 13 1 -0.000161478 0.000330273 0.001401001 14 1 -0.000391945 0.000265958 0.000534642 15 1 0.000046629 -0.000735702 0.001092018 16 1 -0.000254579 0.000416152 -0.000348706 ------------------------------------------------------------------- Cartesian Forces: Max 0.027481043 RMS 0.007290184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036807700 RMS 0.004154684 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= -3.67D-04 DEPred=-2.16D-03 R= 1.70D-01 Trust test= 1.70D-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 0.00565 0.00659 0.00833 0.01735 Eigenvalues --- 0.03039 0.03146 0.04202 0.04404 0.05072 Eigenvalues --- 0.05416 0.05884 0.06154 0.07334 0.07997 Eigenvalues --- 0.08006 0.09327 0.09441 0.09459 0.11715 Eigenvalues --- 0.12157 0.14605 0.15997 0.18454 0.18679 Eigenvalues --- 0.21973 0.29172 0.29311 0.29825 0.30714 Eigenvalues --- 0.30842 0.31019 0.31382 0.31385 0.31392 Eigenvalues --- 0.31426 0.31452 0.31465 0.31467 0.31474 Eigenvalues --- 0.31813 0.72247 RFO step: Lambda=-1.15616842D-03 EMin= 5.37568823D-03 Quartic linear search produced a step of -0.44266. Iteration 1 RMS(Cart)= 0.02424255 RMS(Int)= 0.00048154 Iteration 2 RMS(Cart)= 0.00056007 RMS(Int)= 0.00015739 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00015739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90312 0.00239 -0.00015 0.00186 0.00188 2.90499 R2 2.90086 0.00302 -0.00017 0.00276 0.00256 2.90342 R3 2.08737 0.00126 0.00072 0.00392 0.00464 2.09201 R4 2.08520 0.00025 0.00167 0.00047 0.00215 2.08735 R5 2.83679 0.00252 0.00149 0.00425 0.00565 2.84244 R6 2.10137 -0.00007 0.00039 -0.00009 0.00030 2.10167 R7 2.08618 0.00139 0.00022 0.00492 0.00514 2.09132 R8 2.47709 0.03681 0.04310 0.00823 0.05117 2.52825 R9 2.04542 0.00472 0.00517 0.00397 0.00914 2.05456 R10 2.83680 0.00252 0.00148 0.00424 0.00563 2.84243 R11 2.04542 0.00472 0.00518 0.00397 0.00915 2.05456 R12 2.90312 0.00239 -0.00015 0.00184 0.00187 2.90499 R13 2.08620 0.00138 0.00022 0.00491 0.00513 2.09133 R14 2.10135 -0.00007 0.00040 -0.00009 0.00031 2.10167 R15 2.08737 0.00126 0.00072 0.00393 0.00465 2.09202 R16 2.08520 0.00025 0.00168 0.00046 0.00215 2.08735 A1 1.91628 0.00386 0.00130 0.00804 0.00917 1.92545 A2 1.91189 -0.00016 0.00323 -0.00331 0.00015 1.91204 A3 1.93143 -0.00221 -0.00302 -0.00246 -0.00560 1.92583 A4 1.91641 -0.00154 0.00036 -0.00193 -0.00170 1.91471 A5 1.93181 -0.00076 -0.00209 -0.00023 -0.00208 1.92973 A6 1.85512 0.00066 0.00023 -0.00051 -0.00032 1.85481 A7 1.96066 0.00015 -0.00036 0.00243 0.00203 1.96270 A8 1.91206 -0.00029 -0.00060 0.00031 -0.00023 1.91184 A9 1.92279 0.00002 0.00133 -0.00360 -0.00232 1.92047 A10 1.88476 -0.00004 -0.00225 0.00572 0.00331 1.88807 A11 1.92979 0.00018 -0.00006 -0.00182 -0.00170 1.92809 A12 1.85001 -0.00005 0.00198 -0.00314 -0.00116 1.84885 A13 2.15387 -0.00338 -0.00747 0.00508 -0.00268 2.15119 A14 1.98807 0.00251 0.00206 0.01408 0.01656 2.00463 A15 2.14103 0.00086 0.00435 -0.01848 -0.01372 2.12731 A16 2.15385 -0.00337 -0.00745 0.00509 -0.00265 2.15120 A17 2.14101 0.00087 0.00434 -0.01846 -0.01371 2.12730 A18 1.98811 0.00250 0.00204 0.01406 0.01651 2.00462 A19 1.96071 0.00015 -0.00035 0.00240 0.00202 1.96273 A20 1.92977 0.00018 -0.00006 -0.00181 -0.00170 1.92807 A21 1.88476 -0.00004 -0.00225 0.00571 0.00331 1.88807 A22 1.92274 0.00002 0.00134 -0.00358 -0.00229 1.92045 A23 1.91208 -0.00029 -0.00061 0.00030 -0.00024 1.91184 A24 1.85002 -0.00005 0.00198 -0.00314 -0.00116 1.84886 A25 1.91634 0.00386 0.00129 0.00800 0.00913 1.92546 A26 1.91640 -0.00154 0.00036 -0.00192 -0.00168 1.91471 A27 1.93181 -0.00076 -0.00210 -0.00022 -0.00208 1.92973 A28 1.91186 -0.00016 0.00324 -0.00330 0.00017 1.91204 A29 1.93142 -0.00221 -0.00302 -0.00246 -0.00560 1.92582 A30 1.85512 0.00066 0.00024 -0.00051 -0.00032 1.85481 D1 -0.80852 0.00043 -0.01316 0.03370 0.02083 -0.78769 D2 1.28617 0.00028 -0.01664 0.04269 0.02618 1.31235 D3 -2.96836 0.00006 -0.01382 0.03698 0.02331 -2.94506 D4 1.29725 0.00084 -0.00984 0.03426 0.02461 1.32186 D5 -2.89124 0.00069 -0.01332 0.04325 0.02996 -2.86129 D6 -0.86259 0.00048 -0.01049 0.03755 0.02708 -0.83551 D7 -2.94614 0.00024 -0.00941 0.03020 0.02102 -2.92512 D8 -0.85145 0.00010 -0.01288 0.03919 0.02637 -0.82508 D9 1.17720 -0.00012 -0.01006 0.03348 0.02349 1.20070 D10 1.06610 0.00177 0.00757 -0.00857 -0.00071 1.06540 D11 -1.03693 0.00052 0.00250 -0.00833 -0.00563 -1.04256 D12 -3.07967 0.00110 0.00324 -0.00640 -0.00299 -3.08266 D13 -1.03694 0.00052 0.00252 -0.00832 -0.00562 -1.04255 D14 -3.13997 -0.00074 -0.00255 -0.00808 -0.01054 3.13268 D15 1.10048 -0.00016 -0.00181 -0.00615 -0.00790 1.09257 D16 -3.07969 0.00110 0.00327 -0.00639 -0.00296 -3.08265 D17 1.10046 -0.00016 -0.00180 -0.00615 -0.00789 1.09257 D18 -0.94228 0.00042 -0.00106 -0.00422 -0.00525 -0.94753 D19 0.32103 -0.00047 0.02987 -0.08910 -0.05916 0.26187 D20 -2.84256 -0.00071 0.00611 -0.05494 -0.04878 -2.89133 D21 -1.78944 -0.00017 0.03236 -0.09485 -0.06240 -1.85183 D22 1.33017 -0.00041 0.00860 -0.06069 -0.05202 1.27815 D23 2.47697 -0.00020 0.03131 -0.09338 -0.06197 2.41499 D24 -0.68662 -0.00044 0.00755 -0.05922 -0.05159 -0.73821 D25 -0.07065 -0.00051 -0.04065 0.12045 0.07976 0.00911 D26 3.09485 -0.00026 -0.01470 0.08295 0.06831 -3.12003 D27 3.09483 -0.00027 -0.01468 0.08292 0.06829 -3.12007 D28 -0.02286 -0.00002 0.01127 0.04542 0.05683 0.03397 D29 0.32072 -0.00047 0.02984 -0.08894 -0.05902 0.26170 D30 2.47662 -0.00019 0.03129 -0.09319 -0.06181 2.41481 D31 -1.78979 -0.00017 0.03233 -0.09466 -0.06223 -1.85202 D32 -2.84288 -0.00071 0.00610 -0.05481 -0.04866 -2.89155 D33 -0.68699 -0.00044 0.00754 -0.05906 -0.05145 -0.73844 D34 1.32979 -0.00041 0.00858 -0.06053 -0.05187 1.27792 D35 -0.80825 0.00043 -0.01312 0.03355 0.02073 -0.78752 D36 1.29752 0.00084 -0.00979 0.03412 0.02451 1.32203 D37 -2.94590 0.00024 -0.00934 0.03006 0.02095 -2.92495 D38 -2.96807 0.00007 -0.01378 0.03683 0.02319 -2.94488 D39 -0.86229 0.00048 -0.01045 0.03739 0.02697 -0.83532 D40 1.17747 -0.00012 -0.01000 0.03333 0.02341 1.20088 D41 1.28649 0.00028 -0.01660 0.04251 0.02605 1.31253 D42 -2.89093 0.00069 -0.01327 0.04308 0.02983 -2.86109 D43 -0.85116 0.00010 -0.01281 0.03902 0.02627 -0.82489 Item Value Threshold Converged? Maximum Force 0.036808 0.000450 NO RMS Force 0.004155 0.000300 NO Maximum Displacement 0.112475 0.001800 NO RMS Displacement 0.024260 0.001200 NO Predicted change in Energy=-1.242706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.676571 -1.085906 -0.013925 2 6 0 -2.140972 -1.133244 0.039512 3 6 0 -1.534923 0.210023 0.340868 4 6 0 -2.239099 1.241710 0.820156 5 6 0 -3.711074 1.167128 1.120465 6 6 0 -4.227138 -0.279975 1.172645 7 1 0 -0.467030 0.282758 0.150134 8 1 0 -1.818064 -1.844972 0.830755 9 1 0 -1.740691 -1.533949 -0.911250 10 1 0 -3.999995 -0.619243 -0.964280 11 1 0 -4.092490 -2.109184 -0.014309 12 1 0 -1.782073 2.209457 1.011618 13 1 0 -3.938810 1.685371 2.071415 14 1 0 -4.255465 1.727893 0.329221 15 1 0 -3.911390 -0.751873 2.122998 16 1 0 -5.331627 -0.293995 1.172099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537257 0.000000 3 C 2.528233 1.504152 0.000000 4 C 2.860036 2.501887 1.337893 0.000000 5 C 2.522735 2.987539 2.501890 1.504147 0.000000 6 C 1.536423 2.522725 2.860064 2.528255 1.537254 7 H 3.493037 2.195309 1.087229 2.123381 3.499639 8 H 2.178006 1.112156 2.131469 3.115283 3.569336 9 H 2.180267 1.106679 2.156751 3.309148 3.912300 10 H 1.107046 2.174342 2.909926 3.122197 2.760572 11 H 1.104576 2.182608 3.470737 3.919168 3.488182 12 H 3.937039 3.499635 2.123376 1.087229 2.195301 13 H 3.478130 3.912217 3.309097 2.156735 1.106683 14 H 2.893152 3.569470 3.115351 2.131460 1.112154 15 H 2.175582 2.760568 3.122311 2.910039 2.174342 16 H 2.184717 3.488176 3.919175 3.470732 2.182598 6 7 8 9 10 6 C 0.000000 7 H 3.937081 0.000000 8 H 2.893050 2.610704 0.000000 9 H 3.478144 2.459507 1.771244 0.000000 10 H 2.175579 3.812790 3.079835 2.438022 0.000000 11 H 2.184719 4.346538 2.440687 2.581929 1.769442 12 H 3.493071 2.486697 4.058621 4.208589 4.101817 13 H 2.180254 4.208551 4.301177 4.908365 3.811881 14 H 2.178004 4.058661 4.354058 4.301450 2.692110 15 H 1.107048 4.101984 2.691982 3.811855 3.091395 16 H 1.104578 5.004134 3.855796 4.332742 2.538335 11 12 13 14 15 11 H 0.000000 12 H 5.004120 0.000000 13 H 4.332726 2.459543 0.000000 14 H 3.855870 2.610602 1.771248 0.000000 15 H 2.538341 3.812956 2.437944 3.079815 0.000000 16 H 2.497586 4.346534 2.581975 2.440614 1.769444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696047 -1.191355 -0.324992 2 6 0 1.489518 0.050433 0.112644 3 6 0 0.666904 1.308296 0.052974 4 6 0 -0.666786 1.308348 -0.052999 5 6 0 -1.489520 0.050564 -0.112565 6 6 0 -0.696141 -1.191327 0.324937 7 1 0 1.238204 2.231309 0.114035 8 1 0 1.843115 -0.083615 1.158537 9 1 0 2.401617 0.154775 -0.505359 10 1 0 0.593405 -1.195936 -1.427260 11 1 0 1.247188 -2.111668 -0.061637 12 1 0 -1.237998 2.231408 -0.114181 13 1 0 -2.401510 0.154998 0.505588 14 1 0 -1.843293 -0.083427 -1.158403 15 1 0 -0.593502 -1.196037 1.427207 16 1 0 -1.247362 -2.111565 0.061481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7059734 4.5437876 2.5513268 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 146.4559076054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 -0.001765 0.000068 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.605167456612E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.000054166 0.000461484 0.000588213 2 6 0.000843896 0.000413164 0.002731360 3 6 -0.002192090 -0.000500292 -0.001099738 4 6 -0.001262917 -0.001859860 0.001094536 5 6 0.000693002 0.000638466 -0.002726770 6 6 0.000449131 -0.000119465 -0.000587613 7 1 0.000232224 0.000373300 -0.000560636 8 1 -0.000002846 -0.000072113 -0.000669094 9 1 0.000003110 0.000637655 -0.000197210 10 1 -0.000150012 -0.000061266 0.000086946 11 1 0.000228776 0.000187109 0.000330785 12 1 0.000432383 0.000080029 0.000562734 13 1 0.000594025 -0.000228962 0.000196674 14 1 -0.000069399 0.000023621 0.000668109 15 1 -0.000111691 -0.000117140 -0.000088219 16 1 0.000258243 0.000144270 -0.000330076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731360 RMS 0.000836402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886465 RMS 0.000432422 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= -1.13D-03 DEPred=-1.24D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.4000D+00 8.0753D-01 Trust test= 9.08D-01 RLast= 2.69D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00565 0.00648 0.00848 0.01655 Eigenvalues --- 0.03123 0.03187 0.04187 0.04404 0.05056 Eigenvalues --- 0.05392 0.05870 0.06111 0.07399 0.08080 Eigenvalues --- 0.08093 0.09375 0.09468 0.09495 0.11743 Eigenvalues --- 0.12203 0.14276 0.15999 0.18614 0.18878 Eigenvalues --- 0.21978 0.29164 0.29281 0.29858 0.30596 Eigenvalues --- 0.30842 0.31326 0.31383 0.31385 0.31417 Eigenvalues --- 0.31451 0.31465 0.31467 0.31474 0.31758 Eigenvalues --- 0.32471 0.75252 RFO step: Lambda=-2.25583086D-04 EMin= 5.35035916D-03 Quartic linear search produced a step of -0.08806. Iteration 1 RMS(Cart)= 0.01484415 RMS(Int)= 0.00013401 Iteration 2 RMS(Cart)= 0.00016754 RMS(Int)= 0.00002722 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90499 -0.00032 -0.00017 0.00015 -0.00001 2.90499 R2 2.90342 -0.00137 -0.00023 -0.00205 -0.00225 2.90117 R3 2.09201 -0.00006 -0.00041 0.00088 0.00047 2.09249 R4 2.08735 -0.00026 -0.00019 -0.00044 -0.00063 2.08671 R5 2.84244 -0.00189 -0.00050 -0.00392 -0.00442 2.83801 R6 2.10167 -0.00043 -0.00003 -0.00118 -0.00121 2.10046 R7 2.09132 -0.00006 -0.00045 0.00111 0.00066 2.09198 R8 2.52825 -0.00119 -0.00451 0.00468 0.00016 2.52841 R9 2.05456 0.00035 -0.00081 0.00295 0.00215 2.05671 R10 2.84243 -0.00188 -0.00050 -0.00391 -0.00442 2.83801 R11 2.05456 0.00035 -0.00081 0.00296 0.00215 2.05672 R12 2.90499 -0.00031 -0.00016 0.00016 0.00000 2.90499 R13 2.09133 -0.00006 -0.00045 0.00111 0.00066 2.09199 R14 2.10167 -0.00043 -0.00003 -0.00117 -0.00120 2.10046 R15 2.09202 -0.00006 -0.00041 0.00088 0.00047 2.09249 R16 2.08735 -0.00026 -0.00019 -0.00045 -0.00063 2.08672 A1 1.92545 0.00004 -0.00081 0.00640 0.00555 1.93100 A2 1.91204 0.00010 -0.00001 -0.00069 -0.00068 1.91135 A3 1.92583 -0.00006 0.00049 -0.00216 -0.00165 1.92418 A4 1.91471 -0.00022 0.00015 -0.00241 -0.00226 1.91245 A5 1.92973 0.00007 0.00018 -0.00165 -0.00145 1.92828 A6 1.85481 0.00008 0.00003 0.00022 0.00023 1.85504 A7 1.96270 -0.00043 -0.00018 -0.00068 -0.00096 1.96174 A8 1.91184 0.00036 0.00002 0.00633 0.00633 1.91817 A9 1.92047 0.00000 0.00020 -0.00560 -0.00540 1.91507 A10 1.88807 0.00031 -0.00029 0.00728 0.00699 1.89506 A11 1.92809 -0.00016 0.00015 -0.00706 -0.00692 1.92117 A12 1.84885 -0.00004 0.00010 0.00019 0.00031 1.84916 A13 2.15119 0.00039 0.00024 0.00144 0.00158 2.15277 A14 2.00463 -0.00001 -0.00146 0.00430 0.00289 2.00752 A15 2.12731 -0.00038 0.00121 -0.00572 -0.00446 2.12285 A16 2.15120 0.00039 0.00023 0.00145 0.00158 2.15279 A17 2.12730 -0.00038 0.00121 -0.00571 -0.00446 2.12285 A18 2.00462 -0.00001 -0.00145 0.00429 0.00289 2.00751 A19 1.96273 -0.00043 -0.00018 -0.00069 -0.00097 1.96176 A20 1.92807 -0.00016 0.00015 -0.00706 -0.00691 1.92116 A21 1.88807 0.00031 -0.00029 0.00728 0.00699 1.89506 A22 1.92045 0.00000 0.00020 -0.00559 -0.00539 1.91506 A23 1.91184 0.00036 0.00002 0.00632 0.00633 1.91817 A24 1.84886 -0.00005 0.00010 0.00018 0.00030 1.84916 A25 1.92546 0.00004 -0.00080 0.00639 0.00555 1.93101 A26 1.91471 -0.00022 0.00015 -0.00242 -0.00226 1.91245 A27 1.92973 0.00007 0.00018 -0.00165 -0.00145 1.92828 A28 1.91204 0.00010 -0.00002 -0.00068 -0.00068 1.91136 A29 1.92582 -0.00006 0.00049 -0.00215 -0.00165 1.92417 A30 1.85481 0.00008 0.00003 0.00021 0.00023 1.85504 D1 -0.78769 -0.00004 -0.00183 0.00625 0.00443 -0.78326 D2 1.31235 0.00031 -0.00231 0.01935 0.01705 1.32940 D3 -2.94506 0.00047 -0.00205 0.02003 0.01797 -2.92709 D4 1.32186 -0.00023 -0.00217 0.00687 0.00471 1.32657 D5 -2.86129 0.00013 -0.00264 0.01997 0.01733 -2.84396 D6 -0.83551 0.00028 -0.00238 0.02065 0.01826 -0.81726 D7 -2.92512 -0.00012 -0.00185 0.00547 0.00363 -2.92149 D8 -0.82508 0.00024 -0.00232 0.01857 0.01625 -0.80883 D9 1.20070 0.00040 -0.00207 0.01925 0.01717 1.21787 D10 1.06540 -0.00006 0.00006 -0.01616 -0.01610 1.04930 D11 -1.04256 -0.00006 0.00050 -0.01783 -0.01732 -1.05989 D12 -3.08266 -0.00006 0.00026 -0.01565 -0.01539 -3.09806 D13 -1.04255 -0.00006 0.00049 -0.01783 -0.01733 -1.05988 D14 3.13268 -0.00007 0.00093 -0.01949 -0.01856 3.11412 D15 1.09257 -0.00007 0.00070 -0.01732 -0.01663 1.07595 D16 -3.08265 -0.00006 0.00026 -0.01566 -0.01540 -3.09806 D17 1.09257 -0.00007 0.00069 -0.01733 -0.01663 1.07594 D18 -0.94753 -0.00007 0.00046 -0.01515 -0.01470 -0.96223 D19 0.26187 0.00045 0.00521 0.01877 0.02395 0.28582 D20 -2.89133 0.00027 0.00430 0.02106 0.02531 -2.86602 D21 -1.85183 0.00006 0.00549 0.00631 0.01180 -1.84004 D22 1.27815 -0.00012 0.00458 0.00860 0.01316 1.29131 D23 2.41499 0.00002 0.00546 0.00576 0.01123 2.42622 D24 -0.73821 -0.00016 0.00454 0.00805 0.01259 -0.72562 D25 0.00911 -0.00081 -0.00702 -0.03369 -0.04074 -0.03163 D26 -3.12003 -0.00062 -0.00602 -0.03629 -0.04233 3.12083 D27 -3.12007 -0.00062 -0.00601 -0.03620 -0.04224 3.12087 D28 0.03397 -0.00043 -0.00500 -0.03880 -0.04383 -0.00986 D29 0.26170 0.00045 0.00520 0.01879 0.02396 0.28567 D30 2.41481 0.00002 0.00544 0.00580 0.01125 2.42606 D31 -1.85202 0.00006 0.00548 0.00635 0.01182 -1.84020 D32 -2.89155 0.00027 0.00429 0.02116 0.02541 -2.86614 D33 -0.73844 -0.00016 0.00453 0.00817 0.01270 -0.72574 D34 1.27792 -0.00012 0.00457 0.00871 0.01326 1.29118 D35 -0.78752 -0.00004 -0.00183 0.00623 0.00442 -0.78311 D36 1.32203 -0.00023 -0.00216 0.00685 0.00470 1.32673 D37 -2.92495 -0.00012 -0.00184 0.00544 0.00362 -2.92133 D38 -2.94488 0.00047 -0.00204 0.01999 0.01795 -2.92693 D39 -0.83532 0.00028 -0.00238 0.02061 0.01823 -0.81710 D40 1.20088 0.00040 -0.00206 0.01921 0.01715 1.21803 D41 1.31253 0.00031 -0.00229 0.01932 0.01703 1.32956 D42 -2.86109 0.00013 -0.00263 0.01994 0.01731 -2.84379 D43 -0.82489 0.00024 -0.00231 0.01854 0.01622 -0.80867 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.063859 0.001800 NO RMS Displacement 0.014844 0.001200 NO Predicted change in Energy=-1.222821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.674140 -1.092558 -0.007430 2 6 0 -2.138304 -1.134442 0.043570 3 6 0 -1.538369 0.211754 0.332141 4 6 0 -2.238751 1.237868 0.828864 5 6 0 -3.711220 1.170058 1.116395 6 6 0 -4.232438 -0.275280 1.166153 7 1 0 -0.475067 0.297700 0.116402 8 1 0 -1.805071 -1.846471 0.829345 9 1 0 -1.743355 -1.529487 -0.912185 10 1 0 -4.000217 -0.639202 -0.963593 11 1 0 -4.085012 -2.117434 0.005363 12 1 0 -1.771101 2.196490 1.045411 13 1 0 -3.935643 1.681292 2.072321 14 1 0 -4.252129 1.740526 0.330612 15 1 0 -3.930033 -0.744790 2.122301 16 1 0 -5.336560 -0.284025 1.152451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537253 0.000000 3 C 2.525481 1.501811 0.000000 4 C 2.861925 2.500926 1.337976 0.000000 5 C 2.526616 2.989270 2.500936 1.501811 0.000000 6 C 1.535232 2.526608 2.861954 2.525503 1.537253 7 H 3.490303 2.196063 1.088366 2.121815 3.497667 8 H 2.182199 1.111518 2.134158 3.114679 3.579840 9 H 2.176561 1.107029 2.149950 3.306800 3.908347 10 H 1.107296 2.174019 2.909252 3.136727 2.771875 11 H 1.104242 2.181147 3.466596 3.917255 3.490232 12 H 3.943078 3.497660 2.121814 1.088368 2.196055 13 H 3.476779 3.908274 3.306764 2.149942 1.107032 14 H 2.911136 3.579957 3.114746 2.134154 1.111517 15 H 2.173058 2.771867 3.136830 2.909355 2.174022 16 H 2.182359 3.490224 3.917264 3.466596 2.181144 6 7 8 9 10 6 C 0.000000 7 H 3.943110 0.000000 8 H 2.911046 2.621959 0.000000 9 H 3.476789 2.450542 1.771218 0.000000 10 H 2.173059 3.804057 3.080712 2.426660 0.000000 11 H 2.182361 4.344755 2.439364 2.582815 1.769530 12 H 3.490329 2.479549 4.048873 4.209021 4.128704 13 H 2.176556 4.208981 4.304583 4.901275 3.821731 14 H 2.182198 4.048930 4.370741 4.304821 2.720576 15 H 1.107297 4.128826 2.720460 3.821704 3.088498 16 H 1.104242 5.004589 3.875184 4.327242 2.527766 11 12 13 14 15 11 H 0.000000 12 H 5.004580 0.000000 13 H 4.327233 2.450553 0.000000 14 H 3.875251 2.621896 1.771220 0.000000 15 H 2.527766 3.804182 2.426602 3.080696 0.000000 16 H 2.498714 4.344756 2.582867 2.439306 1.769529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699321 -1.192642 -0.316432 2 6 0 1.490064 0.052413 0.116823 3 6 0 0.667641 1.306872 0.043399 4 6 0 -0.667514 1.306928 -0.043434 5 6 0 -1.490067 0.052549 -0.116754 6 6 0 -0.699421 -1.192608 0.316387 7 1 0 1.237554 2.233526 0.075863 8 1 0 1.851887 -0.073279 1.160258 9 1 0 2.397149 0.155537 -0.509336 10 1 0 0.607333 -1.206917 -1.419808 11 1 0 1.248642 -2.109681 -0.039600 12 1 0 -1.237344 2.233632 -0.075938 13 1 0 -2.397057 0.155772 0.509532 14 1 0 -1.852047 -0.073094 -1.160141 15 1 0 -0.607433 -1.206992 1.419762 16 1 0 -1.248821 -2.109576 0.039473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7118188 4.5415130 2.5477922 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 146.4517002270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000370 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.616215532580E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.000038464 0.000354101 0.000181005 2 6 0.000276779 0.000337343 0.000342763 3 6 -0.001011357 0.000665377 -0.000009855 4 6 0.000252062 -0.001184682 0.000012455 5 6 0.000414699 0.000135800 -0.000342882 6 6 0.000316221 -0.000165346 -0.000180596 7 1 0.000026676 -0.000230758 0.000355106 8 1 -0.000230410 0.000360286 -0.000379620 9 1 0.000134024 -0.000130264 -0.000273354 10 1 -0.000024984 -0.000105413 0.000031474 11 1 0.000054939 -0.000060686 0.000252495 12 1 -0.000204982 0.000109398 -0.000356524 13 1 -0.000072721 0.000172177 0.000272524 14 1 0.000250858 -0.000346285 0.000379379 15 1 -0.000107123 0.000015562 -0.000032081 16 1 -0.000036219 0.000073389 -0.000252289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184682 RMS 0.000331296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090421 RMS 0.000198644 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=-1.22D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.4000D+00 3.9677D-01 Trust test= 9.03D-01 RLast= 1.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00460 0.00565 0.00650 0.00836 0.01893 Eigenvalues --- 0.03103 0.03368 0.04214 0.04379 0.05051 Eigenvalues --- 0.05383 0.05857 0.06063 0.07614 0.08129 Eigenvalues --- 0.08137 0.09398 0.09463 0.09467 0.11737 Eigenvalues --- 0.12226 0.14553 0.15999 0.18598 0.18653 Eigenvalues --- 0.21976 0.29190 0.29211 0.29557 0.29968 Eigenvalues --- 0.30842 0.31196 0.31383 0.31385 0.31436 Eigenvalues --- 0.31452 0.31465 0.31467 0.31474 0.31919 Eigenvalues --- 0.32105 0.76479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.50589641D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91562 0.08438 Iteration 1 RMS(Cart)= 0.00499709 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90499 -0.00020 0.00000 -0.00020 -0.00020 2.90478 R2 2.90117 -0.00044 0.00019 -0.00136 -0.00118 2.89999 R3 2.09249 -0.00006 -0.00004 -0.00004 -0.00008 2.09240 R4 2.08671 0.00004 0.00005 -0.00011 -0.00006 2.08665 R5 2.83801 -0.00054 0.00037 -0.00290 -0.00252 2.83549 R6 2.10046 -0.00057 0.00010 -0.00209 -0.00198 2.09848 R7 2.09198 0.00033 -0.00006 0.00120 0.00114 2.09312 R8 2.52841 -0.00109 -0.00001 -0.00115 -0.00116 2.52725 R9 2.05671 -0.00006 -0.00018 0.00065 0.00047 2.05719 R10 2.83801 -0.00054 0.00037 -0.00290 -0.00252 2.83549 R11 2.05672 -0.00006 -0.00018 0.00065 0.00047 2.05719 R12 2.90499 -0.00020 0.00000 -0.00020 -0.00020 2.90478 R13 2.09199 0.00033 -0.00006 0.00120 0.00114 2.09313 R14 2.10046 -0.00057 0.00010 -0.00208 -0.00198 2.09848 R15 2.09249 -0.00006 -0.00004 -0.00004 -0.00008 2.09240 R16 2.08672 0.00004 0.00005 -0.00011 -0.00006 2.08666 A1 1.93100 -0.00005 -0.00047 0.00287 0.00239 1.93339 A2 1.91135 -0.00002 0.00006 0.00034 0.00039 1.91175 A3 1.92418 0.00006 0.00014 -0.00163 -0.00148 1.92269 A4 1.91245 0.00006 0.00019 -0.00001 0.00018 1.91264 A5 1.92828 -0.00007 0.00012 -0.00224 -0.00212 1.92616 A6 1.85504 0.00004 -0.00002 0.00059 0.00057 1.85561 A7 1.96174 -0.00009 0.00008 0.00036 0.00044 1.96218 A8 1.91817 -0.00007 -0.00053 -0.00010 -0.00063 1.91754 A9 1.91507 0.00009 0.00046 -0.00024 0.00021 1.91529 A10 1.89506 0.00001 -0.00059 0.00089 0.00030 1.89537 A11 1.92117 0.00007 0.00058 -0.00086 -0.00027 1.92090 A12 1.84916 0.00000 -0.00003 -0.00006 -0.00009 1.84907 A13 2.15277 0.00016 -0.00013 0.00124 0.00111 2.15388 A14 2.00752 -0.00019 -0.00024 -0.00039 -0.00064 2.00688 A15 2.12285 0.00003 0.00038 -0.00089 -0.00052 2.12233 A16 2.15279 0.00016 -0.00013 0.00124 0.00111 2.15389 A17 2.12285 0.00003 0.00038 -0.00089 -0.00052 2.12233 A18 2.00751 -0.00019 -0.00024 -0.00039 -0.00064 2.00687 A19 1.96176 -0.00009 0.00008 0.00035 0.00043 1.96219 A20 1.92116 0.00007 0.00058 -0.00086 -0.00027 1.92088 A21 1.89506 0.00001 -0.00059 0.00090 0.00031 1.89537 A22 1.91506 0.00009 0.00045 -0.00024 0.00022 1.91528 A23 1.91817 -0.00007 -0.00053 -0.00010 -0.00063 1.91754 A24 1.84916 0.00000 -0.00003 -0.00007 -0.00009 1.84907 A25 1.93101 -0.00005 -0.00047 0.00286 0.00239 1.93340 A26 1.91245 0.00006 0.00019 0.00000 0.00019 1.91264 A27 1.92828 -0.00007 0.00012 -0.00224 -0.00212 1.92616 A28 1.91136 -0.00002 0.00006 0.00034 0.00039 1.91175 A29 1.92417 0.00006 0.00014 -0.00162 -0.00148 1.92269 A30 1.85504 0.00004 -0.00002 0.00059 0.00057 1.85560 D1 -0.78326 0.00006 -0.00037 0.00714 0.00676 -0.77650 D2 1.32940 -0.00004 -0.00144 0.00844 0.00700 1.33640 D3 -2.92709 -0.00003 -0.00152 0.00817 0.00665 -2.92044 D4 1.32657 0.00008 -0.00040 0.00918 0.00878 1.33535 D5 -2.84396 -0.00002 -0.00146 0.01048 0.00902 -2.83494 D6 -0.81726 -0.00001 -0.00154 0.01021 0.00867 -0.80859 D7 -2.92149 0.00014 -0.00031 0.00914 0.00883 -2.91265 D8 -0.80883 0.00005 -0.00137 0.01045 0.00908 -0.79975 D9 1.21787 0.00005 -0.00145 0.01017 0.00873 1.22660 D10 1.04930 -0.00009 0.00136 -0.00827 -0.00692 1.04238 D11 -1.05989 -0.00006 0.00146 -0.01052 -0.00906 -1.06895 D12 -3.09806 -0.00010 0.00130 -0.00991 -0.00862 -3.10668 D13 -1.05988 -0.00006 0.00146 -0.01052 -0.00906 -1.06894 D14 3.11412 -0.00004 0.00157 -0.01277 -0.01120 3.10292 D15 1.07595 -0.00007 0.00140 -0.01216 -0.01076 1.06519 D16 -3.09806 -0.00010 0.00130 -0.00991 -0.00861 -3.10667 D17 1.07594 -0.00007 0.00140 -0.01216 -0.01076 1.06519 D18 -0.96223 -0.00011 0.00124 -0.01155 -0.01031 -0.97254 D19 0.28582 -0.00005 -0.00202 -0.00469 -0.00670 0.27912 D20 -2.86602 -0.00017 -0.00214 -0.00868 -0.01081 -2.87683 D21 -1.84004 0.00009 -0.00100 -0.00542 -0.00641 -1.84645 D22 1.29131 -0.00003 -0.00111 -0.00941 -0.01052 1.28079 D23 2.42622 0.00005 -0.00095 -0.00537 -0.00632 2.41990 D24 -0.72562 -0.00007 -0.00106 -0.00937 -0.01043 -0.73605 D25 -0.03163 0.00004 0.00344 0.00320 0.00664 -0.02499 D26 3.12083 0.00017 0.00357 0.00757 0.01115 3.13197 D27 3.12087 0.00017 0.00356 0.00745 0.01102 3.13188 D28 -0.00986 0.00029 0.00370 0.01182 0.01552 0.00566 D29 0.28567 -0.00005 -0.00202 -0.00461 -0.00663 0.27903 D30 2.42606 0.00005 -0.00095 -0.00530 -0.00625 2.41981 D31 -1.84020 0.00009 -0.00100 -0.00534 -0.00633 -1.84654 D32 -2.86614 -0.00017 -0.00214 -0.00873 -0.01086 -2.87700 D33 -0.72574 -0.00007 -0.00107 -0.00941 -0.01048 -0.73622 D34 1.29118 -0.00003 -0.00112 -0.00945 -0.01057 1.28061 D35 -0.78311 0.00006 -0.00037 0.00707 0.00669 -0.77641 D36 1.32673 0.00008 -0.00040 0.00911 0.00871 1.33544 D37 -2.92133 0.00014 -0.00031 0.00908 0.00877 -2.91256 D38 -2.92693 -0.00003 -0.00151 0.00810 0.00659 -2.92034 D39 -0.81710 -0.00001 -0.00154 0.01014 0.00861 -0.80849 D40 1.21803 0.00005 -0.00145 0.01011 0.00866 1.22669 D41 1.32956 -0.00004 -0.00144 0.00837 0.00694 1.33650 D42 -2.84379 -0.00002 -0.00146 0.01041 0.00895 -2.83484 D43 -0.80867 0.00005 -0.00137 0.01038 0.00901 -0.79965 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.016326 0.001800 NO RMS Displacement 0.004997 0.001200 NO Predicted change in Energy=-1.652470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.673441 -1.093692 -0.005891 2 6 0 -2.137544 -1.133406 0.041620 3 6 0 -1.538947 0.211245 0.333211 4 6 0 -2.239421 1.237499 0.827856 5 6 0 -3.709981 1.170391 1.118336 6 6 0 -4.233233 -0.274213 1.164627 7 1 0 -0.473730 0.295296 0.125041 8 1 0 -1.802498 -1.847271 0.823464 9 1 0 -1.743650 -1.524865 -0.916744 10 1 0 -4.002788 -0.645920 -0.963513 11 1 0 -4.081473 -2.119564 0.013489 12 1 0 -1.772845 2.198618 1.036774 13 1 0 -3.931500 1.679369 2.076839 14 1 0 -4.251906 1.743182 0.336435 15 1 0 -3.937212 -0.744718 2.122231 16 1 0 -5.337243 -0.279954 1.144348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537145 0.000000 3 C 2.524661 1.500477 0.000000 4 C 2.861118 2.499947 1.337361 0.000000 5 C 2.528100 2.989876 2.499954 1.500477 0.000000 6 C 1.534609 2.528097 2.861136 2.524674 1.537145 7 H 3.490641 2.194635 1.088616 2.121169 3.496533 8 H 2.180857 1.110468 2.132439 3.115563 3.582140 9 H 2.177075 1.107634 2.149040 3.304554 3.907994 10 H 1.107253 2.174183 2.913201 3.140977 2.778276 11 H 1.104210 2.179946 3.464006 3.914872 3.490343 12 H 3.941918 3.496529 2.121169 1.088618 2.194630 13 H 3.477675 3.907953 3.304532 2.149032 1.107636 14 H 2.915418 3.582206 3.115604 2.132441 1.110468 15 H 2.172616 2.778278 3.141040 2.913261 2.174185 16 H 2.180243 3.490339 3.914878 3.464005 2.179944 6 7 8 9 10 6 C 0.000000 7 H 3.941946 0.000000 8 H 2.915369 2.616107 0.000000 9 H 3.477680 2.451734 1.770799 0.000000 10 H 2.172614 3.811179 3.078604 2.424549 0.000000 11 H 2.180246 4.342788 2.433913 2.585424 1.769845 12 H 3.490666 2.478222 4.051617 4.204927 4.131003 13 H 2.177074 4.204918 4.305901 4.900545 3.828288 14 H 2.180856 4.051625 4.373574 4.306035 2.731251 15 H 1.107253 4.131114 2.731194 3.828278 3.088021 16 H 1.104210 5.002365 3.879932 4.325716 2.521464 11 12 13 14 15 11 H 0.000000 12 H 5.002357 0.000000 13 H 4.325713 2.451764 0.000000 14 H 3.879968 2.616035 1.770801 0.000000 15 H 2.521469 3.811289 2.424518 3.078594 0.000000 16 H 2.497992 4.342789 2.585458 2.433877 1.769843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699916 -1.192784 -0.314364 2 6 0 1.490502 0.053553 0.115092 3 6 0 0.667249 1.306030 0.044488 4 6 0 -0.667149 1.306075 -0.044491 5 6 0 -1.490503 0.053662 -0.115049 6 6 0 -0.699999 -1.192753 0.314334 7 1 0 1.236274 2.233206 0.085000 8 1 0 1.856156 -0.071668 1.156128 9 1 0 2.395594 0.157828 -0.514821 10 1 0 0.611220 -1.212917 -1.417875 11 1 0 1.248554 -2.108029 -0.030457 12 1 0 -1.236103 2.233291 -0.085120 13 1 0 -2.395538 0.158010 0.514934 14 1 0 -1.856247 -0.071518 -1.156059 15 1 0 -0.611308 -1.212962 1.417844 16 1 0 -1.248698 -2.107944 0.030369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7155409 4.5414055 2.5474130 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 146.4648039452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000023 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618150045824E-02 A.U. after 10 cycles NFock= 9 Conv=0.25D-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 -0.000023606 0.000126071 -0.000123200 2 6 -0.000036512 -0.000086136 -0.000008723 3 6 -0.000011695 0.000661172 0.000061736 4 6 0.000610346 -0.000249419 -0.000066455 5 6 -0.000092947 -0.000003271 0.000011283 6 6 0.000108673 -0.000068165 0.000123195 7 1 -0.000038618 -0.000096305 0.000046278 8 1 -0.000043554 -0.000058454 -0.000008658 9 1 0.000008815 -0.000051512 -0.000098072 10 1 0.000014864 -0.000069222 0.000022909 11 1 -0.000034834 -0.000184126 0.000093579 12 1 -0.000102974 -0.000002132 -0.000043509 13 1 -0.000045345 0.000026827 0.000097688 14 1 -0.000069705 -0.000019349 0.000008594 15 1 -0.000058687 0.000039186 -0.000023203 16 1 -0.000184223 0.000034835 -0.000093440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661172 RMS 0.000152800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341735 RMS 0.000076627 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= -1.93D-05 DEPred=-1.65D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 2.4000D+00 1.7864D-01 Trust test= 1.17D+00 RLast= 5.95D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00345 0.00565 0.00648 0.00829 0.01792 Eigenvalues --- 0.03097 0.03369 0.04210 0.04381 0.05047 Eigenvalues --- 0.05381 0.05855 0.06051 0.07559 0.08149 Eigenvalues --- 0.08167 0.09402 0.09459 0.09480 0.11747 Eigenvalues --- 0.12237 0.14723 0.15999 0.18642 0.18981 Eigenvalues --- 0.21976 0.29076 0.29189 0.29863 0.30531 Eigenvalues --- 0.30842 0.31161 0.31383 0.31385 0.31437 Eigenvalues --- 0.31465 0.31467 0.31474 0.31557 0.31814 Eigenvalues --- 0.37401 0.76012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.19621645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22666 -0.20361 -0.02305 Iteration 1 RMS(Cart)= 0.00317717 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90478 0.00005 -0.00005 0.00044 0.00039 2.90517 R2 2.89999 0.00004 -0.00032 0.00052 0.00020 2.90019 R3 2.09240 -0.00005 -0.00001 -0.00017 -0.00018 2.09223 R4 2.08665 0.00019 -0.00003 0.00069 0.00066 2.08731 R5 2.83549 0.00034 -0.00067 0.00133 0.00066 2.83615 R6 2.09848 0.00002 -0.00048 0.00014 -0.00034 2.09814 R7 2.09312 0.00011 0.00027 0.00038 0.00066 2.09378 R8 2.52725 -0.00030 -0.00026 -0.00058 -0.00084 2.52641 R9 2.05719 -0.00005 0.00016 -0.00008 0.00008 2.05727 R10 2.83549 0.00034 -0.00067 0.00133 0.00066 2.83615 R11 2.05719 -0.00005 0.00016 -0.00008 0.00008 2.05727 R12 2.90478 0.00005 -0.00005 0.00044 0.00039 2.90517 R13 2.09313 0.00011 0.00027 0.00038 0.00066 2.09378 R14 2.09848 0.00002 -0.00048 0.00014 -0.00034 2.09814 R15 2.09240 -0.00005 -0.00001 -0.00017 -0.00018 2.09223 R16 2.08666 0.00019 -0.00003 0.00069 0.00066 2.08731 A1 1.93339 -0.00001 0.00067 0.00097 0.00163 1.93502 A2 1.91175 -0.00003 0.00007 -0.00022 -0.00015 1.91160 A3 1.92269 0.00003 -0.00037 -0.00050 -0.00087 1.92182 A4 1.91264 0.00003 -0.00001 0.00029 0.00028 1.91292 A5 1.92616 -0.00002 -0.00051 -0.00067 -0.00118 1.92498 A6 1.85561 0.00001 0.00013 0.00010 0.00024 1.85584 A7 1.96218 0.00006 0.00008 0.00093 0.00100 1.96318 A8 1.91754 -0.00006 0.00000 -0.00061 -0.00061 1.91694 A9 1.91529 -0.00004 -0.00008 -0.00062 -0.00070 1.91459 A10 1.89537 0.00001 0.00023 0.00043 0.00066 1.89603 A11 1.92090 0.00002 -0.00022 0.00009 -0.00013 1.92077 A12 1.84907 0.00001 -0.00001 -0.00029 -0.00030 1.84876 A13 2.15388 -0.00002 0.00029 -0.00009 0.00019 2.15408 A14 2.00688 -0.00007 -0.00008 -0.00041 -0.00048 2.00640 A15 2.12233 0.00009 -0.00022 0.00048 0.00026 2.12259 A16 2.15389 -0.00003 0.00029 -0.00009 0.00019 2.15409 A17 2.12233 0.00009 -0.00022 0.00048 0.00026 2.12259 A18 2.00687 -0.00007 -0.00008 -0.00040 -0.00048 2.00639 A19 1.96219 0.00006 0.00008 0.00094 0.00101 1.96320 A20 1.92088 0.00002 -0.00022 0.00010 -0.00012 1.92076 A21 1.89537 0.00001 0.00023 0.00042 0.00065 1.89602 A22 1.91528 -0.00004 -0.00007 -0.00063 -0.00071 1.91458 A23 1.91754 -0.00006 0.00000 -0.00061 -0.00060 1.91694 A24 1.84907 0.00001 -0.00001 -0.00029 -0.00030 1.84876 A25 1.93340 -0.00001 0.00067 0.00098 0.00164 1.93503 A26 1.91264 0.00003 -0.00001 0.00028 0.00027 1.91291 A27 1.92616 -0.00002 -0.00051 -0.00067 -0.00117 1.92498 A28 1.91175 -0.00003 0.00007 -0.00023 -0.00016 1.91159 A29 1.92269 0.00003 -0.00037 -0.00050 -0.00087 1.92182 A30 1.85560 0.00001 0.00013 0.00010 0.00023 1.85584 D1 -0.77650 0.00001 0.00163 0.00244 0.00407 -0.77242 D2 1.33640 0.00003 0.00198 0.00318 0.00516 1.34157 D3 -2.92044 -0.00002 0.00192 0.00212 0.00405 -2.91639 D4 1.33535 0.00002 0.00210 0.00328 0.00537 1.34072 D5 -2.83494 0.00004 0.00244 0.00402 0.00646 -2.82847 D6 -0.80859 -0.00001 0.00239 0.00296 0.00535 -0.80324 D7 -2.91265 0.00003 0.00209 0.00298 0.00507 -2.90758 D8 -0.79975 0.00005 0.00243 0.00372 0.00616 -0.79360 D9 1.22660 0.00000 0.00237 0.00266 0.00504 1.23163 D10 1.04238 -0.00006 -0.00194 -0.00407 -0.00601 1.03637 D11 -1.06895 -0.00003 -0.00245 -0.00460 -0.00705 -1.07599 D12 -3.10668 -0.00005 -0.00231 -0.00450 -0.00681 -3.11348 D13 -1.06894 -0.00003 -0.00245 -0.00461 -0.00706 -1.07600 D14 3.10292 0.00000 -0.00297 -0.00513 -0.00810 3.09482 D15 1.06519 -0.00002 -0.00282 -0.00503 -0.00785 1.05734 D16 -3.10667 -0.00005 -0.00231 -0.00451 -0.00682 -3.11349 D17 1.06519 -0.00002 -0.00282 -0.00504 -0.00786 1.05733 D18 -0.97254 -0.00005 -0.00268 -0.00494 -0.00762 -0.98016 D19 0.27912 0.00001 -0.00097 0.00017 -0.00079 0.27832 D20 -2.87683 -0.00002 -0.00187 -0.00122 -0.00308 -2.87991 D21 -1.84645 0.00004 -0.00118 0.00004 -0.00114 -1.84759 D22 1.28079 0.00001 -0.00208 -0.00135 -0.00343 1.27736 D23 2.41990 0.00001 -0.00117 0.00009 -0.00109 2.41881 D24 -0.73605 -0.00002 -0.00207 -0.00130 -0.00337 -0.73942 D25 -0.02499 -0.00002 0.00057 -0.00150 -0.00093 -0.02592 D26 3.13197 0.00002 0.00155 -0.00040 0.00115 3.13312 D27 3.13188 0.00002 0.00152 -0.00001 0.00151 3.13339 D28 0.00566 0.00006 0.00251 0.00108 0.00359 0.00925 D29 0.27903 0.00001 -0.00095 0.00012 -0.00083 0.27820 D30 2.41981 0.00001 -0.00116 0.00003 -0.00112 2.41869 D31 -1.84654 0.00004 -0.00116 -0.00002 -0.00118 -1.84772 D32 -2.87700 -0.00002 -0.00188 -0.00091 -0.00278 -2.87979 D33 -0.73622 -0.00002 -0.00208 -0.00099 -0.00308 -0.73930 D34 1.28061 0.00001 -0.00209 -0.00105 -0.00313 1.27748 D35 -0.77641 0.00001 0.00162 0.00248 0.00411 -0.77231 D36 1.33544 0.00002 0.00208 0.00331 0.00539 1.34083 D37 -2.91256 0.00003 0.00207 0.00301 0.00508 -2.90748 D38 -2.92034 -0.00002 0.00191 0.00216 0.00407 -2.91627 D39 -0.80849 -0.00001 0.00237 0.00299 0.00536 -0.80313 D40 1.22669 0.00000 0.00236 0.00268 0.00505 1.23174 D41 1.33650 0.00003 0.00196 0.00323 0.00519 1.34169 D42 -2.83484 0.00004 0.00243 0.00405 0.00648 -2.82836 D43 -0.79965 0.00005 0.00242 0.00375 0.00617 -0.79349 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.012014 0.001800 NO RMS Displacement 0.003176 0.001200 NO Predicted change in Energy=-3.050640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.673120 -1.095270 -0.004702 2 6 0 -2.136892 -1.132729 0.040529 3 6 0 -1.538367 0.212249 0.332553 4 6 0 -2.238299 1.237711 0.828408 5 6 0 -3.709123 1.170764 1.119397 6 6 0 -4.234574 -0.273332 1.163429 7 1 0 -0.472864 0.295670 0.125371 8 1 0 -1.800325 -1.847716 0.820440 9 1 0 -1.744417 -1.522889 -0.919348 10 1 0 -4.004410 -0.652170 -0.963718 11 1 0 -4.078966 -2.122280 0.019564 12 1 0 -1.772148 2.199242 1.036592 13 1 0 -3.929917 1.677936 2.079424 14 1 0 -4.251578 1.745377 0.339458 15 1 0 -3.943570 -0.743928 2.122417 16 1 0 -5.338841 -0.276637 1.138308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537350 0.000000 3 C 2.525969 1.500825 0.000000 4 C 2.862793 2.500004 1.336918 0.000000 5 C 2.529783 2.990308 2.500011 1.500826 0.000000 6 C 1.534713 2.529770 2.862809 2.525985 1.537352 7 H 3.491886 2.194654 1.088659 2.120958 3.496748 8 H 2.180457 1.110290 2.133098 3.116367 3.583867 9 H 2.177000 1.107982 2.149515 3.304464 3.907980 10 H 1.107160 2.174183 2.917004 3.146826 2.783819 11 H 1.104558 2.179748 3.464481 3.915586 3.491497 12 H 3.943577 3.496743 2.120959 1.088660 2.194652 13 H 3.478534 3.907924 3.304438 2.149513 1.107983 14 H 2.919304 3.583958 3.116416 2.133094 1.110290 15 H 2.172837 2.783794 3.146885 2.917070 2.174180 16 H 2.179738 3.491489 3.915592 3.464484 2.179750 6 7 8 9 10 6 C 0.000000 7 H 3.943575 0.000000 8 H 2.919228 2.615220 0.000000 9 H 3.478539 2.452639 1.770734 0.000000 10 H 2.172843 3.815276 3.077424 2.422331 0.000000 11 H 2.179736 4.342999 2.430841 2.586685 1.770204 12 H 3.491884 2.478316 4.052824 4.204846 4.137002 13 H 2.176995 4.204782 4.307020 4.900441 3.833491 14 H 2.180460 4.052920 4.376106 4.307205 2.739999 15 H 1.107159 4.136998 2.739889 3.833456 3.088098 16 H 1.104558 5.003130 3.884640 4.325156 2.517984 11 12 13 14 15 11 H 0.000000 12 H 5.003129 0.000000 13 H 4.325145 2.452596 0.000000 14 H 3.884700 2.615257 1.770734 0.000000 15 H 2.517971 3.815277 2.422284 3.077410 0.000000 16 H 2.499054 4.342997 2.586721 2.430811 1.770202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700896 -1.193675 -0.312389 2 6 0 1.490755 0.054228 0.114584 3 6 0 0.667019 1.306804 0.043948 4 6 0 -0.667002 1.306806 -0.044010 5 6 0 -1.490762 0.054240 -0.114541 6 6 0 -0.700897 -1.193683 0.312366 7 1 0 1.236188 2.233879 0.085859 8 1 0 1.858478 -0.070366 1.154776 9 1 0 2.395034 0.158098 -0.517172 10 1 0 0.615695 -1.218040 -1.415997 11 1 0 1.249313 -2.107737 -0.022946 12 1 0 -1.236179 2.233886 -0.085750 13 1 0 -2.394973 0.158135 0.517309 14 1 0 -1.858598 -0.070354 -1.154693 15 1 0 -0.615687 -1.218093 1.415972 16 1 0 -1.249320 -2.107733 0.022894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7118946 4.5404215 2.5448545 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 146.4405619212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000138 -0.000016 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618467004708E-02 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 0.000059915 0.000121292 -0.000027509 2 6 -0.000119024 0.000052018 -0.000112235 3 6 0.000132972 -0.000066432 0.000023139 4 6 -0.000010106 0.000143184 -0.000006674 5 6 0.000003416 -0.000127804 0.000104565 6 6 0.000135243 0.000011951 0.000027717 7 1 -0.000064711 -0.000070976 -0.000032600 8 1 0.000024235 -0.000025023 0.000068379 9 1 -0.000019645 0.000041579 0.000040963 10 1 0.000008413 -0.000019622 0.000041515 11 1 -0.000004436 -0.000058902 0.000031485 12 1 -0.000091564 -0.000031898 0.000023798 13 1 0.000032147 -0.000033173 -0.000041374 14 1 -0.000015453 0.000031376 -0.000068470 15 1 -0.000015284 0.000014793 -0.000040810 16 1 -0.000056119 0.000017638 -0.000031890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143184 RMS 0.000063120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105767 RMS 0.000036921 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= -3.17D-06 DEPred=-3.05D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 2.4000D+00 9.8391D-02 Trust test= 1.04D+00 RLast= 3.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00305 0.00566 0.00647 0.00790 0.01830 Eigenvalues --- 0.03093 0.03398 0.04204 0.04386 0.05044 Eigenvalues --- 0.05386 0.05854 0.06032 0.07603 0.08163 Eigenvalues --- 0.08183 0.09409 0.09492 0.09553 0.11749 Eigenvalues --- 0.12247 0.14184 0.15998 0.18666 0.19029 Eigenvalues --- 0.21977 0.28659 0.29191 0.30021 0.30720 Eigenvalues --- 0.30842 0.31040 0.31383 0.31385 0.31457 Eigenvalues --- 0.31465 0.31467 0.31474 0.31755 0.32937 Eigenvalues --- 0.39381 0.76452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.43449902D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01770 0.01235 -0.02657 -0.00348 Iteration 1 RMS(Cart)= 0.00055876 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90517 -0.00011 0.00000 -0.00030 -0.00030 2.90487 R2 2.90019 -0.00008 -0.00004 -0.00022 -0.00026 2.89993 R3 2.09223 -0.00005 0.00000 -0.00016 -0.00017 2.09206 R4 2.08731 0.00006 0.00001 0.00023 0.00024 2.08755 R5 2.83615 -0.00004 -0.00008 -0.00003 -0.00011 2.83604 R6 2.09814 0.00007 -0.00007 0.00024 0.00017 2.09831 R7 2.09378 -0.00006 0.00005 -0.00016 -0.00011 2.09367 R8 2.52641 0.00010 -0.00005 0.00010 0.00005 2.52646 R9 2.05727 -0.00006 0.00002 -0.00023 -0.00020 2.05706 R10 2.83615 -0.00004 -0.00008 -0.00003 -0.00011 2.83604 R11 2.05727 -0.00006 0.00002 -0.00023 -0.00021 2.05706 R12 2.90517 -0.00011 0.00000 -0.00030 -0.00030 2.90487 R13 2.09378 -0.00006 0.00005 -0.00016 -0.00011 2.09367 R14 2.09814 0.00007 -0.00007 0.00024 0.00017 2.09832 R15 2.09223 -0.00005 0.00000 -0.00016 -0.00016 2.09206 R16 2.08731 0.00006 0.00001 0.00023 0.00024 2.08755 A1 1.93502 0.00000 0.00012 0.00007 0.00018 1.93521 A2 1.91160 0.00000 0.00001 0.00011 0.00012 1.91172 A3 1.92182 0.00000 -0.00007 -0.00022 -0.00028 1.92154 A4 1.91292 0.00000 0.00000 0.00010 0.00011 1.91303 A5 1.92498 -0.00001 -0.00009 -0.00021 -0.00030 1.92468 A6 1.85584 0.00001 0.00002 0.00015 0.00018 1.85602 A7 1.96318 0.00005 0.00003 0.00036 0.00038 1.96357 A8 1.91694 0.00000 -0.00001 -0.00009 -0.00010 1.91684 A9 1.91459 -0.00001 -0.00002 -0.00004 -0.00007 1.91452 A10 1.89603 -0.00003 0.00005 -0.00028 -0.00023 1.89580 A11 1.92077 -0.00002 -0.00003 -0.00011 -0.00014 1.92063 A12 1.84876 0.00002 -0.00001 0.00015 0.00014 1.84890 A13 2.15408 -0.00005 0.00004 -0.00019 -0.00015 2.15393 A14 2.00640 -0.00005 -0.00002 -0.00042 -0.00044 2.00596 A15 2.12259 0.00010 -0.00003 0.00062 0.00059 2.12318 A16 2.15409 -0.00005 0.00004 -0.00020 -0.00016 2.15393 A17 2.12259 0.00010 -0.00003 0.00062 0.00059 2.12318 A18 2.00639 -0.00005 -0.00002 -0.00042 -0.00044 2.00595 A19 1.96320 0.00005 0.00003 0.00033 0.00036 1.96356 A20 1.92076 -0.00002 -0.00003 -0.00012 -0.00015 1.92061 A21 1.89602 -0.00003 0.00005 -0.00025 -0.00021 1.89581 A22 1.91458 -0.00001 -0.00002 -0.00002 -0.00005 1.91453 A23 1.91694 -0.00001 -0.00001 -0.00010 -0.00011 1.91683 A24 1.84876 0.00002 -0.00001 0.00015 0.00014 1.84891 A25 1.93503 0.00000 0.00012 0.00004 0.00015 1.93519 A26 1.91291 0.00000 0.00000 0.00013 0.00014 1.91305 A27 1.92498 -0.00001 -0.00009 -0.00023 -0.00032 1.92466 A28 1.91159 0.00000 0.00001 0.00013 0.00014 1.91173 A29 1.92182 0.00000 -0.00007 -0.00022 -0.00029 1.92153 A30 1.85584 0.00001 0.00002 0.00016 0.00018 1.85602 D1 -0.77242 -0.00001 0.00029 0.00035 0.00064 -0.77178 D2 1.34157 -0.00001 0.00036 0.00017 0.00053 1.34210 D3 -2.91639 0.00000 0.00033 0.00027 0.00061 -2.91578 D4 1.34072 0.00000 0.00038 0.00059 0.00097 1.34169 D5 -2.82847 -0.00001 0.00045 0.00042 0.00086 -2.82761 D6 -0.80324 0.00000 0.00042 0.00052 0.00094 -0.80231 D7 -2.90758 0.00001 0.00037 0.00072 0.00109 -2.90650 D8 -0.79360 0.00000 0.00044 0.00054 0.00098 -0.79261 D9 1.23163 0.00001 0.00041 0.00064 0.00106 1.23269 D10 1.03637 0.00000 -0.00037 -0.00049 -0.00086 1.03551 D11 -1.07599 0.00000 -0.00046 -0.00076 -0.00122 -1.07721 D12 -3.11348 -0.00001 -0.00043 -0.00090 -0.00134 -3.11482 D13 -1.07600 0.00000 -0.00046 -0.00074 -0.00120 -1.07719 D14 3.09482 -0.00001 -0.00054 -0.00101 -0.00156 3.09327 D15 1.05734 -0.00001 -0.00052 -0.00115 -0.00167 1.05566 D16 -3.11349 -0.00001 -0.00043 -0.00086 -0.00130 -3.11479 D17 1.05733 -0.00001 -0.00052 -0.00114 -0.00166 1.05567 D18 -0.98016 -0.00002 -0.00050 -0.00128 -0.00178 -0.98194 D19 0.27832 0.00000 -0.00013 -0.00022 -0.00035 0.27797 D20 -2.87991 0.00001 -0.00029 0.00052 0.00023 -2.87968 D21 -1.84759 -0.00001 -0.00017 -0.00014 -0.00032 -1.84790 D22 1.27736 0.00001 -0.00033 0.00060 0.00027 1.27763 D23 2.41881 0.00000 -0.00017 -0.00010 -0.00027 2.41854 D24 -0.73942 0.00001 -0.00033 0.00064 0.00031 -0.73912 D25 -0.02592 0.00001 0.00004 0.00008 0.00012 -0.02580 D26 3.13312 0.00000 0.00021 0.00022 0.00043 3.13356 D27 3.13339 0.00000 0.00021 -0.00069 -0.00048 3.13291 D28 0.00925 -0.00001 0.00038 -0.00055 -0.00018 0.00908 D29 0.27820 0.00000 -0.00013 -0.00002 -0.00015 0.27805 D30 2.41869 0.00000 -0.00017 0.00010 -0.00007 2.41862 D31 -1.84772 -0.00001 -0.00017 0.00007 -0.00010 -1.84782 D32 -2.87979 0.00001 -0.00029 -0.00014 -0.00042 -2.88021 D33 -0.73930 0.00001 -0.00033 -0.00002 -0.00034 -0.73964 D34 1.27748 0.00000 -0.00033 -0.00005 -0.00038 1.27710 D35 -0.77231 -0.00001 0.00029 0.00016 0.00045 -0.77186 D36 1.34083 0.00000 0.00037 0.00044 0.00081 1.34165 D37 -2.90748 0.00001 0.00037 0.00058 0.00095 -2.90654 D38 -2.91627 0.00000 0.00033 0.00010 0.00043 -2.91584 D39 -0.80313 0.00000 0.00042 0.00038 0.00079 -0.80234 D40 1.23174 0.00001 0.00041 0.00052 0.00093 1.23266 D41 1.34169 -0.00001 0.00036 -0.00001 0.00035 1.34204 D42 -2.82836 -0.00001 0.00044 0.00027 0.00071 -2.82765 D43 -0.79349 0.00000 0.00044 0.00041 0.00084 -0.79264 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002188 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-3.149207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.673034 -1.095337 -0.004503 2 6 0 -2.136944 -1.132435 0.040387 3 6 0 -1.538178 0.212324 0.332632 4 6 0 -2.238092 1.237760 0.828645 5 6 0 -3.708855 1.170587 1.119576 6 6 0 -4.234618 -0.273235 1.163270 7 1 0 -0.472870 0.295270 0.124833 8 1 0 -1.800118 -1.847563 0.820185 9 1 0 -1.744668 -1.522245 -0.919647 10 1 0 -4.004742 -0.653012 -0.963632 11 1 0 -4.078417 -2.122642 0.020698 12 1 0 -1.772585 2.199474 1.036857 13 1 0 -3.929552 1.677531 2.079680 14 1 0 -4.251200 1.745438 0.339606 15 1 0 -3.944548 -0.743943 2.122386 16 1 0 -5.338990 -0.275973 1.137150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537193 0.000000 3 C 2.526113 1.500768 0.000000 4 C 2.862959 2.499881 1.336946 0.000000 5 C 2.529673 2.989893 2.499877 1.500766 0.000000 6 C 1.534576 2.529689 2.862955 2.526102 1.537191 7 H 3.491643 2.194223 1.088551 2.121237 3.496755 8 H 2.180314 1.110380 2.132945 3.116266 3.583594 9 H 2.176771 1.107925 2.149319 3.304181 3.907403 10 H 1.107073 2.174067 2.917712 3.147749 2.784388 11 H 1.104684 2.179498 3.464417 3.915594 3.491342 12 H 3.943592 3.496760 2.121237 1.088551 2.194218 13 H 3.478277 3.907437 3.304190 2.149308 1.107925 14 H 2.919364 3.583540 3.116243 2.132956 1.110381 15 H 2.172753 2.784435 3.147743 2.917689 2.174076 16 H 2.179481 3.491348 3.915590 3.464409 2.179491 6 7 8 9 10 6 C 0.000000 7 H 3.943640 0.000000 8 H 2.919420 2.614734 0.000000 9 H 3.478278 2.451891 1.770853 0.000000 10 H 2.172737 3.815510 3.077227 2.421866 0.000000 11 H 2.179491 4.342478 2.430122 2.586717 1.770352 12 H 3.491687 2.479323 4.052927 4.204745 4.137772 13 H 2.176777 4.204845 4.306635 4.899820 3.833905 14 H 2.180307 4.052764 4.375891 4.306526 2.740754 15 H 1.107073 4.137963 2.740856 3.833952 3.087944 16 H 1.104684 5.003022 3.885097 4.324668 2.517073 11 12 13 14 15 11 H 0.000000 12 H 5.003012 0.000000 13 H 4.324683 2.452022 0.000000 14 H 3.885049 2.614544 1.770855 0.000000 15 H 2.517107 3.815692 2.421897 3.077233 0.000000 16 H 2.499140 4.342481 2.586707 2.430116 1.770354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700886 -1.193755 -0.312114 2 6 0 1.490567 0.054216 0.114424 3 6 0 0.667080 1.306900 0.044014 4 6 0 -0.666973 1.306957 -0.043906 5 6 0 -1.490555 0.054345 -0.114431 6 6 0 -0.700996 -1.193702 0.312105 7 1 0 1.236805 2.233525 0.085515 8 1 0 1.858478 -0.070228 1.154664 9 1 0 2.394612 0.158063 -0.517569 10 1 0 0.616196 -1.218930 -1.415655 11 1 0 1.249292 -2.107615 -0.021533 12 1 0 -1.236583 2.233629 -0.085920 13 1 0 -2.394631 0.158248 0.517510 14 1 0 -1.858411 -0.070038 -1.154698 15 1 0 -0.616332 -1.218918 1.415647 16 1 0 -1.249477 -2.107504 0.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117163 4.5411856 2.5448759 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 146.4431927781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000025 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618502604499E-02 A.U. after 8 cycles NFock= 7 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 0.000017796 0.000009335 -0.000028263 2 6 -0.000044259 -0.000017378 -0.000055160 3 6 0.000065476 0.000006853 0.000007669 4 6 0.000023277 0.000071285 -0.000046782 5 6 -0.000029052 -0.000039793 0.000073537 6 6 0.000013556 0.000012001 0.000027962 7 1 -0.000014320 -0.000016475 -0.000004466 8 1 0.000019617 -0.000018756 0.000039247 9 1 -0.000000924 0.000015081 0.000014998 10 1 -0.000004829 -0.000005426 0.000007001 11 1 -0.000005081 -0.000022501 0.000000613 12 1 -0.000015790 -0.000013889 0.000025362 13 1 0.000011624 -0.000006688 -0.000014313 14 1 -0.000007459 0.000025707 -0.000039360 15 1 -0.000005992 -0.000002304 -0.000008576 16 1 -0.000023640 0.000002948 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073537 RMS 0.000027361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045593 RMS 0.000013182 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= -3.56D-07 DEPred=-3.15D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.84D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 1 1 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 19136259 trying DSYEV. Eigenvalues --- 0.00288 0.00606 0.00661 0.00777 0.01898 Eigenvalues --- 0.03093 0.03246 0.04202 0.04432 0.05043 Eigenvalues --- 0.05396 0.05854 0.05975 0.07651 0.08165 Eigenvalues --- 0.08184 0.09412 0.09455 0.09502 0.11750 Eigenvalues --- 0.12247 0.12887 0.15998 0.18553 0.18672 Eigenvalues --- 0.21977 0.28528 0.29192 0.29562 0.30361 Eigenvalues --- 0.30842 0.30924 0.31383 0.31386 0.31444 Eigenvalues --- 0.31465 0.31467 0.31474 0.31501 0.31865 Eigenvalues --- 0.43249 0.75630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.78367413D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24869 -0.20031 -0.08554 0.03296 0.00420 Iteration 1 RMS(Cart)= 0.00032910 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90487 0.00000 -0.00005 -0.00002 -0.00007 2.90481 R2 2.89993 0.00002 0.00000 0.00003 0.00003 2.89996 R3 2.09206 -0.00001 -0.00005 -0.00002 -0.00007 2.09200 R4 2.08755 0.00002 0.00010 0.00004 0.00014 2.08769 R5 2.83604 0.00004 0.00012 -0.00003 0.00008 2.83612 R6 2.09831 0.00005 0.00010 0.00009 0.00019 2.09851 R7 2.09367 -0.00002 -0.00004 -0.00004 -0.00008 2.09359 R8 2.52646 0.00004 0.00002 0.00002 0.00003 2.52649 R9 2.05706 -0.00001 -0.00007 -0.00004 -0.00011 2.05695 R10 2.83604 0.00004 0.00012 -0.00001 0.00010 2.83614 R11 2.05706 -0.00001 -0.00007 -0.00004 -0.00011 2.05695 R12 2.90487 0.00000 -0.00005 0.00000 -0.00005 2.90482 R13 2.09367 -0.00002 -0.00004 -0.00004 -0.00008 2.09359 R14 2.09832 0.00004 0.00011 0.00008 0.00019 2.09850 R15 2.09206 -0.00001 -0.00005 -0.00002 -0.00007 2.09199 R16 2.08755 0.00002 0.00010 0.00005 0.00014 2.08769 A1 1.93521 0.00000 0.00001 -0.00001 0.00000 1.93521 A2 1.91172 0.00000 0.00001 0.00011 0.00012 1.91184 A3 1.92154 0.00000 -0.00005 -0.00006 -0.00011 1.92143 A4 1.91303 0.00000 0.00004 0.00002 0.00006 1.91309 A5 1.92468 0.00000 -0.00005 -0.00005 -0.00010 1.92458 A6 1.85602 0.00000 0.00003 -0.00001 0.00003 1.85604 A7 1.96357 0.00002 0.00013 0.00005 0.00018 1.96375 A8 1.91684 0.00000 -0.00006 0.00004 -0.00002 1.91682 A9 1.91452 0.00000 -0.00004 0.00011 0.00008 1.91460 A10 1.89580 -0.00001 -0.00007 -0.00015 -0.00022 1.89558 A11 1.92063 -0.00001 0.00000 -0.00012 -0.00012 1.92051 A12 1.84890 0.00001 0.00002 0.00007 0.00009 1.84899 A13 2.15393 -0.00001 -0.00007 -0.00003 -0.00010 2.15383 A14 2.00596 -0.00001 -0.00012 -0.00009 -0.00021 2.00575 A15 2.12318 0.00002 0.00020 0.00011 0.00030 2.12348 A16 2.15393 -0.00001 -0.00008 0.00000 -0.00008 2.15385 A17 2.12318 0.00002 0.00020 0.00011 0.00031 2.12348 A18 2.00595 -0.00001 -0.00012 -0.00009 -0.00021 2.00575 A19 1.96356 0.00002 0.00013 0.00012 0.00025 1.96380 A20 1.92061 -0.00001 0.00000 -0.00008 -0.00009 1.92053 A21 1.89581 -0.00002 -0.00006 -0.00022 -0.00028 1.89553 A22 1.91453 0.00000 -0.00003 0.00006 0.00002 1.91456 A23 1.91683 0.00000 -0.00006 0.00007 0.00001 1.91684 A24 1.84891 0.00001 0.00002 0.00006 0.00008 1.84898 A25 1.93519 0.00000 0.00001 0.00008 0.00008 1.93527 A26 1.91305 0.00000 0.00005 -0.00008 -0.00003 1.91302 A27 1.92466 0.00000 -0.00005 0.00000 -0.00005 1.92461 A28 1.91173 0.00000 0.00001 0.00005 0.00007 1.91180 A29 1.92153 0.00000 -0.00005 -0.00004 -0.00009 1.92144 A30 1.85602 0.00000 0.00003 -0.00002 0.00001 1.85603 D1 -0.77178 0.00000 0.00009 -0.00009 -0.00001 -0.77179 D2 1.34210 -0.00001 0.00005 -0.00023 -0.00018 1.34192 D3 -2.91578 0.00000 0.00002 -0.00006 -0.00004 -2.91582 D4 1.34169 0.00000 0.00016 -0.00001 0.00015 1.34184 D5 -2.82761 -0.00001 0.00012 -0.00014 -0.00002 -2.82763 D6 -0.80231 0.00000 0.00009 0.00003 0.00012 -0.80219 D7 -2.90650 0.00000 0.00017 0.00002 0.00019 -2.90631 D8 -0.79261 0.00000 0.00014 -0.00012 0.00002 -0.79259 D9 1.23269 0.00000 0.00011 0.00005 0.00016 1.23285 D10 1.03551 0.00000 -0.00018 -0.00022 -0.00040 1.03511 D11 -1.07721 0.00000 -0.00023 -0.00029 -0.00052 -1.07773 D12 -3.11482 0.00000 -0.00028 -0.00021 -0.00049 -3.11531 D13 -1.07719 -0.00001 -0.00023 -0.00036 -0.00059 -1.07779 D14 3.09327 -0.00001 -0.00028 -0.00043 -0.00072 3.09255 D15 1.05566 0.00000 -0.00033 -0.00036 -0.00069 1.05498 D16 -3.11479 0.00000 -0.00027 -0.00034 -0.00060 -3.11540 D17 1.05567 0.00000 -0.00032 -0.00040 -0.00073 1.05494 D18 -0.98194 0.00000 -0.00037 -0.00033 -0.00070 -0.98263 D19 0.27797 0.00000 0.00002 0.00013 0.00015 0.27813 D20 -2.87968 0.00000 0.00020 -0.00100 -0.00080 -2.88048 D21 -1.84790 0.00000 0.00006 0.00016 0.00021 -1.84769 D22 1.27763 0.00000 0.00024 -0.00097 -0.00074 1.27689 D23 2.41854 0.00000 0.00007 0.00023 0.00029 2.41884 D24 -0.73912 0.00000 0.00025 -0.00090 -0.00066 -0.73977 D25 -0.02580 0.00001 -0.00009 0.00017 0.00008 -0.02572 D26 3.13356 -0.00001 -0.00007 -0.00144 -0.00152 3.13204 D27 3.13291 0.00001 -0.00028 0.00137 0.00109 3.13400 D28 0.00908 -0.00001 -0.00026 -0.00024 -0.00050 0.00858 D29 0.27805 0.00000 0.00007 -0.00044 -0.00037 0.27768 D30 2.41862 0.00000 0.00011 -0.00035 -0.00023 2.41839 D31 -1.84782 -0.00001 0.00010 -0.00045 -0.00035 -1.84816 D32 -2.88021 0.00001 0.00006 0.00107 0.00113 -2.87908 D33 -0.73964 0.00001 0.00010 0.00117 0.00127 -0.73837 D34 1.27710 0.00000 0.00009 0.00106 0.00115 1.27826 D35 -0.77186 0.00000 0.00004 0.00043 0.00047 -0.77138 D36 1.34165 0.00000 0.00012 0.00042 0.00054 1.34218 D37 -2.90654 0.00000 0.00014 0.00040 0.00054 -2.90599 D38 -2.91584 0.00000 -0.00002 0.00041 0.00040 -2.91545 D39 -0.80234 0.00000 0.00006 0.00040 0.00046 -0.80188 D40 1.23266 0.00000 0.00008 0.00039 0.00047 1.23313 D41 1.34204 0.00000 0.00001 0.00027 0.00028 1.34232 D42 -2.82765 -0.00001 0.00008 0.00026 0.00035 -2.82730 D43 -0.79264 -0.00001 0.00011 0.00025 0.00035 -0.79229 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-7.811291D-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) 1.5346 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1104 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1079 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3369 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0886 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1104 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8791 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5332 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.096 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6083 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.2759 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.504 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.8268 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.694 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.6211 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.0438 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.9343 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4112 -DE/DX = 0.0 ! ! A14 A(2,3,7) 114.933 -DE/DX = 0.0 ! ! A15 A(4,3,7) 121.6492 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.4111 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.6491 -DE/DX = 0.0 ! ! A18 A(5,4,12) 114.9327 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.5036 -DE/DX = 0.0 ! ! A20 A(4,5,13) 110.0431 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.622 -DE/DX = 0.0 ! ! A22 A(6,5,13) 109.6945 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.8263 -DE/DX = 0.0 ! ! A24 A(13,5,14) 105.9345 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8782 -DE/DX = 0.0 ! ! A26 A(1,6,15) 109.6096 -DE/DX = 0.0 ! ! A27 A(1,6,16) 110.2752 -DE/DX = 0.0 ! ! A28 A(5,6,15) 109.534 -DE/DX = 0.0 ! ! A29 A(5,6,16) 110.0956 -DE/DX = 0.0 ! ! A30 A(15,6,16) 106.3421 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.2199 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.8967 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -167.0621 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.8734 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -162.01 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.9687 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -166.5299 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.4134 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6279 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 59.3304 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -61.7198 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) -178.466 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -61.7186 -DE/DX = 0.0 ! ! D14 D(10,1,6,15) 177.2312 -DE/DX = 0.0 ! ! D15 D(10,1,6,16) 60.4849 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) -178.4644 -DE/DX = 0.0 ! ! D17 D(11,1,6,15) 60.4854 -DE/DX = 0.0 ! ! D18 D(11,1,6,16) -56.2608 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 15.9267 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -164.9938 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -105.877 -DE/DX = 0.0 ! ! D22 D(8,2,3,7) 73.2025 -DE/DX = 0.0 ! ! D23 D(9,2,3,4) 138.5722 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) -42.3482 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.478 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 179.5395 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5024 -DE/DX = 0.0 ! ! D28 D(7,3,4,12) 0.52 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 15.9314 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 138.5769 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) -105.8721 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -165.0239 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -42.3784 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 73.1726 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -44.2241 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) 76.8707 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) -166.5323 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) -167.0655 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) -45.9707 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) 70.6263 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 76.893 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -162.0122 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) -45.4152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.673034 -1.095337 -0.004503 2 6 0 -2.136944 -1.132435 0.040387 3 6 0 -1.538178 0.212324 0.332632 4 6 0 -2.238092 1.237760 0.828645 5 6 0 -3.708855 1.170587 1.119576 6 6 0 -4.234618 -0.273235 1.163270 7 1 0 -0.472870 0.295270 0.124833 8 1 0 -1.800118 -1.847563 0.820185 9 1 0 -1.744668 -1.522245 -0.919647 10 1 0 -4.004742 -0.653012 -0.963632 11 1 0 -4.078417 -2.122642 0.020698 12 1 0 -1.772585 2.199474 1.036857 13 1 0 -3.929552 1.677531 2.079680 14 1 0 -4.251200 1.745438 0.339606 15 1 0 -3.944548 -0.743943 2.122386 16 1 0 -5.338990 -0.275973 1.137150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537193 0.000000 3 C 2.526113 1.500768 0.000000 4 C 2.862959 2.499881 1.336946 0.000000 5 C 2.529673 2.989893 2.499877 1.500766 0.000000 6 C 1.534576 2.529689 2.862955 2.526102 1.537191 7 H 3.491643 2.194223 1.088551 2.121237 3.496755 8 H 2.180314 1.110380 2.132945 3.116266 3.583594 9 H 2.176771 1.107925 2.149319 3.304181 3.907403 10 H 1.107073 2.174067 2.917712 3.147749 2.784388 11 H 1.104684 2.179498 3.464417 3.915594 3.491342 12 H 3.943592 3.496760 2.121237 1.088551 2.194218 13 H 3.478277 3.907437 3.304190 2.149308 1.107925 14 H 2.919364 3.583540 3.116243 2.132956 1.110381 15 H 2.172753 2.784435 3.147743 2.917689 2.174076 16 H 2.179481 3.491348 3.915590 3.464409 2.179491 6 7 8 9 10 6 C 0.000000 7 H 3.943640 0.000000 8 H 2.919420 2.614734 0.000000 9 H 3.478278 2.451891 1.770853 0.000000 10 H 2.172737 3.815510 3.077227 2.421866 0.000000 11 H 2.179491 4.342478 2.430122 2.586717 1.770352 12 H 3.491687 2.479323 4.052927 4.204745 4.137772 13 H 2.176777 4.204845 4.306635 4.899820 3.833905 14 H 2.180307 4.052764 4.375891 4.306526 2.740754 15 H 1.107073 4.137963 2.740856 3.833952 3.087944 16 H 1.104684 5.003022 3.885097 4.324668 2.517073 11 12 13 14 15 11 H 0.000000 12 H 5.003012 0.000000 13 H 4.324683 2.452022 0.000000 14 H 3.885049 2.614544 1.770855 0.000000 15 H 2.517107 3.815692 2.421897 3.077233 0.000000 16 H 2.499140 4.342481 2.586707 2.430116 1.770354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700886 -1.193755 -0.312114 2 6 0 1.490567 0.054216 0.114424 3 6 0 0.667080 1.306900 0.044014 4 6 0 -0.666973 1.306957 -0.043906 5 6 0 -1.490555 0.054345 -0.114431 6 6 0 -0.700996 -1.193702 0.312105 7 1 0 1.236805 2.233525 0.085515 8 1 0 1.858478 -0.070228 1.154664 9 1 0 2.394612 0.158063 -0.517569 10 1 0 0.616196 -1.218930 -1.415655 11 1 0 1.249292 -2.107615 -0.021533 12 1 0 -1.236583 2.233629 -0.085920 13 1 0 -2.394631 0.158248 0.517510 14 1 0 -1.858411 -0.070038 -1.154698 15 1 0 -0.616332 -1.218918 1.415647 16 1 0 -1.249477 -2.107504 0.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117163 4.5411856 2.5448759 ********************************************************************** 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 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47269 -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 4.245270 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256198 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156636 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245268 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 0.867976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860946 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867457 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867552 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867977 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 0.860947 0.000000 0.000000 15 H 0.000000 0.000000 0.867548 0.000000 16 H 0.000000 0.000000 0.000000 0.877967 Mulliken charges: 1 1 C -0.245270 2 C -0.256198 3 C -0.156637 4 C -0.156636 5 C -0.256198 6 C -0.245268 7 H 0.132024 8 H 0.139054 9 H 0.132543 10 H 0.132448 11 H 0.122034 12 H 0.132023 13 H 0.132544 14 H 0.139053 15 H 0.132452 16 H 0.122033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009212 2 C 0.015399 3 C -0.024614 4 C -0.024613 5 C 0.015399 6 C 0.009216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3716 Z= -0.0004 Tot= 0.3716 N-N= 1.464431927781D+02 E-N=-2.509609873045D+02 KE=-2.116786531393D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C6H10|DP2615|14-Nov-2017| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-3.6730340903,-1.0953367558,-0.00450302 25|C,-2.1369442459,-1.1324348496,0.0403873498|C,-1.5381783872,0.212324 2035,0.332631982|C,-2.238092077,1.2377596854,0.8286446812|C,-3.7088551 737,1.1705868642,1.1195759877|C,-4.2346179575,-0.2732347078,1.16327009 37|H,-0.4728696032,0.2952699384,0.1248328117|H,-1.8001175647,-1.847563 2723,0.820184613|H,-1.7446683728,-1.5222450803,-0.9196465087|H,-4.0047 419734,-0.6530116744,-0.9636317857|H,-4.0784166491,-2.1226423302,0.020 6976823|H,-1.7725850031,2.199474184,1.0368569495|H,-3.9295518565,1.677 5306911,2.0796795482|H,-4.2511997903,1.7454381221,0.3396056422|H,-3.94 45483643,-0.743943151,2.12238624|H,-5.3389896512,-0.2759726272,1.13714 97356||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=4.863e-009 |RMSF=2.736e-005|Dipole=-0.1208103,-0.0823413,-0.0002331|PG=C01 [X(C6H 10)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 4 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:48:38 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6730340903,-1.0953367558,-0.0045030225 C,0,-2.1369442459,-1.1324348496,0.0403873498 C,0,-1.5381783872,0.2123242035,0.332631982 C,0,-2.238092077,1.2377596854,0.8286446812 C,0,-3.7088551737,1.1705868642,1.1195759877 C,0,-4.2346179575,-0.2732347078,1.1632700937 H,0,-0.4728696032,0.2952699384,0.1248328117 H,0,-1.8001175647,-1.8475632723,0.820184613 H,0,-1.7446683728,-1.5222450803,-0.9196465087 H,0,-4.0047419734,-0.6530116744,-0.9636317857 H,0,-4.0784166491,-2.1226423302,0.0206976823 H,0,-1.7725850031,2.199474184,1.0368569495 H,0,-3.9295518565,1.6775306911,2.0796795482 H,0,-4.2511997903,1.7454381221,0.3396056422 H,0,-3.9445483643,-0.743943151,2.12238624 H,0,-5.3389896512,-0.2759726272,1.1371497356 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) 1.5346 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5008 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1104 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1079 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3369 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5372 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1079 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1104 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8791 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.5332 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.096 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.6083 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.2759 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.342 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.504 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.8268 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.694 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.6211 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.0438 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 105.9343 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.4112 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 114.933 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 121.6492 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 123.4111 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 121.6491 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 114.9327 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.5036 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 110.0431 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 108.622 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 109.6945 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.8263 calculate D2E/DX2 analytically ! ! A24 A(13,5,14) 105.9345 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.8782 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 109.6096 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 110.2752 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 109.534 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 110.0956 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 106.3421 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -44.2199 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 76.8967 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -167.0621 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 76.8734 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -162.01 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -45.9687 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -166.5299 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -45.4134 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 70.6279 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 59.3304 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -61.7198 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) -178.466 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -61.7186 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,15) 177.2312 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,16) 60.4849 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) -178.4644 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,15) 60.4854 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,16) -56.2608 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 15.9267 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) -164.9938 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -105.877 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,7) 73.2025 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,4) 138.5722 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,7) -42.3482 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.478 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 179.5395 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5024 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,12) 0.52 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 15.9314 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,13) 138.5769 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,14) -105.8721 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) -165.0239 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,13) -42.3784 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 73.1726 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -44.2241 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,15) 76.8707 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) -166.5323 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,1) -167.0655 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,15) -45.9707 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,16) 70.6263 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 76.893 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,15) -162.0122 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,16) -45.4152 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 -3.673034 -1.095337 -0.004503 2 6 0 -2.136944 -1.132435 0.040387 3 6 0 -1.538178 0.212324 0.332632 4 6 0 -2.238092 1.237760 0.828645 5 6 0 -3.708855 1.170587 1.119576 6 6 0 -4.234618 -0.273235 1.163270 7 1 0 -0.472870 0.295270 0.124833 8 1 0 -1.800118 -1.847563 0.820185 9 1 0 -1.744668 -1.522245 -0.919647 10 1 0 -4.004742 -0.653012 -0.963632 11 1 0 -4.078417 -2.122642 0.020698 12 1 0 -1.772585 2.199474 1.036857 13 1 0 -3.929552 1.677531 2.079680 14 1 0 -4.251200 1.745438 0.339606 15 1 0 -3.944548 -0.743943 2.122386 16 1 0 -5.338990 -0.275973 1.137150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537193 0.000000 3 C 2.526113 1.500768 0.000000 4 C 2.862959 2.499881 1.336946 0.000000 5 C 2.529673 2.989893 2.499877 1.500766 0.000000 6 C 1.534576 2.529689 2.862955 2.526102 1.537191 7 H 3.491643 2.194223 1.088551 2.121237 3.496755 8 H 2.180314 1.110380 2.132945 3.116266 3.583594 9 H 2.176771 1.107925 2.149319 3.304181 3.907403 10 H 1.107073 2.174067 2.917712 3.147749 2.784388 11 H 1.104684 2.179498 3.464417 3.915594 3.491342 12 H 3.943592 3.496760 2.121237 1.088551 2.194218 13 H 3.478277 3.907437 3.304190 2.149308 1.107925 14 H 2.919364 3.583540 3.116243 2.132956 1.110381 15 H 2.172753 2.784435 3.147743 2.917689 2.174076 16 H 2.179481 3.491348 3.915590 3.464409 2.179491 6 7 8 9 10 6 C 0.000000 7 H 3.943640 0.000000 8 H 2.919420 2.614734 0.000000 9 H 3.478278 2.451891 1.770853 0.000000 10 H 2.172737 3.815510 3.077227 2.421866 0.000000 11 H 2.179491 4.342478 2.430122 2.586717 1.770352 12 H 3.491687 2.479323 4.052927 4.204745 4.137772 13 H 2.176777 4.204845 4.306635 4.899820 3.833905 14 H 2.180307 4.052764 4.375891 4.306526 2.740754 15 H 1.107073 4.137963 2.740856 3.833952 3.087944 16 H 1.104684 5.003022 3.885097 4.324668 2.517073 11 12 13 14 15 11 H 0.000000 12 H 5.003012 0.000000 13 H 4.324683 2.452022 0.000000 14 H 3.885049 2.614544 1.770855 0.000000 15 H 2.517107 3.815692 2.421897 3.077233 0.000000 16 H 2.499140 4.342481 2.586707 2.430116 1.770354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700886 -1.193755 -0.312114 2 6 0 1.490567 0.054216 0.114424 3 6 0 0.667080 1.306900 0.044014 4 6 0 -0.666973 1.306957 -0.043906 5 6 0 -1.490555 0.054345 -0.114431 6 6 0 -0.700996 -1.193702 0.312105 7 1 0 1.236805 2.233525 0.085515 8 1 0 1.858478 -0.070228 1.154664 9 1 0 2.394612 0.158063 -0.517569 10 1 0 0.616196 -1.218930 -1.415655 11 1 0 1.249292 -2.107615 -0.021533 12 1 0 -1.236583 2.233629 -0.085920 13 1 0 -2.394631 0.158248 0.517510 14 1 0 -1.858411 -0.070038 -1.154698 15 1 0 -0.616332 -1.218918 1.415647 16 1 0 -1.249477 -2.107504 0.021482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117163 4.5411856 2.5448759 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 146.4431927781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\product opt 3.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=895192. 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) = -0.618502604470E-02 A.U. after 2 cycles NFock= 1 Conv=0.61D-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 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47269 -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 4.245270 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256198 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156636 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245268 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 0.867976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860946 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867457 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867552 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867977 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 0.860947 0.000000 0.000000 15 H 0.000000 0.000000 0.867548 0.000000 16 H 0.000000 0.000000 0.000000 0.877967 Mulliken charges: 1 1 C -0.245270 2 C -0.256198 3 C -0.156637 4 C -0.156636 5 C -0.256198 6 C -0.245268 7 H 0.132024 8 H 0.139054 9 H 0.132543 10 H 0.132448 11 H 0.122034 12 H 0.132023 13 H 0.132544 14 H 0.139053 15 H 0.132452 16 H 0.122033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009213 2 C 0.015399 3 C -0.024614 4 C -0.024613 5 C 0.015399 6 C 0.009216 APT charges: 1 1 C -0.217299 2 C -0.292185 3 C -0.129090 4 C -0.129085 5 C -0.292186 6 C -0.217295 7 H 0.139646 8 H 0.132898 9 H 0.134531 10 H 0.117544 11 H 0.113937 12 H 0.139644 13 H 0.134537 14 H 0.132889 15 H 0.117550 16 H 0.113935 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014183 2 C -0.024755 3 C 0.010556 4 C 0.010559 5 C -0.024760 6 C 0.014189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3716 Z= -0.0004 Tot= 0.3716 N-N= 1.464431927781D+02 E-N=-2.509609873020D+02 KE=-2.116786531494D+01 Exact polarizability: 59.571 -0.001 39.688 2.189 -0.001 28.850 Approx polarizability: 42.264 -0.001 26.398 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 --- -5.3444 -5.0020 -3.9820 0.0070 0.0086 0.0810 Low frequencies --- 119.2358 243.5614 343.2574 Diagonal vibrational polarizability: 3.6317618 1.9682923 6.5560910 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 -- 119.2358 243.5614 343.2574 Red. masses -- 1.7420 1.7373 1.8424 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8596 0.2428 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.06 0.06 -0.05 0.13 0.01 0.01 0.02 2 6 -0.02 -0.01 0.14 0.01 0.04 -0.05 0.05 0.01 -0.04 3 6 0.02 0.00 -0.09 0.00 0.02 -0.06 -0.01 -0.02 0.18 4 6 0.02 0.00 -0.09 0.00 0.02 0.06 0.01 -0.02 -0.18 5 6 -0.02 0.01 0.14 -0.01 0.04 0.05 -0.05 0.01 0.04 6 6 0.01 -0.04 -0.06 -0.06 -0.05 -0.13 -0.01 0.01 -0.02 7 1 0.03 0.00 -0.26 0.00 0.03 -0.13 -0.05 -0.01 0.43 8 1 -0.30 -0.02 0.24 0.12 0.15 -0.08 0.35 -0.07 -0.17 9 1 0.15 -0.05 0.38 -0.05 0.01 -0.16 -0.13 0.12 -0.29 10 1 0.02 0.21 -0.06 0.25 -0.32 0.12 0.01 -0.03 0.02 11 1 0.01 0.00 -0.19 0.04 0.03 0.44 -0.01 0.01 0.05 12 1 0.03 0.00 -0.26 0.00 0.03 0.13 0.05 -0.01 -0.43 13 1 0.15 0.05 0.38 0.05 0.01 0.16 0.13 0.12 0.29 14 1 -0.30 0.02 0.24 -0.12 0.15 0.08 -0.35 -0.07 0.17 15 1 0.02 -0.21 -0.06 -0.25 -0.32 -0.12 -0.01 -0.03 -0.02 16 1 0.01 0.00 -0.19 -0.04 0.03 -0.44 0.01 0.01 -0.05 4 5 6 A A A Frequencies -- 469.4451 480.1097 672.2030 Red. masses -- 2.7732 4.2418 1.7015 Frc consts -- 0.3601 0.5761 0.4530 IR Inten -- 7.2784 0.2505 43.4588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 2 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 3 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 4 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 5 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 6 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 7 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 8 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 9 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 10 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.02 11 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 12 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 13 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 14 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 15 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.02 16 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 7 8 9 A A A Frequencies -- 764.0017 806.1517 918.5241 Red. masses -- 1.3110 1.3468 2.3143 Frc consts -- 0.4508 0.5157 1.1504 IR Inten -- 31.3213 6.5459 18.4931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 2 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 3 6 0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 4 6 0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 0.12 0.01 5 6 -0.03 -0.02 0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 6 6 -0.01 0.01 -0.05 0.01 -0.04 -0.06 -0.09 -0.13 -0.04 7 1 0.05 0.07 -0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 8 1 0.13 -0.11 -0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 9 1 -0.13 0.08 -0.11 -0.25 -0.03 -0.27 0.23 0.03 0.17 10 1 0.15 -0.16 -0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 11 1 -0.03 0.04 0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 12 1 0.05 -0.07 -0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 13 1 -0.13 -0.08 -0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 14 1 0.13 0.11 -0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 15 1 0.15 0.16 -0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 16 1 -0.03 -0.04 0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 10 11 12 A A A Frequencies -- 929.2071 942.4545 960.7662 Red. masses -- 1.6651 1.5033 1.9399 Frc consts -- 0.8471 0.7867 1.0550 IR Inten -- 5.9408 4.4471 0.6179 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 2 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 3 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 4 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 5 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 6 6 -0.07 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 7 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.09 0.54 8 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 9 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.15 -0.23 -0.14 10 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 11 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 12 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 13 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 14 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 15 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 16 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 13 14 15 A A A Frequencies -- 995.0782 1028.0012 1071.6929 Red. masses -- 1.9158 2.1207 2.0041 Frc consts -- 1.1177 1.3204 1.3562 IR Inten -- 15.7914 9.1508 0.9123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 2 6 0.14 0.02 0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 3 6 -0.05 0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 4 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 5 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 6 6 -0.05 0.10 -0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 7 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 8 1 0.04 0.03 0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 9 1 0.15 0.01 0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 10 1 0.04 0.05 -0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 11 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 -0.01 -0.04 -0.13 12 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 0.01 -0.04 0.21 13 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 14 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 0.29 0.33 -0.06 15 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 16 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 0.01 -0.04 0.13 16 17 18 A A A Frequencies -- 1108.8459 1122.2448 1156.1683 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8110 0.9134 0.9016 IR Inten -- 4.2303 1.7864 0.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 2 6 -0.02 0.01 -0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 3 6 0.00 -0.02 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 4 6 0.00 0.02 0.05 0.01 0.00 0.01 0.03 0.03 -0.01 5 6 -0.02 -0.01 -0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 6 6 0.01 -0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 7 1 0.09 -0.06 -0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 8 1 -0.08 0.46 0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 9 1 0.03 -0.35 -0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 10 1 0.26 0.18 -0.02 0.27 0.24 -0.01 0.17 0.19 0.01 11 1 -0.13 -0.07 0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 12 1 0.09 0.06 -0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 13 1 0.03 0.35 -0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 14 1 -0.08 -0.46 0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 15 1 0.26 -0.18 -0.02 -0.27 0.24 0.01 0.17 -0.19 0.01 16 1 -0.13 0.07 0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 19 20 21 A A A Frequencies -- 1168.7615 1184.4623 1193.2711 Red. masses -- 1.2399 1.4385 1.3885 Frc consts -- 0.9979 1.1891 1.1648 IR Inten -- 0.1140 1.4599 0.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.05 -0.08 -0.02 0.11 -0.03 -0.06 -0.06 2 6 -0.01 -0.04 -0.02 0.01 0.03 -0.01 0.02 0.07 0.05 3 6 0.01 0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 0.01 4 6 -0.01 0.02 0.01 0.00 0.00 0.02 0.02 0.04 0.01 5 6 0.01 -0.04 0.02 -0.01 0.03 0.01 0.02 -0.07 0.05 6 6 -0.05 0.04 -0.05 0.08 -0.02 -0.10 -0.03 0.06 -0.06 7 1 0.34 -0.20 0.03 -0.32 0.20 0.00 0.17 -0.11 0.01 8 1 0.02 -0.27 -0.05 -0.07 -0.49 -0.04 0.04 0.46 0.08 9 1 0.03 0.01 0.04 0.01 0.16 0.04 -0.03 0.17 -0.01 10 1 -0.15 0.04 0.06 -0.22 0.04 0.09 -0.36 -0.25 -0.02 11 1 0.42 0.23 -0.07 -0.04 -0.04 -0.04 0.07 0.02 -0.04 12 1 -0.34 -0.20 -0.03 0.32 0.20 0.00 0.17 0.11 0.01 13 1 -0.03 0.01 -0.04 -0.01 0.16 -0.04 -0.03 -0.17 -0.01 14 1 -0.02 -0.27 0.05 0.07 -0.49 0.04 0.04 -0.46 0.08 15 1 0.15 0.04 -0.06 0.22 0.04 -0.09 -0.36 0.25 -0.02 16 1 -0.42 0.23 0.07 0.04 -0.04 0.04 0.07 -0.02 -0.04 22 23 24 A A A Frequencies -- 1226.0367 1268.1493 1269.7101 Red. masses -- 1.0651 1.0976 1.1223 Frc consts -- 0.9433 1.0400 1.0660 IR Inten -- 0.9926 58.7044 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 0.00 -0.01 -0.06 0.01 -0.02 0.07 0.00 0.02 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.01 -0.06 -0.01 -0.02 -0.07 0.00 -0.02 6 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.23 0.15 -0.01 0.03 -0.01 0.00 0.06 -0.03 0.00 8 1 0.03 -0.23 -0.06 0.46 0.03 -0.18 -0.45 -0.04 0.18 9 1 0.01 -0.31 -0.03 0.26 -0.04 0.41 -0.25 0.04 -0.41 10 1 0.43 0.20 -0.06 0.01 -0.06 0.00 0.11 -0.03 0.00 11 1 0.18 0.10 -0.02 -0.01 -0.03 -0.08 0.07 0.03 -0.07 12 1 0.23 0.15 0.01 0.03 0.01 0.00 -0.06 -0.03 0.00 13 1 -0.01 -0.31 0.03 0.26 0.04 0.41 0.25 0.04 0.41 14 1 -0.03 -0.23 0.06 0.46 -0.03 -0.18 0.45 -0.04 -0.18 15 1 -0.43 0.20 0.06 0.01 0.06 0.00 -0.11 -0.03 0.00 16 1 -0.18 0.10 0.02 -0.01 0.03 -0.08 -0.07 0.03 0.07 25 26 27 A A A Frequencies -- 1283.5587 1288.9989 1293.2508 Red. masses -- 2.0697 1.1013 1.2396 Frc consts -- 2.0091 1.0781 1.2215 IR Inten -- 0.0501 19.3844 8.7589 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 2 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 3 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 5 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 6 6 -0.17 0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 7 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 0.01 0.00 0.00 8 1 -0.07 0.04 0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 9 1 -0.10 -0.09 -0.12 -0.05 -0.02 -0.07 -0.03 0.10 -0.04 10 1 -0.33 -0.25 0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 11 1 -0.09 -0.10 -0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 12 1 0.38 0.26 0.03 0.02 0.02 0.00 0.01 0.00 0.00 13 1 0.10 -0.09 0.12 0.05 -0.02 0.07 -0.03 -0.10 -0.04 14 1 0.07 0.04 -0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 15 1 0.33 -0.25 -0.05 0.27 0.41 0.01 0.17 0.48 0.02 16 1 0.09 -0.10 0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 28 29 30 A A A Frequencies -- 1308.1452 1323.8417 1344.8658 Red. masses -- 1.8229 1.2996 1.7435 Frc consts -- 1.8379 1.3419 1.8579 IR Inten -- 11.6738 4.0227 25.1679 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 2 6 -0.02 -0.14 -0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 3 6 -0.01 0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 4 6 -0.01 -0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 5 6 -0.02 0.14 -0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 6 6 0.08 -0.08 -0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 7 1 -0.05 0.06 -0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 8 1 0.05 0.26 0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 9 1 -0.01 0.21 0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 10 1 -0.37 0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 11 1 -0.28 -0.04 0.35 0.27 0.15 -0.04 -0.24 -0.19 -0.06 12 1 -0.05 -0.06 -0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 13 1 -0.01 -0.21 0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 14 1 0.05 -0.26 0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 15 1 -0.37 -0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 16 1 -0.28 0.04 0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 31 32 33 A A A Frequencies -- 1354.4786 1801.2452 2663.7586 Red. masses -- 2.0070 9.2609 1.0776 Frc consts -- 2.1694 17.7031 4.5051 IR Inten -- 1.0693 0.6475 1.3139 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 2 6 -0.07 0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 0.04 3 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 4 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 5 6 -0.07 -0.09 0.00 0.06 0.03 0.00 0.01 -0.01 -0.04 6 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 7 1 -0.45 0.24 -0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 8 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 -0.15 0.05 -0.38 9 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 0.29 0.03 -0.18 10 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 0.02 0.02 0.37 11 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 0.14 -0.23 0.06 12 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 13 1 -0.05 0.13 -0.05 0.02 0.19 0.06 -0.29 0.03 0.18 14 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 0.15 0.05 0.38 15 1 -0.18 0.11 0.01 0.01 0.00 0.00 -0.02 0.02 -0.37 16 1 -0.31 0.18 0.00 0.03 -0.02 0.01 -0.14 -0.23 -0.06 34 35 36 A A A Frequencies -- 2665.6954 2678.0784 2686.6240 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5228 4.5902 4.6343 IR Inten -- 26.5155 10.3141 77.7564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 0.02 -0.04 0.02 -0.03 0.04 2 6 0.01 0.01 -0.05 0.01 0.01 -0.04 -0.01 -0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.05 -0.01 0.01 0.04 -0.01 0.01 0.02 6 6 0.01 0.01 0.02 0.01 0.02 0.04 0.02 0.03 0.04 7 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 8 1 0.18 -0.06 0.44 0.12 -0.04 0.29 -0.08 0.02 -0.17 9 1 -0.35 -0.03 0.22 -0.28 -0.03 0.18 0.21 0.02 -0.13 10 1 -0.01 -0.01 -0.23 0.02 0.03 0.39 -0.02 -0.03 -0.39 11 1 -0.10 0.17 -0.04 0.18 -0.30 0.08 -0.25 0.42 -0.11 12 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 13 1 -0.35 0.03 0.22 0.28 -0.03 -0.18 0.21 -0.02 -0.13 14 1 0.18 0.06 0.44 -0.12 -0.04 -0.29 -0.08 -0.02 -0.17 15 1 -0.01 0.01 -0.23 -0.02 0.03 -0.39 -0.02 0.03 -0.39 16 1 -0.10 -0.17 -0.04 -0.18 -0.30 -0.08 -0.25 -0.42 -0.11 37 38 39 A A A Frequencies -- 2738.7474 2740.1862 2743.7904 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6289 4.6409 4.6339 IR Inten -- 57.4294 2.5831 25.3756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 2 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 7 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 8 1 0.15 -0.06 0.44 0.15 -0.06 0.45 -0.01 0.00 -0.04 9 1 0.41 0.05 -0.30 0.41 0.05 -0.30 0.00 0.00 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 0.01 -0.04 0.00 -0.46 11 1 0.05 -0.09 0.03 0.02 -0.04 0.01 0.27 -0.44 0.15 12 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 13 1 0.41 -0.05 -0.30 -0.41 0.05 0.30 0.00 0.00 0.00 14 1 0.15 0.06 0.44 -0.15 -0.06 -0.45 0.01 0.00 0.04 15 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.04 0.00 0.46 16 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 -0.27 -0.44 -0.15 40 41 42 A A A Frequencies -- 2745.6942 2747.7656 2759.4582 Red. masses -- 1.0666 1.0549 1.0771 Frc consts -- 4.7374 4.6926 4.8322 IR Inten -- 83.9741 25.2048 48.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 -0.03 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 3 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 4 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 6 6 0.00 -0.01 0.01 0.02 0.03 -0.03 0.00 0.00 0.00 7 1 0.36 0.57 0.03 0.10 0.16 0.01 0.37 0.59 0.03 8 1 0.00 0.00 0.01 0.04 -0.01 0.10 0.02 -0.01 0.06 9 1 0.05 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 10 1 -0.01 0.00 -0.15 0.04 0.01 0.51 0.00 0.00 -0.02 11 1 0.06 -0.10 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 12 1 0.36 -0.57 0.03 0.10 -0.16 0.01 -0.37 0.59 -0.03 13 1 0.05 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 14 1 0.00 0.00 0.01 0.04 0.01 0.10 -0.02 -0.01 -0.06 15 1 -0.01 0.00 -0.15 0.04 -0.01 0.51 0.00 0.00 0.02 16 1 0.06 0.10 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 ------------------- - 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 -- 383.03266 397.41630 709.16668 X 1.00000 -0.00001 0.00246 Y 0.00001 1.00000 -0.00001 Z -0.00246 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22613 0.21794 0.12213 Rotational constants (GHZ): 4.71172 4.54119 2.54488 Zero-point vibrational energy 356544.1 (Joules/Mol) 85.21609 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.55 350.43 493.87 675.43 690.77 (Kelvin) 967.15 1099.23 1159.87 1321.55 1336.92 1355.98 1382.33 1431.69 1479.06 1541.93 1595.38 1614.66 1663.47 1681.59 1704.17 1716.85 1763.99 1824.58 1826.83 1846.75 1854.58 1860.70 1882.13 1904.71 1934.96 1948.79 2591.59 3832.55 3835.34 3853.15 3865.45 3940.44 3942.51 3947.70 3950.44 3953.42 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 88.791 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 0.725074D-49 -49.139618 -113.148151 Total V=0 0.210929D+14 13.324137 30.679959 Vib (Bot) 0.210923D-61 -61.675876 -142.013953 Vib (Bot) 1 0.171420D+01 0.234061 0.538944 Vib (Bot) 2 0.803742D+00 -0.094883 -0.218476 Vib (Bot) 3 0.539833D+00 -0.267741 -0.616496 Vib (Bot) 4 0.359474D+00 -0.444333 -1.023115 Vib (Bot) 5 0.348318D+00 -0.458024 -1.054639 Vib (V=0) 0.613590D+01 0.787878 1.814157 Vib (V=0) 1 0.228563D+01 0.359006 0.826641 Vib (V=0) 2 0.144657D+01 0.160341 0.369198 Vib (V=0) 3 0.123581D+01 0.091952 0.211728 Vib (V=0) 4 0.111581D+01 0.047590 0.109580 Vib (V=0) 5 0.110936D+01 0.045074 0.103788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117615D+06 5.070461 11.675169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017796 0.000009335 -0.000028263 2 6 -0.000044258 -0.000017377 -0.000055159 3 6 0.000065476 0.000006852 0.000007670 4 6 0.000023277 0.000071285 -0.000046784 5 6 -0.000029051 -0.000039793 0.000073536 6 6 0.000013555 0.000012001 0.000027962 7 1 -0.000014320 -0.000016475 -0.000004466 8 1 0.000019617 -0.000018756 0.000039247 9 1 -0.000000924 0.000015082 0.000014998 10 1 -0.000004829 -0.000005426 0.000007001 11 1 -0.000005082 -0.000022501 0.000000613 12 1 -0.000015790 -0.000013889 0.000025362 13 1 0.000011624 -0.000006688 -0.000014313 14 1 -0.000007459 0.000025707 -0.000039360 15 1 -0.000005992 -0.000002304 -0.000008576 16 1 -0.000023640 0.000002949 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073536 RMS 0.000027361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045593 RMS 0.000013182 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 --- 0.00117 0.00302 0.00701 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04498 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 0.38208 Eigenvalues --- 0.43753 0.71705 Angle between quadratic step and forces= 62.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019204 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90487 0.00000 0.00000 -0.00007 -0.00007 2.90481 R2 2.89993 0.00002 0.00000 0.00008 0.00008 2.90000 R3 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R4 2.08755 0.00002 0.00000 0.00010 0.00010 2.08765 R5 2.83604 0.00004 0.00000 0.00013 0.00013 2.83618 R6 2.09831 0.00005 0.00000 0.00020 0.00020 2.09851 R7 2.09367 -0.00002 0.00000 -0.00009 -0.00009 2.09358 R8 2.52646 0.00004 0.00000 0.00003 0.00003 2.52649 R9 2.05706 -0.00001 0.00000 -0.00008 -0.00008 2.05698 R10 2.83604 0.00004 0.00000 0.00014 0.00014 2.83618 R11 2.05706 -0.00001 0.00000 -0.00008 -0.00008 2.05698 R12 2.90487 0.00000 0.00000 -0.00006 -0.00006 2.90481 R13 2.09367 -0.00002 0.00000 -0.00009 -0.00009 2.09358 R14 2.09832 0.00004 0.00000 0.00020 0.00020 2.09851 R15 2.09206 -0.00001 0.00000 -0.00005 -0.00005 2.09202 R16 2.08755 0.00002 0.00000 0.00010 0.00010 2.08765 A1 1.93521 0.00000 0.00000 0.00001 0.00001 1.93521 A2 1.91172 0.00000 0.00000 0.00012 0.00012 1.91183 A3 1.92154 0.00000 0.00000 -0.00006 -0.00006 1.92148 A4 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A5 1.92468 0.00000 0.00000 -0.00003 -0.00003 1.92465 A6 1.85602 0.00000 0.00000 -0.00002 -0.00002 1.85599 A7 1.96357 0.00002 0.00000 0.00017 0.00017 1.96373 A8 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A9 1.91452 0.00000 0.00000 0.00008 0.00008 1.91460 A10 1.89580 -0.00001 0.00000 -0.00027 -0.00027 1.89553 A11 1.92063 -0.00001 0.00000 -0.00010 -0.00010 1.92053 A12 1.84890 0.00001 0.00000 0.00010 0.00010 1.84901 A13 2.15393 -0.00001 0.00000 -0.00009 -0.00009 2.15385 A14 2.00596 -0.00001 0.00000 -0.00013 -0.00013 2.00583 A15 2.12318 0.00002 0.00000 0.00022 0.00022 2.12340 A16 2.15393 -0.00001 0.00000 -0.00008 -0.00008 2.15385 A17 2.12318 0.00002 0.00000 0.00022 0.00022 2.12340 A18 2.00595 -0.00001 0.00000 -0.00013 -0.00013 2.00583 A19 1.96356 0.00002 0.00000 0.00018 0.00018 1.96373 A20 1.92061 -0.00001 0.00000 -0.00008 -0.00008 1.92053 A21 1.89581 -0.00002 0.00000 -0.00028 -0.00028 1.89553 A22 1.91453 0.00000 0.00000 0.00007 0.00007 1.91460 A23 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A24 1.84891 0.00001 0.00000 0.00010 0.00010 1.84901 A25 1.93519 0.00000 0.00000 0.00002 0.00002 1.93521 A26 1.91305 0.00000 0.00000 -0.00003 -0.00003 1.91302 A27 1.92466 0.00000 0.00000 -0.00002 -0.00002 1.92465 A28 1.91173 0.00000 0.00000 0.00010 0.00010 1.91183 A29 1.92153 0.00000 0.00000 -0.00005 -0.00005 1.92148 A30 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 D1 -0.77178 0.00000 0.00000 0.00010 0.00010 -0.77168 D2 1.34210 -0.00001 0.00000 -0.00012 -0.00012 1.34198 D3 -2.91578 0.00000 0.00000 0.00005 0.00005 -2.91573 D4 1.34169 0.00000 0.00000 0.00018 0.00018 1.34187 D5 -2.82761 -0.00001 0.00000 -0.00005 -0.00005 -2.82766 D6 -0.80231 0.00000 0.00000 0.00012 0.00012 -0.80218 D7 -2.90650 0.00000 0.00000 0.00018 0.00018 -2.90631 D8 -0.79261 0.00000 0.00000 -0.00004 -0.00004 -0.79266 D9 1.23269 0.00000 0.00000 0.00013 0.00013 1.23282 D10 1.03551 0.00000 0.00000 -0.00025 -0.00025 1.03526 D11 -1.07721 0.00000 0.00000 -0.00037 -0.00037 -1.07759 D12 -3.11482 0.00000 0.00000 -0.00031 -0.00031 -3.11513 D13 -1.07719 -0.00001 0.00000 -0.00039 -0.00039 -1.07759 D14 3.09327 -0.00001 0.00000 -0.00052 -0.00052 3.09275 D15 1.05566 0.00000 0.00000 -0.00046 -0.00046 1.05520 D16 -3.11479 0.00000 0.00000 -0.00034 -0.00034 -3.11513 D17 1.05567 0.00000 0.00000 -0.00047 -0.00047 1.05520 D18 -0.98194 0.00000 0.00000 -0.00041 -0.00041 -0.98235 D19 0.27797 0.00000 0.00000 -0.00005 -0.00005 0.27793 D20 -2.87968 0.00000 0.00000 -0.00001 -0.00001 -2.87970 D21 -1.84790 0.00000 0.00000 0.00003 0.00003 -1.84788 D22 1.27763 0.00000 0.00000 0.00006 0.00006 1.27768 D23 2.41854 0.00000 0.00000 0.00010 0.00010 2.41865 D24 -0.73912 0.00000 0.00000 0.00013 0.00013 -0.73898 D25 -0.02580 0.00001 0.00000 0.00009 0.00009 -0.02570 D26 3.13356 -0.00001 0.00000 -0.00058 -0.00058 3.13297 D27 3.13291 0.00001 0.00000 0.00006 0.00006 3.13297 D28 0.00908 -0.00001 0.00000 -0.00061 -0.00061 0.00846 D29 0.27805 0.00000 0.00000 -0.00013 -0.00013 0.27793 D30 2.41862 0.00000 0.00000 0.00002 0.00002 2.41865 D31 -1.84782 -0.00001 0.00000 -0.00006 -0.00006 -1.84788 D32 -2.88021 0.00001 0.00000 0.00051 0.00051 -2.87970 D33 -0.73964 0.00001 0.00000 0.00066 0.00066 -0.73898 D34 1.27710 0.00000 0.00000 0.00058 0.00058 1.27768 D35 -0.77186 0.00000 0.00000 0.00018 0.00018 -0.77168 D36 1.34165 0.00000 0.00000 0.00022 0.00022 1.34187 D37 -2.90654 0.00000 0.00000 0.00022 0.00022 -2.90631 D38 -2.91584 0.00000 0.00000 0.00011 0.00011 -2.91573 D39 -0.80234 0.00000 0.00000 0.00016 0.00016 -0.80218 D40 1.23266 0.00000 0.00000 0.00016 0.00016 1.23282 D41 1.34204 0.00000 0.00000 -0.00006 -0.00006 1.34198 D42 -2.82765 -0.00001 0.00000 -0.00001 -0.00001 -2.82766 D43 -0.79264 -0.00001 0.00000 -0.00001 -0.00001 -0.79266 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-5.968926D-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) 1.5346 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1104 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1079 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3369 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0886 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1104 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8791 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5332 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.096 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6083 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.2759 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.504 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.8268 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.694 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.6211 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.0438 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.9343 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4112 -DE/DX = 0.0 ! ! A14 A(2,3,7) 114.933 -DE/DX = 0.0 ! ! A15 A(4,3,7) 121.6492 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.4111 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.6491 -DE/DX = 0.0 ! ! A18 A(5,4,12) 114.9327 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.5036 -DE/DX = 0.0 ! ! A20 A(4,5,13) 110.0431 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.622 -DE/DX = 0.0 ! ! A22 A(6,5,13) 109.6945 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.8263 -DE/DX = 0.0 ! ! A24 A(13,5,14) 105.9345 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8782 -DE/DX = 0.0 ! ! A26 A(1,6,15) 109.6096 -DE/DX = 0.0 ! ! A27 A(1,6,16) 110.2752 -DE/DX = 0.0 ! ! A28 A(5,6,15) 109.534 -DE/DX = 0.0 ! ! A29 A(5,6,16) 110.0956 -DE/DX = 0.0 ! ! A30 A(15,6,16) 106.3421 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.2199 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.8967 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -167.0621 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.8734 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -162.01 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.9687 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -166.5299 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.4134 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6279 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 59.3304 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -61.7198 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) -178.466 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -61.7186 -DE/DX = 0.0 ! ! D14 D(10,1,6,15) 177.2312 -DE/DX = 0.0 ! ! D15 D(10,1,6,16) 60.4849 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) -178.4644 -DE/DX = 0.0 ! ! D17 D(11,1,6,15) 60.4854 -DE/DX = 0.0 ! ! D18 D(11,1,6,16) -56.2608 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 15.9267 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -164.9938 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -105.877 -DE/DX = 0.0 ! ! D22 D(8,2,3,7) 73.2025 -DE/DX = 0.0 ! ! D23 D(9,2,3,4) 138.5722 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) -42.3482 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.478 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 179.5395 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5024 -DE/DX = 0.0 ! ! D28 D(7,3,4,12) 0.52 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 15.9314 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 138.5769 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) -105.8721 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -165.0239 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -42.3784 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 73.1726 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -44.2241 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) 76.8707 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) -166.5323 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) -167.0655 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) -45.9707 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) 70.6263 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 76.893 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -162.0122 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) -45.4152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C6H10|DP2615|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-3.6730340903,-1.0953367558,-0.0045030225|C,-2. 1369442459,-1.1324348496,0.0403873498|C,-1.5381783872,0.2123242035,0.3 32631982|C,-2.238092077,1.2377596854,0.8286446812|C,-3.7088551737,1.17 05868642,1.1195759877|C,-4.2346179575,-0.2732347078,1.1632700937|H,-0. 4728696032,0.2952699384,0.1248328117|H,-1.8001175647,-1.8475632723,0.8 20184613|H,-1.7446683728,-1.5222450803,-0.9196465087|H,-4.0047419734,- 0.6530116744,-0.9636317857|H,-4.0784166491,-2.1226423302,0.0206976823| H,-1.7725850031,2.199474184,1.0368569495|H,-3.9295518565,1.6775306911, 2.0796795482|H,-4.2511997903,1.7454381221,0.3396056422|H,-3.9445483643 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54,-0.00001356,-0.00001200,-0.00002796,0.00001432,0.00001647,0.0000044 7,-0.00001962,0.00001876,-0.00003925,0.00000092,-0.00001508,-0.0000150 0,0.00000483,0.00000543,-0.00000700,0.00000508,0.00002250,-0.00000061, 0.00001579,0.00001389,-0.00002536,-0.00001162,0.00000669,0.00001431,0. 00000746,-0.00002571,0.00003936,0.00000599,0.00000230,0.00000858,0.000 02364,-0.00000295,-0.00000053|||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:49:20 2017.