Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2332. 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 31-Oct-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\C yclohexene minimum.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 1.43139 0.5188 -0.12402 H 1.0376 1.51291 0.03567 H 2.50396 0.49965 -0.25009 C 0.67193 -0.57673 -0.15437 H 1.10606 -1.56855 -0.30972 C -0.78722 -0.57515 0.03015 H -1.23136 -1.57034 0.12268 C -1.53548 0.52786 0.06957 H -2.60822 0.51177 0.19463 H -1.13142 1.52599 -0.0272 C -0.80679 1.71738 1.7244 H -1.30441 2.65955 1.91107 H -1.48821 0.87781 1.69416 C 0.50412 1.60333 1.55049 H 1.00174 0.66116 1.36382 H 1.18554 2.4429 1.58073 Add virtual bond connecting atoms H13 and C8 Dist= 3.14D+00. Add virtual bond connecting atoms C14 and H2 Dist= 3.04D+00. Add virtual bond connecting atoms H15 and C1 Dist= 2.94D+00. Add virtual bond connecting atoms H15 and H2 Dist= 2.98D+00. The following ModRedundant input section has been read: B 1 14 F B 8 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 Frozen ! ! R5 R(1,15) 1.5552 estimate D2E/DX2 ! ! R6 R(2,14) 1.6086 estimate D2E/DX2 ! ! R7 R(2,15) 1.5782 estimate D2E/DX2 ! ! R8 R(4,5) 1.0938 estimate D2E/DX2 ! ! R9 R(4,6) 1.4708 estimate D2E/DX2 ! ! R10 R(6,7) 1.0937 estimate D2E/DX2 ! ! R11 R(6,8) 1.3334 estimate D2E/DX2 ! ! R12 R(8,9) 1.0801 estimate D2E/DX2 ! ! R13 R(8,10) 1.0812 estimate D2E/DX2 ! ! R14 R(8,11) 2.1644 Frozen ! ! R15 R(8,13) 1.6625 estimate D2E/DX2 ! ! R16 R(11,12) 1.0817 estimate D2E/DX2 ! ! R17 R(11,13) 1.0817 estimate D2E/DX2 ! ! R18 R(11,14) 1.3273 estimate D2E/DX2 ! ! R19 R(14,15) 1.0817 estimate D2E/DX2 ! ! R20 R(14,16) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2808 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4628 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2551 estimate D2E/DX2 ! ! A4 A(3,1,15) 112.8072 estimate D2E/DX2 ! ! A5 A(4,1,15) 86.5392 estimate D2E/DX2 ! ! A6 A(1,2,14) 108.1545 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.4805 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.1481 estimate D2E/DX2 ! ! A9 A(5,4,6) 114.3666 estimate D2E/DX2 ! ! A10 A(4,6,7) 114.3619 estimate D2E/DX2 ! ! A11 A(4,6,8) 124.1468 estimate D2E/DX2 ! ! A12 A(7,6,8) 121.4867 estimate D2E/DX2 ! ! A13 A(6,8,9) 123.2584 estimate D2E/DX2 ! ! A14 A(6,8,10) 123.4563 estimate D2E/DX2 ! ! A15 A(6,8,13) 100.7804 estimate D2E/DX2 ! ! A16 A(9,8,10) 113.284 estimate D2E/DX2 ! ! A17 A(9,8,13) 85.3102 estimate D2E/DX2 ! ! A18 A(10,8,13) 83.2525 estimate D2E/DX2 ! ! A19 A(12,11,13) 113.0199 estimate D2E/DX2 ! ! A20 A(12,11,14) 123.4897 estimate D2E/DX2 ! ! A21 A(13,11,14) 123.4903 estimate D2E/DX2 ! ! A22 A(8,13,11) 102.0409 estimate D2E/DX2 ! ! A23 A(2,14,11) 117.1147 estimate D2E/DX2 ! ! A24 A(2,14,16) 82.0125 estimate D2E/DX2 ! ! A25 A(11,14,15) 123.4897 estimate D2E/DX2 ! ! A26 A(11,14,16) 123.4903 estimate D2E/DX2 ! ! A27 A(15,14,16) 113.0199 estimate D2E/DX2 ! ! A28 A(1,15,14) 111.8338 estimate D2E/DX2 ! ! D1 D(3,1,2,14) -111.3021 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 68.3018 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -179.4544 estimate D2E/DX2 ! ! D4 D(2,1,4,6) -0.2926 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.1105 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 179.2723 estimate D2E/DX2 ! ! D7 D(15,1,4,5) -115.0232 estimate D2E/DX2 ! ! D8 D(15,1,4,6) 64.1385 estimate D2E/DX2 ! ! D9 D(3,1,15,14) 114.013 estimate D2E/DX2 ! ! D10 D(4,1,15,14) -121.1994 estimate D2E/DX2 ! ! D11 D(1,2,14,11) -111.9461 estimate D2E/DX2 ! ! D12 D(1,2,14,16) 124.4016 estimate D2E/DX2 ! ! D13 D(1,4,6,7) -171.4004 estimate D2E/DX2 ! ! D14 D(1,4,6,8) 9.37 estimate D2E/DX2 ! ! D15 D(5,4,6,7) 7.8149 estimate D2E/DX2 ! ! D16 D(5,4,6,8) -171.4147 estimate D2E/DX2 ! ! D17 D(4,6,8,9) 179.2792 estimate D2E/DX2 ! ! D18 D(4,6,8,10) -0.2737 estimate D2E/DX2 ! ! D19 D(4,6,8,13) -89.2687 estimate D2E/DX2 ! ! D20 D(7,6,8,9) 0.1021 estimate D2E/DX2 ! ! D21 D(7,6,8,10) -179.4507 estimate D2E/DX2 ! ! D22 D(7,6,8,13) 91.5543 estimate D2E/DX2 ! ! D23 D(6,8,13,11) 105.1037 estimate D2E/DX2 ! ! D24 D(9,8,13,11) -131.9042 estimate D2E/DX2 ! ! D25 D(10,8,13,11) -17.7566 estimate D2E/DX2 ! ! D26 D(12,11,13,8) 106.6099 estimate D2E/DX2 ! ! D27 D(14,11,13,8) -73.3901 estimate D2E/DX2 ! ! D28 D(12,11,14,2) -98.7197 estimate D2E/DX2 ! ! D29 D(12,11,14,15) 180.0 estimate D2E/DX2 ! ! D30 D(12,11,14,16) 0.0 estimate D2E/DX2 ! ! D31 D(13,11,14,2) 81.2803 estimate D2E/DX2 ! ! D32 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D33 D(13,11,14,16) 180.0 estimate D2E/DX2 ! ! D34 D(11,14,15,1) 105.0381 estimate D2E/DX2 ! ! D35 D(16,14,15,1) -74.9619 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431387 0.518797 -0.124019 2 1 0 1.037595 1.512913 0.035665 3 1 0 2.503956 0.499646 -0.250093 4 6 0 0.671930 -0.576733 -0.154372 5 1 0 1.106055 -1.568547 -0.309716 6 6 0 -0.787223 -0.575148 0.030155 7 1 0 -1.231355 -1.570342 0.122676 8 6 0 -1.535484 0.527859 0.069569 9 1 0 -2.608220 0.511772 0.194625 10 1 0 -1.131423 1.525989 -0.027201 11 6 0 -0.806794 1.717385 1.724403 12 1 0 -1.304409 2.659552 1.911069 13 1 0 -1.488209 0.877812 1.694159 14 6 0 0.504124 1.603329 1.550487 15 1 0 1.001738 0.661163 1.363821 16 1 0 1.185538 2.442903 1.580732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.080122 1.805154 0.000000 4 C 1.333372 2.129893 2.126986 0.000000 5 H 2.120690 3.101511 2.497018 1.093751 0.000000 6 C 2.478451 2.773083 3.473554 1.470776 2.164914 7 H 3.393458 3.829121 4.286765 2.164835 2.377068 8 C 2.973195 2.755398 4.052167 2.478498 3.393598 9 H 4.052161 3.784114 5.131497 3.473619 4.286948 10 H 2.755324 2.169969 3.784051 2.773030 3.829135 11 C 3.140500 2.509067 4.042597 3.313517 4.312074 12 H 4.026040 3.211993 4.882566 4.318043 5.349676 13 H 3.458136 3.087659 4.456512 3.193582 4.090279 14 C 2.200000 1.608556 2.908527 2.772611 3.726053 15 H 1.555164 1.578215 2.210761 1.986471 2.789841 16 H 2.582402 1.809419 2.977648 3.520309 4.435294 6 7 8 9 10 6 C 0.000000 7 H 1.093721 0.000000 8 C 1.333444 2.120793 0.000000 9 H 2.127082 2.497225 1.080120 0.000000 10 H 2.129916 3.101567 1.081154 1.805207 0.000000 11 C 2.850714 3.681702 2.164356 2.653085 1.791685 12 H 3.777380 4.593004 2.826417 3.042870 2.252061 13 H 2.317624 2.920443 1.662526 1.907095 1.873635 14 C 2.953769 3.888795 2.740394 3.566026 2.273784 15 H 2.550983 3.392162 2.851378 3.797517 2.689469 16 H 3.924883 4.906469 3.654445 4.476959 2.965550 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081722 1.804281 0.000000 14 C 1.327314 2.125186 2.125184 0.000000 15 H 2.125186 3.100218 2.521090 1.081731 0.000000 16 H 2.125184 2.521090 3.100209 1.081722 1.804281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123376 -1.163381 0.375006 2 1 0 0.162576 -1.274344 0.858111 3 1 0 1.709843 -2.070416 0.377680 4 6 0 1.541468 -0.023972 -0.177103 5 1 0 2.517257 0.049626 -0.665684 6 6 0 0.753437 1.217552 -0.205528 7 1 0 1.183025 2.010524 -0.824297 8 6 0 -0.383540 1.397978 0.467378 9 1 0 -0.945133 2.320350 0.444987 10 1 0 -0.831671 0.639897 1.094582 11 6 0 -1.770476 -0.107403 -0.235953 12 1 0 -2.758884 -0.110922 0.203570 13 1 0 -1.492965 0.854664 -0.645267 14 6 0 -0.980067 -1.173184 -0.269534 15 1 0 0.008340 -1.169665 -0.709057 16 1 0 -1.257578 -2.135251 0.139779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6961501 3.7022811 2.2758312 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3596842216 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) = 0.219687251597 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0104 ********************************************************************** 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 -- -1.12253 -0.98410 -0.96081 -0.80364 -0.77893 Alpha occ. eigenvalues -- -0.64999 -0.62320 -0.58865 -0.56931 -0.53767 Alpha occ. eigenvalues -- -0.50599 -0.45673 -0.45263 -0.44914 -0.41450 Alpha occ. eigenvalues -- -0.34395 -0.32375 Alpha virt. eigenvalues -- 0.01209 0.04093 0.07804 0.16336 0.19211 Alpha virt. eigenvalues -- 0.20444 0.21108 0.21409 0.21514 0.21803 Alpha virt. eigenvalues -- 0.22476 0.22848 0.23460 0.23569 0.24032 Alpha virt. eigenvalues -- 0.24520 0.25364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.361254 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.805774 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847283 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112608 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862626 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177749 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858516 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.289546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856017 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821121 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861650 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.821877 0.000000 0.000000 0.000000 14 C 0.000000 4.353550 0.000000 0.000000 15 H 0.000000 0.000000 0.792205 0.000000 16 H 0.000000 0.000000 0.000000 0.858782 Mulliken charges: 1 1 C -0.361254 2 H 0.194226 3 H 0.152717 4 C -0.112608 5 H 0.137374 6 C -0.177749 7 H 0.141484 8 C -0.289546 9 H 0.143983 10 H 0.178879 11 C -0.319443 12 H 0.138350 13 H 0.178123 14 C -0.353550 15 H 0.207795 16 H 0.141218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014311 4 C 0.024766 6 C -0.036266 8 C 0.033317 11 C -0.002970 14 C -0.004536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1337 Y= 0.0314 Z= 0.1815 Tot= 0.2276 N-N= 1.453596842216D+02 E-N=-2.480369655184D+02 KE=-2.111201202340D+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 0.035456717 -0.022915030 -0.070833440 2 1 0.010412007 0.015987611 -0.053702844 3 1 0.001703013 -0.000332477 -0.000414582 4 6 -0.015345253 -0.026474324 -0.018480024 5 1 0.000598106 0.000515262 0.000334312 6 6 0.011941940 -0.021882030 -0.014868254 7 1 -0.000191435 0.001105556 0.000624173 8 6 -0.022023962 -0.018757322 -0.048705162 9 1 -0.003609623 -0.001575587 -0.002708682 10 1 -0.006808649 0.005896716 -0.037730588 11 6 0.005167703 0.030272760 0.046294283 12 1 -0.000077911 0.001584441 -0.000666021 13 1 -0.007068146 -0.000221925 0.045703385 14 6 -0.009146434 0.038751913 0.079807407 15 1 -0.001188446 -0.005631274 0.071002342 16 1 0.000180374 0.003675709 0.004343695 ------------------------------------------------------------------- Cartesian Forces: Max 0.079807407 RMS 0.027080049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059108868 RMS 0.014901337 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01723 0.01899 0.02278 0.02450 0.02523 Eigenvalues --- 0.02928 0.03238 0.03867 0.03959 0.04639 Eigenvalues --- 0.05188 0.05734 0.07772 0.08570 0.09492 Eigenvalues --- 0.10650 0.11333 0.11563 0.12241 0.13048 Eigenvalues --- 0.13723 0.14655 0.15998 0.15999 0.16000 Eigenvalues --- 0.20058 0.27865 0.30577 0.32056 0.34380 Eigenvalues --- 0.34383 0.34386 0.35786 0.35787 0.35855 Eigenvalues --- 0.35980 0.35980 0.54158 0.56029 0.59356 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.04163091D-02 EMin= 1.72284862D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04050611 RMS(Int)= 0.00211499 Iteration 2 RMS(Cart)= 0.00181227 RMS(Int)= 0.00076172 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00076172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076172 Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00002948 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00003293 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00003684 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00003925 Iteration 5 RMS(Cart)= 0.00000200 RMS(Int)= 0.00004058 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00004129 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.01077 0.00000 -0.01555 -0.01512 2.02791 R2 2.04113 0.00175 0.00000 0.00277 0.00277 2.04390 R3 2.51971 0.02880 0.00000 0.02649 0.02672 2.54643 R4 4.15740 0.04950 0.00000 0.00000 0.00000 4.15739 R5 2.93883 0.05069 0.00000 0.11936 0.12016 3.05899 R6 3.03973 0.03683 0.00000 0.06422 0.06451 3.10424 R7 2.98239 0.02848 0.00000 0.15344 0.15303 3.13543 R8 2.06689 -0.00028 0.00000 -0.00046 -0.00046 2.06643 R9 2.77936 -0.00105 0.00000 -0.00813 -0.00838 2.77098 R10 2.06683 -0.00088 0.00000 -0.00144 -0.00144 2.06539 R11 2.51984 0.02504 0.00000 0.02368 0.02317 2.54301 R12 2.04113 0.00329 0.00000 0.00523 0.00523 2.04636 R13 2.04309 0.00628 0.00000 0.00998 0.00998 2.05307 R14 4.09004 0.05911 0.00000 0.00000 0.00000 4.09004 R15 3.14172 0.05289 0.00000 0.10714 0.10712 3.24884 R16 2.04418 0.00130 0.00000 0.00207 0.00207 2.04625 R17 2.04416 0.00886 0.00000 -0.01985 -0.01998 2.02418 R18 2.50826 0.02145 0.00000 0.02537 0.02565 2.53391 R19 2.04418 0.00404 0.00000 -0.02360 -0.02280 2.02138 R20 2.04416 0.00309 0.00000 0.00492 0.00492 2.04908 A1 1.97712 -0.00201 0.00000 -0.01386 -0.01407 1.96305 A2 2.15483 0.00487 0.00000 0.02474 0.02325 2.17808 A3 2.15121 -0.00285 0.00000 -0.01040 -0.01122 2.13999 A4 1.96886 -0.00349 0.00000 -0.02423 -0.02412 1.94474 A5 1.51039 0.01245 0.00000 0.05359 0.05417 1.56456 A6 1.88765 0.00647 0.00000 -0.03213 -0.03224 1.85541 A7 2.12024 0.00064 0.00000 0.00367 0.00360 2.12383 A8 2.16679 -0.00302 0.00000 -0.01247 -0.01256 2.15423 A9 1.99607 0.00233 0.00000 0.00851 0.00842 2.00450 A10 1.99599 0.00008 0.00000 0.00223 0.00259 1.99858 A11 2.16677 0.00153 0.00000 0.00058 -0.00044 2.16633 A12 2.12034 -0.00159 0.00000 -0.00250 -0.00215 2.11819 A13 2.15126 -0.00260 0.00000 -0.01649 -0.01801 2.13326 A14 2.15472 0.00432 0.00000 0.02720 0.02387 2.17858 A15 1.75895 -0.00087 0.00000 -0.00809 -0.00929 1.74966 A16 1.97718 -0.00187 0.00000 -0.01157 -0.01463 1.96255 A17 1.48894 0.00130 0.00000 0.00593 0.00599 1.49494 A18 1.45303 0.02065 0.00000 0.12153 0.12095 1.57398 A19 1.97257 0.00070 0.00000 -0.01646 -0.01644 1.95613 A20 2.15530 -0.00075 0.00000 -0.02094 -0.02094 2.13436 A21 2.15531 0.00006 0.00000 0.03740 0.03705 2.19236 A22 1.78095 0.00464 0.00000 -0.05234 -0.05164 1.72931 A23 2.04404 -0.00737 0.00000 -0.03676 -0.03655 2.00749 A24 1.43139 0.00569 0.00000 0.00263 0.00264 1.43403 A25 2.15530 -0.00345 0.00000 -0.01311 -0.01157 2.14373 A26 2.15531 0.00177 0.00000 0.00122 0.00083 2.15614 A27 1.97257 0.00168 0.00000 0.01189 0.01054 1.98311 A28 1.95187 0.00100 0.00000 -0.06589 -0.06530 1.88657 D1 -1.94259 0.00370 0.00000 -0.01137 -0.01083 -1.95342 D2 1.19209 0.00554 0.00000 0.06294 0.06377 1.25586 D3 -3.13207 0.00366 0.00000 -0.04263 -0.04285 3.10827 D4 -0.00511 -0.00110 0.00000 -0.06817 -0.06815 -0.07326 D5 0.00193 0.00570 0.00000 0.03900 0.03901 0.04094 D6 3.12889 0.00093 0.00000 0.01346 0.01370 -3.14059 D7 -2.00753 0.00197 0.00000 0.03377 0.03353 -1.97400 D8 1.11943 -0.00279 0.00000 0.00823 0.00823 1.12766 D9 1.98990 0.00046 0.00000 0.03867 0.03809 2.02800 D10 -2.11533 0.00239 0.00000 0.04705 0.04541 -2.06992 D11 -1.95383 0.00749 0.00000 0.02490 0.02598 -1.92785 D12 2.17122 0.00378 0.00000 0.02847 0.02951 2.20072 D13 -2.99150 0.01126 0.00000 0.05461 0.05422 -2.93728 D14 0.16354 0.00910 0.00000 0.02775 0.02731 0.19085 D15 0.13639 0.00680 0.00000 0.03068 0.03047 0.16686 D16 -2.99175 0.00464 0.00000 0.00382 0.00356 -2.98819 D17 3.12901 -0.00114 0.00000 -0.00164 -0.00156 3.12745 D18 -0.00478 0.02455 0.00000 0.14362 0.14365 0.13887 D19 -1.55803 -0.00067 0.00000 -0.00321 -0.00397 -1.56200 D20 0.00178 -0.00346 0.00000 -0.03037 -0.03026 -0.02848 D21 -3.13201 0.02223 0.00000 0.11489 0.11494 -3.01706 D22 1.59792 -0.00300 0.00000 -0.03193 -0.03267 1.56525 D23 1.83441 0.00053 0.00000 0.00446 0.00449 1.83889 D24 -2.30216 -0.00191 0.00000 -0.01152 -0.01304 -2.31521 D25 -0.30991 -0.00698 0.00000 -0.04164 -0.04181 -0.35172 D26 1.86069 -0.00447 0.00000 -0.03586 -0.03630 1.82439 D27 -1.28090 -0.00288 0.00000 -0.06271 -0.06355 -1.34445 D28 -1.72298 -0.00412 0.00000 0.01975 0.01960 -1.70338 D29 -3.14159 0.00241 0.00000 -0.02596 -0.02628 3.11531 D30 0.00000 -0.00086 0.00000 -0.00344 -0.00337 -0.00337 D31 1.41861 -0.00589 0.00000 0.04939 0.04947 1.46808 D32 0.00000 0.00065 0.00000 0.00367 0.00359 0.00359 D33 3.14159 -0.00262 0.00000 0.02620 0.02650 -3.11509 D34 1.83326 -0.01093 0.00000 -0.03194 -0.03147 1.80179 D35 -1.30833 -0.00796 0.00000 -0.05235 -0.05231 -1.36064 Item Value Threshold Converged? Maximum Force 0.029997 0.000450 NO RMS Force 0.010181 0.000300 NO Maximum Displacement 0.230517 0.001800 NO RMS Displacement 0.040698 0.001200 NO Predicted change in Energy=-2.631773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424496 0.520635 -0.108298 2 1 0 1.047472 1.516485 0.024875 3 1 0 2.496220 0.500133 -0.252583 4 6 0 0.661386 -0.587969 -0.174954 5 1 0 1.097821 -1.576478 -0.342692 6 6 0 -0.792392 -0.580641 0.016426 7 1 0 -1.239524 -1.571247 0.131872 8 6 0 -1.541538 0.536127 0.066761 9 1 0 -2.616153 0.505252 0.196723 10 1 0 -1.178407 1.537052 -0.149185 11 6 0 -0.797293 1.697260 1.734786 12 1 0 -1.301523 2.643721 1.884722 13 1 0 -1.478655 0.870933 1.751884 14 6 0 0.531984 1.610163 1.581774 15 1 0 1.041429 0.677970 1.456584 16 1 0 1.193884 2.468953 1.593266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073125 0.000000 3 H 1.081587 1.791319 0.000000 4 C 1.347510 2.148888 2.134621 0.000000 5 H 2.135309 3.115134 2.505185 1.093509 0.000000 6 C 2.478500 2.789822 3.472090 1.466340 2.166463 7 H 3.395682 3.843941 4.288846 2.162044 2.385040 8 C 2.971236 2.768723 4.050526 2.484933 3.405432 9 H 4.052175 3.804507 5.132081 3.474987 4.291639 10 H 2.794617 2.232770 3.819526 2.810910 3.861700 11 C 3.117331 2.521831 4.028645 3.316191 4.315638 12 H 3.988835 3.201167 4.856531 4.305705 5.341190 13 H 3.465729 3.127398 4.467104 3.228138 4.124961 14 C 2.199998 1.642692 2.907792 2.816846 3.765425 15 H 1.618750 1.659197 2.251510 2.099750 2.884980 16 H 2.597006 1.840783 2.996580 3.571404 4.485830 6 7 8 9 10 6 C 0.000000 7 H 1.092956 0.000000 8 C 1.345705 2.129900 0.000000 9 H 2.130205 2.492220 1.082885 0.000000 10 H 2.158948 3.121578 1.086438 1.803157 0.000000 11 C 2.853352 3.667157 2.164357 2.663601 1.928798 12 H 3.761151 4.565334 2.793661 3.025002 2.318761 13 H 2.364284 2.940385 1.719212 1.961160 2.036646 14 C 3.000651 3.919416 2.783579 3.612473 2.434544 15 H 2.649728 3.466494 2.936570 3.872336 2.871270 16 H 3.966326 4.937646 3.680837 4.508085 3.087449 11 12 13 14 15 11 C 0.000000 12 H 1.082828 0.000000 13 H 1.071150 1.786560 0.000000 14 C 1.340886 2.126445 2.148969 0.000000 15 H 2.120672 3.088188 2.544653 1.069668 0.000000 16 H 2.140168 2.518441 3.117898 1.084326 1.802649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051501 -1.212112 0.373000 2 1 0 0.110531 -1.279178 0.884542 3 1 0 1.601886 -2.142905 0.396014 4 6 0 1.551364 -0.086138 -0.172990 5 1 0 2.531804 -0.068652 -0.656925 6 6 0 0.821742 1.185166 -0.212861 7 1 0 1.269360 1.944782 -0.858752 8 6 0 -0.316108 1.424074 0.464738 9 1 0 -0.823225 2.379967 0.422990 10 1 0 -0.750043 0.756217 1.203667 11 6 0 -1.763506 -0.022024 -0.241150 12 1 0 -2.732859 0.041284 0.237248 13 1 0 -1.476288 0.905608 -0.693220 14 6 0 -1.051754 -1.158050 -0.269954 15 1 0 -0.104248 -1.236421 -0.760139 16 1 0 -1.386352 -2.086197 0.179881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141300 3.6776999 2.2575556 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6669826130 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.003531 -0.000867 0.024565 Ang= 2.85 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) = 0.192417797564 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0091 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 0.022898961 -0.036355459 -0.067063889 2 1 0.005720081 0.014878911 -0.045718669 3 1 0.001034713 -0.001109723 0.001530386 4 6 -0.006030490 -0.006012636 -0.011479077 5 1 0.000709497 0.001793210 0.000495496 6 6 0.005819153 -0.007009299 -0.010923093 7 1 -0.000535912 0.001603043 0.001164982 8 6 -0.014157202 -0.021882928 -0.048750313 9 1 -0.001787513 -0.001197388 -0.000441621 10 1 -0.003331783 -0.000425173 -0.021430541 11 6 0.019277763 0.030618755 0.034734629 12 1 0.000098192 0.001536687 -0.001429118 13 1 -0.005284494 -0.004543179 0.037397311 14 6 -0.026143127 0.035642338 0.071022890 15 1 0.003463960 -0.009668618 0.057457833 16 1 -0.001751798 0.002131460 0.003432795 ------------------------------------------------------------------- Cartesian Forces: Max 0.071022890 RMS 0.023730326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046433150 RMS 0.011228172 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.73D-02 DEPred=-2.63D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 5.0454D-01 1.2123D+00 Trust test= 1.04D+00 RLast= 4.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07131038 RMS(Int)= 0.01533819 Iteration 2 RMS(Cart)= 0.01337591 RMS(Int)= 0.00445491 Iteration 3 RMS(Cart)= 0.00029909 RMS(Int)= 0.00444298 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00444298 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00444298 Iteration 1 RMS(Cart)= 0.00017173 RMS(Int)= 0.00014917 Iteration 2 RMS(Cart)= 0.00008500 RMS(Int)= 0.00016668 Iteration 3 RMS(Cart)= 0.00004298 RMS(Int)= 0.00018699 Iteration 4 RMS(Cart)= 0.00002202 RMS(Int)= 0.00019965 Iteration 5 RMS(Cart)= 0.00001138 RMS(Int)= 0.00020671 Iteration 6 RMS(Cart)= 0.00000591 RMS(Int)= 0.00021051 Iteration 7 RMS(Cart)= 0.00000308 RMS(Int)= 0.00021252 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00021358 Iteration 9 RMS(Cart)= 0.00000084 RMS(Int)= 0.00021414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02791 0.01070 -0.03025 0.00000 -0.02760 2.00031 R2 2.04390 0.00084 0.00554 0.00000 0.00554 2.04944 R3 2.54643 0.00530 0.05343 0.00000 0.05433 2.60075 R4 4.15739 0.04371 -0.00001 0.00000 0.00000 4.15739 R5 3.05899 0.04088 0.24032 0.00000 0.24435 3.30335 R6 3.10424 0.03084 0.12902 0.00000 0.13085 3.23509 R7 3.13543 0.02467 0.30607 0.00000 0.30275 3.43818 R8 2.06643 -0.00141 -0.00092 0.00000 -0.00092 2.06552 R9 2.77098 -0.00297 -0.01677 0.00000 -0.01842 2.75256 R10 2.06539 -0.00111 -0.00289 0.00000 -0.00289 2.06250 R11 2.54301 0.00669 0.04634 0.00000 0.04352 2.58653 R12 2.04636 0.00175 0.01045 0.00000 0.01045 2.05681 R13 2.05307 0.00275 0.01997 0.00000 0.01997 2.07304 R14 4.09004 0.04643 0.00000 0.00000 0.00000 4.09004 R15 3.24884 0.04135 0.21424 0.00000 0.21305 3.46189 R16 2.04625 0.00110 0.00415 0.00000 0.00415 2.05039 R17 2.02418 0.01068 -0.03996 0.00000 -0.04144 1.98274 R18 2.53391 0.00159 0.05130 0.00000 0.05299 2.58690 R19 2.02138 0.00895 -0.04559 0.00000 -0.04160 1.97978 R20 2.04908 0.00066 0.00984 0.00000 0.00984 2.05892 A1 1.96305 -0.00054 -0.02814 0.00000 -0.02916 1.93389 A2 2.17808 0.00253 0.04649 0.00000 0.03719 2.21527 A3 2.13999 -0.00201 -0.02244 0.00000 -0.02682 2.11317 A4 1.94474 -0.00307 -0.04823 0.00000 -0.04662 1.89812 A5 1.56456 0.00890 0.10834 0.00000 0.11046 1.67503 A6 1.85541 0.00619 -0.06448 0.00000 -0.06521 1.79020 A7 2.12383 -0.00117 0.00720 0.00000 0.00712 2.13095 A8 2.15423 -0.00084 -0.02513 0.00000 -0.02610 2.12813 A9 2.00450 0.00191 0.01685 0.00000 0.01645 2.02094 A10 1.99858 0.00052 0.00517 0.00000 0.00732 2.00590 A11 2.16633 0.00143 -0.00087 0.00000 -0.00675 2.15958 A12 2.11819 -0.00197 -0.00430 0.00000 -0.00249 2.11570 A13 2.13326 -0.00124 -0.03601 0.00000 -0.04461 2.08864 A14 2.17858 -0.00077 0.04773 0.00000 0.02808 2.20667 A15 1.74966 0.00129 -0.01857 0.00000 -0.02600 1.72367 A16 1.96255 0.00033 -0.02926 0.00000 -0.04636 1.91619 A17 1.49494 -0.00072 0.01199 0.00000 0.01070 1.50563 A18 1.57398 0.01125 0.24190 0.00000 0.23866 1.81264 A19 1.95613 0.00204 -0.03288 0.00000 -0.03265 1.92348 A20 2.13436 0.00015 -0.04188 0.00000 -0.04190 2.09246 A21 2.19236 -0.00216 0.07410 0.00000 0.07192 2.26428 A22 1.72931 0.00235 -0.10327 0.00000 -0.09930 1.63002 A23 2.00749 -0.00497 -0.07309 0.00000 -0.07140 1.93609 A24 1.43403 0.00444 0.00528 0.00000 0.00529 1.43931 A25 2.14373 -0.00077 -0.02314 0.00000 -0.01457 2.12916 A26 2.15614 -0.00032 0.00165 0.00000 -0.00056 2.15558 A27 1.98311 0.00115 0.02108 0.00000 0.01337 1.99648 A28 1.88657 0.00075 -0.13060 0.00000 -0.12717 1.75940 D1 -1.95342 0.00371 -0.02167 0.00000 -0.01833 -1.97175 D2 1.25586 0.00415 0.12753 0.00000 0.13238 1.38824 D3 3.10827 0.00266 -0.08570 0.00000 -0.08697 3.02130 D4 -0.07326 -0.00045 -0.13631 0.00000 -0.13600 -0.20926 D5 0.04094 0.00306 0.07802 0.00000 0.07750 0.11844 D6 -3.14059 -0.00004 0.02741 0.00000 0.02848 -3.11211 D7 -1.97400 0.00114 0.06706 0.00000 0.06552 -1.90848 D8 1.12766 -0.00197 0.01645 0.00000 0.01650 1.14415 D9 2.02800 0.00119 0.07619 0.00000 0.07297 2.10097 D10 -2.06992 0.00237 0.09082 0.00000 0.08166 -1.98826 D11 -1.92785 0.00428 0.05196 0.00000 0.05817 -1.86968 D12 2.20072 0.00327 0.05901 0.00000 0.06490 2.26563 D13 -2.93728 0.00714 0.10843 0.00000 0.10552 -2.83176 D14 0.19085 0.00544 0.05463 0.00000 0.05151 0.24236 D15 0.16686 0.00416 0.06093 0.00000 0.05928 0.22614 D16 -2.98819 0.00247 0.00712 0.00000 0.00527 -2.98292 D17 3.12745 -0.00009 -0.00312 0.00000 -0.00153 3.12593 D18 0.13887 0.01439 0.28729 0.00000 0.28526 0.42413 D19 -1.56200 -0.00038 -0.00794 0.00000 -0.01251 -1.57451 D20 -0.02848 -0.00187 -0.06053 0.00000 -0.05874 -0.08722 D21 -3.01706 0.01260 0.22989 0.00000 0.22805 -2.78902 D22 1.56525 -0.00217 -0.06535 0.00000 -0.06972 1.49553 D23 1.83889 0.00049 0.00898 0.00000 0.01042 1.84931 D24 -2.31521 -0.00086 -0.02608 0.00000 -0.03364 -2.34885 D25 -0.35172 -0.00141 -0.08363 0.00000 -0.08646 -0.43819 D26 1.82439 -0.00265 -0.07260 0.00000 -0.07574 1.74865 D27 -1.34445 -0.00135 -0.12710 0.00000 -0.13283 -1.47728 D28 -1.70338 -0.00231 0.03920 0.00000 0.03792 -1.66546 D29 3.11531 0.00278 -0.05256 0.00000 -0.05460 3.06071 D30 -0.00337 -0.00024 -0.00674 0.00000 -0.00633 -0.00970 D31 1.46808 -0.00376 0.09894 0.00000 0.09936 1.56744 D32 0.00359 0.00133 0.00718 0.00000 0.00684 0.01043 D33 -3.11509 -0.00169 0.05300 0.00000 0.05510 -3.05999 D34 1.80179 -0.00810 -0.06294 0.00000 -0.05895 1.74284 D35 -1.36064 -0.00537 -0.10463 0.00000 -0.10327 -1.46391 Item Value Threshold Converged? Maximum Force 0.025973 0.000450 NO RMS Force 0.006559 0.000300 NO Maximum Displacement 0.443939 0.001800 NO RMS Displacement 0.080988 0.001200 NO Predicted change in Energy=-2.282624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408054 0.524396 -0.076543 2 1 0 1.064161 1.522390 0.002249 3 1 0 2.477277 0.498467 -0.256169 4 6 0 0.637107 -0.607439 -0.213212 5 1 0 1.076894 -1.590793 -0.398428 6 6 0 -0.805345 -0.586026 -0.011889 7 1 0 -1.261435 -1.563830 0.152716 8 6 0 -1.546836 0.562640 0.052854 9 1 0 -2.624697 0.501070 0.190964 10 1 0 -1.283248 1.533725 -0.384108 11 6 0 -0.774067 1.648145 1.758417 12 1 0 -1.293695 2.597379 1.837256 13 1 0 -1.452515 0.854132 1.859005 14 6 0 0.589866 1.624533 1.643996 15 1 0 1.130863 0.727394 1.637415 16 1 0 1.206823 2.522165 1.617438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058520 0.000000 3 H 1.084517 1.764113 0.000000 4 C 1.376259 2.182882 2.147348 0.000000 5 H 2.165018 3.138888 2.519191 1.093024 0.000000 6 C 2.477166 2.817920 3.465748 1.456591 2.168362 7 H 3.396972 3.867273 4.289316 2.157093 2.402555 8 C 2.957970 2.782263 4.036472 2.491884 3.424163 9 H 4.041681 3.832282 5.121531 3.468648 4.292441 10 H 2.890753 2.379019 3.902523 2.881242 3.915749 11 C 3.064563 2.545393 3.993940 3.311555 4.309149 12 H 3.906320 3.175270 4.796675 4.266529 5.306483 13 H 3.469572 3.198089 4.477022 3.285848 4.179901 14 C 2.199997 1.711935 2.905335 2.903989 3.840184 15 H 1.748055 1.819406 2.334716 2.334608 3.085703 16 H 2.627003 1.904925 3.036414 3.670187 4.582251 6 7 8 9 10 6 C 0.000000 7 H 1.091427 0.000000 8 C 1.368735 2.147860 0.000000 9 H 2.129077 2.474623 1.088416 0.000000 10 H 2.204605 3.143804 1.097005 1.787895 0.000000 11 C 2.850699 3.623892 2.164357 2.682820 2.205170 12 H 3.713743 4.489363 2.718149 2.979321 2.462910 13 H 2.448087 2.965548 1.831951 2.069064 2.349905 14 C 3.094372 3.977046 2.867899 3.702281 2.762247 15 H 2.862548 3.630032 3.115775 4.030841 3.250332 16 H 4.045291 4.993302 3.724285 4.560723 3.344197 11 12 13 14 15 11 C 0.000000 12 H 1.085022 0.000000 13 H 1.049222 1.750602 0.000000 14 C 1.368928 2.128751 2.193415 0.000000 15 H 2.119241 3.068430 2.595960 1.047654 0.000000 16 H 2.169726 2.511288 3.148455 1.089534 1.796488 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 0.856731 -1.322776 0.370786 2 1 0 -0.033572 -1.273563 0.941226 3 1 0 1.300391 -2.310394 0.433662 4 6 0 1.551191 -0.265215 -0.170859 5 1 0 2.522935 -0.395082 -0.654130 6 6 0 0.987370 1.076448 -0.231717 7 1 0 1.479668 1.750897 -0.934551 8 6 0 -0.124088 1.466239 0.465534 9 1 0 -0.480385 2.491301 0.382171 10 1 0 -0.504778 1.014733 1.390000 11 6 0 -1.726011 0.202711 -0.256810 12 1 0 -2.632150 0.432543 0.293974 13 1 0 -1.397576 1.048681 -0.783434 14 6 0 -1.236000 -1.075504 -0.261132 15 1 0 -0.405630 -1.349665 -0.838106 16 1 0 -1.704061 -1.900874 0.274376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4784554 3.6250044 2.2281499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4650947400 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997775 0.008107 -0.003306 0.066087 Ang= 7.64 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) = 0.164913636885 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0078 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 0.004279306 -0.059274257 -0.064154419 2 1 -0.002425498 0.014748054 -0.032736031 3 1 0.000141340 -0.002557272 0.005385592 4 6 0.009145051 0.026436981 0.002078889 5 1 0.001127961 0.004036468 0.000917655 6 6 -0.001819294 0.016551357 -0.004799320 7 1 -0.001105509 0.002361025 0.001995918 8 6 -0.006752382 -0.030346189 -0.051891809 9 1 0.001020253 0.000242205 0.004054461 10 1 0.004235961 -0.007406044 0.001823335 11 6 0.044081069 0.036088035 0.017716536 12 1 0.000406622 0.001671262 -0.002724063 13 1 -0.003856492 -0.014165515 0.027438037 14 6 -0.054529828 0.029600428 0.055023447 15 1 0.011286216 -0.016985677 0.038143277 16 1 -0.005234777 -0.001000860 0.001728496 ------------------------------------------------------------------- Cartesian Forces: Max 0.064154419 RMS 0.023789428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034279335 RMS 0.009674194 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01799 0.02000 0.02422 0.02522 0.02625 Eigenvalues --- 0.02970 0.03275 0.03812 0.04301 0.04729 Eigenvalues --- 0.05069 0.06256 0.06740 0.07996 0.09299 Eigenvalues --- 0.10048 0.10504 0.11812 0.12123 0.13070 Eigenvalues --- 0.13650 0.14493 0.15943 0.15980 0.15991 Eigenvalues --- 0.19924 0.29117 0.31558 0.33122 0.34303 Eigenvalues --- 0.34386 0.34393 0.35781 0.35798 0.35964 Eigenvalues --- 0.35979 0.36044 0.54350 0.55976 0.64816 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.62281262D-02 EMin= 1.79944767D-02 Quartic linear search produced a step of 0.60566. Iteration 1 RMS(Cart)= 0.06172823 RMS(Int)= 0.01897114 Iteration 2 RMS(Cart)= 0.01311076 RMS(Int)= 0.00333507 Iteration 3 RMS(Cart)= 0.00015754 RMS(Int)= 0.00333235 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00333235 Iteration 1 RMS(Cart)= 0.00045985 RMS(Int)= 0.00042838 Iteration 2 RMS(Cart)= 0.00021029 RMS(Int)= 0.00047787 Iteration 3 RMS(Cart)= 0.00010411 RMS(Int)= 0.00053169 Iteration 4 RMS(Cart)= 0.00005382 RMS(Int)= 0.00056383 Iteration 5 RMS(Cart)= 0.00002831 RMS(Int)= 0.00058129 Iteration 6 RMS(Cart)= 0.00001497 RMS(Int)= 0.00059053 Iteration 7 RMS(Cart)= 0.00000791 RMS(Int)= 0.00059537 Iteration 8 RMS(Cart)= 0.00000418 RMS(Int)= 0.00059791 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.00059923 Iteration 10 RMS(Cart)= 0.00000116 RMS(Int)= 0.00059992 Iteration 11 RMS(Cart)= 0.00000061 RMS(Int)= 0.00060029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00031 0.01197 -0.01672 0.00754 -0.00542 1.99489 R2 2.04944 -0.00069 0.00335 -0.00261 0.00075 2.05019 R3 2.60075 -0.03354 0.03290 -0.07396 -0.04027 2.56048 R4 4.15739 0.03428 0.00000 0.00000 0.00000 4.15739 R5 3.30335 0.02534 0.14799 0.11866 0.27283 3.57618 R6 3.23509 0.02134 0.07925 0.09622 0.18070 3.41579 R7 3.43818 0.01931 0.18336 0.22071 0.40179 3.83997 R8 2.06552 -0.00333 -0.00055 -0.01154 -0.01209 2.05342 R9 2.75256 -0.00555 -0.01116 -0.02432 -0.03608 2.71647 R10 2.06250 -0.00135 -0.00175 -0.00447 -0.00622 2.05628 R11 2.58653 -0.02076 0.02636 -0.04858 -0.02365 2.56288 R12 2.05681 -0.00051 0.00633 -0.00211 0.00422 2.06103 R13 2.07304 -0.00626 0.01209 -0.02340 -0.01130 2.06174 R14 4.09004 0.02831 0.00000 0.00000 0.00000 4.09004 R15 3.46189 0.02524 0.12903 0.13519 0.26674 3.72863 R16 2.05039 0.00107 0.00251 0.00350 0.00601 2.05640 R17 1.98274 0.01618 -0.02510 0.02997 0.00553 1.98827 R18 2.58690 -0.03102 0.03209 -0.06198 -0.02933 2.55757 R19 1.97978 0.01739 -0.02520 0.02942 0.00887 1.98864 R20 2.05892 -0.00383 0.00596 -0.01353 -0.00757 2.05135 A1 1.93389 0.00206 -0.01766 0.02124 0.00532 1.93922 A2 2.21527 -0.00136 0.02253 -0.01670 -0.00505 2.21022 A3 2.11317 -0.00022 -0.01625 -0.00909 -0.02751 2.08565 A4 1.89812 -0.00309 -0.02824 -0.05800 -0.08485 1.81326 A5 1.67503 0.00326 0.06690 0.01155 0.08245 1.75748 A6 1.79020 0.00504 -0.03950 -0.05915 -0.09902 1.69118 A7 2.13095 -0.00414 0.00431 -0.02189 -0.01683 2.11413 A8 2.12813 0.00262 -0.01581 0.00538 -0.01279 2.11534 A9 2.02094 0.00145 0.00996 0.01619 0.02668 2.04762 A10 2.00590 0.00124 0.00443 0.01810 0.02375 2.02965 A11 2.15958 0.00201 -0.00409 -0.00681 -0.01640 2.14318 A12 2.11570 -0.00332 -0.00151 -0.01356 -0.01391 2.10179 A13 2.08864 0.00135 -0.02702 0.02145 -0.00950 2.07914 A14 2.20667 -0.00452 0.01701 -0.03672 -0.03023 2.17644 A15 1.72367 0.00261 -0.01574 -0.01577 -0.03582 1.68785 A16 1.91619 0.00352 -0.02808 0.03424 -0.00170 1.91449 A17 1.50563 -0.00343 0.00648 -0.02973 -0.02334 1.48229 A18 1.81264 0.00022 0.14454 0.00589 0.15019 1.96283 A19 1.92348 0.00461 -0.01977 0.02522 0.00659 1.93007 A20 2.09246 0.00188 -0.02538 0.00608 -0.01822 2.07424 A21 2.26428 -0.00644 0.04356 -0.03223 0.00745 2.27174 A22 1.63002 -0.00145 -0.06014 -0.08019 -0.13533 1.49468 A23 1.93609 -0.00104 -0.04324 -0.01755 -0.06217 1.87392 A24 1.43931 0.00223 0.00320 -0.01086 -0.00811 1.43120 A25 2.12916 0.00290 -0.00883 0.02406 0.02184 2.15101 A26 2.15558 -0.00388 -0.00034 -0.04097 -0.04316 2.11242 A27 1.99648 0.00112 0.00810 0.01454 0.01523 2.01171 A28 1.75940 0.00065 -0.07702 -0.07978 -0.15062 1.60878 D1 -1.97175 0.00387 -0.01110 0.03859 0.02879 -1.94297 D2 1.38824 0.00137 0.08018 0.06249 0.14402 1.53225 D3 3.02130 0.00183 -0.05267 -0.04072 -0.09155 2.92974 D4 -0.20926 0.00100 -0.08237 -0.04449 -0.12424 -0.33350 D5 0.11844 -0.00114 0.04694 -0.01780 0.02834 0.14679 D6 -3.11211 -0.00197 0.01725 -0.02157 -0.00434 -3.11645 D7 -1.90848 0.00042 0.03968 0.04943 0.08644 -1.82203 D8 1.14415 -0.00041 0.00999 0.04565 0.05376 1.19791 D9 2.10097 0.00235 0.04420 0.06181 0.10193 2.20290 D10 -1.98826 0.00257 0.04946 0.03570 0.07670 -1.91156 D11 -1.86968 -0.00119 0.03523 -0.03386 0.00933 -1.86035 D12 2.26563 0.00225 0.03931 0.01578 0.06106 2.32669 D13 -2.83176 0.00195 0.06391 0.00450 0.06830 -2.76347 D14 0.24236 0.00062 0.03120 -0.03404 -0.00424 0.23812 D15 0.22614 0.00090 0.03590 -0.00085 0.03481 0.26095 D16 -2.98292 -0.00043 0.00319 -0.03940 -0.03773 -3.02065 D17 3.12593 0.00240 -0.00092 0.04908 0.04941 -3.10785 D18 0.42413 0.00042 0.17277 -0.01561 0.15484 0.57896 D19 -1.57451 0.00012 -0.00758 0.00896 0.00109 -1.57342 D20 -0.08722 0.00117 -0.03557 0.00939 -0.02464 -0.11186 D21 -2.78902 -0.00081 0.13812 -0.05531 0.08078 -2.70823 D22 1.49553 -0.00111 -0.04223 -0.03073 -0.07296 1.42257 D23 1.84931 0.00077 0.00631 0.04613 0.05178 1.90109 D24 -2.34885 0.00169 -0.02038 0.06348 0.04000 -2.30885 D25 -0.43819 0.00449 -0.05237 0.09176 0.03578 -0.40241 D26 1.74865 -0.00038 -0.04587 -0.05518 -0.10158 1.64707 D27 -1.47728 0.00058 -0.08045 -0.06761 -0.14945 -1.62672 D28 -1.66546 0.00028 0.02297 0.06867 0.08879 -1.57668 D29 3.06071 0.00325 -0.03307 -0.01747 -0.04947 3.01125 D30 -0.00970 0.00070 -0.00384 0.02453 0.02186 0.01215 D31 1.56744 -0.00082 0.06018 0.08161 0.13883 1.70627 D32 0.01043 0.00216 0.00414 -0.00454 0.00058 0.01101 D33 -3.05999 -0.00040 0.03337 0.03747 0.07190 -2.98809 D34 1.74284 -0.00315 -0.03570 0.01658 -0.01541 1.72743 D35 -1.46391 -0.00101 -0.06254 -0.02406 -0.08522 -1.54913 Item Value Threshold Converged? Maximum Force 0.034651 0.000450 NO RMS Force 0.007233 0.000300 NO Maximum Displacement 0.313339 0.001800 NO RMS Displacement 0.071253 0.001200 NO Predicted change in Energy=-1.656976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364385 0.518444 -0.066567 2 1 0 1.022173 1.517050 -0.075407 3 1 0 2.435109 0.470838 -0.234846 4 6 0 0.612109 -0.595592 -0.236549 5 1 0 1.073623 -1.564693 -0.405671 6 6 0 -0.813373 -0.566650 -0.053351 7 1 0 -1.292244 -1.521682 0.153127 8 6 0 -1.520189 0.587928 0.028421 9 1 0 -2.596268 0.540604 0.199676 10 1 0 -1.272960 1.506675 -0.505544 11 6 0 -0.742949 1.596408 1.778651 12 1 0 -1.286900 2.538753 1.761693 13 1 0 -1.394531 0.796849 1.986405 14 6 0 0.606710 1.619704 1.680759 15 1 0 1.208836 0.765376 1.803227 16 1 0 1.145674 2.558336 1.597937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.055653 0.000000 3 H 1.084912 1.765324 0.000000 4 C 1.354950 2.158095 2.112015 0.000000 5 H 2.130491 3.099816 2.454834 1.086625 0.000000 6 C 2.433153 2.776963 3.414961 1.437496 2.163555 7 H 3.356793 3.826571 4.244269 2.153149 2.431344 8 C 2.886974 2.708810 3.965779 2.453084 3.398540 9 H 3.969654 3.757956 5.050587 3.431459 4.273970 10 H 2.850419 2.335114 3.859535 2.836435 3.866487 11 C 3.001282 2.561149 3.926975 3.271403 4.250148 12 H 3.801775 3.122600 4.702743 4.174125 5.206515 13 H 3.450191 3.257332 4.439187 3.302577 4.170214 14 C 2.199998 1.807558 2.886603 2.929784 3.835568 15 H 1.892432 2.032024 2.396714 2.523689 3.213523 16 H 2.641887 1.974742 3.062578 3.687450 4.584648 6 7 8 9 10 6 C 0.000000 7 H 1.088135 0.000000 8 C 1.356218 2.125550 0.000000 9 H 2.113942 2.440423 1.090649 0.000000 10 H 2.171261 3.099220 1.091025 1.783753 0.000000 11 C 2.835492 3.559008 2.164357 2.653804 2.346595 12 H 3.627966 4.367453 2.619995 2.854284 2.491132 13 H 2.521404 2.957525 1.973104 2.168463 2.593924 14 C 3.131121 3.975927 2.884178 3.690140 2.885455 15 H 3.051312 3.769465 3.260215 4.135301 3.469763 16 H 4.041058 4.967642 3.667794 4.475322 3.373486 11 12 13 14 15 11 C 0.000000 12 H 1.088202 0.000000 13 H 1.052148 1.759634 0.000000 14 C 1.353406 2.106409 2.185286 0.000000 15 H 2.121482 3.061909 2.609993 1.052345 0.000000 16 H 2.127172 2.438158 3.115507 1.085528 1.805779 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 0.700667 -1.361210 0.367198 2 1 0 -0.107329 -1.195537 1.026059 3 1 0 1.041596 -2.389911 0.417937 4 6 0 1.505688 -0.417672 -0.178298 5 1 0 2.426385 -0.690502 -0.686861 6 6 0 1.103539 0.961203 -0.236395 7 1 0 1.601330 1.577397 -0.982416 8 6 0 0.053362 1.450430 0.468666 9 1 0 -0.219136 2.500393 0.355361 10 1 0 -0.252663 1.095444 1.453892 11 6 0 -1.668844 0.367235 -0.269667 12 1 0 -2.466846 0.741255 0.368679 13 1 0 -1.320677 1.126233 -0.909758 14 6 0 -1.374038 -0.953350 -0.240456 15 1 0 -0.698205 -1.408443 -0.906468 16 1 0 -1.926703 -1.636147 0.397290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527147 3.6233848 2.2648146 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6808582983 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998458 0.006329 -0.006515 0.054757 Ang= 6.36 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) = 0.142955202016 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0068 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 0.017264171 -0.031922256 -0.054712726 2 1 -0.003982580 0.014840355 -0.021382989 3 1 0.002228513 0.000021343 0.007569974 4 6 0.006303675 0.006963292 0.002961186 5 1 0.000919516 -0.001629916 0.000503232 6 6 -0.004587967 0.003383728 0.001925183 7 1 -0.000782512 -0.001468569 0.001467578 8 6 -0.020817083 -0.014598390 -0.046598568 9 1 0.001470558 0.001879906 0.004783168 10 1 0.006041423 -0.001372673 0.007606694 11 6 0.016184030 0.029806853 0.012343551 12 1 -0.001188554 0.000297809 -0.002213339 13 1 -0.001354572 -0.012828199 0.020243129 14 6 -0.029138210 0.019589459 0.041692139 15 1 0.011166391 -0.012279549 0.024644020 16 1 0.000273203 -0.000683192 -0.000832232 ------------------------------------------------------------------- Cartesian Forces: Max 0.054712726 RMS 0.017011713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025579985 RMS 0.006093844 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.20D-02 DEPred=-1.66D-02 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-01 DXNew= 8.4853D-01 2.4159D+00 Trust test= 1.33D+00 RLast= 8.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01616 0.01957 0.02073 0.02476 0.02565 Eigenvalues --- 0.02827 0.02976 0.03814 0.04585 0.04996 Eigenvalues --- 0.05158 0.06978 0.07195 0.08072 0.08876 Eigenvalues --- 0.09625 0.10523 0.11724 0.12137 0.13250 Eigenvalues --- 0.13781 0.14538 0.15839 0.15937 0.16028 Eigenvalues --- 0.19763 0.29752 0.32149 0.33178 0.34370 Eigenvalues --- 0.34386 0.35086 0.35781 0.35830 0.35951 Eigenvalues --- 0.35975 0.36100 0.54177 0.55718 0.70259 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53359962D-02 EMin= 1.61597689D-02 Quartic linear search produced a step of 1.02164. Iteration 1 RMS(Cart)= 0.07931922 RMS(Int)= 0.04287472 Iteration 2 RMS(Cart)= 0.02833769 RMS(Int)= 0.00626537 Iteration 3 RMS(Cart)= 0.00244239 RMS(Int)= 0.00524802 Iteration 4 RMS(Cart)= 0.00001566 RMS(Int)= 0.00524800 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00524800 Iteration 1 RMS(Cart)= 0.00177421 RMS(Int)= 0.00133369 Iteration 2 RMS(Cart)= 0.00069378 RMS(Int)= 0.00148410 Iteration 3 RMS(Cart)= 0.00030596 RMS(Int)= 0.00163268 Iteration 4 RMS(Cart)= 0.00014887 RMS(Int)= 0.00171527 Iteration 5 RMS(Cart)= 0.00007624 RMS(Int)= 0.00175797 Iteration 6 RMS(Cart)= 0.00003977 RMS(Int)= 0.00177978 Iteration 7 RMS(Cart)= 0.00002083 RMS(Int)= 0.00179092 Iteration 8 RMS(Cart)= 0.00001090 RMS(Int)= 0.00179663 Iteration 9 RMS(Cart)= 0.00000569 RMS(Int)= 0.00179956 Iteration 10 RMS(Cart)= 0.00000297 RMS(Int)= 0.00180108 Iteration 11 RMS(Cart)= 0.00000155 RMS(Int)= 0.00180186 Iteration 12 RMS(Cart)= 0.00000080 RMS(Int)= 0.00180226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99489 0.01265 -0.00553 0.02355 0.02485 2.01975 R2 2.05019 0.00102 0.00076 0.00707 0.00784 2.05802 R3 2.56048 -0.00390 -0.04114 0.03426 -0.00473 2.55576 R4 4.15739 0.02558 0.00000 0.00000 0.00000 4.15739 R5 3.57618 0.01546 0.27874 0.08615 0.37735 3.95353 R6 3.41579 0.01568 0.18461 0.08070 0.28116 3.69695 R7 3.83997 0.01381 0.41048 0.16835 0.57687 4.41684 R8 2.05342 0.00177 -0.01235 0.01492 0.00256 2.05599 R9 2.71647 0.00947 -0.03686 0.05540 0.02056 2.73703 R10 2.05628 0.00191 -0.00636 0.01184 0.00548 2.06176 R11 2.56288 0.00036 -0.02417 0.02845 0.00442 2.56730 R12 2.06103 -0.00078 0.00431 -0.00141 0.00290 2.06393 R13 2.06174 -0.00351 -0.01155 -0.00368 -0.01522 2.04652 R14 4.09004 0.02061 0.00000 0.00000 0.00000 4.09004 R15 3.72863 0.01620 0.27251 0.10488 0.39008 4.11870 R16 2.05640 0.00089 0.00614 0.00319 0.00933 2.06574 R17 1.98827 0.01463 0.00565 0.02850 0.03616 2.02443 R18 2.55757 -0.00452 -0.02997 0.02532 -0.00681 2.55076 R19 1.98864 0.01420 0.00906 0.01828 0.03334 2.02199 R20 2.05135 -0.00039 -0.00773 0.00611 -0.00162 2.04973 A1 1.93922 0.00055 0.00544 0.00818 0.02016 1.95938 A2 2.21022 -0.00199 -0.00516 -0.01869 -0.03427 2.17595 A3 2.08565 0.00323 -0.02811 0.03299 0.00428 2.08994 A4 1.81326 -0.00314 -0.08669 -0.07580 -0.16088 1.65239 A5 1.75748 -0.00065 0.08424 -0.04209 0.04944 1.80692 A6 1.69118 0.00275 -0.10116 -0.05198 -0.15139 1.53980 A7 2.11413 -0.00121 -0.01719 0.00068 -0.01452 2.09960 A8 2.11534 0.00221 -0.01307 0.01513 -0.00399 2.11135 A9 2.04762 -0.00108 0.02726 -0.01628 0.01356 2.06118 A10 2.02965 -0.00111 0.02426 -0.01016 0.01455 2.04420 A11 2.14318 0.00263 -0.01676 0.00887 -0.01679 2.12638 A12 2.10179 -0.00160 -0.01421 -0.00020 -0.01196 2.08983 A13 2.07914 0.00232 -0.00971 0.04418 0.03483 2.11398 A14 2.17644 -0.00086 -0.03089 0.00318 -0.03255 2.14389 A15 1.68785 -0.00027 -0.03660 -0.06144 -0.09638 1.59146 A16 1.91449 0.00196 -0.00174 0.02163 0.01868 1.93316 A17 1.48229 -0.00202 -0.02385 -0.02214 -0.04113 1.44116 A18 1.96283 -0.00389 0.15344 -0.03868 0.11188 2.07471 A19 1.93007 0.00202 0.00673 0.00692 0.01588 1.94595 A20 2.07424 0.00328 -0.01862 0.02930 0.01354 2.08778 A21 2.27174 -0.00530 0.00762 -0.03803 -0.03754 2.23420 A22 1.49468 0.00019 -0.13826 -0.05733 -0.18677 1.30791 A23 1.87392 0.00155 -0.06351 0.00639 -0.06624 1.80768 A24 1.43120 -0.00058 -0.00829 -0.04212 -0.04788 1.38332 A25 2.15101 0.00287 0.02232 0.00909 0.03739 2.18839 A26 2.11242 -0.00097 -0.04409 0.00723 -0.03866 2.07376 A27 2.01171 -0.00163 0.01556 -0.01934 -0.01311 1.99861 A28 1.60878 0.00277 -0.15388 -0.04973 -0.19088 1.41790 D1 -1.94297 0.00341 0.02941 0.06094 0.08964 -1.85333 D2 1.53225 -0.00331 0.14713 -0.02173 0.11840 1.65065 D3 2.92974 0.00337 -0.09354 0.02187 -0.06202 2.86772 D4 -0.33350 0.00248 -0.12693 0.01608 -0.10262 -0.43612 D5 0.14679 -0.00330 0.02896 -0.06174 -0.03317 0.11361 D6 -3.11645 -0.00419 -0.00443 -0.06752 -0.07377 3.09296 D7 -1.82203 -0.00041 0.08831 0.04617 0.12862 -1.69341 D8 1.19791 -0.00130 0.05492 0.04038 0.08802 1.28593 D9 2.20290 0.00097 0.10414 0.03575 0.13199 2.33489 D10 -1.91156 0.00301 0.07836 0.02406 0.09463 -1.81693 D11 -1.86035 -0.00138 0.00953 -0.01441 0.01097 -1.84938 D12 2.32669 -0.00024 0.06238 -0.01031 0.05954 2.38623 D13 -2.76347 0.00047 0.06978 -0.02133 0.05392 -2.70955 D14 0.23812 -0.00039 -0.00433 -0.03353 -0.03451 0.20362 D15 0.26095 -0.00041 0.03556 -0.02586 0.01233 0.27328 D16 -3.02065 -0.00126 -0.03854 -0.03807 -0.07610 -3.09675 D17 -3.10785 0.00375 0.05048 0.06860 0.12120 -2.98664 D18 0.57896 -0.00452 0.15819 -0.09269 0.06572 0.64468 D19 -1.57342 0.00151 0.00112 0.01347 0.01856 -1.55486 D20 -0.11186 0.00292 -0.02517 0.05518 0.03256 -0.07930 D21 -2.70823 -0.00535 0.08253 -0.10612 -0.02293 -2.73116 D22 1.42257 0.00067 -0.07454 0.00005 -0.07008 1.35249 D23 1.90109 0.00062 0.05290 0.03213 0.07332 1.97441 D24 -2.30885 0.00280 0.04087 0.07700 0.11614 -2.19271 D25 -0.40241 0.00390 0.03655 0.08948 0.12353 -0.27888 D26 1.64707 -0.00100 -0.10378 -0.06377 -0.16402 1.48305 D27 -1.62672 -0.00056 -0.15268 -0.07748 -0.22192 -1.84864 D28 -1.57668 0.00029 0.09071 0.06001 0.14418 -1.43250 D29 3.01125 0.00246 -0.05054 -0.01291 -0.05646 2.95479 D30 0.01215 0.00022 0.02233 0.01522 0.04002 0.05217 D31 1.70627 -0.00003 0.14183 0.07660 0.20648 1.91275 D32 0.01101 0.00214 0.00059 0.00368 0.00585 0.01685 D33 -2.98809 -0.00011 0.07345 0.03181 0.10232 -2.88576 D34 1.72743 -0.00071 -0.01575 0.03774 0.02337 1.75080 D35 -1.54913 0.00144 -0.08707 0.01295 -0.07161 -1.62075 Item Value Threshold Converged? Maximum Force 0.014638 0.000450 NO RMS Force 0.003783 0.000300 NO Maximum Displacement 0.343252 0.001800 NO RMS Displacement 0.098839 0.001200 NO Predicted change in Energy=-1.506565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341014 0.532584 -0.085966 2 1 0 0.984156 1.531296 -0.218512 3 1 0 2.425831 0.469076 -0.157969 4 6 0 0.591218 -0.580719 -0.251729 5 1 0 1.067804 -1.553721 -0.350902 6 6 0 -0.848829 -0.538535 -0.102492 7 1 0 -1.348830 -1.470931 0.163951 8 6 0 -1.527030 0.636037 -0.024354 9 1 0 -2.588770 0.658951 0.230692 10 1 0 -1.250691 1.512879 -0.596726 11 6 0 -0.711969 1.501603 1.784213 12 1 0 -1.325633 2.394890 1.641350 13 1 0 -1.295473 0.677683 2.142434 14 6 0 0.632193 1.595901 1.704821 15 1 0 1.324686 0.829804 1.984868 16 1 0 1.079531 2.571552 1.548282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068804 0.000000 3 H 1.089058 1.791760 0.000000 4 C 1.352448 2.148514 2.115814 0.000000 5 H 2.120732 3.088989 2.444007 1.087981 0.000000 6 C 2.437823 2.767218 3.426625 1.448374 2.183070 7 H 3.363301 3.821318 4.256211 2.174639 2.472256 8 C 2.870570 2.673058 3.958641 2.453400 3.410988 9 H 3.944546 3.705208 5.033223 3.447004 4.313317 10 H 2.817586 2.266699 3.846928 2.809770 3.852258 11 C 2.941309 2.624619 3.831967 3.190521 4.130534 12 H 3.682771 3.088690 4.584735 4.014015 5.028831 13 H 3.455124 3.391081 4.379895 3.297757 4.096458 14 C 2.199998 1.956339 2.820791 2.927020 3.786275 15 H 2.092118 2.337292 2.436061 2.744070 3.347088 16 H 2.626124 2.052508 3.023941 3.662691 4.541466 6 7 8 9 10 6 C 0.000000 7 H 1.091034 0.000000 8 C 1.358559 2.122859 0.000000 9 H 2.138312 2.465421 1.092184 0.000000 10 H 2.148037 3.080810 1.082971 1.790048 0.000000 11 C 2.782184 3.444822 2.164357 2.577959 2.441151 12 H 3.445767 4.138577 2.430780 2.568843 2.406770 13 H 2.591983 2.921265 2.179524 2.308187 2.864011 14 C 3.164748 3.962852 2.928076 3.664087 2.974772 15 H 3.309622 3.969485 3.493823 4.292023 3.709958 16 H 4.014507 4.914771 3.607431 4.341718 3.339428 11 12 13 14 15 11 C 0.000000 12 H 1.093140 0.000000 13 H 1.071282 1.789076 0.000000 14 C 1.349802 2.115536 2.179570 0.000000 15 H 2.153959 3.097045 2.629297 1.069990 0.000000 16 H 2.099982 2.413438 3.095222 1.084670 1.812290 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 0.552538 -1.403136 0.393294 2 1 0 -0.127598 -1.118070 1.166918 3 1 0 0.729515 -2.477558 0.374732 4 6 0 1.432786 -0.567696 -0.203630 5 1 0 2.257130 -0.967127 -0.790668 6 6 0 1.193408 0.860100 -0.247041 7 1 0 1.670489 1.420184 -1.052680 8 6 0 0.218202 1.446066 0.495455 9 1 0 -0.048747 2.495070 0.349870 10 1 0 -0.030863 1.122173 1.498393 11 6 0 -1.566820 0.515188 -0.299279 12 1 0 -2.181209 1.064409 0.418940 13 1 0 -1.237671 1.147673 -1.098821 14 6 0 -1.482500 -0.829303 -0.214428 15 1 0 -1.047907 -1.470678 -0.952430 16 1 0 -2.068831 -1.343395 0.539518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684289 3.6635319 2.3031171 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4278593039 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998555 0.007543 -0.007838 0.052634 Ang= 6.16 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) = 0.124226079382 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0059 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 0.015616048 -0.015106413 -0.040121730 2 1 -0.001669927 0.007824949 -0.011341652 3 1 -0.001418007 0.001350244 0.006444946 4 6 -0.006844560 0.000586606 0.004858394 5 1 -0.001633427 -0.001744400 0.000807818 6 6 0.004726610 0.002835275 0.006081944 7 1 0.001662493 -0.001008368 -0.001150901 8 6 -0.018194233 -0.012423093 -0.032339219 9 1 0.003362853 -0.000662756 0.000709195 10 1 0.005808826 0.003101194 0.006657576 11 6 -0.001169643 0.015882967 0.011095330 12 1 0.001040356 -0.001682245 0.000878366 13 1 0.004087938 -0.004841411 0.009766287 14 6 -0.011796718 0.011053237 0.029690637 15 1 0.002684158 -0.004093230 0.011422862 16 1 0.003737233 -0.001072557 -0.003459853 ------------------------------------------------------------------- Cartesian Forces: Max 0.040121730 RMS 0.011126128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014946582 RMS 0.003899251 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.87D-02 DEPred=-1.51D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.4270D+00 3.2879D+00 Trust test= 1.24D+00 RLast= 1.10D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01259 0.01893 0.02075 0.02414 0.02570 Eigenvalues --- 0.02810 0.02927 0.03900 0.04846 0.05148 Eigenvalues --- 0.05575 0.06750 0.07646 0.08365 0.08581 Eigenvalues --- 0.09371 0.10679 0.11809 0.12193 0.13035 Eigenvalues --- 0.13603 0.14703 0.15623 0.15911 0.16014 Eigenvalues --- 0.19601 0.30346 0.32411 0.33258 0.34387 Eigenvalues --- 0.34454 0.35553 0.35813 0.35853 0.35973 Eigenvalues --- 0.36049 0.36867 0.54243 0.55525 0.70543 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.88743245D-03 EMin= 1.25939130D-02 Quartic linear search produced a step of 0.66576. Iteration 1 RMS(Cart)= 0.06375256 RMS(Int)= 0.03118165 Iteration 2 RMS(Cart)= 0.02231363 RMS(Int)= 0.00396676 Iteration 3 RMS(Cart)= 0.00048024 RMS(Int)= 0.00395172 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00395172 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00395172 Iteration 1 RMS(Cart)= 0.00146086 RMS(Int)= 0.00100078 Iteration 2 RMS(Cart)= 0.00054131 RMS(Int)= 0.00111211 Iteration 3 RMS(Cart)= 0.00022814 RMS(Int)= 0.00121708 Iteration 4 RMS(Cart)= 0.00010789 RMS(Int)= 0.00127334 Iteration 5 RMS(Cart)= 0.00005431 RMS(Int)= 0.00130167 Iteration 6 RMS(Cart)= 0.00002797 RMS(Int)= 0.00131584 Iteration 7 RMS(Cart)= 0.00001448 RMS(Int)= 0.00132297 Iteration 8 RMS(Cart)= 0.00000749 RMS(Int)= 0.00132657 Iteration 9 RMS(Cart)= 0.00000387 RMS(Int)= 0.00132839 Iteration 10 RMS(Cart)= 0.00000199 RMS(Int)= 0.00132932 Iteration 11 RMS(Cart)= 0.00000102 RMS(Int)= 0.00132980 Iteration 12 RMS(Cart)= 0.00000053 RMS(Int)= 0.00133004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01975 0.00656 0.01655 0.00389 0.02454 2.04428 R2 2.05802 -0.00192 0.00522 -0.00968 -0.00447 2.05355 R3 2.55576 0.00215 -0.00315 0.00591 0.00426 2.56002 R4 4.15739 0.01495 0.00000 0.00000 0.00000 4.15739 R5 3.95353 0.00835 0.25123 0.04203 0.30134 4.25487 R6 3.69695 0.01101 0.18718 0.06229 0.26234 3.95929 R7 4.41684 0.00697 0.38406 0.10096 0.48317 4.90001 R8 2.05599 0.00077 0.00171 -0.00012 0.00159 2.05757 R9 2.73703 -0.00428 0.01369 -0.04150 -0.02614 2.71089 R10 2.06176 -0.00018 0.00365 -0.00431 -0.00066 2.06109 R11 2.56730 -0.00071 0.00294 -0.00440 -0.00112 2.56618 R12 2.06393 -0.00312 0.00193 -0.01202 -0.01009 2.05384 R13 2.04652 0.00047 -0.01013 0.00710 -0.00303 2.04349 R14 4.09004 0.01378 0.00000 0.00000 0.00000 4.09004 R15 4.11870 0.01049 0.25970 0.07010 0.34025 4.45895 R16 2.06574 -0.00207 0.00621 -0.00986 -0.00365 2.06209 R17 2.02443 0.00450 0.02407 0.00108 0.02497 2.04940 R18 2.55076 0.00307 -0.00453 0.01385 0.00755 2.55830 R19 2.02199 0.00345 0.02220 -0.00897 0.01594 2.03793 R20 2.04973 0.00108 -0.00108 0.00505 0.00397 2.05370 A1 1.95938 -0.00053 0.01342 0.00411 0.02157 1.98095 A2 2.17595 0.00034 -0.02282 0.00408 -0.02016 2.15579 A3 2.08994 0.00245 0.00285 0.02044 0.02009 2.11002 A4 1.65239 -0.00154 -0.10711 -0.04252 -0.14870 1.50369 A5 1.80692 -0.00292 0.03292 -0.06811 -0.03221 1.77471 A6 1.53980 0.00129 -0.10079 -0.03133 -0.12851 1.41129 A7 2.09960 0.00101 -0.00967 0.02235 0.01435 2.11395 A8 2.11135 0.00279 -0.00266 -0.00175 -0.01005 2.10130 A9 2.06118 -0.00382 0.00903 -0.02056 -0.00884 2.05235 A10 2.04420 -0.00355 0.00969 -0.01534 -0.00462 2.03958 A11 2.12638 0.00368 -0.01118 0.00591 -0.01186 2.11452 A12 2.08983 0.00012 -0.00796 0.02019 0.01525 2.10508 A13 2.11398 -0.00038 0.02319 -0.00964 0.01417 2.12815 A14 2.14389 0.00121 -0.02167 0.01191 -0.01389 2.13000 A15 1.59146 -0.00029 -0.06417 -0.02057 -0.08155 1.50991 A16 1.93316 0.00157 0.01243 0.02198 0.03363 1.96680 A17 1.44116 0.00049 -0.02738 0.01606 -0.00650 1.43465 A18 2.07471 -0.00557 0.07448 -0.04841 0.01989 2.09460 A19 1.94595 0.00234 0.01058 0.01710 0.02783 1.97378 A20 2.08778 0.00299 0.00901 0.01427 0.02421 2.11199 A21 2.23420 -0.00529 -0.02499 -0.03665 -0.06526 2.16894 A22 1.30791 0.00179 -0.12435 -0.03141 -0.15122 1.15669 A23 1.80768 0.00149 -0.04410 0.01476 -0.03690 1.77078 A24 1.38332 -0.00146 -0.03188 -0.04448 -0.07120 1.31213 A25 2.18839 -0.00045 0.02489 -0.02146 0.00568 2.19407 A26 2.07376 0.00307 -0.02574 0.03671 0.00932 2.08308 A27 1.99861 -0.00201 -0.00873 -0.01589 -0.02813 1.97048 A28 1.41790 0.00339 -0.12708 -0.01778 -0.13795 1.27995 D1 -1.85333 0.00253 0.05968 0.05288 0.11111 -1.74222 D2 1.65065 -0.00478 0.07883 -0.03749 0.03400 1.68465 D3 2.86772 0.00366 -0.04129 0.03357 0.00029 2.86801 D4 -0.43612 0.00321 -0.06832 0.03194 -0.03082 -0.46694 D5 0.11361 -0.00355 -0.02209 -0.05963 -0.08171 0.03190 D6 3.09296 -0.00399 -0.04911 -0.06126 -0.11282 2.98014 D7 -1.69341 -0.00074 0.08563 0.02811 0.11057 -1.58284 D8 1.28593 -0.00119 0.05860 0.02648 0.07946 1.36539 D9 2.33489 -0.00057 0.08787 -0.02576 0.05427 2.38916 D10 -1.81693 0.00078 0.06300 -0.03526 0.03077 -1.78615 D11 -1.84938 0.00095 0.00730 -0.03001 -0.01185 -1.86123 D12 2.38623 -0.00183 0.03964 -0.05887 -0.01726 2.36897 D13 -2.70955 -0.00165 0.03590 -0.07812 -0.03704 -2.74659 D14 0.20362 -0.00040 -0.02297 -0.02242 -0.04095 0.16267 D15 0.27328 -0.00166 0.00821 -0.07587 -0.06496 0.20832 D16 -3.09675 -0.00042 -0.05066 -0.02016 -0.06887 3.11757 D17 -2.98664 0.00077 0.08069 -0.02698 0.05613 -2.93051 D18 0.64468 -0.00563 0.04375 -0.09328 -0.04718 0.59750 D19 -1.55486 0.00119 0.01236 -0.02005 -0.00439 -1.55925 D20 -0.07930 0.00159 0.02168 0.02557 0.04938 -0.02992 D21 -2.73116 -0.00481 -0.01526 -0.04073 -0.05393 -2.78509 D22 1.35249 0.00201 -0.04666 0.03250 -0.01115 1.34134 D23 1.97441 0.00070 0.04881 0.02098 0.05943 2.03384 D24 -2.19271 0.00033 0.07732 0.01324 0.08843 -2.10428 D25 -0.27888 0.00205 0.08224 0.04420 0.12493 -0.15395 D26 1.48305 0.00168 -0.10920 0.05098 -0.05527 1.42778 D27 -1.84864 0.00241 -0.14775 0.02096 -0.11817 -1.96681 D28 -1.43250 -0.00076 0.09599 -0.00579 0.08616 -1.34634 D29 2.95479 0.00196 -0.03759 -0.04716 -0.07949 2.87530 D30 0.05217 -0.00106 0.02664 -0.04230 -0.01425 0.03792 D31 1.91275 -0.00138 0.13747 0.02671 0.15449 2.06724 D32 0.01685 0.00134 0.00389 -0.01466 -0.01116 0.00570 D33 -2.88576 -0.00168 0.06812 -0.00980 0.05409 -2.83168 D34 1.75080 -0.00061 0.01556 0.05357 0.06761 1.81841 D35 -1.62075 0.00290 -0.04768 0.05532 0.01019 -1.61056 Item Value Threshold Converged? Maximum Force 0.007664 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.283827 0.001800 NO RMS Displacement 0.079382 0.001200 NO Predicted change in Energy=-7.358370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309630 0.562104 -0.137396 2 1 0 0.932010 1.549102 -0.368707 3 1 0 2.393980 0.514483 -0.084270 4 6 0 0.568210 -0.566613 -0.244698 5 1 0 1.036944 -1.549355 -0.250712 6 6 0 -0.859477 -0.512229 -0.115607 7 1 0 -1.364198 -1.436629 0.167819 8 6 0 -1.516172 0.675592 -0.072007 9 1 0 -2.561858 0.744122 0.216221 10 1 0 -1.180525 1.537570 -0.632087 11 6 0 -0.705453 1.427781 1.788473 12 1 0 -1.365481 2.275668 1.598246 13 1 0 -1.209810 0.595000 2.266205 14 6 0 0.639470 1.558645 1.705913 15 1 0 1.364771 0.861036 2.093569 16 1 0 1.067165 2.532073 1.480999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081789 0.000000 3 H 1.086694 1.813476 0.000000 4 C 1.354703 2.150344 2.127897 0.000000 5 H 2.132008 3.102478 2.475617 1.088820 0.000000 6 C 2.420680 2.742731 3.411759 1.434542 2.165709 7 H 3.352230 3.804605 4.241968 2.159004 2.439950 8 C 2.828836 2.616227 3.913488 2.432600 3.391272 9 H 3.891863 3.632802 4.970248 3.424587 4.292952 10 H 2.719766 2.128921 3.758177 2.763282 3.819911 11 C 2.918720 2.710983 3.734671 3.119873 4.007189 12 H 3.620079 3.110510 4.479529 3.900534 4.880686 13 H 3.482235 3.527104 4.303315 3.288668 3.997629 14 C 2.199998 2.095165 2.715388 2.885599 3.694053 15 H 2.251578 2.592975 2.433588 2.853101 3.378329 16 H 2.561009 2.099026 2.877703 3.581737 4.433711 6 7 8 9 10 6 C 0.000000 7 H 1.090683 0.000000 8 C 1.357965 2.131218 0.000000 9 H 2.141642 2.488455 1.086845 0.000000 10 H 2.138106 3.085359 1.081366 1.804790 0.000000 11 C 2.722661 3.356384 2.164357 2.526976 2.469182 12 H 3.311451 3.978351 2.317908 2.384732 2.356562 13 H 2.649853 2.924821 2.359574 2.460225 3.047851 14 C 3.138996 3.918174 2.930456 3.623691 2.962950 15 H 3.422513 4.054017 3.608870 4.353909 3.790176 16 H 3.940669 4.835966 3.540053 4.238661 3.241339 11 12 13 14 15 11 C 0.000000 12 H 1.091209 0.000000 13 H 1.084494 1.815226 0.000000 14 C 1.353795 2.132029 2.159254 0.000000 15 H 2.167974 3.114612 2.594041 1.078423 0.000000 16 H 2.110965 2.448930 3.090860 1.086771 1.804488 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 0.465855 -1.412701 0.435647 2 1 0 -0.090787 -1.055724 1.291792 3 1 0 0.464804 -2.495065 0.338739 4 6 0 1.357412 -0.654130 -0.246201 5 1 0 2.074503 -1.106180 -0.929546 6 6 0 1.227741 0.774363 -0.268604 7 1 0 1.702281 1.299279 -1.098582 8 6 0 0.335900 1.411466 0.533137 9 1 0 0.086729 2.460450 0.396102 10 1 0 0.096998 1.052075 1.524660 11 6 0 -1.490053 0.618894 -0.316667 12 1 0 -1.974394 1.261235 0.420590 13 1 0 -1.215762 1.145096 -1.224413 14 6 0 -1.526815 -0.729232 -0.198490 15 1 0 -1.287342 -1.436119 -0.976924 16 1 0 -2.077272 -1.177009 0.624653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4565227 3.7147584 2.3743131 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6992344240 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999328 0.002093 -0.008676 0.035561 Ang= 4.20 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) = 0.115433975324 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0055 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 0.013399889 -0.005713249 -0.024062308 2 1 0.000916454 0.001406715 -0.006332960 3 1 -0.001931088 0.001236133 0.001318947 4 6 0.000607863 -0.001704619 0.003477382 5 1 0.000066067 -0.000585775 0.000457004 6 6 -0.001436906 -0.001210653 0.004028014 7 1 -0.000142823 -0.000703812 -0.001431316 8 6 -0.015566941 -0.008226944 -0.019589616 9 1 0.000720975 -0.001198490 -0.002209552 10 1 0.003266074 0.003639833 0.004587339 11 6 -0.000595443 0.008096226 0.014257063 12 1 0.002007951 -0.001177298 0.002433973 13 1 0.003481249 0.000202111 0.000968462 14 6 -0.004807772 0.010285469 0.021404525 15 1 -0.002104480 -0.002374197 0.004145425 16 1 0.002118931 -0.001971452 -0.003452381 ------------------------------------------------------------------- Cartesian Forces: Max 0.024062308 RMS 0.007293166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013367638 RMS 0.003018065 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.79D-03 DEPred=-7.36D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 2.4000D+00 2.6590D+00 Trust test= 1.19D+00 RLast= 8.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01089 0.01872 0.02098 0.02298 0.02585 Eigenvalues --- 0.02810 0.02882 0.03804 0.04974 0.05107 Eigenvalues --- 0.05513 0.06608 0.07251 0.08051 0.09009 Eigenvalues --- 0.09793 0.11020 0.11896 0.12319 0.12705 Eigenvalues --- 0.13383 0.14782 0.15600 0.15799 0.15989 Eigenvalues --- 0.19597 0.30828 0.32329 0.33410 0.34387 Eigenvalues --- 0.34456 0.35702 0.35830 0.35850 0.36006 Eigenvalues --- 0.36040 0.36983 0.54337 0.55497 0.70610 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.23686816D-03 EMin= 1.08901854D-02 Quartic linear search produced a step of 0.37561. Iteration 1 RMS(Cart)= 0.04075471 RMS(Int)= 0.00308630 Iteration 2 RMS(Cart)= 0.00263744 RMS(Int)= 0.00122165 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00122165 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122165 Iteration 1 RMS(Cart)= 0.00033624 RMS(Int)= 0.00022465 Iteration 2 RMS(Cart)= 0.00012300 RMS(Int)= 0.00024953 Iteration 3 RMS(Cart)= 0.00005109 RMS(Int)= 0.00027254 Iteration 4 RMS(Cart)= 0.00002380 RMS(Int)= 0.00028465 Iteration 5 RMS(Cart)= 0.00001180 RMS(Int)= 0.00029064 Iteration 6 RMS(Cart)= 0.00000599 RMS(Int)= 0.00029360 Iteration 7 RMS(Cart)= 0.00000306 RMS(Int)= 0.00029506 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.00029579 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00029616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04428 0.00136 0.00922 -0.00434 0.00603 2.05032 R2 2.05355 -0.00192 -0.00168 -0.00621 -0.00789 2.04567 R3 2.56002 0.00402 0.00160 0.00243 0.00448 2.56449 R4 4.15739 0.01068 0.00000 0.00000 0.00000 4.15739 R5 4.25487 0.00418 0.11318 0.00159 0.11726 4.37213 R6 3.95929 0.00825 0.09854 0.04313 0.14440 4.10368 R7 4.90001 0.00247 0.18148 0.05217 0.23261 5.13262 R8 2.05757 0.00055 0.00060 0.00103 0.00163 2.05920 R9 2.71089 0.00511 -0.00982 0.02007 0.01075 2.72164 R10 2.06109 0.00029 -0.00025 0.00097 0.00072 2.06181 R11 2.56618 0.00309 -0.00042 0.00640 0.00606 2.57224 R12 2.05384 -0.00136 -0.00379 -0.00330 -0.00709 2.04675 R13 2.04349 0.00154 -0.00114 0.00472 0.00358 2.04706 R14 4.09004 0.01337 0.00000 0.00000 0.00000 4.09004 R15 4.45895 0.00512 0.12780 0.00110 0.13138 4.59033 R16 2.06209 -0.00255 -0.00137 -0.00828 -0.00965 2.05244 R17 2.04940 0.00015 0.00938 0.00505 0.01407 2.06347 R18 2.55830 0.00337 0.00283 0.00343 0.00575 2.56405 R19 2.03793 0.00030 0.00599 0.00059 0.00683 2.04476 R20 2.05370 -0.00022 0.00149 -0.00221 -0.00072 2.05298 A1 1.98095 -0.00071 0.00810 0.00099 0.00905 1.99000 A2 2.15579 0.00111 -0.00757 -0.00421 -0.01079 2.14500 A3 2.11002 0.00060 0.00755 0.01098 0.01547 2.12550 A4 1.50369 0.00122 -0.05585 0.00756 -0.04813 1.45556 A5 1.77471 -0.00338 -0.01210 -0.05909 -0.07010 1.70461 A6 1.41129 0.00156 -0.04827 -0.01885 -0.06584 1.34545 A7 2.11395 -0.00109 0.00539 -0.00617 -0.00042 2.11353 A8 2.10130 0.00293 -0.00377 0.01061 0.00566 2.10696 A9 2.05235 -0.00183 -0.00332 -0.00265 -0.00544 2.04691 A10 2.03958 -0.00122 -0.00174 -0.00227 -0.00375 2.03582 A11 2.11452 0.00215 -0.00446 0.01518 0.00925 2.12377 A12 2.10508 -0.00076 0.00573 -0.00556 0.00080 2.10588 A13 2.12815 -0.00013 0.00532 -0.01076 -0.00532 2.12283 A14 2.13000 0.00069 -0.00522 0.00676 -0.00097 2.12903 A15 1.50991 0.00008 -0.03063 0.01086 -0.02025 1.48966 A16 1.96680 0.00031 0.01263 0.00892 0.02148 1.98828 A17 1.43465 0.00303 -0.00244 0.03418 0.03312 1.46777 A18 2.09460 -0.00557 0.00747 -0.06306 -0.05731 2.03728 A19 1.97378 0.00169 0.01045 0.00980 0.01928 1.99306 A20 2.11199 0.00107 0.00909 0.00114 0.00970 2.12168 A21 2.16894 -0.00271 -0.02451 -0.01999 -0.04562 2.12332 A22 1.15669 0.00431 -0.05680 -0.00063 -0.05715 1.09955 A23 1.77078 0.00244 -0.01386 0.02425 0.00906 1.77984 A24 1.31213 -0.00069 -0.02674 -0.03120 -0.05592 1.25620 A25 2.19407 -0.00145 0.00213 -0.02218 -0.02024 2.17383 A26 2.08308 0.00241 0.00350 0.02199 0.02485 2.10793 A27 1.97048 -0.00038 -0.01057 0.00038 -0.00967 1.96080 A28 1.27995 0.00347 -0.05182 -0.00076 -0.05212 1.22783 D1 -1.74222 -0.00010 0.04173 -0.00187 0.03843 -1.70379 D2 1.68465 -0.00399 0.01277 -0.03345 -0.02291 1.66174 D3 2.86801 0.00209 0.00011 0.00547 0.00686 2.87487 D4 -0.46694 0.00196 -0.01158 0.01620 0.00509 -0.46186 D5 0.03190 -0.00189 -0.03069 -0.02656 -0.05768 -0.02578 D6 2.98014 -0.00202 -0.04238 -0.01583 -0.05946 2.92068 D7 -1.58284 -0.00142 0.04153 -0.00217 0.03937 -1.54347 D8 1.36539 -0.00155 0.02985 0.00856 0.03759 1.40298 D9 2.38916 -0.00155 0.02039 -0.03750 -0.02047 2.36869 D10 -1.78615 -0.00084 0.01156 -0.02741 -0.01139 -1.79754 D11 -1.86123 0.00048 -0.00445 -0.03732 -0.04061 -1.90185 D12 2.36897 -0.00150 -0.00648 -0.05266 -0.06025 2.30872 D13 -2.74659 -0.00121 -0.01391 -0.06836 -0.08107 -2.82766 D14 0.16267 -0.00051 -0.01538 -0.03424 -0.04870 0.11397 D15 0.20832 -0.00128 -0.02440 -0.05845 -0.08230 0.12601 D16 3.11757 -0.00058 -0.02587 -0.02433 -0.04993 3.06764 D17 -2.93051 -0.00078 0.02108 -0.03558 -0.01372 -2.94423 D18 0.59750 -0.00364 -0.01772 -0.05316 -0.07021 0.52729 D19 -1.55925 0.00291 -0.00165 0.01426 0.01370 -1.54555 D20 -0.02992 -0.00010 0.01855 0.00038 0.01939 -0.01053 D21 -2.78509 -0.00295 -0.02026 -0.01720 -0.03710 -2.82219 D22 1.34134 0.00359 -0.00419 0.05023 0.04682 1.38816 D23 2.03384 -0.00125 0.02232 -0.01855 0.00250 2.03634 D24 -2.10428 -0.00189 0.03321 -0.03726 -0.00446 -2.10874 D25 -0.15395 -0.00027 0.04692 -0.01277 0.03224 -0.12170 D26 1.42778 0.00164 -0.02076 0.06193 0.04232 1.47011 D27 -1.96681 0.00213 -0.04438 0.02316 -0.01842 -1.98523 D28 -1.34634 -0.00220 0.03236 -0.02913 0.00264 -1.34371 D29 2.87530 0.00099 -0.02986 -0.04856 -0.07673 2.79856 D30 0.03792 -0.00145 -0.00535 -0.04991 -0.05508 -0.01715 D31 2.06724 -0.00275 0.05803 0.01171 0.06737 2.13461 D32 0.00570 0.00045 -0.00419 -0.00771 -0.01200 -0.00631 D33 -2.83168 -0.00199 0.02032 -0.00907 0.00965 -2.82202 D34 1.81841 0.00031 0.02539 0.04861 0.07220 1.89060 D35 -1.61056 0.00306 0.00383 0.05349 0.05761 -1.55295 Item Value Threshold Converged? Maximum Force 0.004532 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.176062 0.001800 NO RMS Displacement 0.041763 0.001200 NO Predicted change in Energy=-2.587986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317210 0.581975 -0.175170 2 1 0 0.928991 1.553710 -0.461875 3 1 0 2.392880 0.554705 -0.056678 4 6 0 0.574815 -0.552853 -0.226736 5 1 0 1.043757 -1.535047 -0.173869 6 6 0 -0.859857 -0.499323 -0.112211 7 1 0 -1.365655 -1.432368 0.140793 8 6 0 -1.530869 0.684549 -0.080868 9 1 0 -2.579796 0.736076 0.184072 10 1 0 -1.162959 1.566323 -0.591329 11 6 0 -0.716661 1.416956 1.785970 12 1 0 -1.370576 2.267966 1.619251 13 1 0 -1.186595 0.589706 2.321837 14 6 0 0.632154 1.527993 1.689164 15 1 0 1.337948 0.833032 2.124705 16 1 0 1.094420 2.474947 1.424906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084980 0.000000 3 H 1.082521 1.818012 0.000000 4 C 1.357072 2.149032 2.135642 0.000000 5 H 2.134611 3.104278 2.490167 1.089682 0.000000 6 C 2.431623 2.745394 3.419702 1.440231 2.168011 7 H 3.369744 3.813827 4.256060 2.161955 2.432040 8 C 2.851485 2.636573 3.925972 2.446701 3.400582 9 H 3.916561 3.660240 4.981804 3.432444 4.291416 10 H 2.700622 2.095989 3.735400 2.764722 3.829146 11 C 2.946165 2.789207 3.715922 3.098232 3.956559 12 H 3.645093 3.182649 4.461794 3.892202 4.848422 13 H 3.536119 3.626852 4.297814 3.302004 3.964542 14 C 2.199998 2.171576 2.663721 2.829113 3.608673 15 H 2.313630 2.716067 2.439013 2.834136 3.313275 16 H 2.488618 2.106178 2.751077 3.487906 4.317256 6 7 8 9 10 6 C 0.000000 7 H 1.091062 0.000000 8 C 1.361173 2.134893 0.000000 9 H 2.138266 2.485591 1.083095 0.000000 10 H 2.142035 3.093418 1.083260 1.816035 0.000000 11 C 2.701059 3.353573 2.164357 2.549696 2.423435 12 H 3.304040 3.984763 2.328800 2.422528 2.328534 13 H 2.686509 2.979564 2.429097 2.555870 3.072600 14 C 3.095328 3.892613 2.919432 3.634427 2.902507 15 H 3.407244 4.046902 3.621700 4.373120 3.764185 16 H 3.876623 4.792497 3.516394 4.250083 3.160152 11 12 13 14 15 11 C 0.000000 12 H 1.086103 0.000000 13 H 1.091941 1.828670 0.000000 14 C 1.356835 2.136207 2.142080 0.000000 15 H 2.162666 3.106545 2.543892 1.082040 0.000000 16 H 2.128315 2.481293 3.092192 1.086391 1.801363 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 0.554198 -1.398090 0.460863 2 1 0 0.037550 -1.061662 1.353653 3 1 0 0.548384 -2.472261 0.326800 4 6 0 1.363030 -0.590809 -0.271074 5 1 0 2.054257 -1.003242 -1.005589 6 6 0 1.168739 0.836249 -0.275927 7 1 0 1.633648 1.390569 -1.092631 8 6 0 0.263772 1.437344 0.544141 9 1 0 -0.013308 2.476914 0.419174 10 1 0 0.007486 1.027985 1.513778 11 6 0 -1.516989 0.550736 -0.308652 12 1 0 -2.044870 1.157296 0.421447 13 1 0 -1.322843 1.058364 -1.255730 14 6 0 -1.457404 -0.800397 -0.199601 15 1 0 -1.225634 -1.472291 -1.015475 16 1 0 -1.926747 -1.311874 0.636074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3811848 3.7673870 2.3966233 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6754445713 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 -0.001063 -0.003829 -0.026137 Ang= -3.03 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) = 0.112245502465 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006570187 -0.005079000 -0.016096207 2 1 0.001518351 -0.000092245 -0.004532790 3 1 -0.000361567 0.000301177 -0.001586960 4 6 -0.003496440 -0.000154939 0.002856545 5 1 -0.000202436 0.000072721 0.000336016 6 6 0.001893733 -0.000505566 -0.000124288 7 1 0.000095042 0.000077388 -0.000901754 8 6 -0.007466595 -0.010069268 -0.014872554 9 1 -0.000319527 -0.000149855 -0.002064848 10 1 0.000919244 0.002018656 0.002999163 11 6 0.003732683 0.004918001 0.018466365 12 1 0.000524780 -0.001112608 0.000411442 13 1 0.001654384 0.002688713 -0.003317678 14 6 -0.002213534 0.010484587 0.019414756 15 1 -0.002868779 -0.001899742 0.001198449 16 1 0.000020472 -0.001498020 -0.002185656 ------------------------------------------------------------------- Cartesian Forces: Max 0.019414756 RMS 0.005932571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013121768 RMS 0.002489835 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.19D-03 DEPred=-2.59D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 4.0363D+00 1.3669D+00 Trust test= 1.23D+00 RLast= 4.56D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01015 0.01921 0.01981 0.02250 0.02543 Eigenvalues --- 0.02802 0.02849 0.03704 0.04458 0.05070 Eigenvalues --- 0.05438 0.06383 0.06806 0.07925 0.09187 Eigenvalues --- 0.10152 0.11058 0.11920 0.12338 0.12579 Eigenvalues --- 0.13402 0.14740 0.15654 0.15710 0.16007 Eigenvalues --- 0.19919 0.30765 0.32265 0.33295 0.34388 Eigenvalues --- 0.34467 0.35695 0.35821 0.35936 0.35998 Eigenvalues --- 0.36049 0.38054 0.54658 0.55372 0.70589 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27887074D-03 EMin= 1.01521879D-02 Quartic linear search produced a step of 0.53058. Iteration 1 RMS(Cart)= 0.03695328 RMS(Int)= 0.00112009 Iteration 2 RMS(Cart)= 0.00105559 RMS(Int)= 0.00061446 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00061446 Iteration 1 RMS(Cart)= 0.00008546 RMS(Int)= 0.00007021 Iteration 2 RMS(Cart)= 0.00003855 RMS(Int)= 0.00007831 Iteration 3 RMS(Cart)= 0.00001874 RMS(Int)= 0.00008686 Iteration 4 RMS(Cart)= 0.00000940 RMS(Int)= 0.00009181 Iteration 5 RMS(Cart)= 0.00000476 RMS(Int)= 0.00009442 Iteration 6 RMS(Cart)= 0.00000241 RMS(Int)= 0.00009575 Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.00009642 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00009676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05032 0.00010 0.00320 -0.00540 -0.00153 2.04878 R2 2.04567 -0.00054 -0.00418 -0.00085 -0.00504 2.04063 R3 2.56449 0.00206 0.00237 0.00150 0.00399 2.56848 R4 4.15739 0.00952 0.00000 0.00000 0.00000 4.15739 R5 4.37213 0.00403 0.06222 -0.00967 0.05412 4.42624 R6 4.10368 0.00663 0.07661 0.02996 0.10710 4.21079 R7 5.13262 0.00111 0.12342 0.02258 0.14520 5.27783 R8 2.05920 -0.00014 0.00086 -0.00060 0.00026 2.05946 R9 2.72164 -0.00182 0.00570 -0.01578 -0.00990 2.71174 R10 2.06181 -0.00032 0.00038 -0.00138 -0.00100 2.06081 R11 2.57224 -0.00055 0.00322 -0.00336 -0.00008 2.57216 R12 2.04675 -0.00020 -0.00376 -0.00016 -0.00392 2.04284 R13 2.04706 0.00054 0.00190 0.00123 0.00312 2.05019 R14 4.09004 0.01312 0.00000 0.00000 0.00000 4.09004 R15 4.59033 0.00320 0.06971 -0.02390 0.04632 4.63664 R16 2.05244 -0.00125 -0.00512 -0.00352 -0.00864 2.04379 R17 2.06347 -0.00293 0.00747 -0.00643 0.00082 2.06429 R18 2.56405 0.00086 0.00305 0.00403 0.00690 2.57095 R19 2.04476 -0.00104 0.00363 -0.00185 0.00173 2.04649 R20 2.05298 -0.00077 -0.00038 -0.00288 -0.00326 2.04972 A1 1.99000 -0.00032 0.00480 -0.00537 -0.00097 1.98903 A2 2.14500 0.00098 -0.00573 0.00356 -0.00148 2.14352 A3 2.12550 -0.00042 0.00821 -0.00248 0.00459 2.13008 A4 1.45556 0.00175 -0.02553 0.02165 -0.00366 1.45190 A5 1.70461 -0.00123 -0.03719 -0.02110 -0.05766 1.64695 A6 1.34545 0.00187 -0.03493 -0.01257 -0.04719 1.29826 A7 2.11353 -0.00109 -0.00022 0.00312 0.00305 2.11658 A8 2.10696 0.00260 0.00301 0.00289 0.00532 2.11228 A9 2.04691 -0.00141 -0.00288 -0.00143 -0.00425 2.04266 A10 2.03582 -0.00020 -0.00199 0.00333 0.00140 2.03723 A11 2.12377 0.00031 0.00491 -0.00722 -0.00297 2.12080 A12 2.10588 -0.00003 0.00042 0.00470 0.00519 2.11107 A13 2.12283 0.00043 -0.00282 -0.00205 -0.00503 2.11780 A14 2.12903 0.00016 -0.00051 0.00741 0.00545 2.13448 A15 1.48966 0.00209 -0.01075 0.01637 0.00489 1.49455 A16 1.98828 -0.00045 0.01140 -0.00407 0.00795 1.99623 A17 1.46777 0.00167 0.01757 0.02451 0.04273 1.51050 A18 2.03728 -0.00423 -0.03041 -0.04719 -0.07762 1.95966 A19 1.99306 -0.00025 0.01023 -0.00288 0.00699 2.00006 A20 2.12168 0.00080 0.00515 0.00660 0.01162 2.13331 A21 2.12332 0.00001 -0.02421 0.00527 -0.01947 2.10385 A22 1.09955 0.00497 -0.03032 0.01033 -0.02007 1.07948 A23 1.77984 0.00082 0.00480 0.00364 0.00885 1.78869 A24 1.25620 0.00018 -0.02967 -0.01762 -0.04652 1.20969 A25 2.17383 -0.00111 -0.01074 -0.02087 -0.03187 2.14197 A26 2.10793 0.00121 0.01318 0.01351 0.02640 2.13433 A27 1.96080 0.00067 -0.00513 0.01485 0.01038 1.97118 A28 1.22783 0.00301 -0.02765 0.00436 -0.02376 1.20407 D1 -1.70379 -0.00046 0.02039 -0.02180 -0.00225 -1.70604 D2 1.66174 -0.00154 -0.01216 -0.00051 -0.01349 1.64825 D3 2.87487 0.00129 0.00364 -0.01095 -0.00743 2.86744 D4 -0.46186 0.00173 0.00270 0.01692 0.01930 -0.44256 D5 -0.02578 0.00010 -0.03060 0.01224 -0.01879 -0.04457 D6 2.92068 0.00053 -0.03155 0.04010 0.00794 2.92862 D7 -1.54347 -0.00117 0.02089 -0.00014 0.02083 -1.52265 D8 1.40298 -0.00073 0.01994 0.02773 0.04756 1.45054 D9 2.36869 -0.00104 -0.01086 -0.02422 -0.03601 2.33268 D10 -1.79754 -0.00125 -0.00604 -0.02371 -0.02735 -1.82489 D11 -1.90185 0.00105 -0.02155 -0.00207 -0.02402 -1.92587 D12 2.30872 -0.00002 -0.03197 -0.01426 -0.04720 2.26152 D13 -2.82766 -0.00074 -0.04302 -0.05471 -0.09758 -2.92524 D14 0.11397 -0.00030 -0.02584 -0.04962 -0.07557 0.03839 D15 0.12601 -0.00031 -0.04367 -0.02740 -0.07120 0.05481 D16 3.06764 0.00013 -0.02649 -0.02231 -0.04919 3.01845 D17 -2.94423 -0.00122 -0.00728 -0.01591 -0.02293 -2.96717 D18 0.52729 -0.00164 -0.03725 -0.01999 -0.05721 0.47008 D19 -1.54555 0.00202 0.00727 0.02410 0.03163 -1.51392 D20 -0.01053 -0.00077 0.01029 -0.01085 -0.00048 -0.01101 D21 -2.82219 -0.00119 -0.01968 -0.01493 -0.03476 -2.85695 D22 1.38816 0.00247 0.02484 0.02916 0.05408 1.44223 D23 2.03634 -0.00073 0.00133 0.00911 0.01049 2.04683 D24 -2.10874 -0.00093 -0.00237 0.00019 -0.00150 -2.11024 D25 -0.12170 -0.00105 0.01711 0.00282 0.01801 -0.10369 D26 1.47011 0.00126 0.02245 -0.01016 0.01292 1.48302 D27 -1.98523 0.00327 -0.00977 0.02126 0.01256 -1.97268 D28 -1.34371 -0.00126 0.00140 0.01178 0.01292 -1.33078 D29 2.79856 0.00266 -0.04071 0.02634 -0.01334 2.78523 D30 -0.01715 -0.00051 -0.02922 -0.00578 -0.03513 -0.05229 D31 2.13461 -0.00322 0.03574 -0.02025 0.01474 2.14935 D32 -0.00631 0.00070 -0.00637 -0.00569 -0.01152 -0.01783 D33 -2.82202 -0.00246 0.00512 -0.03781 -0.03332 -2.85534 D34 1.89060 -0.00148 0.03831 -0.00051 0.03649 1.92709 D35 -1.55295 0.00157 0.03057 0.02970 0.06000 -1.49294 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.144747 0.001800 NO RMS Displacement 0.037087 0.001200 NO Predicted change in Energy=-1.117498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314308 0.596278 -0.195792 2 1 0 0.922400 1.550873 -0.528331 3 1 0 2.385952 0.584238 -0.063423 4 6 0 0.574952 -0.544218 -0.196939 5 1 0 1.044892 -1.523148 -0.104401 6 6 0 -0.856854 -0.497520 -0.113538 7 1 0 -1.367268 -1.439626 0.089380 8 6 0 -1.529061 0.685408 -0.074950 9 1 0 -2.586308 0.724356 0.147132 10 1 0 -1.130158 1.593431 -0.514732 11 6 0 -0.723652 1.418590 1.795398 12 1 0 -1.380230 2.262334 1.631978 13 1 0 -1.174041 0.592963 2.351075 14 6 0 0.628277 1.518268 1.680184 15 1 0 1.308568 0.810037 2.136693 16 1 0 1.117430 2.436084 1.372226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084170 0.000000 3 H 1.079855 1.814526 0.000000 4 C 1.359183 2.149406 2.137980 0.000000 5 H 2.138435 3.105531 2.498239 1.089822 0.000000 6 C 2.432510 2.744761 3.418846 1.434994 2.160702 7 H 3.378917 3.816704 4.266853 2.157766 2.421373 8 C 2.847331 2.638985 3.916337 2.440027 3.391728 9 H 3.917756 3.667480 4.978688 3.423628 4.277868 10 H 2.659220 2.053044 3.685808 2.752805 3.822601 11 C 2.965522 2.850738 3.717660 3.083569 3.923112 12 H 3.657462 3.236545 4.458085 3.878713 4.819347 13 H 3.560678 3.688311 4.301562 3.293104 3.928225 14 C 2.199998 2.228253 2.646129 2.789316 3.550848 15 H 2.342267 2.792905 2.460133 2.796076 3.245887 16 H 2.425352 2.105648 2.664502 3.411563 4.226252 6 7 8 9 10 6 C 0.000000 7 H 1.090533 0.000000 8 C 1.361128 2.137510 0.000000 9 H 2.133528 2.484393 1.081022 0.000000 10 H 2.146562 3.101710 1.084913 1.820365 0.000000 11 C 2.707999 3.390300 2.164357 2.582291 2.352131 12 H 3.307196 4.010522 2.328615 2.454540 2.262373 13 H 2.713684 3.046969 2.453606 2.620902 3.035739 14 C 3.080009 3.906660 2.903146 3.648850 2.813432 15 H 3.385602 4.051243 3.599866 4.374444 3.686617 16 H 3.835535 4.779178 3.487563 4.260111 3.053249 11 12 13 14 15 11 C 0.000000 12 H 1.081529 0.000000 13 H 1.092376 1.829321 0.000000 14 C 1.360487 2.142443 2.134159 0.000000 15 H 2.148660 3.097345 2.501286 1.082954 0.000000 16 H 2.145683 2.517135 3.099368 1.084663 1.806924 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 0.608408 -1.380124 0.474628 2 1 0 0.127521 -1.060101 1.392102 3 1 0 0.617098 -2.450798 0.334378 4 6 0 1.356689 -0.545952 -0.294535 5 1 0 2.029029 -0.933048 -1.059928 6 6 0 1.141762 0.872676 -0.272050 7 1 0 1.626330 1.454601 -1.056791 8 6 0 0.215394 1.438977 0.548814 9 1 0 -0.058439 2.480405 0.453670 10 1 0 -0.089328 0.979428 1.483156 11 6 0 -1.541296 0.507586 -0.306166 12 1 0 -2.084135 1.094645 0.422116 13 1 0 -1.380468 1.007200 -1.264188 14 6 0 -1.415193 -0.842955 -0.201006 15 1 0 -1.171145 -1.475684 -1.045330 16 1 0 -1.811048 -1.397891 0.642700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721543 3.7892681 2.4146153 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8033741466 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.002233 -0.001634 -0.016473 Ang= -1.91 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) = 0.110907816765 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004164710 -0.007105484 -0.012867851 2 1 0.000924963 0.000079385 -0.003416619 3 1 0.000921472 -0.000209084 -0.001928557 4 6 0.000935534 0.000509688 -0.000307881 5 1 0.000514698 0.000327085 0.000653378 6 6 -0.000970204 -0.000805089 -0.000900446 7 1 -0.000472112 0.000273098 -0.000362686 8 6 -0.006014245 -0.008807418 -0.013199207 9 1 -0.000926708 0.000662585 -0.001368878 10 1 -0.000744170 0.000563744 0.000438219 11 6 0.008918720 0.004166342 0.018341646 12 1 -0.000325334 0.000186221 0.000063957 13 1 0.000417356 0.003043420 -0.003621879 14 6 -0.004382580 0.008555114 0.018152048 15 1 -0.001471447 -0.001004026 0.000423935 16 1 -0.001490654 -0.000435581 -0.000099180 ------------------------------------------------------------------- Cartesian Forces: Max 0.018341646 RMS 0.005460657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014293764 RMS 0.002489985 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.34D-03 DEPred=-1.12D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 4.0363D+00 9.7748D-01 Trust test= 1.20D+00 RLast= 3.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00983 0.01831 0.01935 0.02307 0.02533 Eigenvalues --- 0.02688 0.02921 0.03598 0.03934 0.05079 Eigenvalues --- 0.05498 0.06003 0.06863 0.07965 0.09210 Eigenvalues --- 0.10382 0.11142 0.11831 0.12517 0.12664 Eigenvalues --- 0.13500 0.14690 0.15668 0.15757 0.16174 Eigenvalues --- 0.19835 0.30648 0.32196 0.33093 0.34388 Eigenvalues --- 0.34460 0.35704 0.35823 0.35922 0.36005 Eigenvalues --- 0.36125 0.38757 0.54756 0.55514 0.70782 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.35147386D-04 EMin= 9.82774299D-03 Quartic linear search produced a step of 0.29321. Iteration 1 RMS(Cart)= 0.01775715 RMS(Int)= 0.00024337 Iteration 2 RMS(Cart)= 0.00023682 RMS(Int)= 0.00013780 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013780 Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00001584 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00001981 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00002106 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00002174 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04878 0.00079 -0.00045 -0.00137 -0.00164 2.04714 R2 2.04063 0.00068 -0.00148 0.00224 0.00076 2.04139 R3 2.56848 0.00055 0.00117 -0.00082 0.00033 2.56882 R4 4.15739 0.01006 0.00000 0.00000 0.00000 4.15739 R5 4.42624 0.00379 0.01587 -0.00885 0.00741 4.43365 R6 4.21079 0.00596 0.03140 0.01705 0.04854 4.25933 R7 5.27783 0.00035 0.04258 0.00885 0.05120 5.32903 R8 2.05946 -0.00002 0.00008 0.00023 0.00030 2.05977 R9 2.71174 0.00224 -0.00290 0.00636 0.00346 2.71520 R10 2.06081 -0.00008 -0.00029 -0.00012 -0.00041 2.06040 R11 2.57216 0.00010 -0.00002 0.00025 0.00025 2.57241 R12 2.04284 0.00065 -0.00115 0.00192 0.00077 2.04361 R13 2.05019 0.00002 0.00092 0.00010 0.00101 2.05120 R14 4.09004 0.01429 0.00000 0.00000 0.00000 4.09004 R15 4.63664 0.00256 0.01358 -0.03070 -0.01712 4.61952 R16 2.04379 0.00033 -0.00253 0.00114 -0.00139 2.04240 R17 2.06429 -0.00318 0.00024 -0.00758 -0.00736 2.05693 R18 2.57095 -0.00219 0.00202 -0.00282 -0.00079 2.57015 R19 2.04649 -0.00042 0.00051 -0.00068 -0.00015 2.04634 R20 2.04972 -0.00101 -0.00096 -0.00330 -0.00425 2.04546 A1 1.98903 -0.00021 -0.00028 -0.00514 -0.00564 1.98339 A2 2.14352 0.00098 -0.00043 0.00471 0.00434 2.14786 A3 2.13008 -0.00066 0.00135 -0.00398 -0.00265 2.12743 A4 1.45190 0.00158 -0.00107 0.01867 0.01771 1.46961 A5 1.64695 -0.00007 -0.01691 -0.00866 -0.02558 1.62137 A6 1.29826 0.00232 -0.01384 -0.00736 -0.02118 1.27708 A7 2.11658 -0.00163 0.00089 -0.00756 -0.00661 2.10997 A8 2.11228 0.00174 0.00156 0.00564 0.00702 2.11930 A9 2.04266 -0.00014 -0.00125 0.00116 -0.00007 2.04259 A10 2.03723 0.00049 0.00041 0.00352 0.00396 2.04119 A11 2.12080 -0.00020 -0.00087 0.00091 -0.00011 2.12069 A12 2.11107 -0.00027 0.00152 -0.00391 -0.00238 2.10869 A13 2.11780 0.00117 -0.00147 0.00188 0.00015 2.11795 A14 2.13448 -0.00051 0.00160 0.00374 0.00519 2.13967 A15 1.49455 0.00185 0.00144 0.01254 0.01383 1.50838 A16 1.99623 -0.00089 0.00233 -0.00905 -0.00645 1.98978 A17 1.51050 0.00122 0.01253 0.01383 0.02654 1.53704 A18 1.95966 -0.00202 -0.02276 -0.01420 -0.03687 1.92279 A19 2.00006 -0.00045 0.00205 -0.00428 -0.00223 1.99783 A20 2.13331 0.00022 0.00341 -0.00163 0.00181 2.13511 A21 2.10385 0.00068 -0.00571 0.00417 -0.00158 2.10227 A22 1.07948 0.00577 -0.00588 0.01321 0.00735 1.08683 A23 1.78869 0.00014 0.00260 -0.00193 0.00083 1.78952 A24 1.20969 0.00131 -0.01364 0.00052 -0.01297 1.19672 A25 2.14197 0.00069 -0.00934 -0.00314 -0.01257 2.12940 A26 2.13433 -0.00075 0.00774 -0.00590 0.00175 2.13608 A27 1.97118 0.00057 0.00304 0.01117 0.01436 1.98554 A28 1.20407 0.00331 -0.00697 0.00390 -0.00323 1.20085 D1 -1.70604 -0.00032 -0.00066 -0.02117 -0.02183 -1.72787 D2 1.64825 -0.00081 -0.00396 0.00190 -0.00210 1.64615 D3 2.86744 0.00167 -0.00218 0.00010 -0.00213 2.86532 D4 -0.44256 0.00137 0.00566 -0.00523 0.00035 -0.44220 D5 -0.04457 0.00107 -0.00551 0.02502 0.01945 -0.02512 D6 2.92862 0.00077 0.00233 0.01969 0.02193 2.95055 D7 -1.52265 -0.00073 0.00611 0.00844 0.01447 -1.50817 D8 1.45054 -0.00104 0.01394 0.00311 0.01695 1.46749 D9 2.33268 -0.00046 -0.01056 -0.00875 -0.01912 2.31356 D10 -1.82489 -0.00110 -0.00802 -0.01165 -0.01936 -1.84424 D11 -1.92587 0.00015 -0.00704 -0.00198 -0.00915 -1.93503 D12 2.26152 0.00095 -0.01384 0.00372 -0.01033 2.25118 D13 -2.92524 0.00088 -0.02861 -0.01316 -0.04181 -2.96705 D14 0.03839 0.00099 -0.02216 -0.01030 -0.03254 0.00585 D15 0.05481 0.00044 -0.02088 -0.01911 -0.04007 0.01475 D16 3.01845 0.00055 -0.01442 -0.01625 -0.03080 2.98765 D17 -2.96717 -0.00072 -0.00672 -0.01251 -0.01917 -2.98634 D18 0.47008 0.00040 -0.01677 0.00327 -0.01350 0.45657 D19 -1.51392 0.00170 0.00927 0.01134 0.02063 -1.49329 D20 -0.01101 -0.00053 -0.00014 -0.00875 -0.00890 -0.01991 D21 -2.85695 0.00058 -0.01019 0.00703 -0.00323 -2.86018 D22 1.44223 0.00189 0.01586 0.01509 0.03090 1.47314 D23 2.04683 -0.00143 0.00308 -0.01619 -0.01333 2.03350 D24 -2.11024 -0.00062 -0.00044 -0.01754 -0.01748 -2.12772 D25 -0.10369 -0.00132 0.00528 -0.02328 -0.01841 -0.12210 D26 1.48302 0.00093 0.00379 0.00416 0.00805 1.49107 D27 -1.97268 0.00244 0.00368 -0.00198 0.00185 -1.97083 D28 -1.33078 -0.00154 0.00379 -0.00412 -0.00044 -1.33123 D29 2.78523 0.00227 -0.00391 0.00581 0.00214 2.78737 D30 -0.05229 0.00006 -0.01030 -0.00490 -0.01524 -0.06752 D31 2.14935 -0.00306 0.00432 0.00286 0.00706 2.15640 D32 -0.01783 0.00076 -0.00338 0.01279 0.00964 -0.00819 D33 -2.85534 -0.00146 -0.00977 0.00208 -0.00774 -2.86308 D34 1.92709 -0.00172 0.01070 -0.00458 0.00591 1.93300 D35 -1.49294 0.00009 0.01759 0.00276 0.02038 -1.47257 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.072207 0.001800 NO RMS Displacement 0.017790 0.001200 NO Predicted change in Energy=-2.994969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316443 0.603137 -0.200254 2 1 0 0.931131 1.552464 -0.552181 3 1 0 2.389772 0.589485 -0.078852 4 6 0 0.577466 -0.537724 -0.185807 5 1 0 1.053779 -1.511633 -0.073170 6 6 0 -0.857102 -0.500256 -0.114604 7 1 0 -1.368052 -1.447227 0.061366 8 6 0 -1.536390 0.678377 -0.065442 9 1 0 -2.599559 0.707274 0.130334 10 1 0 -1.137841 1.600533 -0.476522 11 6 0 -0.722228 1.426107 1.795331 12 1 0 -1.371952 2.274913 1.635648 13 1 0 -1.177134 0.608506 2.351551 14 6 0 0.630215 1.513655 1.681246 15 1 0 1.292822 0.789383 2.138412 16 1 0 1.127836 2.421353 1.364904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083300 0.000000 3 H 1.080258 1.810801 0.000000 4 C 1.359360 2.151324 2.136935 0.000000 5 H 2.134806 3.103737 2.489900 1.089982 0.000000 6 C 2.439080 2.757338 3.425055 1.436823 2.162422 7 H 3.388061 3.828947 4.276575 2.161789 2.426420 8 C 2.857008 2.662631 3.927191 2.441675 3.391929 9 H 3.931311 3.694042 4.995102 3.426871 4.279233 10 H 2.663576 2.070913 3.691126 2.756617 3.827724 11 C 2.969144 2.874087 3.727873 3.077457 3.908428 12 H 3.659623 3.257717 4.464386 3.876706 4.810630 13 H 3.567865 3.710458 4.316252 3.290995 3.918065 14 C 2.199998 2.253941 2.654821 2.774315 3.522747 15 H 2.346189 2.820000 2.481837 2.770368 3.200455 16 H 2.406491 2.113971 2.651915 3.385816 4.188307 6 7 8 9 10 6 C 0.000000 7 H 1.090316 0.000000 8 C 1.361258 2.136027 0.000000 9 H 2.134075 2.482587 1.081429 0.000000 10 H 2.150143 3.103411 1.085449 1.817362 0.000000 11 C 2.716048 3.417568 2.164357 2.610232 2.316134 12 H 3.321146 4.041373 2.338733 2.496093 2.229541 13 H 2.722810 3.083412 2.444546 2.639480 2.997275 14 C 3.081075 3.922232 2.905647 3.672467 2.790973 15 H 3.370671 4.049295 3.587999 4.380610 3.661143 16 H 3.829455 4.784828 3.490267 4.284356 3.032802 11 12 13 14 15 11 C 0.000000 12 H 1.080793 0.000000 13 H 1.088481 1.824112 0.000000 14 C 1.360066 2.142490 2.129580 0.000000 15 H 2.140922 3.092021 2.485724 1.082875 0.000000 16 H 2.144416 2.518668 3.093990 1.082412 1.813522 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 0.607096 -1.384213 0.480234 2 1 0 0.144063 -1.071356 1.408275 3 1 0 0.623761 -2.455735 0.344140 4 6 0 1.345813 -0.549807 -0.298177 5 1 0 2.000977 -0.943189 -1.075397 6 6 0 1.147053 0.872923 -0.270028 7 1 0 1.654617 1.458082 -1.037334 8 6 0 0.216048 1.445241 0.541578 9 1 0 -0.031785 2.494789 0.460840 10 1 0 -0.119496 0.981960 1.464065 11 6 0 -1.544187 0.507851 -0.299441 12 1 0 -2.092317 1.086323 0.430653 13 1 0 -1.389072 1.013341 -1.250866 14 6 0 -1.411497 -0.842546 -0.206695 15 1 0 -1.158340 -1.454544 -1.063427 16 1 0 -1.794361 -1.406361 0.634223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3545056 3.7982652 2.4118732 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7765306095 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 -0.000097 0.000502 Ang= -0.07 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) = 0.110508685045 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003774067 -0.007903949 -0.013800660 2 1 0.000200248 0.000226872 -0.002591718 3 1 0.000780094 -0.000133171 -0.001119135 4 6 -0.000103864 0.000661182 -0.000488045 5 1 0.000128743 0.000060748 0.000448916 6 6 0.000178336 0.000182483 -0.000926086 7 1 -0.000066981 0.000187743 -0.000051760 8 6 -0.005464549 -0.008541577 -0.014463391 9 1 -0.000433159 0.000633901 -0.000391210 10 1 -0.000804956 -0.000039203 -0.000477203 11 6 0.008778003 0.005406089 0.018778943 12 1 -0.000548202 0.000456057 -0.000418138 13 1 -0.000559279 0.001493119 -0.002566760 14 6 -0.004693736 0.007291323 0.017233490 15 1 -0.000421978 -0.000361921 0.000413311 16 1 -0.000742786 0.000380302 0.000419447 ------------------------------------------------------------------- Cartesian Forces: Max 0.018778943 RMS 0.005465127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014292873 RMS 0.002449230 Search for a local minimum. Step number 9 out of a maximum of 93 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 7 8 9 DE= -3.99D-04 DEPred=-2.99D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 4.0363D+00 4.4371D-01 Trust test= 1.33D+00 RLast= 1.48D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00898 0.01696 0.01935 0.02290 0.02538 Eigenvalues --- 0.02588 0.02923 0.03523 0.03751 0.05102 Eigenvalues --- 0.05455 0.05792 0.06861 0.08164 0.09081 Eigenvalues --- 0.10803 0.10996 0.11740 0.12435 0.12742 Eigenvalues --- 0.13966 0.14703 0.15682 0.15772 0.16104 Eigenvalues --- 0.19614 0.30476 0.32093 0.32711 0.34389 Eigenvalues --- 0.34461 0.35770 0.35873 0.35931 0.36046 Eigenvalues --- 0.36130 0.38959 0.54775 0.55586 0.70880 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.67452021D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57117 -0.57117 Iteration 1 RMS(Cart)= 0.01288130 RMS(Int)= 0.00012918 Iteration 2 RMS(Cart)= 0.00012827 RMS(Int)= 0.00008315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008315 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00001019 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001080 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04714 0.00108 -0.00094 -0.00021 -0.00106 2.04608 R2 2.04139 0.00065 0.00044 0.00184 0.00227 2.04367 R3 2.56882 0.00016 0.00019 -0.00114 -0.00095 2.56787 R4 4.15739 0.01018 0.00000 0.00000 0.00000 4.15739 R5 4.43365 0.00400 0.00423 0.00479 0.00921 4.44287 R6 4.25933 0.00555 0.02773 0.01750 0.04529 4.30462 R7 5.32903 0.00017 0.02925 0.01955 0.04867 5.37770 R8 2.05977 0.00005 0.00017 0.00040 0.00057 2.06034 R9 2.71520 0.00040 0.00197 -0.00452 -0.00254 2.71266 R10 2.06040 -0.00014 -0.00023 -0.00043 -0.00066 2.05974 R11 2.57241 -0.00059 0.00014 -0.00137 -0.00121 2.57119 R12 2.04361 0.00037 0.00044 0.00079 0.00123 2.04483 R13 2.05120 -0.00015 0.00058 -0.00036 0.00022 2.05142 R14 4.09004 0.01429 0.00000 0.00000 0.00000 4.09004 R15 4.61952 0.00331 -0.00978 -0.01296 -0.02271 4.59682 R16 2.04240 0.00075 -0.00080 0.00241 0.00162 2.04402 R17 2.05693 -0.00207 -0.00420 -0.00348 -0.00769 2.04924 R18 2.57015 -0.00153 -0.00045 0.00131 0.00085 2.57101 R19 2.04634 -0.00029 -0.00008 -0.00117 -0.00122 2.04512 R20 2.04546 -0.00015 -0.00243 0.00042 -0.00201 2.04345 A1 1.98339 -0.00014 -0.00322 -0.00251 -0.00600 1.97738 A2 2.14786 0.00086 0.00248 0.00094 0.00336 2.15122 A3 2.12743 -0.00052 -0.00151 -0.00108 -0.00259 2.12484 A4 1.46961 0.00093 0.01012 0.00516 0.01537 1.48498 A5 1.62137 0.00060 -0.01461 -0.00299 -0.01774 1.60363 A6 1.27708 0.00253 -0.01210 -0.00766 -0.01978 1.25730 A7 2.10997 -0.00097 -0.00377 0.00141 -0.00234 2.10763 A8 2.11930 0.00125 0.00401 -0.00329 0.00068 2.11998 A9 2.04259 -0.00032 -0.00004 0.00127 0.00124 2.04383 A10 2.04119 -0.00003 0.00226 0.00196 0.00422 2.04541 A11 2.12069 0.00003 -0.00006 -0.00380 -0.00389 2.11681 A12 2.10869 0.00003 -0.00136 0.00173 0.00036 2.10905 A13 2.11795 0.00113 0.00009 0.00264 0.00252 2.12048 A14 2.13967 -0.00080 0.00296 0.00089 0.00389 2.14356 A15 1.50838 0.00184 0.00790 0.00611 0.01397 1.52235 A16 1.98978 -0.00059 -0.00368 -0.00652 -0.01012 1.97966 A17 1.53704 0.00011 0.01516 -0.00143 0.01376 1.55080 A18 1.92279 -0.00089 -0.02106 0.00613 -0.01495 1.90784 A19 1.99783 -0.00051 -0.00127 -0.00296 -0.00426 1.99357 A20 2.13511 0.00007 0.00103 -0.00190 -0.00087 2.13424 A21 2.10227 0.00104 -0.00090 0.00740 0.00651 2.10878 A22 1.08683 0.00549 0.00420 0.00561 0.00984 1.09667 A23 1.78952 -0.00042 0.00047 -0.00719 -0.00673 1.78279 A24 1.19672 0.00172 -0.00741 0.00425 -0.00309 1.19363 A25 2.12940 0.00136 -0.00718 0.00261 -0.00461 2.12478 A26 2.13608 -0.00077 0.00100 -0.00507 -0.00413 2.13195 A27 1.98554 -0.00013 0.00820 0.00249 0.01075 1.99630 A28 1.20085 0.00327 -0.00184 -0.00203 -0.00396 1.19688 D1 -1.72787 0.00039 -0.01247 -0.00625 -0.01861 -1.74647 D2 1.64615 -0.00045 -0.00120 0.00629 0.00512 1.65127 D3 2.86532 0.00195 -0.00122 0.00046 -0.00074 2.86457 D4 -0.44220 0.00165 0.00020 -0.00386 -0.00368 -0.44588 D5 -0.02512 0.00097 0.01111 0.01417 0.02527 0.00015 D6 2.95055 0.00067 0.01253 0.00984 0.02233 2.97288 D7 -1.50817 -0.00050 0.00827 0.00994 0.01815 -1.49003 D8 1.46749 -0.00080 0.00968 0.00561 0.01521 1.48270 D9 2.31356 -0.00023 -0.01092 -0.00681 -0.01743 2.29613 D10 -1.84424 -0.00080 -0.01106 -0.00765 -0.01868 -1.86292 D11 -1.93503 0.00011 -0.00523 -0.00671 -0.01201 -1.94704 D12 2.25118 0.00075 -0.00590 -0.00372 -0.00971 2.24147 D13 -2.96705 0.00113 -0.02388 -0.00204 -0.02593 -2.99298 D14 0.00585 0.00136 -0.01859 -0.00256 -0.02116 -0.01531 D15 0.01475 0.00077 -0.02289 -0.00618 -0.02909 -0.01434 D16 2.98765 0.00100 -0.01759 -0.00669 -0.02432 2.96333 D17 -2.98634 -0.00036 -0.01095 -0.00503 -0.01597 -3.00231 D18 0.45657 0.00077 -0.00771 0.00834 0.00066 0.45723 D19 -1.49329 0.00077 0.01178 -0.00324 0.00857 -1.48472 D20 -0.01991 -0.00012 -0.00508 -0.00558 -0.01068 -0.03059 D21 -2.86018 0.00101 -0.00185 0.00780 0.00595 -2.85423 D22 1.47314 0.00101 0.01765 -0.00379 0.01386 1.48700 D23 2.03350 -0.00136 -0.00762 -0.00547 -0.01334 2.02016 D24 -2.12772 -0.00038 -0.00998 -0.00315 -0.01285 -2.14057 D25 -0.12210 -0.00109 -0.01051 -0.00990 -0.02045 -0.14255 D26 1.49107 0.00103 0.00460 -0.00391 0.00073 1.49180 D27 -1.97083 0.00293 0.00105 0.00382 0.00495 -1.96588 D28 -1.33123 -0.00129 -0.00025 0.00832 0.00799 -1.32323 D29 2.78737 0.00245 0.00122 0.00946 0.01079 2.79816 D30 -0.06752 0.00047 -0.00870 0.00892 0.00023 -0.06729 D31 2.15640 -0.00327 0.00403 -0.00003 0.00390 2.16030 D32 -0.00819 0.00047 0.00551 0.00111 0.00670 -0.00149 D33 -2.86308 -0.00150 -0.00442 0.00057 -0.00386 -2.86694 D34 1.93300 -0.00212 0.00338 -0.00217 0.00111 1.93411 D35 -1.47257 -0.00043 0.01164 -0.00284 0.00886 -1.46371 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.044702 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-1.485656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311415 0.609959 -0.204088 2 1 0 0.927195 1.553277 -0.571309 3 1 0 2.387598 0.598703 -0.097958 4 6 0 0.578523 -0.534036 -0.178877 5 1 0 1.061494 -1.502915 -0.049515 6 6 0 -0.855186 -0.504148 -0.114227 7 1 0 -1.366475 -1.453320 0.046041 8 6 0 -1.535525 0.672815 -0.057872 9 1 0 -2.602740 0.700967 0.118637 10 1 0 -1.139674 1.600935 -0.458302 11 6 0 -0.720229 1.430680 1.798299 12 1 0 -1.362188 2.285617 1.634185 13 1 0 -1.188069 0.622224 2.349184 14 6 0 0.633613 1.506569 1.687120 15 1 0 1.284309 0.770690 2.141320 16 1 0 1.135145 2.410331 1.369322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082740 0.000000 3 H 1.081462 1.807775 0.000000 4 C 1.358856 2.152312 2.135977 0.000000 5 H 2.133211 3.103323 2.485497 1.090285 0.000000 6 C 2.437923 2.760218 3.425229 1.435477 2.162264 7 H 3.389805 3.831666 4.280724 2.163027 2.430355 8 C 2.851385 2.665299 3.924027 2.437279 3.387976 9 H 3.928491 3.696335 4.996083 3.425519 4.279250 10 H 2.656031 2.070505 3.684558 2.754702 3.827027 11 C 2.968285 2.888612 3.734510 3.075076 3.898068 12 H 3.651744 3.262177 4.461714 3.873499 4.802297 13 H 3.573062 3.724310 4.332950 3.293764 3.915419 14 C 2.199998 2.277909 2.662177 2.765691 3.500853 15 H 2.351065 2.845756 2.502237 2.753861 3.165229 16 H 2.397505 2.131627 2.646421 3.372839 4.163174 6 7 8 9 10 6 C 0.000000 7 H 1.089968 0.000000 8 C 1.360617 2.135375 0.000000 9 H 2.135526 2.484869 1.082079 0.000000 10 H 2.151905 3.103913 1.085564 1.812005 0.000000 11 C 2.723882 3.435913 2.164357 2.626327 2.301559 12 H 3.331184 4.062250 2.343979 2.519320 2.212873 13 H 2.729088 3.105508 2.432531 2.642505 2.973584 14 C 3.082914 3.931213 2.906080 3.685527 2.785011 15 H 3.360080 4.045128 3.577357 4.382380 3.650073 16 H 3.828384 4.789256 3.491178 4.296268 3.028223 11 12 13 14 15 11 C 0.000000 12 H 1.081648 0.000000 13 H 1.084413 1.818906 0.000000 14 C 1.360517 2.143114 2.130475 0.000000 15 H 2.138088 3.091300 2.485539 1.082230 0.000000 16 H 2.141530 2.514434 3.091081 1.081349 1.818421 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 0.594031 -1.385437 0.486333 2 1 0 0.150236 -1.070215 1.422285 3 1 0 0.609975 -2.459476 0.360850 4 6 0 1.334323 -0.562488 -0.301837 5 1 0 1.970017 -0.967910 -1.089396 6 6 0 1.158536 0.861864 -0.271586 7 1 0 1.682780 1.444654 -1.028920 8 6 0 0.230009 1.442179 0.536096 9 1 0 0.005260 2.498653 0.470941 10 1 0 -0.120272 0.982283 1.454926 11 6 0 -1.543766 0.520390 -0.293642 12 1 0 -2.086252 1.094410 0.445393 13 1 0 -1.389219 1.038383 -1.233722 14 6 0 -1.416810 -0.831829 -0.213689 15 1 0 -1.161024 -1.431714 -1.077363 16 1 0 -1.799435 -1.397150 0.624957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3580823 3.7977740 2.4143046 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7963173746 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000154 -0.000524 0.004486 Ang= -0.52 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) = 0.110313915632 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0052 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 0.005390427 -0.007641944 -0.014830213 2 1 -0.000367751 0.000428648 -0.001776492 3 1 0.000293990 0.000008568 -0.000277667 4 6 0.000507768 -0.000120989 -0.000273356 5 1 -0.000017064 -0.000029453 0.000111408 6 6 -0.000411259 0.000057518 -0.000613887 7 1 0.000019691 0.000048422 0.000205455 8 6 -0.006938750 -0.007367776 -0.015777536 9 1 -0.000028757 0.000314018 0.000440446 10 1 -0.000417616 -0.000172591 -0.000696458 11 6 0.008829676 0.006902829 0.017704054 12 1 -0.000234738 0.000380802 -0.000363997 13 1 -0.000917216 -0.000008922 -0.001328281 14 6 -0.005910184 0.006634176 0.016208647 15 1 0.000211340 -0.000065035 0.000569467 16 1 -0.000009556 0.000631727 0.000698409 ------------------------------------------------------------------- Cartesian Forces: Max 0.017704054 RMS 0.005494761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014245701 RMS 0.002421902 Search for a local minimum. Step number 10 out of a maximum of 93 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 7 8 9 10 DE= -1.95D-04 DEPred=-1.49D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 4.0363D+00 3.6227D-01 Trust test= 1.31D+00 RLast= 1.21D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00806 0.01629 0.01984 0.02192 0.02469 Eigenvalues --- 0.02585 0.02936 0.03493 0.03683 0.05065 Eigenvalues --- 0.05120 0.05705 0.07081 0.07935 0.08973 Eigenvalues --- 0.10503 0.10973 0.11859 0.12358 0.12704 Eigenvalues --- 0.13816 0.14741 0.15691 0.15791 0.16202 Eigenvalues --- 0.19607 0.30552 0.31956 0.33203 0.34389 Eigenvalues --- 0.34483 0.35708 0.35906 0.35943 0.35993 Eigenvalues --- 0.36177 0.39702 0.54788 0.55786 0.70756 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.41998651D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61583 -0.74945 0.13362 Iteration 1 RMS(Cart)= 0.01012539 RMS(Int)= 0.00007392 Iteration 2 RMS(Cart)= 0.00008988 RMS(Int)= 0.00003599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003599 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000696 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04608 0.00139 -0.00043 0.00128 0.00087 2.04695 R2 2.04367 0.00027 0.00130 0.00049 0.00179 2.04546 R3 2.56787 0.00104 -0.00063 0.00069 0.00006 2.56793 R4 4.15739 0.01019 0.00000 0.00000 0.00000 4.15739 R5 4.44287 0.00393 0.00468 0.00357 0.00834 4.45120 R6 4.30462 0.00509 0.02141 0.01003 0.03149 4.33611 R7 5.37770 -0.00002 0.02313 0.01262 0.03572 5.41342 R8 2.06034 0.00003 0.00031 -0.00006 0.00026 2.06060 R9 2.71266 0.00155 -0.00203 0.00316 0.00115 2.71381 R10 2.05974 -0.00002 -0.00035 -0.00005 -0.00040 2.05934 R11 2.57119 0.00015 -0.00078 0.00049 -0.00026 2.57093 R12 2.04483 0.00011 0.00065 0.00027 0.00092 2.04576 R13 2.05142 -0.00004 0.00000 0.00001 0.00001 2.05143 R14 4.09004 0.01425 0.00000 0.00000 0.00000 4.09004 R15 4.59682 0.00366 -0.01169 -0.01475 -0.02638 4.57043 R16 2.04402 0.00050 0.00118 0.00102 0.00220 2.04622 R17 2.04924 -0.00046 -0.00375 0.00043 -0.00332 2.04592 R18 2.57101 -0.00149 0.00063 -0.00132 -0.00071 2.57030 R19 2.04512 0.00012 -0.00073 -0.00026 -0.00100 2.04412 R20 2.04345 0.00032 -0.00067 0.00074 0.00008 2.04353 A1 1.97738 -0.00008 -0.00294 -0.00091 -0.00395 1.97343 A2 2.15122 0.00078 0.00149 -0.00023 0.00119 2.15241 A3 2.12484 -0.00034 -0.00124 0.00010 -0.00116 2.12368 A4 1.48498 0.00062 0.00710 0.00241 0.00955 1.49453 A5 1.60363 0.00064 -0.00751 -0.00327 -0.01085 1.59278 A6 1.25730 0.00271 -0.00935 -0.00450 -0.01386 1.24343 A7 2.10763 -0.00077 -0.00056 -0.00120 -0.00176 2.10587 A8 2.11998 0.00116 -0.00052 0.00155 0.00100 2.12097 A9 2.04383 -0.00045 0.00077 -0.00089 -0.00011 2.04373 A10 2.04541 -0.00039 0.00207 -0.00081 0.00126 2.04667 A11 2.11681 0.00040 -0.00238 0.00160 -0.00078 2.11603 A12 2.10905 0.00000 0.00054 -0.00159 -0.00104 2.10801 A13 2.12048 0.00099 0.00153 0.00173 0.00326 2.12374 A14 2.14356 -0.00097 0.00170 -0.00012 0.00154 2.14509 A15 1.52235 0.00133 0.00676 0.00204 0.00878 1.53113 A16 1.97966 -0.00015 -0.00537 -0.00210 -0.00750 1.97216 A17 1.55080 -0.00022 0.00493 -0.00574 -0.00083 1.54997 A18 1.90784 -0.00053 -0.00428 0.00542 0.00107 1.90891 A19 1.99357 -0.00011 -0.00232 -0.00015 -0.00250 1.99107 A20 2.13424 -0.00001 -0.00078 -0.00217 -0.00295 2.13129 A21 2.10878 0.00064 0.00422 0.00187 0.00611 2.11489 A22 1.09667 0.00535 0.00508 0.00645 0.01152 1.10819 A23 1.78279 -0.00036 -0.00425 -0.00613 -0.01043 1.77237 A24 1.19363 0.00187 -0.00017 0.00656 0.00640 1.20003 A25 2.12478 0.00155 -0.00116 0.00227 0.00110 2.12589 A26 2.13195 -0.00051 -0.00278 -0.00249 -0.00525 2.12670 A27 1.99630 -0.00067 0.00470 -0.00048 0.00424 2.00053 A28 1.19688 0.00328 -0.00201 -0.00154 -0.00359 1.19329 D1 -1.74647 0.00072 -0.00854 -0.00265 -0.01116 -1.75764 D2 1.65127 -0.00072 0.00343 0.00171 0.00510 1.65636 D3 2.86457 0.00216 -0.00017 -0.00084 -0.00098 2.86359 D4 -0.44588 0.00169 -0.00231 -0.00475 -0.00705 -0.45293 D5 0.00015 0.00055 0.01296 0.00402 0.01698 0.01714 D6 2.97288 0.00008 0.01082 0.00012 0.01091 2.98380 D7 -1.49003 -0.00058 0.00924 0.00320 0.01244 -1.47759 D8 1.48270 -0.00105 0.00710 -0.00070 0.00636 1.48907 D9 2.29613 -0.00014 -0.00818 -0.00432 -0.01241 2.28372 D10 -1.86292 -0.00054 -0.00891 -0.00399 -0.01289 -1.87581 D11 -1.94704 0.00002 -0.00617 -0.00478 -0.01095 -1.95799 D12 2.24147 0.00041 -0.00460 -0.00428 -0.00888 2.23259 D13 -2.99298 0.00150 -0.01038 0.00848 -0.00184 -2.99482 D14 -0.01531 0.00159 -0.00868 0.00292 -0.00572 -0.02103 D15 -0.01434 0.00101 -0.01256 0.00467 -0.00787 -0.02221 D16 2.96333 0.00110 -0.01086 -0.00089 -0.01175 2.95158 D17 -3.00231 0.00029 -0.00727 0.00502 -0.00225 -3.00456 D18 0.45723 0.00082 0.00221 0.00728 0.00952 0.46675 D19 -1.48472 0.00077 0.00252 -0.00061 0.00196 -1.48276 D20 -0.03059 0.00036 -0.00539 -0.00065 -0.00604 -0.03664 D21 -2.85423 0.00089 0.00409 0.00160 0.00572 -2.84851 D22 1.48700 0.00083 0.00441 -0.00629 -0.00184 1.48516 D23 2.02016 -0.00146 -0.00643 -0.01052 -0.01697 2.00319 D24 -2.14057 -0.00052 -0.00558 -0.00850 -0.01410 -2.15466 D25 -0.14255 -0.00084 -0.01013 -0.01215 -0.02228 -0.16483 D26 1.49180 0.00086 -0.00062 -0.00196 -0.00252 1.48928 D27 -1.96588 0.00259 0.00280 -0.00390 -0.00099 -1.96687 D28 -1.32323 -0.00143 0.00498 0.00219 0.00715 -1.31608 D29 2.79816 0.00214 0.00636 0.00309 0.00952 2.80768 D30 -0.06729 0.00056 0.00218 0.00627 0.00846 -0.05883 D31 2.16030 -0.00329 0.00146 0.00384 0.00522 2.16553 D32 -0.00149 0.00028 0.00284 0.00474 0.00760 0.00610 D33 -2.86694 -0.00130 -0.00134 0.00792 0.00654 -2.86040 D34 1.93411 -0.00201 -0.00011 -0.00249 -0.00269 1.93141 D35 -1.46371 -0.00055 0.00273 -0.00578 -0.00308 -1.46679 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.031459 0.001800 NO RMS Displacement 0.010136 0.001200 NO Predicted change in Energy=-6.987004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309062 0.615953 -0.206092 2 1 0 0.924865 1.556434 -0.581873 3 1 0 2.387100 0.606489 -0.109375 4 6 0 0.579962 -0.530428 -0.177842 5 1 0 1.067312 -1.496065 -0.039817 6 6 0 -0.854494 -0.506556 -0.113693 7 1 0 -1.362916 -1.456912 0.047247 8 6 0 -1.538665 0.667871 -0.054240 9 1 0 -2.606799 0.695440 0.119782 10 1 0 -1.150787 1.597477 -0.459014 11 6 0 -0.717134 1.433843 1.795844 12 1 0 -1.349093 2.296533 1.625910 13 1 0 -1.200497 0.632555 2.340310 14 6 0 0.637635 1.498644 1.693917 15 1 0 1.279538 0.754042 2.145147 16 1 0 1.144117 2.403028 1.385748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083200 0.000000 3 H 1.082409 1.806593 0.000000 4 C 1.358888 2.153414 2.136122 0.000000 5 H 2.132302 3.103525 2.483428 1.090420 0.000000 6 C 2.439169 2.764280 3.427364 1.436088 2.162851 7 H 3.391227 3.835360 4.283080 2.164212 2.432102 8 C 2.852246 2.671502 3.926632 2.437166 3.387321 9 H 3.930202 3.702200 4.999945 3.427357 4.281035 10 H 2.660492 2.079690 3.690657 2.757269 3.829582 11 C 2.963472 2.892184 3.735056 3.071849 3.890793 12 H 3.639556 3.254679 4.452706 3.868653 4.795567 13 H 3.575238 3.729594 4.344248 3.296006 3.916503 14 C 2.199998 2.294572 2.666164 2.761148 3.486939 15 H 2.355475 2.864657 2.516214 2.745095 3.143580 16 H 2.398916 2.153213 2.647254 3.371684 4.152237 6 7 8 9 10 6 C 0.000000 7 H 1.089757 0.000000 8 C 1.360479 2.134453 0.000000 9 H 2.137727 2.486991 1.082569 0.000000 10 H 2.152671 3.103320 1.085569 1.807941 0.000000 11 C 2.725867 3.439636 2.164356 2.631589 2.302003 12 H 3.335889 4.071942 2.347633 2.532538 2.207920 13 H 2.727531 3.106508 2.418569 2.629142 2.961378 14 C 3.084596 3.930526 2.912476 3.694509 2.800595 15 H 3.353440 4.033865 3.575890 4.382825 3.660535 16 H 3.835160 4.793322 3.504519 4.311369 3.052645 11 12 13 14 15 11 C 0.000000 12 H 1.082812 0.000000 13 H 1.082657 1.816940 0.000000 14 C 1.360142 2.142041 2.132290 0.000000 15 H 2.137952 3.091696 2.490666 1.081702 0.000000 16 H 2.138166 2.507012 3.089171 1.081389 1.820489 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 0.566117 -1.394006 0.491789 2 1 0 0.137649 -1.070429 1.432552 3 1 0 0.567244 -2.469990 0.374036 4 6 0 1.320297 -0.588550 -0.301325 5 1 0 1.939054 -1.010340 -1.093947 6 6 0 1.175769 0.839994 -0.274443 7 1 0 1.710248 1.410230 -1.033872 8 6 0 0.258821 1.441369 0.530826 9 1 0 0.055847 2.502854 0.467545 10 1 0 -0.097136 0.995848 1.454550 11 6 0 -1.534202 0.546298 -0.286703 12 1 0 -2.065675 1.119791 0.462379 13 1 0 -1.372869 1.076543 -1.216734 14 6 0 -1.430931 -0.808351 -0.221513 15 1 0 -1.179857 -1.403360 -1.089272 16 1 0 -1.829733 -1.371667 0.610974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3519505 3.8001251 2.4143234 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7770031673 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000383 -0.000366 0.009297 Ang= 1.07 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) = 0.110205410162 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0052 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 0.005849588 -0.007352612 -0.015719957 2 1 -0.000579405 0.000235048 -0.001016920 3 1 -0.000156414 0.000060845 0.000237706 4 6 -0.000052476 -0.000144374 0.000077005 5 1 -0.000143419 -0.000084963 -0.000144774 6 6 0.000154134 0.000248290 -0.000161548 7 1 0.000114163 -0.000099211 0.000189046 8 6 -0.007370549 -0.006855677 -0.016708505 9 1 0.000247905 -0.000071474 0.000773099 10 1 0.000030081 -0.000185639 -0.000449236 11 6 0.007806134 0.007802470 0.017314407 12 1 0.000024549 0.000102949 -0.000233023 13 1 -0.000874331 -0.000658825 -0.000713671 14 6 -0.005914121 0.006630551 0.015303776 15 1 0.000406535 -0.000030550 0.000683647 16 1 0.000457628 0.000403171 0.000568948 ------------------------------------------------------------------- Cartesian Forces: Max 0.017314407 RMS 0.005508340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013866675 RMS 0.002362655 Search for a local minimum. Step number 11 out of a maximum of 93 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 8 9 10 11 DE= -1.09D-04 DEPred=-6.99D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 4.0363D+00 2.5288D-01 Trust test= 1.55D+00 RLast= 8.43D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00684 0.01387 0.02026 0.02192 0.02440 Eigenvalues --- 0.02581 0.02969 0.03518 0.03652 0.04570 Eigenvalues --- 0.05081 0.05648 0.07184 0.07514 0.09122 Eigenvalues --- 0.09911 0.10986 0.12121 0.12372 0.12740 Eigenvalues --- 0.13835 0.14760 0.15702 0.15786 0.16426 Eigenvalues --- 0.19669 0.30807 0.31973 0.33992 0.34402 Eigenvalues --- 0.34491 0.35706 0.35865 0.35938 0.36017 Eigenvalues --- 0.36511 0.40081 0.54748 0.55869 0.70992 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.53017122D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89983 -0.75178 -0.41273 0.26468 Iteration 1 RMS(Cart)= 0.01451604 RMS(Int)= 0.00015432 Iteration 2 RMS(Cart)= 0.00018362 RMS(Int)= 0.00007765 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007765 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00001429 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001488 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04695 0.00121 0.00106 0.00078 0.00186 2.04881 R2 2.04546 -0.00014 0.00174 -0.00082 0.00092 2.04638 R3 2.56793 0.00101 -0.00018 0.00021 0.00006 2.56798 R4 4.15739 0.01002 0.00000 0.00000 0.00000 4.15739 R5 4.45120 0.00398 0.00690 0.00595 0.01294 4.46414 R6 4.33611 0.00464 0.02219 0.01163 0.03392 4.37003 R7 5.41342 -0.00019 0.02579 0.01810 0.04389 5.45731 R8 2.06060 -0.00001 0.00023 -0.00013 0.00011 2.06071 R9 2.71381 0.00085 -0.00025 -0.00039 -0.00059 2.71322 R10 2.05934 0.00006 -0.00035 0.00030 -0.00005 2.05929 R11 2.57093 0.00017 -0.00048 0.00043 -0.00002 2.57091 R12 2.04576 -0.00012 0.00081 -0.00039 0.00042 2.04618 R13 2.05143 0.00002 -0.00023 0.00038 0.00016 2.05159 R14 4.09004 0.01387 0.00000 0.00000 0.00000 4.09004 R15 4.57043 0.00408 -0.02257 -0.01159 -0.03400 4.53643 R16 2.04622 0.00010 0.00259 -0.00051 0.00207 2.04829 R17 2.04592 0.00009 -0.00218 0.00143 -0.00078 2.04515 R18 2.57030 -0.00099 -0.00030 0.00030 -0.00006 2.57024 R19 2.04412 0.00031 -0.00104 0.00051 -0.00054 2.04358 R20 2.04353 0.00039 0.00090 0.00038 0.00128 2.04481 A1 1.97343 0.00002 -0.00295 0.00088 -0.00203 1.97140 A2 2.15241 0.00074 0.00042 -0.00190 -0.00153 2.15088 A3 2.12368 -0.00032 -0.00073 0.00128 0.00055 2.12423 A4 1.49453 0.00040 0.00618 0.00096 0.00719 1.50171 A5 1.59278 0.00071 -0.00562 -0.00830 -0.01396 1.57882 A6 1.24343 0.00283 -0.00980 -0.00514 -0.01496 1.22847 A7 2.10587 -0.00060 -0.00018 0.00123 0.00105 2.10692 A8 2.12097 0.00112 -0.00086 -0.00145 -0.00237 2.11860 A9 2.04373 -0.00057 0.00011 0.00012 0.00024 2.04396 A10 2.04667 -0.00062 0.00071 -0.00028 0.00043 2.04710 A11 2.11603 0.00057 -0.00124 -0.00047 -0.00175 2.11428 A12 2.10801 0.00008 -0.00025 0.00082 0.00059 2.10860 A13 2.12374 0.00068 0.00327 -0.00063 0.00280 2.12654 A14 2.14509 -0.00099 0.00059 -0.00055 -0.00016 2.14494 A15 1.53113 0.00129 0.00631 0.00466 0.01101 1.54214 A16 1.97216 0.00026 -0.00654 0.00166 -0.00493 1.96722 A17 1.54997 -0.00046 -0.00573 -0.00659 -0.01233 1.53764 A18 1.90891 -0.00063 0.00851 -0.00028 0.00810 1.91701 A19 1.99107 0.00001 -0.00229 0.00157 -0.00072 1.99035 A20 2.13129 0.00010 -0.00326 0.00006 -0.00318 2.12811 A21 2.11489 0.00044 0.00688 -0.00138 0.00549 2.12038 A22 1.10819 0.00499 0.00988 0.00507 0.01486 1.12304 A23 1.77237 -0.00027 -0.01060 -0.00399 -0.01468 1.75769 A24 1.20003 0.00177 0.00873 0.00362 0.01240 1.21243 A25 2.12589 0.00142 0.00364 -0.00089 0.00282 2.12871 A26 2.12670 -0.00012 -0.00580 0.00209 -0.00363 2.12307 A27 2.00053 -0.00093 0.00160 -0.00201 -0.00050 2.00003 A28 1.19329 0.00317 -0.00297 -0.00262 -0.00563 1.18766 D1 -1.75764 0.00097 -0.00702 0.00190 -0.00520 -1.76284 D2 1.65636 -0.00074 0.00590 0.00062 0.00633 1.66269 D3 2.86359 0.00216 -0.00043 -0.00268 -0.00302 2.86058 D4 -0.45293 0.00176 -0.00698 -0.00334 -0.01029 -0.46322 D5 0.01714 0.00024 0.01388 -0.00394 0.00992 0.02706 D6 2.98380 -0.00015 0.00732 -0.00460 0.00264 2.98644 D7 -1.47759 -0.00067 0.01005 0.00009 0.01011 -1.46748 D8 1.48907 -0.00106 0.00349 -0.00057 0.00284 1.49191 D9 2.28372 -0.00013 -0.00868 -0.01266 -0.02142 2.26230 D10 -1.87581 -0.00051 -0.00924 -0.01076 -0.02000 -1.89581 D11 -1.95799 0.00008 -0.00921 -0.01401 -0.02316 -1.98115 D12 2.23259 0.00009 -0.00669 -0.01762 -0.02417 2.20843 D13 -2.99482 0.00137 0.00557 0.00084 0.00651 -2.98831 D14 -0.02103 0.00156 0.00033 0.00141 0.00182 -0.01921 D15 -0.02221 0.00098 -0.00078 0.00032 -0.00042 -0.02263 D16 2.95158 0.00117 -0.00602 0.00089 -0.00511 2.94647 D17 -3.00456 0.00042 0.00069 0.00088 0.00158 -3.00297 D18 0.46675 0.00055 0.01224 -0.00122 0.01105 0.47780 D19 -1.48276 0.00064 -0.00243 -0.00394 -0.00628 -1.48904 D20 -0.03664 0.00055 -0.00466 0.00136 -0.00330 -0.03993 D21 -2.84851 0.00067 0.00688 -0.00075 0.00617 -2.84235 D22 1.48516 0.00076 -0.00778 -0.00346 -0.01116 1.47400 D23 2.00319 -0.00127 -0.01372 -0.00443 -0.01800 1.98519 D24 -2.15466 -0.00062 -0.00996 -0.00490 -0.01507 -2.16974 D25 -0.16483 -0.00060 -0.01821 -0.00564 -0.02397 -0.18880 D26 1.48928 0.00100 -0.00429 0.00720 0.00297 1.49225 D27 -1.96687 0.00281 -0.00065 0.00807 0.00761 -1.95926 D28 -1.31608 -0.00139 0.00773 0.00157 0.00925 -1.30683 D29 2.80768 0.00208 0.00960 -0.00040 0.00931 2.81699 D30 -0.05883 0.00054 0.01168 0.00352 0.01520 -0.04363 D31 2.16553 -0.00335 0.00341 0.00040 0.00363 2.16916 D32 0.00610 0.00012 0.00528 -0.00158 0.00369 0.00979 D33 -2.86040 -0.00142 0.00736 0.00235 0.00957 -2.85083 D34 1.93141 -0.00194 -0.00382 0.00487 0.00087 1.93229 D35 -1.46679 -0.00041 -0.00685 0.00180 -0.00514 -1.47193 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.045695 0.001800 NO RMS Displacement 0.014554 0.001200 NO Predicted change in Energy=-6.276740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303985 0.623703 -0.210362 2 1 0 0.913345 1.559562 -0.593794 3 1 0 2.383074 0.622058 -0.119646 4 6 0 0.582902 -0.527720 -0.180034 5 1 0 1.075674 -1.489967 -0.037206 6 6 0 -0.851115 -0.510372 -0.111127 7 1 0 -1.354778 -1.461889 0.057541 8 6 0 -1.538451 0.662179 -0.051369 9 1 0 -2.605993 0.690087 0.127550 10 1 0 -1.158827 1.590071 -0.467955 11 6 0 -0.716388 1.441402 1.792937 12 1 0 -1.332226 2.315869 1.617118 13 1 0 -1.220754 0.647345 2.328046 14 6 0 0.639886 1.486469 1.701339 15 1 0 1.269419 0.729862 2.149320 16 1 0 1.159454 2.389689 1.409604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084183 0.000000 3 H 1.082897 1.806608 0.000000 4 C 1.358917 2.153401 2.136881 0.000000 5 H 2.133004 3.104153 2.485305 1.090478 0.000000 6 C 2.437300 2.762411 3.426726 1.435776 2.162773 7 H 3.389762 3.833769 4.283196 2.164189 2.432460 8 C 2.847139 2.666612 3.922324 2.435683 3.386086 9 H 3.925114 3.696223 4.995651 3.427347 4.281875 10 H 2.658132 2.076214 3.688283 2.757092 3.829513 11 C 2.960362 2.892486 3.733090 3.075420 3.892792 12 H 3.626668 3.240791 4.437207 3.870849 4.797829 13 H 3.580276 3.731443 4.356537 3.305210 3.928880 14 C 2.199998 2.312522 2.664939 2.756768 3.474424 15 H 2.362322 2.887883 2.529834 2.734723 3.121870 16 H 2.400809 2.182494 2.638251 3.372037 4.141497 6 7 8 9 10 6 C 0.000000 7 H 1.089730 0.000000 8 C 1.360469 2.134775 0.000000 9 H 2.139547 2.490269 1.082792 0.000000 10 H 2.152643 3.103064 1.085652 1.805239 0.000000 11 C 2.730024 3.442127 2.164356 2.628420 2.308568 12 H 3.347527 4.087083 2.358192 2.546460 2.214584 13 H 2.725162 3.101939 2.400577 2.600557 2.951303 14 C 3.081476 3.920915 2.914891 3.694153 2.819918 15 H 3.338333 4.008207 3.568157 4.371265 3.672393 16 H 3.842572 4.794172 3.520996 4.325609 3.088534 11 12 13 14 15 11 C 0.000000 12 H 1.083910 0.000000 13 H 1.082245 1.817090 0.000000 14 C 1.360110 2.141080 2.135151 0.000000 15 H 2.139329 3.093092 2.497942 1.081414 0.000000 16 H 2.136580 2.501396 3.089447 1.082065 1.820522 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 0.563981 -1.389358 0.499086 2 1 0 0.145245 -1.059657 1.443232 3 1 0 0.563610 -2.466768 0.390216 4 6 0 1.319554 -0.590986 -0.299893 5 1 0 1.931617 -1.017881 -1.095054 6 6 0 1.176432 0.837496 -0.279665 7 1 0 1.705441 1.403544 -1.045988 8 6 0 0.261674 1.441557 0.526067 9 1 0 0.054991 2.502424 0.460637 10 1 0 -0.083852 1.003828 1.457542 11 6 0 -1.537960 0.545787 -0.276025 12 1 0 -2.071586 1.101894 0.486110 13 1 0 -1.377827 1.097309 -1.193322 14 6 0 -1.427759 -0.809177 -0.233276 15 1 0 -1.167933 -1.390318 -1.107473 16 1 0 -1.835240 -1.386293 0.586335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3550462 3.7976219 2.4164066 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7735508288 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000415 0.000100 Ang= 0.05 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) = 0.110107842705 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0052 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 0.006382715 -0.006597812 -0.016214782 2 1 -0.000539138 -0.000007482 -0.000186071 3 1 -0.000420781 0.000035726 0.000459914 4 6 -0.000247840 -0.000304507 0.000520159 5 1 -0.000118005 -0.000033014 -0.000336265 6 6 0.000136423 0.000098954 0.000142649 7 1 0.000084691 -0.000088464 0.000114500 8 6 -0.008012158 -0.006364576 -0.017108754 9 1 0.000348471 -0.000374246 0.000845082 10 1 0.000381218 -0.000124345 -0.000026277 11 6 0.007104386 0.007885407 0.016465816 12 1 0.000242039 -0.000323205 -0.000144636 13 1 -0.000569058 -0.000673376 -0.000271304 14 6 -0.005621623 0.007005275 0.014711806 15 1 0.000307886 -0.000119279 0.000708728 16 1 0.000540775 -0.000015056 0.000319435 ------------------------------------------------------------------- Cartesian Forces: Max 0.017108754 RMS 0.005458199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013379092 RMS 0.002282834 Search for a local minimum. Step number 12 out of a maximum of 93 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 8 9 10 11 12 DE= -9.76D-05 DEPred=-6.28D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.0363D+00 3.0715D-01 Trust test= 1.55D+00 RLast= 1.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00571 0.01258 0.01955 0.02164 0.02455 Eigenvalues --- 0.02601 0.02949 0.03517 0.03613 0.04002 Eigenvalues --- 0.05064 0.05559 0.06622 0.07743 0.09544 Eigenvalues --- 0.09656 0.11002 0.12054 0.12744 0.13010 Eigenvalues --- 0.13766 0.14624 0.15713 0.15808 0.16203 Eigenvalues --- 0.19628 0.30687 0.32081 0.33437 0.34398 Eigenvalues --- 0.34492 0.35782 0.35876 0.35947 0.36042 Eigenvalues --- 0.36873 0.40104 0.54720 0.55879 0.71497 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.69585222D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97420 -1.08226 -0.33605 0.59076 -0.14664 Iteration 1 RMS(Cart)= 0.01346040 RMS(Int)= 0.00011641 Iteration 2 RMS(Cart)= 0.00014517 RMS(Int)= 0.00005092 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005092 Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00001100 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001169 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04881 0.00086 0.00195 -0.00044 0.00155 2.05036 R2 2.04638 -0.00038 -0.00019 -0.00074 -0.00094 2.04544 R3 2.56798 0.00127 0.00052 0.00029 0.00080 2.56878 R4 4.15739 0.00971 0.00000 0.00000 0.00000 4.15739 R5 4.46414 0.00399 0.00870 0.00858 0.01740 4.48154 R6 4.37003 0.00415 0.01665 0.00824 0.02496 4.39499 R7 5.45731 -0.00038 0.02479 0.01481 0.03955 5.49686 R8 2.06071 -0.00007 -0.00013 -0.00025 -0.00038 2.06033 R9 2.71322 0.00101 0.00094 -0.00129 -0.00035 2.71288 R10 2.05929 0.00006 0.00023 -0.00013 0.00009 2.05938 R11 2.57091 0.00034 0.00059 -0.00027 0.00034 2.57125 R12 2.04618 -0.00021 -0.00012 -0.00038 -0.00050 2.04568 R13 2.05159 0.00004 0.00020 -0.00006 0.00014 2.05173 R14 4.09004 0.01338 0.00000 0.00000 0.00000 4.09004 R15 4.53643 0.00429 -0.02270 -0.00571 -0.02839 4.50804 R16 2.04829 -0.00037 0.00086 -0.00120 -0.00034 2.04795 R17 2.04515 0.00026 0.00194 0.00017 0.00210 2.04724 R18 2.57024 -0.00073 -0.00048 0.00071 0.00023 2.57046 R19 2.04358 0.00042 0.00010 0.00036 0.00048 2.04405 R20 2.04481 0.00016 0.00150 -0.00040 0.00110 2.04591 A1 1.97140 0.00013 0.00029 0.00117 0.00158 1.97299 A2 2.15088 0.00064 -0.00247 -0.00142 -0.00387 2.14701 A3 2.12423 -0.00026 0.00142 0.00037 0.00185 2.12607 A4 1.50171 0.00037 0.00174 -0.00067 0.00112 1.50283 A5 1.57882 0.00065 -0.00830 -0.00371 -0.01196 1.56686 A6 1.22847 0.00292 -0.00740 -0.00356 -0.01099 1.21748 A7 2.10692 -0.00070 0.00128 0.00001 0.00134 2.10826 A8 2.11860 0.00125 -0.00169 0.00089 -0.00087 2.11773 A9 2.04396 -0.00059 -0.00032 -0.00016 -0.00045 2.04352 A10 2.04710 -0.00066 -0.00101 -0.00042 -0.00142 2.04569 A11 2.11428 0.00070 0.00009 0.00034 0.00037 2.11466 A12 2.10860 -0.00001 0.00018 -0.00005 0.00013 2.10873 A13 2.12654 0.00045 0.00128 -0.00102 0.00028 2.12683 A14 2.14494 -0.00092 -0.00128 -0.00031 -0.00162 2.14331 A15 1.54214 0.00109 0.00560 -0.00052 0.00512 1.54726 A16 1.96722 0.00052 -0.00044 0.00319 0.00283 1.97005 A17 1.53764 -0.00028 -0.01414 -0.00393 -0.01801 1.51963 A18 1.91701 -0.00093 0.00901 -0.00176 0.00727 1.92428 A19 1.99035 0.00009 0.00113 -0.00010 0.00104 1.99139 A20 2.12811 0.00024 -0.00213 0.00076 -0.00137 2.12674 A21 2.12038 0.00018 0.00156 0.00100 0.00255 2.12293 A22 1.12304 0.00467 0.00994 0.00250 0.01235 1.13539 A23 1.75769 -0.00007 -0.01007 -0.00574 -0.01584 1.74185 A24 1.21243 0.00153 0.01086 0.00037 0.01137 1.22380 A25 2.12871 0.00107 0.00284 -0.00174 0.00114 2.12985 A26 2.12307 0.00023 -0.00088 0.00309 0.00225 2.12532 A27 2.00003 -0.00091 -0.00362 -0.00063 -0.00435 1.99568 A28 1.18766 0.00301 -0.00381 -0.00376 -0.00763 1.18003 D1 -1.76284 0.00097 0.00120 0.00117 0.00228 -1.76056 D2 1.66269 -0.00088 0.00304 0.00063 0.00353 1.66622 D3 2.86058 0.00211 -0.00281 -0.00393 -0.00671 2.85387 D4 -0.46322 0.00178 -0.00758 0.00095 -0.00663 -0.46985 D5 0.02706 0.00002 -0.00055 -0.00462 -0.00519 0.02187 D6 2.98644 -0.00030 -0.00531 0.00027 -0.00511 2.98133 D7 -1.46748 -0.00083 0.00257 -0.00152 0.00100 -1.46647 D8 1.49191 -0.00115 -0.00219 0.00337 0.00109 1.49299 D9 2.26230 -0.00008 -0.01459 -0.00438 -0.01906 2.24324 D10 -1.89581 -0.00041 -0.01263 -0.00370 -0.01630 -1.91211 D11 -1.98115 0.00029 -0.01739 -0.00241 -0.01978 -2.00093 D12 2.20843 0.00002 -0.01979 -0.00756 -0.02720 2.18122 D13 -2.98831 0.00128 0.01192 -0.00125 0.01068 -2.97764 D14 -0.01921 0.00144 0.00701 -0.00214 0.00487 -0.01434 D15 -0.02263 0.00094 0.00748 0.00348 0.01094 -0.01169 D16 2.94647 0.00111 0.00257 0.00259 0.00513 2.95160 D17 -3.00297 0.00053 0.00607 0.00592 0.01201 -2.99096 D18 0.47780 0.00025 0.00746 -0.00154 0.00592 0.48372 D19 -1.48904 0.00086 -0.00711 0.00103 -0.00605 -1.49509 D20 -0.03993 0.00065 0.00088 0.00496 0.00584 -0.03409 D21 -2.84235 0.00037 0.00228 -0.00250 -0.00025 -2.84259 D22 1.47400 0.00097 -0.01230 0.00007 -0.01222 1.46178 D23 1.98519 -0.00118 -0.01173 -0.00452 -0.01624 1.96895 D24 -2.16974 -0.00077 -0.01002 -0.00530 -0.01526 -2.18500 D25 -0.18880 -0.00043 -0.01456 -0.00359 -0.01825 -0.20705 D26 1.49225 0.00075 0.00402 -0.00949 -0.00546 1.48680 D27 -1.95926 0.00250 0.00560 -0.00375 0.00191 -1.95735 D28 -1.30683 -0.00138 0.00463 0.00770 0.01230 -1.29453 D29 2.81699 0.00200 0.00356 0.00782 0.01145 2.82845 D30 -0.04363 0.00038 0.01155 0.00477 0.01630 -0.02733 D31 2.16916 -0.00323 0.00227 0.00165 0.00387 2.17302 D32 0.00979 0.00014 0.00121 0.00177 0.00302 0.01281 D33 -2.85083 -0.00147 0.00920 -0.00128 0.00786 -2.84297 D34 1.93229 -0.00184 0.00152 -0.00248 -0.00102 1.93127 D35 -1.47193 -0.00018 -0.00562 0.00095 -0.00461 -1.47654 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.040202 0.001800 NO RMS Displacement 0.013482 0.001200 NO Predicted change in Energy=-3.463344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300732 0.631072 -0.213581 2 1 0 0.902820 1.562865 -0.601730 3 1 0 2.379219 0.636515 -0.121772 4 6 0 0.584645 -0.523923 -0.181841 5 1 0 1.080761 -1.484582 -0.041445 6 6 0 -0.849017 -0.511748 -0.108437 7 1 0 -1.346860 -1.464338 0.071397 8 6 0 -1.541163 0.658310 -0.051339 9 1 0 -2.606050 0.683407 0.141660 10 1 0 -1.167663 1.584089 -0.478231 11 6 0 -0.714947 1.447334 1.786934 12 1 0 -1.317950 2.328347 1.600725 13 1 0 -1.236385 0.657864 2.314663 14 6 0 0.642660 1.476783 1.707801 15 1 0 1.260231 0.710312 2.156276 16 1 0 1.178174 2.376043 1.430878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085003 0.000000 3 H 1.082401 1.807826 0.000000 4 C 1.359338 2.152260 2.137924 0.000000 5 H 2.134012 3.103629 2.488272 1.090278 0.000000 6 C 2.436906 2.759763 3.426396 1.435592 2.162160 7 H 3.388465 3.831203 4.281887 2.163151 2.430326 8 C 2.846652 2.663495 3.921075 2.435933 3.386233 9 H 3.923248 3.692999 4.992444 3.426782 4.280921 10 H 2.659183 2.074272 3.688540 2.757199 3.829221 11 C 2.954878 2.887254 3.724842 3.074226 3.894055 12 H 3.609701 3.220030 4.415693 3.864305 4.794681 13 H 3.581857 3.728348 4.359961 3.308369 3.938336 14 C 2.199998 2.325731 2.658763 2.752623 3.467200 15 H 2.371527 2.908812 2.539111 2.728835 3.111230 16 H 2.400872 2.206484 2.622820 3.370895 4.132995 6 7 8 9 10 6 C 0.000000 7 H 1.089778 0.000000 8 C 1.360648 2.135054 0.000000 9 H 2.139652 2.490644 1.082526 0.000000 10 H 2.151934 3.102759 1.085728 1.806779 0.000000 11 C 2.729177 3.438054 2.164357 2.620454 2.314007 12 H 3.347727 4.089516 2.359695 2.548312 2.213270 13 H 2.718356 3.090015 2.385552 2.568769 2.943276 14 C 3.078648 3.909757 2.921225 3.692744 2.840337 15 H 3.327354 3.984062 3.567083 4.359763 3.687653 16 H 3.849458 4.792964 3.541520 4.341364 3.126473 11 12 13 14 15 11 C 0.000000 12 H 1.083730 0.000000 13 H 1.083355 1.818481 0.000000 14 C 1.360230 2.140238 2.137691 0.000000 15 H 2.140314 3.094138 2.502185 1.081667 0.000000 16 H 2.138500 2.502351 3.092460 1.082649 1.818679 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 0.542838 -1.393703 0.505769 2 1 0 0.135646 -1.050845 1.451218 3 1 0 0.522053 -2.470841 0.401201 4 6 0 1.309792 -0.610364 -0.297947 5 1 0 1.915788 -1.048903 -1.091143 6 6 0 1.186394 0.819852 -0.284498 7 1 0 1.715144 1.372933 -1.060475 8 6 0 0.284273 1.441132 0.522690 9 1 0 0.083975 2.502150 0.445336 10 1 0 -0.057433 1.014399 1.460742 11 6 0 -1.530777 0.564803 -0.266032 12 1 0 -2.052716 1.114889 0.508214 13 1 0 -1.363266 1.130858 -1.174426 14 6 0 -1.436290 -0.791949 -0.243189 15 1 0 -1.179260 -1.364052 -1.124458 16 1 0 -1.857307 -1.379218 0.563030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3517913 3.8014901 2.4189693 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7812461839 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000383 -0.000361 0.006764 Ang= 0.78 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) = 0.110044829131 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0052 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 0.005816709 -0.006346856 -0.016075757 2 1 -0.000298148 -0.000110947 0.000398290 3 1 -0.000269955 -0.000048199 0.000297536 4 6 -0.000137031 -0.000181469 0.000222385 5 1 0.000006164 -0.000018953 -0.000186895 6 6 0.000120455 0.000021127 0.000281528 7 1 -0.000014989 -0.000083820 -0.000027151 8 6 -0.007690534 -0.006530983 -0.016810820 9 1 0.000163371 -0.000358151 0.000397646 10 1 0.000314125 -0.000090179 0.000145185 11 6 0.006989367 0.007473396 0.016239347 12 1 0.000205915 -0.000183605 0.000137015 13 1 -0.000034467 -0.000109343 -0.000146395 14 6 -0.005409057 0.006975499 0.014390656 15 1 0.000075761 -0.000148573 0.000647348 16 1 0.000162315 -0.000258941 0.000090082 ------------------------------------------------------------------- Cartesian Forces: Max 0.016810820 RMS 0.005346641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013262138 RMS 0.002255640 Search for a local minimum. Step number 13 out of a maximum of 93 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 8 9 10 11 12 13 DE= -6.30D-05 DEPred=-3.46D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 4.0363D+00 2.8082D-01 Trust test= 1.82D+00 RLast= 9.36D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00531 0.01104 0.01786 0.02352 0.02452 Eigenvalues --- 0.02643 0.02867 0.03515 0.03672 0.03716 Eigenvalues --- 0.05048 0.05434 0.06100 0.07655 0.09361 Eigenvalues --- 0.09761 0.11140 0.11841 0.12737 0.12942 Eigenvalues --- 0.13849 0.14554 0.15717 0.15771 0.16104 Eigenvalues --- 0.19593 0.30440 0.32171 0.32755 0.34395 Eigenvalues --- 0.34491 0.35773 0.35891 0.35952 0.36066 Eigenvalues --- 0.36422 0.40171 0.54654 0.55903 0.70941 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.85838786D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33059 0.02569 -0.88984 0.57205 -0.03849 Iteration 1 RMS(Cart)= 0.00794031 RMS(Int)= 0.00004928 Iteration 2 RMS(Cart)= 0.00004984 RMS(Int)= 0.00003236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003236 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05036 0.00065 0.00067 -0.00003 0.00067 2.05103 R2 2.04544 -0.00024 -0.00085 -0.00017 -0.00102 2.04442 R3 2.56878 0.00102 0.00021 0.00035 0.00058 2.56935 R4 4.15739 0.00961 0.00000 0.00000 0.00000 4.15739 R5 4.48154 0.00398 0.00627 0.00249 0.00877 4.49031 R6 4.39499 0.00384 0.00528 -0.00127 0.00402 4.39901 R7 5.49686 -0.00060 0.01153 0.00216 0.01366 5.51052 R8 2.06033 0.00000 -0.00020 0.00004 -0.00016 2.06016 R9 2.71288 0.00100 -0.00104 0.00100 -0.00005 2.71283 R10 2.05938 0.00008 0.00020 0.00007 0.00026 2.05965 R11 2.57125 0.00035 0.00020 0.00026 0.00043 2.57168 R12 2.04568 -0.00010 -0.00046 0.00006 -0.00040 2.04528 R13 2.05173 -0.00003 0.00011 -0.00018 -0.00007 2.05166 R14 4.09004 0.01326 0.00000 0.00000 0.00000 4.09004 R15 4.50804 0.00456 -0.00830 -0.00571 -0.01399 4.49405 R16 2.04795 -0.00029 -0.00049 -0.00050 -0.00099 2.04697 R17 2.04724 -0.00026 0.00189 -0.00082 0.00104 2.04828 R18 2.57046 -0.00105 0.00046 -0.00059 -0.00011 2.57035 R19 2.04405 0.00043 0.00045 0.00048 0.00096 2.04501 R20 2.04591 -0.00016 0.00070 -0.00090 -0.00020 2.04571 A1 1.97299 0.00012 0.00168 0.00090 0.00264 1.97563 A2 2.14701 0.00073 -0.00233 -0.00011 -0.00239 2.14463 A3 2.12607 -0.00037 0.00133 -0.00038 0.00093 2.12700 A4 1.50283 0.00047 -0.00157 0.00191 0.00037 1.50320 A5 1.56686 0.00068 -0.00382 -0.00298 -0.00677 1.56009 A6 1.21748 0.00301 -0.00233 0.00056 -0.00179 1.21569 A7 2.10826 -0.00077 0.00166 -0.00081 0.00086 2.10912 A8 2.11773 0.00117 -0.00164 0.00046 -0.00118 2.11655 A9 2.04352 -0.00045 0.00004 0.00032 0.00036 2.04388 A10 2.04569 -0.00052 -0.00082 0.00031 -0.00048 2.04521 A11 2.11466 0.00061 -0.00024 0.00055 0.00027 2.11493 A12 2.10873 -0.00005 0.00082 -0.00056 0.00028 2.10901 A13 2.12683 0.00037 -0.00055 -0.00132 -0.00186 2.12496 A14 2.14331 -0.00080 -0.00126 -0.00012 -0.00140 2.14192 A15 1.54726 0.00121 0.00147 0.00284 0.00436 1.55162 A16 1.97005 0.00042 0.00279 0.00161 0.00441 1.97447 A17 1.51963 0.00004 -0.00938 -0.00149 -0.01088 1.50875 A18 1.92428 -0.00118 0.00414 -0.00241 0.00177 1.92606 A19 1.99139 0.00007 0.00125 0.00023 0.00151 1.99290 A20 2.12674 0.00027 -0.00004 0.00007 0.00003 2.12677 A21 2.12293 0.00011 -0.00021 -0.00103 -0.00129 2.12165 A22 1.13539 0.00450 0.00361 0.00251 0.00607 1.14146 A23 1.74185 0.00014 -0.00516 -0.00111 -0.00628 1.73557 A24 1.22380 0.00131 0.00465 0.00048 0.00523 1.22903 A25 2.12985 0.00094 0.00061 -0.00126 -0.00060 2.12924 A26 2.12532 0.00014 0.00209 0.00054 0.00263 2.12795 A27 1.99568 -0.00068 -0.00346 0.00050 -0.00301 1.99267 A28 1.18003 0.00296 -0.00276 -0.00110 -0.00387 1.17616 D1 -1.76056 0.00089 0.00414 0.00016 0.00425 -1.75632 D2 1.66622 -0.00085 0.00090 -0.00133 -0.00047 1.66576 D3 2.85387 0.00210 -0.00280 0.00015 -0.00265 2.85122 D4 -0.46985 0.00176 -0.00223 -0.00006 -0.00230 -0.47215 D5 0.02187 0.00011 -0.00627 -0.00167 -0.00796 0.01390 D6 2.98133 -0.00023 -0.00571 -0.00188 -0.00761 2.97372 D7 -1.46647 -0.00088 -0.00200 -0.00208 -0.00412 -1.47059 D8 1.49299 -0.00123 -0.00144 -0.00229 -0.00376 1.48923 D9 2.24324 -0.00005 -0.00798 -0.00430 -0.01238 2.23087 D10 -1.91211 -0.00050 -0.00636 -0.00453 -0.01089 -1.92301 D11 -2.00093 0.00031 -0.00941 -0.00463 -0.01404 -2.01497 D12 2.18122 0.00022 -0.01324 -0.00556 -0.01875 2.16248 D13 -2.97764 0.00117 0.00583 -0.00014 0.00566 -2.97197 D14 -0.01434 0.00140 0.00450 0.00170 0.00616 -0.00818 D15 -0.01169 0.00079 0.00654 -0.00045 0.00606 -0.00563 D16 2.95160 0.00103 0.00521 0.00138 0.00656 2.95816 D17 -2.99096 0.00023 0.00512 -0.00044 0.00467 -2.98629 D18 0.48372 0.00019 0.00084 -0.00132 -0.00049 0.48323 D19 -1.49509 0.00100 -0.00496 -0.00032 -0.00531 -1.50040 D20 -0.03409 0.00043 0.00357 0.00155 0.00511 -0.02898 D21 -2.84259 0.00039 -0.00071 0.00067 -0.00005 -2.84265 D22 1.46178 0.00119 -0.00650 0.00167 -0.00487 1.45691 D23 1.96895 -0.00103 -0.00324 -0.00339 -0.00666 1.96229 D24 -2.18500 -0.00075 -0.00339 -0.00484 -0.00822 -2.19322 D25 -0.20705 -0.00041 -0.00347 -0.00394 -0.00744 -0.21449 D26 1.48680 0.00096 0.00063 0.00442 0.00497 1.49177 D27 -1.95735 0.00257 0.00406 0.00190 0.00589 -1.95147 D28 -1.29453 -0.00141 0.00386 -0.00079 0.00303 -1.29150 D29 2.82845 0.00184 0.00244 -0.00172 0.00070 2.82915 D30 -0.02733 0.00022 0.00630 -0.00089 0.00539 -0.02194 D31 2.17302 -0.00310 -0.00007 0.00192 0.00183 2.17485 D32 0.01281 0.00015 -0.00148 0.00099 -0.00050 0.01231 D33 -2.84297 -0.00147 0.00237 0.00182 0.00418 -2.83878 D34 1.93127 -0.00164 0.00145 0.00187 0.00334 1.93461 D35 -1.47654 -0.00003 -0.00137 0.00113 -0.00018 -1.47672 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.021934 0.001800 NO RMS Displacement 0.007942 0.001200 NO Predicted change in Energy=-1.514504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299529 0.634351 -0.216007 2 1 0 0.895998 1.564627 -0.602984 3 1 0 2.377179 0.644123 -0.121147 4 6 0 0.586613 -0.522973 -0.184636 5 1 0 1.085052 -1.482982 -0.048772 6 6 0 -0.846773 -0.513292 -0.106160 7 1 0 -1.341746 -1.466605 0.078547 8 6 0 -1.541420 0.655637 -0.050911 9 1 0 -2.604684 0.677357 0.150101 10 1 0 -1.170053 1.579999 -0.482610 11 6 0 -0.716153 1.454046 1.783733 12 1 0 -1.310662 2.339943 1.596421 13 1 0 -1.245209 0.667048 2.308690 14 6 0 0.641850 1.471860 1.709098 15 1 0 1.251035 0.698705 2.158794 16 1 0 1.188649 2.366506 1.439803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085358 0.000000 3 H 1.081861 1.809252 0.000000 4 C 1.359644 2.151467 2.138287 0.000000 5 H 2.134728 3.103355 2.489860 1.090191 0.000000 6 C 2.436342 2.757143 3.425449 1.435566 2.162300 7 H 3.387788 3.828884 4.280824 2.162932 2.430190 8 C 2.845822 2.659334 3.919245 2.436294 3.387042 9 H 3.921576 3.689059 4.989352 3.425962 4.280276 10 H 2.657849 2.069612 3.686377 2.756294 3.828259 11 C 2.955306 2.882304 3.721995 3.079007 3.902377 12 H 3.606527 3.210583 4.407496 3.868864 4.802172 13 H 3.584809 3.724012 4.361918 3.314876 3.950997 14 C 2.199998 2.327857 2.654489 2.751117 3.466645 15 H 2.376167 2.916040 2.543484 2.724999 3.108159 16 H 2.398825 2.213963 2.610703 3.369027 4.128577 6 7 8 9 10 6 C 0.000000 7 H 1.089918 0.000000 8 C 1.360876 2.135542 0.000000 9 H 2.138589 2.489318 1.082315 0.000000 10 H 2.151300 3.102608 1.085690 1.809213 0.000000 11 C 2.731150 3.439365 2.164357 2.615062 2.314779 12 H 3.354836 4.098136 2.367243 2.555489 2.218030 13 H 2.717252 3.087934 2.378148 2.551036 2.937769 14 C 3.074410 3.902298 2.920706 3.688047 2.845746 15 H 3.316588 3.967179 3.561244 4.347628 3.689900 16 H 3.850479 4.790476 3.550012 4.348095 3.142888 11 12 13 14 15 11 C 0.000000 12 H 1.083209 0.000000 13 H 1.083903 1.819392 0.000000 14 C 1.360169 2.139759 2.137341 0.000000 15 H 2.140336 3.093901 2.500942 1.082175 0.000000 16 H 2.139894 2.504355 3.093023 1.082543 1.817251 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 0.558351 -1.386374 0.508644 2 1 0 0.146719 -1.043321 1.452507 3 1 0 0.545185 -2.463107 0.404259 4 6 0 1.318273 -0.596416 -0.295791 5 1 0 1.932573 -1.029491 -1.085474 6 6 0 1.176051 0.832059 -0.286821 7 1 0 1.695685 1.389051 -1.066347 8 6 0 0.268271 1.444598 0.521087 9 1 0 0.052228 2.501730 0.436217 10 1 0 -0.064379 1.015478 1.461259 11 6 0 -1.540103 0.547551 -0.259638 12 1 0 -2.071046 1.082068 0.518650 13 1 0 -1.379283 1.123620 -1.163588 14 6 0 -1.424324 -0.807640 -0.249022 15 1 0 -1.156771 -1.367248 -1.135789 16 1 0 -1.840028 -1.411441 0.547543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3538842 3.8003204 2.4192203 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7848429110 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000103 0.000076 -0.005844 Ang= -0.67 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) = 0.110025164681 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0052 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 0.005287588 -0.006337446 -0.015705254 2 1 -0.000069235 -0.000142951 0.000483528 3 1 -0.000058253 -0.000070716 0.000015356 4 6 -0.000122507 -0.000006913 0.000192433 5 1 0.000033991 0.000018604 -0.000073534 6 6 0.000119309 -0.000044024 0.000027470 7 1 -0.000012614 0.000002953 -0.000041952 8 6 -0.007429706 -0.006865423 -0.016361507 9 1 0.000016231 -0.000143844 0.000115402 10 1 0.000126165 -0.000031647 0.000170520 11 6 0.007096607 0.006937321 0.016190324 12 1 0.000033898 -0.000116321 -0.000018197 13 1 0.000013949 0.000182727 -0.000092934 14 6 -0.004921322 0.006890422 0.014681110 15 1 -0.000088368 -0.000116257 0.000473713 16 1 -0.000025733 -0.000156483 -0.000056478 ------------------------------------------------------------------- Cartesian Forces: Max 0.016361507 RMS 0.005270623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013146545 RMS 0.002234101 Search for a local minimum. Step number 14 out of a maximum of 93 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 8 9 10 11 12 13 14 DE= -1.97D-05 DEPred=-1.51D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 4.0363D+00 1.4701D-01 Trust test= 1.30D+00 RLast= 4.90D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00496 0.01098 0.01769 0.02376 0.02491 Eigenvalues --- 0.02580 0.02884 0.03425 0.03678 0.03752 Eigenvalues --- 0.05047 0.05164 0.05845 0.07474 0.09109 Eigenvalues --- 0.09966 0.10936 0.11682 0.12300 0.12882 Eigenvalues --- 0.13855 0.14664 0.15716 0.15759 0.16200 Eigenvalues --- 0.19649 0.30341 0.32013 0.33030 0.34392 Eigenvalues --- 0.34499 0.35654 0.35885 0.35913 0.35994 Eigenvalues --- 0.36179 0.40225 0.54659 0.55983 0.70780 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.48834858D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40267 -0.30626 -0.36997 0.41105 -0.13750 Iteration 1 RMS(Cart)= 0.00294369 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001803 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05103 0.00052 0.00003 -0.00041 -0.00040 2.05063 R2 2.04442 -0.00006 -0.00051 0.00006 -0.00044 2.04398 R3 2.56935 0.00085 0.00030 -0.00021 0.00008 2.56944 R4 4.15739 0.00953 0.00000 0.00000 0.00001 4.15740 R5 4.49031 0.00397 0.00281 0.00339 0.00618 4.49648 R6 4.39901 0.00382 -0.00092 -0.00149 -0.00244 4.39657 R7 5.51052 -0.00066 0.00222 0.00173 0.00396 5.51448 R8 2.06016 -0.00001 -0.00010 0.00002 -0.00007 2.06009 R9 2.71283 0.00099 0.00027 -0.00053 -0.00027 2.71255 R10 2.05965 0.00000 0.00007 -0.00003 0.00004 2.05969 R11 2.57168 0.00030 0.00017 0.00008 0.00026 2.57194 R12 2.04528 0.00000 -0.00020 0.00011 -0.00009 2.04519 R13 2.05166 -0.00005 -0.00006 -0.00015 -0.00020 2.05145 R14 4.09004 0.01315 0.00000 0.00000 0.00000 4.09004 R15 4.49405 0.00466 -0.00270 -0.00132 -0.00407 4.48998 R16 2.04697 -0.00011 -0.00069 0.00008 -0.00061 2.04636 R17 2.04828 -0.00045 0.00038 -0.00043 -0.00004 2.04824 R18 2.57035 -0.00096 -0.00011 0.00031 0.00021 2.57056 R19 2.04501 0.00027 0.00044 0.00007 0.00051 2.04553 R20 2.04571 -0.00013 -0.00031 -0.00018 -0.00050 2.04521 A1 1.97563 0.00007 0.00123 0.00044 0.00165 1.97728 A2 2.14463 0.00071 -0.00075 0.00002 -0.00075 2.14388 A3 2.12700 -0.00034 0.00024 -0.00036 -0.00013 2.12687 A4 1.50320 0.00055 -0.00040 0.00109 0.00067 1.50387 A5 1.56009 0.00074 -0.00155 -0.00066 -0.00220 1.55789 A6 1.21569 0.00299 0.00040 0.00068 0.00109 1.21678 A7 2.10912 -0.00083 -0.00005 0.00001 -0.00005 2.10907 A8 2.11655 0.00121 0.00023 -0.00030 -0.00006 2.11649 A9 2.04388 -0.00042 0.00002 0.00042 0.00044 2.04432 A10 2.04521 -0.00044 -0.00028 0.00015 -0.00013 2.04507 A11 2.11493 0.00056 0.00052 -0.00017 0.00037 2.11530 A12 2.10901 -0.00008 -0.00018 0.00013 -0.00006 2.10895 A13 2.12496 0.00052 -0.00104 -0.00030 -0.00137 2.12359 A14 2.14192 -0.00074 -0.00047 -0.00003 -0.00046 2.14145 A15 1.55162 0.00118 0.00044 0.00162 0.00204 1.55366 A16 1.97447 0.00018 0.00237 0.00030 0.00265 1.97712 A17 1.50875 0.00023 -0.00286 -0.00062 -0.00348 1.50526 A18 1.92606 -0.00121 -0.00065 -0.00112 -0.00176 1.92429 A19 1.99290 -0.00004 0.00056 -0.00044 0.00012 1.99301 A20 2.12677 0.00027 0.00034 -0.00008 0.00025 2.12702 A21 2.12165 0.00022 -0.00093 0.00087 -0.00005 2.12160 A22 1.14146 0.00441 0.00116 0.00059 0.00177 1.14323 A23 1.73557 0.00014 -0.00147 -0.00127 -0.00273 1.73284 A24 1.22903 0.00122 0.00069 -0.00056 0.00010 1.22913 A25 2.12924 0.00087 -0.00075 -0.00066 -0.00143 2.12781 A26 2.12795 0.00007 0.00155 0.00016 0.00169 2.12965 A27 1.99267 -0.00051 -0.00091 0.00053 -0.00034 1.99233 A28 1.17616 0.00293 -0.00125 -0.00148 -0.00271 1.17345 D1 -1.75632 0.00079 0.00182 0.00001 0.00185 -1.75446 D2 1.66576 -0.00080 -0.00088 -0.00030 -0.00113 1.66463 D3 2.85122 0.00207 -0.00102 0.00054 -0.00050 2.85072 D4 -0.47215 0.00177 0.00028 0.00143 0.00170 -0.47044 D5 0.01390 0.00026 -0.00409 0.00008 -0.00400 0.00990 D6 2.97372 -0.00003 -0.00278 0.00096 -0.00179 2.97193 D7 -1.47059 -0.00087 -0.00262 -0.00082 -0.00342 -1.47401 D8 1.48923 -0.00117 -0.00131 0.00007 -0.00122 1.48801 D9 2.23087 0.00000 -0.00267 -0.00152 -0.00417 2.22669 D10 -1.92301 -0.00044 -0.00226 -0.00189 -0.00415 -1.92715 D11 -2.01497 0.00045 -0.00273 -0.00152 -0.00425 -2.01922 D12 2.16248 0.00044 -0.00478 -0.00209 -0.00691 2.15557 D13 -2.97197 0.00110 0.00128 -0.00097 0.00030 -2.97168 D14 -0.00818 0.00131 0.00167 -0.00028 0.00138 -0.00681 D15 -0.00563 0.00077 0.00253 -0.00016 0.00237 -0.00326 D16 2.95816 0.00097 0.00292 0.00053 0.00346 2.96161 D17 -2.98629 0.00009 0.00230 -0.00031 0.00198 -2.98431 D18 0.48323 0.00021 -0.00134 -0.00026 -0.00160 0.48163 D19 -1.50040 0.00107 -0.00073 -0.00001 -0.00075 -1.50115 D20 -0.02898 0.00028 0.00269 0.00041 0.00310 -0.02588 D21 -2.84265 0.00040 -0.00095 0.00046 -0.00048 -2.84313 D22 1.45691 0.00125 -0.00034 0.00071 0.00037 1.45728 D23 1.96229 -0.00108 -0.00166 -0.00178 -0.00344 1.95885 D24 -2.19322 -0.00067 -0.00260 -0.00219 -0.00478 -2.19800 D25 -0.21449 -0.00050 -0.00126 -0.00220 -0.00341 -0.21790 D26 1.49177 0.00076 0.00032 -0.00096 -0.00064 1.49114 D27 -1.95147 0.00240 0.00033 0.00023 0.00054 -1.95092 D28 -1.29150 -0.00134 0.00086 0.00240 0.00329 -1.28820 D29 2.82915 0.00192 0.00015 0.00119 0.00132 2.83047 D30 -0.02194 0.00018 0.00075 0.00098 0.00173 -0.02021 D31 2.17485 -0.00305 0.00083 0.00116 0.00205 2.17690 D32 0.01231 0.00021 0.00012 -0.00005 0.00008 0.01239 D33 -2.83878 -0.00153 0.00072 -0.00026 0.00049 -2.83829 D34 1.93461 -0.00171 0.00064 0.00048 0.00115 1.93575 D35 -1.47672 -0.00003 0.00047 0.00064 0.00110 -1.47562 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.008408 0.001800 NO RMS Displacement 0.002943 0.001200 NO Predicted change in Energy=-3.856454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299174 0.635480 -0.216592 2 1 0 0.893481 1.565514 -0.601293 3 1 0 2.376523 0.645959 -0.121070 4 6 0 0.587095 -0.522413 -0.185306 5 1 0 1.086580 -1.482268 -0.052540 6 6 0 -0.846081 -0.513727 -0.105540 7 1 0 -1.340124 -1.467521 0.079307 8 6 0 -1.542038 0.654592 -0.050511 9 1 0 -2.604762 0.673923 0.153328 10 1 0 -1.171049 1.579047 -0.482066 11 6 0 -0.716147 1.456491 1.782328 12 1 0 -1.308192 2.343079 1.592374 13 1 0 -1.247967 0.671300 2.307158 14 6 0 0.642121 1.470734 1.709710 15 1 0 1.247496 0.695444 2.161526 16 1 0 1.193099 2.362715 1.441148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085148 0.000000 3 H 1.081626 1.809864 0.000000 4 C 1.359688 2.150897 2.138053 0.000000 5 H 2.134705 3.102805 2.489579 1.090153 0.000000 6 C 2.436211 2.755919 3.424951 1.435420 2.162419 7 H 3.387634 3.827730 4.280235 2.162735 2.430328 8 C 2.846126 2.657987 3.919205 2.436538 3.387596 9 H 3.921611 3.688102 4.988915 3.425470 4.279900 10 H 2.657592 2.068015 3.685951 2.755953 3.827928 11 C 2.954871 2.878271 3.720819 3.079949 3.905492 12 H 3.603694 3.203771 4.403775 3.868243 4.803536 13 H 3.585878 3.720821 4.362781 3.317345 3.956784 14 C 2.200002 2.326564 2.653330 2.750772 3.467462 15 H 2.379435 2.918136 2.547037 2.725239 3.109729 16 H 2.396393 2.212887 2.605431 3.366981 4.126300 6 7 8 9 10 6 C 0.000000 7 H 1.089941 0.000000 8 C 1.361012 2.135647 0.000000 9 H 2.137869 2.488086 1.082269 0.000000 10 H 2.151065 3.102468 1.085582 1.810665 0.000000 11 C 2.731792 3.440854 2.164356 2.613986 2.312885 12 H 3.355265 4.100130 2.367434 2.556957 2.214916 13 H 2.717888 3.089720 2.375997 2.545561 2.934228 14 C 3.073754 3.901391 2.921475 3.687747 2.846612 15 H 3.314324 3.963563 3.560376 4.344331 3.690351 16 H 3.850249 4.789837 3.552986 4.351350 3.146758 11 12 13 14 15 11 C 0.000000 12 H 1.082885 0.000000 13 H 1.083883 1.819173 0.000000 14 C 1.360282 2.139737 2.137398 0.000000 15 H 2.139830 3.093570 2.499825 1.082447 0.000000 16 H 2.140763 2.505935 3.093487 1.082281 1.817057 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 0.558268 -1.385937 0.509605 2 1 0 0.144759 -1.040995 1.451715 3 1 0 0.544464 -2.462413 0.405095 4 6 0 1.318658 -0.596430 -0.294905 5 1 0 1.935401 -1.030227 -1.082231 6 6 0 1.175821 0.831846 -0.287385 7 1 0 1.695772 1.388212 -1.067179 8 6 0 0.268178 1.445347 0.520177 9 1 0 0.051583 2.502023 0.431699 10 1 0 -0.064759 1.016361 1.460184 11 6 0 -1.540918 0.547032 -0.257409 12 1 0 -2.070706 1.078800 0.523096 13 1 0 -1.381401 1.125916 -1.159767 14 6 0 -1.423600 -0.808166 -0.250912 15 1 0 -1.155853 -1.363639 -1.140548 16 1 0 -1.837702 -1.416201 0.542905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3542750 3.8004296 2.4189932 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7888413071 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000061 -0.000131 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) = 0.110018887615 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0052 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 0.005119940 -0.006457674 -0.015447369 2 1 0.000000192 -0.000024986 0.000364771 3 1 0.000050116 -0.000034339 -0.000092606 4 6 0.000001260 -0.000008850 0.000028957 5 1 0.000020359 0.000006689 0.000014271 6 6 -0.000030168 -0.000006200 -0.000070473 7 1 -0.000016216 0.000015679 -0.000016264 8 6 -0.007246286 -0.007175551 -0.016160198 9 1 -0.000027638 -0.000001765 -0.000018069 10 1 0.000002595 0.000005368 0.000077879 11 6 0.007336755 0.006896200 0.016185053 12 1 -0.000029170 0.000029239 -0.000012842 13 1 0.000031383 0.000190427 -0.000024189 14 6 -0.005048208 0.006644699 0.014860249 15 1 -0.000089848 -0.000052690 0.000360642 16 1 -0.000075067 -0.000026247 -0.000049811 ------------------------------------------------------------------- Cartesian Forces: Max 0.016185053 RMS 0.005255635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013228190 RMS 0.002244751 Search for a local minimum. Step number 15 out of a maximum of 93 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 8 9 10 11 12 13 14 15 DE= -6.28D-06 DEPred=-3.86D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 4.0363D+00 5.8972D-02 Trust test= 1.63D+00 RLast= 1.97D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00490 0.01042 0.01812 0.02216 0.02456 Eigenvalues --- 0.02565 0.02989 0.03106 0.03697 0.03836 Eigenvalues --- 0.04596 0.05041 0.05825 0.07323 0.08169 Eigenvalues --- 0.09714 0.10209 0.12041 0.12427 0.13010 Eigenvalues --- 0.13798 0.14600 0.15729 0.15765 0.16159 Eigenvalues --- 0.19505 0.30461 0.31658 0.32807 0.34397 Eigenvalues --- 0.34497 0.35793 0.35877 0.35918 0.36006 Eigenvalues --- 0.36285 0.40403 0.54748 0.56045 0.71016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.43467807D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35144 -1.47809 -0.06369 0.33569 -0.14535 Iteration 1 RMS(Cart)= 0.00338487 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001516 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05063 0.00061 -0.00065 0.00014 -0.00050 2.05013 R2 2.04398 0.00004 -0.00016 0.00011 -0.00004 2.04393 R3 2.56944 0.00087 -0.00010 0.00030 0.00020 2.56964 R4 4.15740 0.00956 0.00001 0.00000 -0.00001 4.15740 R5 4.49648 0.00391 0.00580 0.00279 0.00863 4.50511 R6 4.39657 0.00390 -0.00363 -0.00226 -0.00587 4.39070 R7 5.51448 -0.00067 0.00247 0.00042 0.00287 5.51735 R8 2.06009 0.00001 0.00001 -0.00001 0.00000 2.06009 R9 2.71255 0.00109 -0.00038 0.00034 -0.00004 2.71251 R10 2.05969 -0.00001 0.00000 -0.00001 -0.00001 2.05968 R11 2.57194 0.00022 0.00023 -0.00019 0.00004 2.57198 R12 2.04519 0.00002 0.00009 -0.00003 0.00006 2.04525 R13 2.05145 -0.00003 -0.00027 0.00002 -0.00025 2.05120 R14 4.09004 0.01323 0.00000 0.00000 0.00000 4.09004 R15 4.48998 0.00470 -0.00326 -0.00008 -0.00330 4.48668 R16 2.04636 0.00004 -0.00034 0.00023 -0.00011 2.04625 R17 2.04824 -0.00043 -0.00069 0.00010 -0.00060 2.04764 R18 2.57056 -0.00112 0.00025 -0.00025 -0.00001 2.57055 R19 2.04553 0.00020 0.00040 0.00002 0.00043 2.04595 R20 2.04521 -0.00005 -0.00067 0.00015 -0.00052 2.04470 A1 1.97728 -0.00001 0.00130 -0.00017 0.00112 1.97840 A2 2.14388 0.00074 -0.00019 0.00036 0.00016 2.14404 A3 2.12687 -0.00031 -0.00056 -0.00003 -0.00059 2.12628 A4 1.50387 0.00058 0.00169 0.00080 0.00251 1.50638 A5 1.55789 0.00075 -0.00187 0.00007 -0.00182 1.55607 A6 1.21678 0.00296 0.00162 0.00098 0.00259 1.21937 A7 2.10907 -0.00080 -0.00028 -0.00004 -0.00032 2.10875 A8 2.11649 0.00119 -0.00011 0.00031 0.00019 2.11668 A9 2.04432 -0.00043 0.00066 -0.00031 0.00036 2.04468 A10 2.04507 -0.00042 0.00021 0.00000 0.00022 2.04529 A11 2.11530 0.00053 0.00014 0.00005 0.00018 2.11548 A12 2.10895 -0.00008 -0.00006 -0.00016 -0.00021 2.10874 A13 2.12359 0.00061 -0.00127 0.00031 -0.00093 2.12266 A14 2.14145 -0.00072 -0.00016 -0.00008 -0.00026 2.14119 A15 1.55366 0.00118 0.00283 0.00087 0.00370 1.55737 A16 1.97712 0.00004 0.00177 -0.00026 0.00151 1.97863 A17 1.50526 0.00030 -0.00169 -0.00067 -0.00235 1.50292 A18 1.92429 -0.00116 -0.00281 -0.00013 -0.00296 1.92134 A19 1.99301 -0.00004 -0.00034 0.00005 -0.00029 1.99273 A20 2.12702 0.00024 0.00014 -0.00028 -0.00014 2.12688 A21 2.12160 0.00024 0.00041 -0.00006 0.00035 2.12195 A22 1.14323 0.00443 0.00143 0.00004 0.00145 1.14468 A23 1.73284 0.00014 -0.00201 -0.00066 -0.00269 1.73015 A24 1.22913 0.00122 -0.00089 -0.00015 -0.00104 1.22809 A25 2.12781 0.00094 -0.00167 0.00008 -0.00158 2.12623 A26 2.12965 -0.00002 0.00100 -0.00040 0.00060 2.13025 A27 1.99233 -0.00050 0.00067 0.00004 0.00071 1.99304 A28 1.17345 0.00297 -0.00254 -0.00122 -0.00379 1.16966 D1 -1.75446 0.00075 0.00078 -0.00010 0.00067 -1.75379 D2 1.66463 -0.00080 -0.00122 -0.00069 -0.00194 1.66268 D3 2.85072 0.00209 0.00050 0.00116 0.00167 2.85239 D4 -0.47044 0.00175 0.00236 0.00092 0.00328 -0.46717 D5 0.00990 0.00034 -0.00196 0.00053 -0.00144 0.00847 D6 2.97193 0.00001 -0.00010 0.00029 0.00017 2.97210 D7 -1.47401 -0.00084 -0.00282 -0.00046 -0.00329 -1.47731 D8 1.48801 -0.00117 -0.00096 -0.00070 -0.00169 1.48632 D9 2.22669 0.00000 -0.00355 -0.00014 -0.00368 2.22301 D10 -1.92715 -0.00041 -0.00403 -0.00023 -0.00426 -1.93141 D11 -2.01922 0.00045 -0.00357 -0.00036 -0.00392 -2.02314 D12 2.15557 0.00055 -0.00530 -0.00015 -0.00545 2.15012 D13 -2.97168 0.00113 -0.00140 0.00132 -0.00007 -2.97175 D14 -0.00681 0.00132 0.00042 0.00064 0.00107 -0.00574 D15 -0.00326 0.00076 0.00030 0.00111 0.00141 -0.00185 D16 2.96161 0.00096 0.00212 0.00043 0.00255 2.96416 D17 -2.98431 0.00003 0.00003 0.00043 0.00047 -2.98383 D18 0.48163 0.00029 -0.00162 0.00059 -0.00103 0.48060 D19 -1.50115 0.00107 -0.00010 0.00016 0.00007 -1.50108 D20 -0.02588 0.00020 0.00195 -0.00026 0.00170 -0.02418 D21 -2.84313 0.00046 0.00030 -0.00010 0.00019 -2.84294 D22 1.45728 0.00124 0.00182 -0.00053 0.00130 1.45857 D23 1.95885 -0.00107 -0.00332 -0.00136 -0.00468 1.95417 D24 -2.19800 -0.00059 -0.00470 -0.00108 -0.00580 -2.20381 D25 -0.21790 -0.00053 -0.00368 -0.00162 -0.00532 -0.22322 D26 1.49114 0.00080 -0.00002 0.00021 0.00021 1.49135 D27 -1.95092 0.00240 0.00073 -0.00084 -0.00007 -1.95099 D28 -1.28820 -0.00135 0.00307 0.00095 0.00400 -1.28420 D29 2.83047 0.00190 0.00087 -0.00077 0.00013 2.83060 D30 -0.02021 0.00018 0.00076 0.00038 0.00114 -0.01907 D31 2.17690 -0.00302 0.00233 0.00202 0.00432 2.18122 D32 0.01239 0.00022 0.00013 0.00031 0.00044 0.01283 D33 -2.83829 -0.00149 0.00003 0.00145 0.00145 -2.83684 D34 1.93575 -0.00170 0.00145 0.00053 0.00193 1.93769 D35 -1.47562 -0.00006 0.00164 -0.00060 0.00101 -1.47460 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011353 0.001800 NO RMS Displacement 0.003386 0.001200 NO Predicted change in Energy=-2.676838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298876 0.636586 -0.217126 2 1 0 0.891377 1.567284 -0.597547 3 1 0 2.376298 0.647122 -0.122716 4 6 0 0.587639 -0.521965 -0.186455 5 1 0 1.088415 -1.481559 -0.056706 6 6 0 -0.845449 -0.514717 -0.105326 7 1 0 -1.338634 -1.469080 0.078842 8 6 0 -1.542739 0.652796 -0.049554 9 1 0 -2.605242 0.669887 0.155798 10 1 0 -1.172639 1.577682 -0.480616 11 6 0 -0.715895 1.459225 1.780866 12 1 0 -1.304913 2.347115 1.587919 13 1 0 -1.251007 0.677308 2.306576 14 6 0 0.642521 1.469392 1.710471 15 1 0 1.243612 0.692381 2.165580 16 1 0 1.196984 2.358892 1.441956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084884 0.000000 3 H 1.081603 1.810291 0.000000 4 C 1.359794 2.150864 2.137786 0.000000 5 H 2.134611 3.102704 2.488831 1.090152 0.000000 6 C 2.436417 2.755644 3.424884 1.435401 2.162632 7 H 3.387903 3.827527 4.280147 2.162854 2.430863 8 C 2.846598 2.657350 3.919725 2.436661 3.387993 9 H 3.922030 3.687709 4.989372 3.425221 4.279834 10 H 2.657720 2.067352 3.686325 2.755654 3.827665 11 C 2.954321 2.872603 3.720860 3.081342 3.909017 12 H 3.600529 3.195009 4.400859 3.868045 4.805367 13 H 3.587845 3.716961 4.365744 3.321759 3.964682 14 C 2.199999 2.323458 2.653806 2.750789 3.468406 15 H 2.384000 2.919656 2.553689 2.727088 3.112660 16 H 2.393590 2.208983 2.601756 3.364871 4.123934 6 7 8 9 10 6 C 0.000000 7 H 1.089935 0.000000 8 C 1.361033 2.135534 0.000000 9 H 2.137369 2.487046 1.082300 0.000000 10 H 2.150821 3.102146 1.085450 1.811482 0.000000 11 C 2.733305 3.443786 2.164356 2.614103 2.310183 12 H 3.356824 4.103876 2.368247 2.560258 2.210963 13 H 2.720786 3.094748 2.374249 2.541625 2.930060 14 C 3.073737 3.901514 2.922307 3.688385 2.847348 15 H 3.313349 3.961614 3.559795 4.342051 3.691122 16 H 3.850097 4.789657 3.555481 4.354752 3.149870 11 12 13 14 15 11 C 0.000000 12 H 1.082829 0.000000 13 H 1.083564 1.818689 0.000000 14 C 1.360277 2.139606 2.137332 0.000000 15 H 2.139094 3.093026 2.498646 1.082673 0.000000 16 H 2.140880 2.506179 3.093211 1.082007 1.817433 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 0.556601 -1.386160 0.510462 2 1 0 0.139482 -1.039462 1.450029 3 1 0 0.542796 -2.462665 0.406485 4 6 0 1.318749 -0.597773 -0.293661 5 1 0 1.937418 -1.033078 -1.078638 6 6 0 1.177011 0.830600 -0.287778 7 1 0 1.698528 1.385991 -1.067214 8 6 0 0.269545 1.445915 0.518636 9 1 0 0.054281 2.502689 0.427725 10 1 0 -0.064688 1.017766 1.458413 11 6 0 -1.541433 0.547880 -0.254881 12 1 0 -2.069730 1.076738 0.528528 13 1 0 -1.384353 1.129945 -1.155235 14 6 0 -1.423750 -0.807296 -0.253162 15 1 0 -1.157460 -1.358362 -1.146244 16 1 0 -1.836606 -1.418555 0.538452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3548849 3.7995337 2.4180456 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7868440426 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000098 0.000375 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) = 0.110013878164 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0052 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 0.005007317 -0.006692272 -0.015210662 2 1 0.000032598 0.000044568 0.000158996 3 1 0.000058386 0.000016022 -0.000130522 4 6 0.000103152 0.000094322 -0.000058997 5 1 -0.000008995 0.000000591 0.000044950 6 6 -0.000048167 0.000021871 -0.000095416 7 1 0.000010244 0.000004697 0.000014906 8 6 -0.007200433 -0.007346537 -0.016083733 9 1 -0.000022750 0.000093872 -0.000067948 10 1 -0.000063901 0.000057622 -0.000014685 11 6 0.007379177 0.007052294 0.016200340 12 1 -0.000050286 0.000067572 -0.000036113 13 1 -0.000018586 0.000054283 0.000056258 14 6 -0.005126603 0.006448498 0.015077151 15 1 -0.000037846 0.000004236 0.000177688 16 1 -0.000013306 0.000078363 -0.000032213 ------------------------------------------------------------------- Cartesian Forces: Max 0.016200340 RMS 0.005259347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013256202 RMS 0.002250388 Search for a local minimum. Step number 16 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 DE= -5.01D-06 DEPred=-2.68D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 4.0363D+00 6.4327D-02 Trust test= 1.87D+00 RLast= 2.14D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00472 0.00995 0.01807 0.01859 0.02449 Eigenvalues --- 0.02601 0.02803 0.03036 0.03633 0.03804 Eigenvalues --- 0.04292 0.05034 0.05965 0.06667 0.07755 Eigenvalues --- 0.09551 0.10239 0.11980 0.12711 0.13050 Eigenvalues --- 0.13760 0.14722 0.15732 0.15760 0.16173 Eigenvalues --- 0.19388 0.30399 0.31765 0.32703 0.34395 Eigenvalues --- 0.34507 0.35772 0.35911 0.35952 0.36065 Eigenvalues --- 0.36903 0.40591 0.54823 0.56136 0.71159 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.37831917D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05885 -1.66421 0.54116 0.11541 -0.05121 Iteration 1 RMS(Cart)= 0.00231857 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05013 0.00071 -0.00025 -0.00001 -0.00025 2.04988 R2 2.04393 0.00005 0.00024 -0.00007 0.00017 2.04411 R3 2.56964 0.00074 0.00016 -0.00043 -0.00027 2.56937 R4 4.15740 0.00959 -0.00001 0.00000 0.00000 4.15739 R5 4.50511 0.00379 0.00572 0.00128 0.00701 4.51212 R6 4.39070 0.00403 -0.00372 -0.00094 -0.00464 4.38605 R7 5.51735 -0.00067 0.00179 0.00028 0.00207 5.51942 R8 2.06009 0.00000 0.00003 -0.00003 0.00000 2.06009 R9 2.71251 0.00110 0.00011 -0.00011 0.00000 2.71252 R10 2.05968 -0.00001 -0.00005 0.00003 -0.00002 2.05966 R11 2.57198 0.00023 -0.00012 0.00008 -0.00004 2.57194 R12 2.04525 0.00001 0.00012 -0.00004 0.00008 2.04533 R13 2.05120 0.00003 -0.00013 0.00018 0.00006 2.05126 R14 4.09004 0.01326 0.00000 0.00000 0.00000 4.09004 R15 4.48668 0.00476 -0.00159 0.00074 -0.00085 4.48583 R16 2.04625 0.00009 0.00030 0.00005 0.00036 2.04661 R17 2.04764 -0.00033 -0.00058 0.00024 -0.00034 2.04730 R18 2.57055 -0.00109 -0.00012 0.00023 0.00011 2.57066 R19 2.04595 0.00014 0.00010 0.00002 0.00013 2.04608 R20 2.04470 0.00007 -0.00018 0.00026 0.00008 2.04478 A1 1.97840 -0.00007 0.00010 -0.00021 -0.00010 1.97830 A2 2.14404 0.00074 0.00058 -0.00001 0.00057 2.14461 A3 2.12628 -0.00027 -0.00051 0.00020 -0.00030 2.12598 A4 1.50638 0.00057 0.00228 0.00058 0.00286 1.50924 A5 1.55607 0.00077 -0.00077 0.00011 -0.00066 1.55541 A6 1.21937 0.00292 0.00163 0.00041 0.00204 1.22141 A7 2.10875 -0.00077 -0.00029 0.00020 -0.00009 2.10867 A8 2.11668 0.00118 0.00027 -0.00026 0.00000 2.11668 A9 2.04468 -0.00046 0.00007 0.00003 0.00011 2.04478 A10 2.04529 -0.00045 0.00027 -0.00018 0.00009 2.04538 A11 2.11548 0.00055 -0.00003 -0.00004 -0.00008 2.11540 A12 2.10874 -0.00007 -0.00020 0.00024 0.00004 2.10878 A13 2.12266 0.00067 -0.00002 0.00032 0.00030 2.12296 A14 2.14119 -0.00070 0.00001 0.00012 0.00013 2.14132 A15 1.55737 0.00112 0.00267 0.00030 0.00297 1.56034 A16 1.97863 -0.00005 -0.00014 -0.00051 -0.00065 1.97798 A17 1.50292 0.00031 -0.00060 -0.00034 -0.00093 1.50198 A18 1.92134 -0.00107 -0.00181 0.00028 -0.00153 1.91980 A19 1.99273 -0.00003 -0.00042 0.00004 -0.00038 1.99235 A20 2.12688 0.00024 -0.00037 0.00008 -0.00029 2.12660 A21 2.12195 0.00024 0.00061 0.00002 0.00063 2.12258 A22 1.14468 0.00442 0.00071 -0.00032 0.00038 1.14506 A23 1.73015 0.00014 -0.00160 -0.00015 -0.00176 1.72839 A24 1.22809 0.00126 -0.00091 -0.00031 -0.00122 1.22688 A25 2.12623 0.00102 -0.00071 0.00019 -0.00052 2.12571 A26 2.13025 -0.00004 -0.00044 0.00003 -0.00041 2.12984 A27 1.99304 -0.00055 0.00093 -0.00033 0.00060 1.99363 A28 1.16966 0.00304 -0.00251 -0.00055 -0.00307 1.16660 D1 -1.75379 0.00074 -0.00057 -0.00018 -0.00076 -1.75455 D2 1.66268 -0.00079 -0.00116 -0.00013 -0.00131 1.66137 D3 2.85239 0.00207 0.00190 0.00043 0.00233 2.85472 D4 -0.46717 0.00172 0.00225 0.00021 0.00246 -0.46471 D5 0.00847 0.00037 0.00114 0.00054 0.00168 0.01015 D6 2.97210 0.00002 0.00149 0.00033 0.00181 2.97391 D7 -1.47731 -0.00080 -0.00110 -0.00020 -0.00130 -1.47861 D8 1.48632 -0.00115 -0.00075 -0.00041 -0.00117 1.48515 D9 2.22301 0.00000 -0.00155 -0.00036 -0.00191 2.22110 D10 -1.93141 -0.00037 -0.00213 -0.00020 -0.00233 -1.93374 D11 -2.02314 0.00045 -0.00169 -0.00070 -0.00238 -2.02553 D12 2.15012 0.00057 -0.00177 -0.00078 -0.00255 2.14757 D13 -2.97175 0.00114 -0.00007 0.00053 0.00047 -2.97128 D14 -0.00574 0.00133 0.00015 0.00064 0.00079 -0.00495 D15 -0.00185 0.00076 0.00023 0.00034 0.00057 -0.00127 D16 2.96416 0.00096 0.00045 0.00045 0.00089 2.96506 D17 -2.98383 0.00001 -0.00038 -0.00043 -0.00081 -2.98464 D18 0.48060 0.00032 0.00022 -0.00007 0.00015 0.48074 D19 -1.50108 0.00103 0.00056 -0.00065 -0.00009 -1.50116 D20 -0.02418 0.00018 -0.00011 -0.00036 -0.00047 -0.02466 D21 -2.84294 0.00048 0.00049 -0.00001 0.00048 -2.84246 D22 1.45857 0.00119 0.00084 -0.00059 0.00025 1.45882 D23 1.95417 -0.00108 -0.00328 -0.00026 -0.00355 1.95062 D24 -2.20381 -0.00053 -0.00351 0.00006 -0.00345 -2.20726 D25 -0.22322 -0.00056 -0.00402 -0.00060 -0.00462 -0.22784 D26 1.49135 0.00080 0.00001 -0.00014 -0.00013 1.49121 D27 -1.95099 0.00243 -0.00068 0.00038 -0.00029 -1.95128 D28 -1.28420 -0.00137 0.00268 0.00109 0.00377 -1.28043 D29 2.83060 0.00192 -0.00012 0.00009 -0.00002 2.83058 D30 -0.01907 0.00020 0.00065 0.00064 0.00128 -0.01779 D31 2.18122 -0.00307 0.00341 0.00054 0.00394 2.18516 D32 0.01283 0.00021 0.00061 -0.00046 0.00015 0.01298 D33 -2.83684 -0.00150 0.00138 0.00008 0.00145 -2.83539 D34 1.93769 -0.00173 0.00109 0.00069 0.00177 1.93945 D35 -1.47460 -0.00008 0.00018 0.00023 0.00041 -1.47419 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007996 0.001800 NO RMS Displacement 0.002319 0.001200 NO Predicted change in Energy=-1.121341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298459 0.637169 -0.217408 2 1 0 0.889924 1.568670 -0.594352 3 1 0 2.376176 0.647860 -0.125352 4 6 0 0.588083 -0.521764 -0.187459 5 1 0 1.089678 -1.481127 -0.059174 6 6 0 -0.844955 -0.515546 -0.105333 7 1 0 -1.337439 -1.470300 0.078621 8 6 0 -1.542924 0.651501 -0.048779 9 1 0 -2.605475 0.668156 0.156573 10 1 0 -1.173869 1.576789 -0.479948 11 6 0 -0.715730 1.460686 1.780266 12 1 0 -1.302666 2.349580 1.584563 13 1 0 -1.253404 0.681539 2.307105 14 6 0 0.642835 1.468058 1.711263 15 1 0 1.241514 0.690650 2.169023 16 1 0 1.199001 2.356428 1.442352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084750 0.000000 3 H 1.081694 1.810193 0.000000 4 C 1.359653 2.150949 2.137558 0.000000 5 H 2.134433 3.102834 2.488382 1.090153 0.000000 6 C 2.436295 2.755521 3.424850 1.435403 2.162703 7 H 3.387774 3.827450 4.280087 2.162904 2.431050 8 C 2.846419 2.656614 3.919850 2.436590 3.388038 9 H 3.921929 3.686818 4.989664 3.425359 4.280201 10 H 2.657860 2.066977 3.686661 2.755712 3.827734 11 C 2.953953 2.868553 3.721820 3.082528 3.911176 12 H 3.597958 3.188251 4.399266 3.867766 4.806194 13 H 3.589866 3.714742 4.369420 3.325938 3.970697 14 C 2.199998 2.321000 2.655250 2.750916 3.468690 15 H 2.387709 2.920749 2.559969 2.729455 3.115210 16 H 2.391766 2.205506 2.600508 3.363554 4.122301 6 7 8 9 10 6 C 0.000000 7 H 1.089924 0.000000 8 C 1.361013 2.135531 0.000000 9 H 2.137563 2.487365 1.082341 0.000000 10 H 2.150903 3.102177 1.085480 1.811151 0.000000 11 C 2.734534 3.445692 2.164357 2.614502 2.309099 12 H 3.357707 4.106160 2.368334 2.561963 2.208166 13 H 2.723913 3.098969 2.373797 2.540288 2.928388 14 C 3.073797 3.901404 2.922680 3.688960 2.848446 15 H 3.313753 3.961121 3.559955 4.341635 3.692745 16 H 3.849847 4.789273 3.556460 4.356321 3.151759 11 12 13 14 15 11 C 0.000000 12 H 1.083018 0.000000 13 H 1.083385 1.818476 0.000000 14 C 1.360336 2.139652 2.137607 0.000000 15 H 2.138900 3.092976 2.498754 1.082739 0.000000 16 H 2.140732 2.505715 3.093112 1.082051 1.817876 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 0.556582 -1.385634 0.510969 2 1 0 0.136315 -1.038223 1.448712 3 1 0 0.544601 -2.462409 0.408619 4 6 0 1.319359 -0.597774 -0.292838 5 1 0 1.939043 -1.033637 -1.076705 6 6 0 1.177302 0.830574 -0.288194 7 1 0 1.699145 1.385530 -1.067706 8 6 0 0.269432 1.446256 0.517451 9 1 0 0.054213 2.503067 0.426381 10 1 0 -0.064961 1.018913 1.457571 11 6 0 -1.542301 0.547353 -0.253286 12 1 0 -2.069391 1.073856 0.532779 13 1 0 -1.388272 1.131934 -1.152320 14 6 0 -1.423265 -0.807765 -0.254708 15 1 0 -1.158553 -1.356236 -1.149934 16 1 0 -1.834791 -1.420850 0.536245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3556960 3.7983782 2.4174422 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7832318318 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000014 -0.000115 Ang= 0.01 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) = 0.110011678434 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0052 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 0.005150839 -0.006634378 -0.015156520 2 1 0.000023196 0.000062685 0.000013792 3 1 0.000020433 0.000039020 -0.000077338 4 6 0.000054222 0.000014102 -0.000023646 5 1 -0.000017550 -0.000013663 0.000017760 6 6 -0.000090803 0.000057439 -0.000039811 7 1 0.000011524 0.000003522 0.000023375 8 6 -0.007258324 -0.007331851 -0.016151807 9 1 0.000004516 0.000059121 -0.000032910 10 1 -0.000035303 0.000038774 -0.000026800 11 6 0.007390704 0.007194305 0.016157996 12 1 -0.000002586 0.000010218 -0.000014875 13 1 -0.000015590 -0.000034087 0.000067237 14 6 -0.005241640 0.006477228 0.015211723 15 1 -0.000014524 0.000011036 0.000034269 16 1 0.000020885 0.000046529 -0.000002445 ------------------------------------------------------------------- Cartesian Forces: Max 0.016157996 RMS 0.005275578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013274306 RMS 0.002252951 Search for a local minimum. Step number 17 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 17 DE= -2.20D-06 DEPred=-1.12D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 4.0363D+00 4.7215D-02 Trust test= 1.96D+00 RLast= 1.57D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00463 0.00968 0.01615 0.01808 0.02457 Eigenvalues --- 0.02550 0.02721 0.03020 0.03559 0.03771 Eigenvalues --- 0.04230 0.05023 0.05861 0.06230 0.07642 Eigenvalues --- 0.09223 0.10243 0.11566 0.12434 0.12882 Eigenvalues --- 0.13722 0.14733 0.15732 0.15768 0.16207 Eigenvalues --- 0.19399 0.30288 0.31979 0.32984 0.34398 Eigenvalues --- 0.34510 0.35728 0.35904 0.35918 0.36022 Eigenvalues --- 0.36331 0.40699 0.55087 0.56152 0.70773 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.34365350D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43247 -0.49019 -0.07269 0.15966 -0.02924 Iteration 1 RMS(Cart)= 0.00081931 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04988 0.00076 -0.00001 0.00010 0.00009 2.04997 R2 2.04411 0.00001 0.00011 -0.00003 0.00007 2.04418 R3 2.56937 0.00086 -0.00012 0.00010 -0.00002 2.56935 R4 4.15739 0.00960 0.00000 0.00000 0.00000 4.15740 R5 4.51212 0.00369 0.00198 0.00051 0.00250 4.51461 R6 4.38605 0.00413 -0.00123 0.00001 -0.00122 4.38483 R7 5.51942 -0.00067 0.00061 0.00045 0.00106 5.52048 R8 2.06009 0.00001 0.00001 0.00001 0.00002 2.06011 R9 2.71252 0.00113 0.00004 0.00010 0.00013 2.71265 R10 2.05966 0.00000 -0.00001 -0.00001 -0.00002 2.05964 R11 2.57194 0.00020 -0.00004 -0.00016 -0.00020 2.57174 R12 2.04533 -0.00001 0.00003 -0.00005 -0.00002 2.04530 R13 2.05126 0.00003 0.00006 0.00006 0.00012 2.05138 R14 4.09004 0.01327 0.00000 0.00000 0.00000 4.09004 R15 4.48583 0.00476 -0.00006 0.00016 0.00010 4.48592 R16 2.04661 0.00001 0.00021 -0.00011 0.00010 2.04671 R17 2.04730 -0.00027 -0.00008 0.00015 0.00008 2.04738 R18 2.57066 -0.00114 0.00002 -0.00009 -0.00008 2.57059 R19 2.04608 0.00012 -0.00001 -0.00001 -0.00002 2.04606 R20 2.04478 0.00005 0.00012 0.00006 0.00019 2.04497 A1 1.97830 -0.00008 -0.00025 -0.00028 -0.00053 1.97777 A2 2.14461 0.00072 0.00026 0.00007 0.00033 2.14494 A3 2.12598 -0.00024 -0.00005 0.00020 0.00014 2.12612 A4 1.50924 0.00055 0.00102 0.00037 0.00138 1.51062 A5 1.55541 0.00073 -0.00009 -0.00019 -0.00028 1.55514 A6 1.22141 0.00287 0.00054 -0.00001 0.00053 1.22194 A7 2.10867 -0.00075 0.00001 0.00009 0.00010 2.10877 A8 2.11668 0.00118 -0.00004 0.00012 0.00008 2.11676 A9 2.04478 -0.00047 -0.00002 -0.00018 -0.00020 2.04458 A10 2.04538 -0.00047 0.00003 -0.00008 -0.00005 2.04533 A11 2.11540 0.00058 -0.00009 0.00004 -0.00004 2.11535 A12 2.10878 -0.00008 0.00005 0.00000 0.00004 2.10882 A13 2.12296 0.00063 0.00031 0.00016 0.00046 2.12343 A14 2.14132 -0.00069 0.00009 0.00002 0.00011 2.14144 A15 1.56034 0.00105 0.00093 -0.00016 0.00077 1.56111 A16 1.97798 -0.00001 -0.00059 -0.00010 -0.00069 1.97729 A17 1.50198 0.00031 -0.00013 -0.00015 -0.00028 1.50170 A18 1.91980 -0.00103 -0.00021 0.00010 -0.00011 1.91969 A19 1.99235 -0.00001 -0.00012 0.00009 -0.00002 1.99233 A20 2.12660 0.00024 -0.00015 0.00003 -0.00011 2.12649 A21 2.12258 0.00023 0.00022 -0.00014 0.00008 2.12267 A22 1.14506 0.00443 0.00003 -0.00007 -0.00004 1.14502 A23 1.72839 0.00016 -0.00043 -0.00020 -0.00064 1.72775 A24 1.22688 0.00128 -0.00033 -0.00005 -0.00038 1.22650 A25 2.12571 0.00103 0.00004 -0.00003 0.00001 2.12572 A26 2.12984 -0.00001 -0.00036 0.00017 -0.00018 2.12966 A27 1.99363 -0.00060 0.00017 -0.00014 0.00003 1.99367 A28 1.16660 0.00308 -0.00087 -0.00022 -0.00109 1.16551 D1 -1.75455 0.00074 -0.00048 -0.00026 -0.00074 -1.75529 D2 1.66137 -0.00082 -0.00032 -0.00022 -0.00054 1.66083 D3 2.85472 0.00206 0.00090 -0.00002 0.00088 2.85560 D4 -0.46471 0.00170 0.00058 0.00015 0.00074 -0.46397 D5 0.01015 0.00033 0.00110 0.00009 0.00119 0.01134 D6 2.97391 -0.00002 0.00079 0.00027 0.00105 2.97496 D7 -1.47861 -0.00078 -0.00005 -0.00021 -0.00025 -1.47886 D8 1.48515 -0.00114 -0.00036 -0.00003 -0.00039 1.48475 D9 2.22110 -0.00001 -0.00043 -0.00023 -0.00066 2.22044 D10 -1.93374 -0.00033 -0.00054 -0.00004 -0.00057 -1.93431 D11 -2.02553 0.00046 -0.00066 0.00000 -0.00066 -2.02619 D12 2.14757 0.00056 -0.00043 -0.00025 -0.00069 2.14689 D13 -2.97128 0.00115 0.00033 0.00048 0.00081 -2.97047 D14 -0.00495 0.00134 0.00028 0.00019 0.00047 -0.00448 D15 -0.00127 0.00077 0.00003 0.00067 0.00070 -0.00057 D16 2.96506 0.00096 -0.00002 0.00038 0.00036 2.96541 D17 -2.98464 0.00005 -0.00050 0.00022 -0.00028 -2.98492 D18 0.48074 0.00032 0.00032 -0.00005 0.00027 0.48101 D19 -1.50116 0.00102 -0.00010 -0.00006 -0.00016 -1.50133 D20 -0.02466 0.00020 -0.00056 -0.00009 -0.00065 -0.02530 D21 -2.84246 0.00047 0.00026 -0.00036 -0.00010 -2.84256 D22 1.45882 0.00118 -0.00016 -0.00037 -0.00053 1.45829 D23 1.95062 -0.00106 -0.00101 -0.00020 -0.00121 1.94941 D24 -2.20726 -0.00054 -0.00077 -0.00002 -0.00079 -2.20805 D25 -0.22784 -0.00052 -0.00146 -0.00018 -0.00164 -0.22948 D26 1.49121 0.00080 0.00016 -0.00034 -0.00018 1.49104 D27 -1.95128 0.00242 -0.00002 -0.00037 -0.00039 -1.95167 D28 -1.28043 -0.00140 0.00106 0.00044 0.00150 -1.27893 D29 2.83058 0.00193 -0.00017 0.00024 0.00007 2.83064 D30 -0.01779 0.00021 0.00042 0.00025 0.00067 -0.01712 D31 2.18516 -0.00311 0.00124 0.00046 0.00170 2.18686 D32 0.01298 0.00023 0.00001 0.00026 0.00028 0.01325 D33 -2.83539 -0.00149 0.00060 0.00027 0.00088 -2.83451 D34 1.93945 -0.00174 0.00060 -0.00004 0.00057 1.94002 D35 -1.47419 -0.00008 -0.00003 0.00000 -0.00002 -1.47422 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-3.289240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298383 0.637445 -0.217478 2 1 0 0.889665 1.569373 -0.593300 3 1 0 2.376242 0.648364 -0.126667 4 6 0 0.588215 -0.521609 -0.187780 5 1 0 1.089901 -1.480986 -0.059857 6 6 0 -0.844874 -0.515778 -0.105279 7 1 0 -1.336970 -1.470615 0.079214 8 6 0 -1.543045 0.651022 -0.048653 9 1 0 -2.605582 0.667934 0.156685 10 1 0 -1.174506 1.576414 -0.480197 11 6 0 -0.715653 1.460961 1.779971 12 1 0 -1.301853 2.350175 1.583213 13 1 0 -1.254176 0.682705 2.307341 14 6 0 0.642910 1.467414 1.711642 15 1 0 1.240865 0.689980 2.170281 16 1 0 1.199685 2.355550 1.442824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084796 0.000000 3 H 1.081734 1.809949 0.000000 4 C 1.359642 2.151168 2.137666 0.000000 5 H 2.134492 3.103118 2.488627 1.090163 0.000000 6 C 2.436403 2.755838 3.425095 1.435473 2.162647 7 H 3.387777 3.827755 4.280235 2.162923 2.430876 8 C 2.846471 2.656707 3.920065 2.436533 3.387918 9 H 3.921972 3.686709 4.989914 3.425494 4.280344 10 H 2.658169 2.067280 3.687014 2.755793 3.827783 11 C 2.953696 2.867266 3.722284 3.082645 3.911527 12 H 3.596826 3.185846 4.398663 3.867289 4.806034 13 H 3.590587 3.714291 4.370985 3.327223 3.972390 14 C 2.199999 2.320353 2.656062 2.750820 3.468584 15 H 2.389030 2.921310 2.562573 2.730267 3.115991 16 H 2.391282 2.204538 2.600398 3.363155 4.121785 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 C 1.360909 2.135453 0.000000 9 H 2.137731 2.487724 1.082328 0.000000 10 H 2.150928 3.102213 1.085543 1.810782 0.000000 11 C 2.734660 3.445686 2.164357 2.614532 2.309163 12 H 3.357607 4.106298 2.368181 2.562153 2.207393 13 H 2.724817 3.099708 2.373849 2.540047 2.928384 14 C 3.073720 3.900867 2.922932 3.689140 2.849393 15 H 3.313961 3.960552 3.560245 4.341683 3.693890 16 H 3.849853 4.788903 3.557034 4.356863 3.153070 11 12 13 14 15 11 C 0.000000 12 H 1.083072 0.000000 13 H 1.083425 1.818541 0.000000 14 C 1.360296 2.139594 2.137653 0.000000 15 H 2.138859 3.092946 2.498814 1.082730 0.000000 16 H 2.140672 2.505480 3.093095 1.082149 1.817969 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 0.555915 -1.385787 0.511146 2 1 0 0.134757 -1.038121 1.448448 3 1 0 0.544254 -2.462698 0.409793 4 6 0 1.319177 -0.598366 -0.292611 5 1 0 1.938900 -1.034507 -1.076309 6 6 0 1.177648 0.830107 -0.288431 7 1 0 1.699323 1.384521 -1.068425 8 6 0 0.270186 1.446302 0.517107 9 1 0 0.055171 2.503162 0.426291 10 1 0 -0.064114 1.019551 1.457602 11 6 0 -1.542171 0.547843 -0.252682 12 1 0 -2.068444 1.073757 0.534398 13 1 0 -1.389064 1.133187 -1.151426 14 6 0 -1.423446 -0.807259 -0.255296 15 1 0 -1.159653 -1.355074 -1.151185 16 1 0 -1.834987 -1.420822 0.535413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3555280 3.7983088 2.4173733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7816003746 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000023 0.000190 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) = 0.110011243698 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0052 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 0.005160462 -0.006617299 -0.015189207 2 1 0.000009087 0.000020879 -0.000010768 3 1 -0.000003861 0.000019230 -0.000032728 4 6 0.000035855 0.000026364 -0.000007619 5 1 -0.000005560 -0.000002486 0.000001470 6 6 -0.000016665 0.000015215 0.000002998 7 1 0.000007485 -0.000005461 0.000010501 8 6 -0.007315567 -0.007204399 -0.016202866 9 1 0.000000093 0.000016977 -0.000009839 10 1 -0.000008494 0.000014266 -0.000013073 11 6 0.007324857 0.007215308 0.016188122 12 1 0.000005408 -0.000008749 -0.000002830 13 1 -0.000003393 -0.000030652 0.000035239 14 6 -0.005196733 0.006539842 0.015236162 15 1 -0.000007332 -0.000002821 -0.000008621 16 1 0.000014358 0.000003785 0.000003059 ------------------------------------------------------------------- Cartesian Forces: Max 0.016202866 RMS 0.005281214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013266895 RMS 0.002252985 Search for a local minimum. Step number 18 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 17 18 DE= -4.35D-07 DEPred=-3.29D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.97D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00454 0.00947 0.01597 0.01972 0.02344 Eigenvalues --- 0.02475 0.02687 0.02994 0.03450 0.03833 Eigenvalues --- 0.04201 0.05008 0.05134 0.06538 0.07408 Eigenvalues --- 0.08800 0.10231 0.11187 0.12208 0.12829 Eigenvalues --- 0.13665 0.14504 0.15751 0.15764 0.16031 Eigenvalues --- 0.19434 0.30285 0.31838 0.32484 0.34398 Eigenvalues --- 0.34500 0.35470 0.35738 0.35910 0.35941 Eigenvalues --- 0.36049 0.40324 0.55513 0.56423 0.70550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.33440804D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34393 -0.27721 -0.23723 0.26044 -0.08993 Iteration 1 RMS(Cart)= 0.00028570 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04997 0.00075 0.00006 0.00002 0.00008 2.05005 R2 2.04418 -0.00001 0.00000 -0.00002 -0.00001 2.04417 R3 2.56935 0.00082 -0.00005 -0.00003 -0.00009 2.56927 R4 4.15740 0.00961 0.00000 0.00000 0.00000 4.15740 R5 4.51461 0.00366 0.00041 -0.00011 0.00030 4.51491 R6 4.38483 0.00415 0.00005 -0.00008 -0.00003 4.38480 R7 5.52048 -0.00067 0.00037 -0.00010 0.00027 5.52075 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.71265 0.00110 0.00003 0.00003 0.00006 2.71271 R10 2.05964 0.00000 0.00000 0.00001 0.00001 2.05965 R11 2.57174 0.00027 -0.00005 0.00001 -0.00004 2.57170 R12 2.04530 0.00000 -0.00002 0.00001 -0.00001 2.04529 R13 2.05138 0.00001 0.00007 0.00001 0.00008 2.05145 R14 4.09004 0.01327 0.00000 0.00000 0.00000 4.09004 R15 4.48592 0.00477 0.00017 0.00005 0.00021 4.48614 R16 2.04671 -0.00001 0.00002 -0.00004 -0.00002 2.04669 R17 2.04738 -0.00030 0.00010 0.00001 0.00011 2.04749 R18 2.57059 -0.00110 0.00000 -0.00001 -0.00001 2.57057 R19 2.04606 0.00012 -0.00002 0.00001 -0.00001 2.04605 R20 2.04497 0.00001 0.00011 -0.00004 0.00007 2.04504 A1 1.97777 -0.00005 -0.00023 -0.00009 -0.00032 1.97744 A2 2.14494 0.00071 0.00006 0.00003 0.00009 2.14503 A3 2.12612 -0.00025 0.00012 0.00005 0.00017 2.12629 A4 1.51062 0.00053 0.00030 0.00028 0.00058 1.51120 A5 1.55514 0.00073 -0.00003 -0.00020 -0.00022 1.55491 A6 1.22194 0.00287 -0.00002 0.00004 0.00001 1.22195 A7 2.10877 -0.00077 0.00008 0.00002 0.00010 2.10886 A8 2.11676 0.00118 -0.00001 -0.00005 -0.00006 2.11670 A9 2.04458 -0.00046 -0.00008 0.00003 -0.00005 2.04453 A10 2.04533 -0.00047 -0.00006 -0.00001 -0.00007 2.04526 A11 2.11535 0.00059 -0.00002 -0.00001 -0.00003 2.11533 A12 2.10882 -0.00008 0.00005 0.00004 0.00009 2.10891 A13 2.12343 0.00061 0.00022 0.00000 0.00022 2.12365 A14 2.14144 -0.00070 0.00005 0.00000 0.00005 2.14149 A15 1.56111 0.00103 0.00002 -0.00001 0.00001 1.56111 A16 1.97729 0.00003 -0.00030 -0.00002 -0.00032 1.97697 A17 1.50170 0.00031 -0.00007 0.00002 -0.00006 1.50165 A18 1.91969 -0.00102 0.00021 0.00003 0.00023 1.91992 A19 1.99233 -0.00002 0.00003 0.00004 0.00007 1.99240 A20 2.12649 0.00024 -0.00001 0.00006 0.00004 2.12653 A21 2.12267 0.00023 0.00001 -0.00012 -0.00011 2.12255 A22 1.14502 0.00442 -0.00008 -0.00001 -0.00010 1.14492 A23 1.72775 0.00017 -0.00012 0.00005 -0.00008 1.72768 A24 1.22650 0.00129 -0.00003 -0.00001 -0.00004 1.22645 A25 2.12572 0.00103 0.00011 -0.00007 0.00004 2.12576 A26 2.12966 0.00000 -0.00004 0.00008 0.00004 2.12970 A27 1.99367 -0.00060 -0.00010 -0.00001 -0.00011 1.99356 A28 1.16551 0.00310 -0.00018 0.00005 -0.00013 1.16538 D1 -1.75529 0.00075 -0.00025 -0.00015 -0.00041 -1.75570 D2 1.66083 -0.00081 -0.00004 -0.00011 -0.00016 1.66068 D3 2.85560 0.00204 0.00013 0.00001 0.00014 2.85573 D4 -0.46397 0.00169 0.00001 0.00000 0.00001 -0.46397 D5 0.01134 0.00031 0.00041 0.00008 0.00049 0.01183 D6 2.97496 -0.00004 0.00029 0.00006 0.00036 2.97532 D7 -1.47886 -0.00078 0.00008 -0.00012 -0.00004 -1.47890 D8 1.48475 -0.00113 -0.00004 -0.00014 -0.00017 1.48458 D9 2.22044 0.00000 -0.00010 -0.00030 -0.00040 2.22004 D10 -1.93431 -0.00034 0.00000 -0.00025 -0.00025 -1.93456 D11 -2.02619 0.00045 -0.00010 -0.00024 -0.00034 -2.02653 D12 2.14689 0.00054 -0.00010 -0.00031 -0.00041 2.14648 D13 -2.97047 0.00114 0.00035 0.00009 0.00043 -2.97003 D14 -0.00448 0.00133 0.00015 0.00021 0.00036 -0.00413 D15 -0.00057 0.00076 0.00025 0.00007 0.00032 -0.00025 D16 2.96541 0.00095 0.00006 0.00019 0.00025 2.96566 D17 -2.98492 0.00005 -0.00005 -0.00022 -0.00027 -2.98520 D18 0.48101 0.00030 0.00013 -0.00018 -0.00005 0.48096 D19 -1.50133 0.00102 -0.00014 -0.00021 -0.00035 -1.50167 D20 -0.02530 0.00021 -0.00026 -0.00010 -0.00037 -0.02567 D21 -2.84256 0.00046 -0.00008 -0.00006 -0.00014 -2.84269 D22 1.45829 0.00118 -0.00035 -0.00009 -0.00044 1.45785 D23 1.94941 -0.00106 -0.00016 0.00004 -0.00012 1.94929 D24 -2.20805 -0.00056 0.00006 0.00004 0.00010 -2.20795 D25 -0.22948 -0.00050 -0.00027 0.00003 -0.00024 -0.22972 D26 1.49104 0.00080 -0.00016 0.00028 0.00012 1.49116 D27 -1.95167 0.00243 -0.00009 0.00022 0.00013 -1.95155 D28 -1.27893 -0.00142 0.00038 -0.00003 0.00035 -1.27858 D29 2.83064 0.00194 0.00012 0.00001 0.00012 2.83076 D30 -0.01712 0.00021 0.00028 -0.00002 0.00025 -0.01687 D31 2.18686 -0.00314 0.00030 0.00004 0.00034 2.18721 D32 0.01325 0.00022 0.00004 0.00008 0.00011 0.01337 D33 -2.83451 -0.00151 0.00019 0.00005 0.00025 -2.83426 D34 1.94002 -0.00175 0.00009 0.00012 0.00021 1.94023 D35 -1.47422 -0.00007 -0.00005 0.00016 0.00011 -1.47411 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.080773D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3596 -DE/DX = 0.0008 ! ! R4 R(1,14) 2.2 -DE/DX = 0.0096 ! ! R5 R(1,15) 2.389 -DE/DX = 0.0037 ! ! R6 R(2,14) 2.3204 -DE/DX = 0.0041 ! ! R7 R(2,15) 2.9213 -DE/DX = -0.0007 ! ! R8 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4355 -DE/DX = 0.0011 ! ! R10 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3609 -DE/DX = 0.0003 ! ! R12 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0855 -DE/DX = 0.0 ! ! R14 R(8,11) 2.1644 -DE/DX = 0.0133 ! ! R15 R(8,13) 2.3738 -DE/DX = 0.0048 ! ! R16 R(11,12) 1.0831 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0834 -DE/DX = -0.0003 ! ! R18 R(11,14) 1.3603 -DE/DX = -0.0011 ! ! R19 R(14,15) 1.0827 -DE/DX = 0.0001 ! ! R20 R(14,16) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3179 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.8959 -DE/DX = 0.0007 ! ! A3 A(3,1,4) 121.8178 -DE/DX = -0.0003 ! ! A4 A(3,1,15) 86.5523 -DE/DX = 0.0005 ! ! A5 A(4,1,15) 89.1027 -DE/DX = 0.0007 ! ! A6 A(1,2,14) 70.0119 -DE/DX = 0.0029 ! ! A7 A(1,4,5) 120.8234 -DE/DX = -0.0008 ! ! A8 A(1,4,6) 121.2816 -DE/DX = 0.0012 ! ! A9 A(5,4,6) 117.146 -DE/DX = -0.0005 ! ! A10 A(4,6,7) 117.1886 -DE/DX = -0.0005 ! ! A11 A(4,6,8) 121.2009 -DE/DX = 0.0006 ! ! A12 A(7,6,8) 120.8265 -DE/DX = -0.0001 ! ! A13 A(6,8,9) 121.6635 -DE/DX = 0.0006 ! ! A14 A(6,8,10) 122.6953 -DE/DX = -0.0007 ! ! A15 A(6,8,13) 89.4449 -DE/DX = 0.001 ! ! A16 A(9,8,10) 113.2903 -DE/DX = 0.0 ! ! A17 A(9,8,13) 86.0413 -DE/DX = 0.0003 ! ! A18 A(10,8,13) 109.9901 -DE/DX = -0.001 ! ! A19 A(12,11,13) 114.152 -DE/DX = 0.0 ! ! A20 A(12,11,14) 121.8386 -DE/DX = 0.0002 ! ! A21 A(13,11,14) 121.6199 -DE/DX = 0.0002 ! ! A22 A(8,13,11) 65.6048 -DE/DX = 0.0044 ! ! A23 A(2,14,11) 98.993 -DE/DX = 0.0002 ! ! A24 A(2,14,16) 70.273 -DE/DX = 0.0013 ! ! A25 A(11,14,15) 121.7948 -DE/DX = 0.001 ! ! A26 A(11,14,16) 122.0207 -DE/DX = 0.0 ! ! A27 A(15,14,16) 114.2286 -DE/DX = -0.0006 ! ! A28 A(1,15,14) 66.7787 -DE/DX = 0.0031 ! ! D1 D(3,1,2,14) -100.5709 -DE/DX = 0.0008 ! ! D2 D(4,1,2,14) 95.1586 -DE/DX = -0.0008 ! ! D3 D(2,1,4,5) 163.6136 -DE/DX = 0.002 ! ! D4 D(2,1,4,6) -26.5837 -DE/DX = 0.0017 ! ! D5 D(3,1,4,5) 0.65 -DE/DX = 0.0003 ! ! D6 D(3,1,4,6) 170.4527 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -84.7327 -DE/DX = -0.0008 ! ! D8 D(15,1,4,6) 85.07 -DE/DX = -0.0011 ! ! D9 D(3,1,15,14) 127.2217 -DE/DX = 0.0 ! ! D10 D(4,1,15,14) -110.828 -DE/DX = -0.0003 ! ! D11 D(1,2,14,11) -116.0922 -DE/DX = 0.0005 ! ! D12 D(1,2,14,16) 123.0076 -DE/DX = 0.0005 ! ! D13 D(1,4,6,7) -170.1953 -DE/DX = 0.0011 ! ! D14 D(1,4,6,8) -0.2569 -DE/DX = 0.0013 ! ! D15 D(5,4,6,7) -0.0326 -DE/DX = 0.0008 ! ! D16 D(5,4,6,8) 169.9058 -DE/DX = 0.001 ! ! D17 D(4,6,8,9) -171.0234 -DE/DX = 0.0001 ! ! D18 D(4,6,8,10) 27.5599 -DE/DX = 0.0003 ! ! D19 D(4,6,8,13) -86.0196 -DE/DX = 0.001 ! ! D20 D(7,6,8,9) -1.4497 -DE/DX = 0.0002 ! ! D21 D(7,6,8,10) -162.8665 -DE/DX = 0.0005 ! ! D22 D(7,6,8,13) 83.5541 -DE/DX = 0.0012 ! ! D23 D(6,8,13,11) 111.6932 -DE/DX = -0.0011 ! ! D24 D(9,8,13,11) -126.512 -DE/DX = -0.0006 ! ! D25 D(10,8,13,11) -13.148 -DE/DX = -0.0005 ! ! D26 D(12,11,13,8) 85.4301 -DE/DX = 0.0008 ! ! D27 D(14,11,13,8) -111.8226 -DE/DX = 0.0024 ! ! D28 D(12,11,14,2) -73.2775 -DE/DX = -0.0014 ! ! D29 D(12,11,14,15) 162.1838 -DE/DX = 0.0019 ! ! D30 D(12,11,14,16) -0.981 -DE/DX = 0.0002 ! ! D31 D(13,11,14,2) 125.2981 -DE/DX = -0.0031 ! ! D32 D(13,11,14,15) 0.7593 -DE/DX = 0.0002 ! ! D33 D(13,11,14,16) -162.4055 -DE/DX = -0.0015 ! ! D34 D(11,14,15,1) 111.1548 -DE/DX = -0.0017 ! ! D35 D(16,14,15,1) -84.4664 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298383 0.637445 -0.217478 2 1 0 0.889665 1.569373 -0.593300 3 1 0 2.376242 0.648364 -0.126667 4 6 0 0.588215 -0.521609 -0.187780 5 1 0 1.089901 -1.480986 -0.059857 6 6 0 -0.844874 -0.515778 -0.105279 7 1 0 -1.336970 -1.470615 0.079214 8 6 0 -1.543045 0.651022 -0.048653 9 1 0 -2.605582 0.667934 0.156685 10 1 0 -1.174506 1.576414 -0.480197 11 6 0 -0.715653 1.460961 1.779971 12 1 0 -1.301853 2.350175 1.583213 13 1 0 -1.254176 0.682705 2.307341 14 6 0 0.642910 1.467414 1.711642 15 1 0 1.240865 0.689980 2.170281 16 1 0 1.199685 2.355550 1.442824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084796 0.000000 3 H 1.081734 1.809949 0.000000 4 C 1.359642 2.151168 2.137666 0.000000 5 H 2.134492 3.103118 2.488627 1.090163 0.000000 6 C 2.436403 2.755838 3.425095 1.435473 2.162647 7 H 3.387777 3.827755 4.280235 2.162923 2.430876 8 C 2.846471 2.656707 3.920065 2.436533 3.387918 9 H 3.921972 3.686709 4.989914 3.425494 4.280344 10 H 2.658169 2.067280 3.687014 2.755793 3.827783 11 C 2.953696 2.867266 3.722284 3.082645 3.911527 12 H 3.596826 3.185846 4.398663 3.867289 4.806034 13 H 3.590587 3.714291 4.370985 3.327223 3.972390 14 C 2.199999 2.320353 2.656062 2.750820 3.468584 15 H 2.389030 2.921310 2.562573 2.730267 3.115991 16 H 2.391282 2.204538 2.600398 3.363155 4.121785 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 C 1.360909 2.135453 0.000000 9 H 2.137731 2.487724 1.082328 0.000000 10 H 2.150928 3.102213 1.085543 1.810782 0.000000 11 C 2.734660 3.445686 2.164357 2.614532 2.309163 12 H 3.357607 4.106298 2.368181 2.562153 2.207393 13 H 2.724817 3.099708 2.373849 2.540047 2.928384 14 C 3.073720 3.900867 2.922932 3.689140 2.849393 15 H 3.313961 3.960552 3.560245 4.341683 3.693890 16 H 3.849853 4.788903 3.557034 4.356863 3.153070 11 12 13 14 15 11 C 0.000000 12 H 1.083072 0.000000 13 H 1.083425 1.818541 0.000000 14 C 1.360296 2.139594 2.137653 0.000000 15 H 2.138859 3.092946 2.498814 1.082730 0.000000 16 H 2.140672 2.505480 3.093095 1.082149 1.817969 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 0.555915 -1.385787 0.511146 2 1 0 0.134757 -1.038121 1.448448 3 1 0 0.544254 -2.462698 0.409793 4 6 0 1.319177 -0.598366 -0.292611 5 1 0 1.938900 -1.034507 -1.076309 6 6 0 1.177648 0.830107 -0.288431 7 1 0 1.699323 1.384521 -1.068425 8 6 0 0.270186 1.446302 0.517107 9 1 0 0.055171 2.503162 0.426291 10 1 0 -0.064114 1.019551 1.457602 11 6 0 -1.542171 0.547843 -0.252682 12 1 0 -2.068444 1.073757 0.534398 13 1 0 -1.389064 1.133187 -1.151426 14 6 0 -1.423446 -0.807259 -0.255296 15 1 0 -1.159653 -1.355074 -1.151185 16 1 0 -1.834987 -1.420822 0.535413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3555280 3.7983088 2.4173733 ********************************************************************** 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 -- -1.05919 -0.95681 -0.93232 -0.80525 -0.75245 Alpha occ. eigenvalues -- -0.65943 -0.62061 -0.58886 -0.53550 -0.51464 Alpha occ. eigenvalues -- -0.50641 -0.46101 -0.45676 -0.43946 -0.42887 Alpha occ. eigenvalues -- -0.33438 -0.33059 Alpha virt. eigenvalues -- 0.01645 0.03655 0.09388 0.17830 0.19503 Alpha virt. eigenvalues -- 0.20995 0.21453 0.21679 0.21967 0.22239 Alpha virt. eigenvalues -- 0.22872 0.23639 0.23673 0.23900 0.24602 Alpha virt. eigenvalues -- 0.24612 0.24910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282146 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847670 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141573 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863059 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147487 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862661 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.276284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862807 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847917 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285028 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854792 0.000000 0.000000 0.000000 14 C 0.000000 4.288482 0.000000 0.000000 15 H 0.000000 0.000000 0.854550 0.000000 16 H 0.000000 0.000000 0.000000 0.861673 Mulliken charges: 1 1 C -0.282146 2 H 0.152330 3 H 0.137692 4 C -0.141573 5 H 0.136941 6 C -0.147487 7 H 0.137339 8 C -0.276284 9 H 0.137193 10 H 0.152083 11 C -0.285028 12 H 0.138435 13 H 0.145208 14 C -0.288482 15 H 0.145450 16 H 0.138327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007877 4 C -0.004632 6 C -0.010147 8 C 0.012992 11 C -0.001385 14 C -0.004704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3629 Y= -0.0095 Z= 0.1387 Tot= 0.3887 N-N= 1.437816003746D+02 E-N=-2.455507903630D+02 KE=-2.102730323336D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H10|RLJ15|31-Oct-2017|0 ||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,1.2983825631,0.6374448468,-0.2 174782256|H,0.8896653423,1.5693728575,-0.5932996054|H,2.3762423279,0.6 483641426,-0.126666761|C,0.5882150024,-0.5216094484,-0.1877803524|H,1. 0899014836,-1.4809856458,-0.0598570243|C,-0.8448738468,-0.5157783531,- 0.1052792083|H,-1.3369704632,-1.4706154069,0.0792142807|C,-1.543045478 9,0.6510218153,-0.0486525924|H,-2.6055821055,0.6679341383,0.156685147| H,-1.1745062081,1.5764141722,-0.4801970865|C,-0.7156533045,1.460961187 8,1.7799707092|H,-1.3018531518,2.3501750671,1.5832130574|H,-1.25417610 65,0.6827046735,2.3073413637|C,0.6429096949,1.4674142793,1.7116417014| H,1.2408653096,0.689980225,2.1702811872|H,1.1996850814,2.3555499388,1. 4428241691||Version=EM64W-G09RevD.01|State=1-A|HF=0.1100112|RMSD=8.879 e-009|RMSF=5.281e-003|Dipole=-0.0064328,0.1399356,0.0613123|PG=C01 [X( C6H10)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 8 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:38:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2983825631,0.6374448468,-0.2174782256 H,0,0.8896653423,1.5693728575,-0.5932996054 H,0,2.3762423279,0.6483641426,-0.126666761 C,0,0.5882150024,-0.5216094484,-0.1877803524 H,0,1.0899014836,-1.4809856458,-0.0598570243 C,0,-0.8448738468,-0.5157783531,-0.1052792083 H,0,-1.3369704632,-1.4706154069,0.0792142807 C,0,-1.5430454789,0.6510218153,-0.0486525924 H,0,-2.6055821055,0.6679341383,0.156685147 H,0,-1.1745062081,1.5764141722,-0.4801970865 C,0,-0.7156533045,1.4609611878,1.7799707092 H,0,-1.3018531518,2.3501750671,1.5832130574 H,0,-1.2541761065,0.6827046735,2.3073413637 C,0,0.6429096949,1.4674142793,1.7116417014 H,0,1.2408653096,0.689980225,2.1702811872 H,0,1.1996850814,2.3555499388,1.4428241691 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3596 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.389 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.3204 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.9213 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.4355 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.3609 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0823 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(8,11) 2.1644 frozen, calculate D2E/DX2 analyt! ! R15 R(8,13) 2.3738 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3603 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0827 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3179 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.8959 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8178 calculate D2E/DX2 analytically ! ! A4 A(3,1,15) 86.5523 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 89.1027 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 70.0119 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.8234 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.2816 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.146 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.1886 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.2009 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.8265 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.6635 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 122.6953 calculate D2E/DX2 analytically ! ! A15 A(6,8,13) 89.4449 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2903 calculate D2E/DX2 analytically ! ! A17 A(9,8,13) 86.0413 calculate D2E/DX2 analytically ! ! A18 A(10,8,13) 109.9901 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 114.152 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 121.8386 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 121.6199 calculate D2E/DX2 analytically ! ! A22 A(8,13,11) 65.6048 calculate D2E/DX2 analytically ! ! A23 A(2,14,11) 98.993 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 70.273 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 121.7948 calculate D2E/DX2 analytically ! ! A26 A(11,14,16) 122.0207 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 114.2286 calculate D2E/DX2 analytically ! ! A28 A(1,15,14) 66.7787 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) -100.5709 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 95.1586 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 163.6136 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -26.5837 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.65 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 170.4527 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -84.7327 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 85.07 calculate D2E/DX2 analytically ! ! D9 D(3,1,15,14) 127.2217 calculate D2E/DX2 analytically ! ! D10 D(4,1,15,14) -110.828 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) -116.0922 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,16) 123.0076 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -170.1953 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.2569 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0326 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.9058 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -171.0234 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 27.5599 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,13) -86.0196 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -1.4497 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -162.8665 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,13) 83.5541 calculate D2E/DX2 analytically ! ! D23 D(6,8,13,11) 111.6932 calculate D2E/DX2 analytically ! ! D24 D(9,8,13,11) -126.512 calculate D2E/DX2 analytically ! ! D25 D(10,8,13,11) -13.148 calculate D2E/DX2 analytically ! ! D26 D(12,11,13,8) 85.4301 calculate D2E/DX2 analytically ! ! D27 D(14,11,13,8) -111.8226 calculate D2E/DX2 analytically ! ! D28 D(12,11,14,2) -73.2775 calculate D2E/DX2 analytically ! ! D29 D(12,11,14,15) 162.1838 calculate D2E/DX2 analytically ! ! D30 D(12,11,14,16) -0.981 calculate D2E/DX2 analytically ! ! D31 D(13,11,14,2) 125.2981 calculate D2E/DX2 analytically ! ! D32 D(13,11,14,15) 0.7593 calculate D2E/DX2 analytically ! ! D33 D(13,11,14,16) -162.4055 calculate D2E/DX2 analytically ! ! D34 D(11,14,15,1) 111.1548 calculate D2E/DX2 analytically ! ! D35 D(16,14,15,1) -84.4664 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 1.298383 0.637445 -0.217478 2 1 0 0.889665 1.569373 -0.593300 3 1 0 2.376242 0.648364 -0.126667 4 6 0 0.588215 -0.521609 -0.187780 5 1 0 1.089901 -1.480986 -0.059857 6 6 0 -0.844874 -0.515778 -0.105279 7 1 0 -1.336970 -1.470615 0.079214 8 6 0 -1.543045 0.651022 -0.048653 9 1 0 -2.605582 0.667934 0.156685 10 1 0 -1.174506 1.576414 -0.480197 11 6 0 -0.715653 1.460961 1.779971 12 1 0 -1.301853 2.350175 1.583213 13 1 0 -1.254176 0.682705 2.307341 14 6 0 0.642910 1.467414 1.711642 15 1 0 1.240865 0.689980 2.170281 16 1 0 1.199685 2.355550 1.442824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084796 0.000000 3 H 1.081734 1.809949 0.000000 4 C 1.359642 2.151168 2.137666 0.000000 5 H 2.134492 3.103118 2.488627 1.090163 0.000000 6 C 2.436403 2.755838 3.425095 1.435473 2.162647 7 H 3.387777 3.827755 4.280235 2.162923 2.430876 8 C 2.846471 2.656707 3.920065 2.436533 3.387918 9 H 3.921972 3.686709 4.989914 3.425494 4.280344 10 H 2.658169 2.067280 3.687014 2.755793 3.827783 11 C 2.953696 2.867266 3.722284 3.082645 3.911527 12 H 3.596826 3.185846 4.398663 3.867289 4.806034 13 H 3.590587 3.714291 4.370985 3.327223 3.972390 14 C 2.199999 2.320353 2.656062 2.750820 3.468584 15 H 2.389030 2.921310 2.562573 2.730267 3.115991 16 H 2.391282 2.204538 2.600398 3.363155 4.121785 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 C 1.360909 2.135453 0.000000 9 H 2.137731 2.487724 1.082328 0.000000 10 H 2.150928 3.102213 1.085543 1.810782 0.000000 11 C 2.734660 3.445686 2.164357 2.614532 2.309163 12 H 3.357607 4.106298 2.368181 2.562153 2.207393 13 H 2.724817 3.099708 2.373849 2.540047 2.928384 14 C 3.073720 3.900867 2.922932 3.689140 2.849393 15 H 3.313961 3.960552 3.560245 4.341683 3.693890 16 H 3.849853 4.788903 3.557034 4.356863 3.153070 11 12 13 14 15 11 C 0.000000 12 H 1.083072 0.000000 13 H 1.083425 1.818541 0.000000 14 C 1.360296 2.139594 2.137653 0.000000 15 H 2.138859 3.092946 2.498814 1.082730 0.000000 16 H 2.140672 2.505480 3.093095 1.082149 1.817969 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 0.555915 -1.385787 0.511146 2 1 0 0.134757 -1.038121 1.448448 3 1 0 0.544254 -2.462698 0.409793 4 6 0 1.319177 -0.598366 -0.292611 5 1 0 1.938900 -1.034507 -1.076309 6 6 0 1.177648 0.830107 -0.288431 7 1 0 1.699323 1.384521 -1.068425 8 6 0 0.270186 1.446302 0.517107 9 1 0 0.055171 2.503162 0.426291 10 1 0 -0.064114 1.019551 1.457602 11 6 0 -1.542171 0.547843 -0.252682 12 1 0 -2.068444 1.073757 0.534398 13 1 0 -1.389064 1.133187 -1.151426 14 6 0 -1.423446 -0.807259 -0.255296 15 1 0 -1.159653 -1.355074 -1.151185 16 1 0 -1.834987 -1.420822 0.535413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3555280 3.7983088 2.4173733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7816003746 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: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene minimum.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) = 0.110011243697 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.39D-01 Max=2.79D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.91D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.62D-03 Max=3.69D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.09D-03 Max=8.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.51D-04 Max=8.49D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.60D-05 Max=2.67D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=7.04D-06 Max=8.15D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.37D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=1.89D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.65D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 51.18 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 -- -1.05919 -0.95681 -0.93232 -0.80525 -0.75245 Alpha occ. eigenvalues -- -0.65943 -0.62061 -0.58886 -0.53550 -0.51464 Alpha occ. eigenvalues -- -0.50641 -0.46101 -0.45676 -0.43946 -0.42887 Alpha occ. eigenvalues -- -0.33438 -0.33059 Alpha virt. eigenvalues -- 0.01645 0.03655 0.09388 0.17830 0.19503 Alpha virt. eigenvalues -- 0.20995 0.21453 0.21679 0.21967 0.22239 Alpha virt. eigenvalues -- 0.22872 0.23639 0.23673 0.23900 0.24602 Alpha virt. eigenvalues -- 0.24612 0.24910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282146 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847670 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141573 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863059 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147487 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862661 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.276284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862807 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847917 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285028 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861565 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854792 0.000000 0.000000 0.000000 14 C 0.000000 4.288482 0.000000 0.000000 15 H 0.000000 0.000000 0.854550 0.000000 16 H 0.000000 0.000000 0.000000 0.861673 Mulliken charges: 1 1 C -0.282146 2 H 0.152330 3 H 0.137692 4 C -0.141573 5 H 0.136941 6 C -0.147487 7 H 0.137339 8 C -0.276284 9 H 0.137193 10 H 0.152083 11 C -0.285028 12 H 0.138435 13 H 0.145208 14 C -0.288482 15 H 0.145450 16 H 0.138327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007877 4 C -0.004632 6 C -0.010147 8 C 0.012992 11 C -0.001385 14 C -0.004704 APT charges: 1 1 C -0.270326 2 H 0.133077 3 H 0.167143 4 C -0.175163 5 H 0.152620 6 C -0.193194 7 H 0.154787 8 C -0.256947 9 H 0.167510 10 H 0.131567 11 C -0.300657 12 H 0.155818 13 H 0.141624 14 C -0.305785 15 H 0.142122 16 H 0.155757 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029895 4 C -0.022543 6 C -0.038407 8 C 0.042131 11 C -0.003214 14 C -0.007906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3629 Y= -0.0095 Z= 0.1387 Tot= 0.3887 N-N= 1.437816003746D+02 E-N=-2.455507903609D+02 KE=-2.102730323444D+01 Exact polarizability: 53.448 -1.175 66.501 -11.284 -1.173 33.601 Approx polarizability: 42.320 -1.193 57.485 -11.788 -1.192 25.733 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 --- -506.4734 -89.6772 -81.8250 -39.7843 -0.0156 0.0118 Low frequencies --- 0.0513 110.6408 214.9884 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6071728 4.2420069 3.8434923 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 -- -506.4727 106.8866 213.8760 Red. masses -- 7.8066 2.0288 4.1139 Frc consts -- 1.1798 0.0137 0.1109 IR Inten -- 12.8263 0.2777 1.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.10 0.11 -0.05 0.04 0.07 0.22 -0.13 0.07 2 1 -0.16 -0.02 -0.15 -0.09 0.10 0.03 0.04 -0.14 -0.02 3 1 0.30 -0.09 0.15 -0.05 0.03 0.14 0.32 -0.12 0.08 4 6 0.01 -0.08 0.02 -0.01 -0.02 0.05 0.13 -0.06 0.06 5 1 -0.04 0.04 -0.09 0.02 -0.08 0.10 0.26 -0.01 0.13 6 6 -0.01 0.08 0.02 0.01 -0.02 -0.05 -0.11 -0.09 -0.06 7 1 -0.03 -0.05 -0.10 0.00 -0.09 -0.10 -0.25 -0.06 -0.13 8 6 0.34 0.16 0.12 0.04 0.05 -0.07 -0.19 -0.16 -0.07 9 1 0.27 0.14 0.15 0.04 0.04 -0.14 -0.26 -0.17 -0.08 10 1 -0.16 -0.02 -0.15 0.07 0.11 -0.02 -0.02 -0.15 0.01 11 6 -0.36 -0.12 -0.14 -0.06 -0.03 0.18 -0.06 0.21 0.03 12 1 0.05 0.04 0.02 -0.02 -0.28 0.37 -0.16 0.13 0.02 13 1 0.07 0.04 0.04 -0.20 0.22 0.31 -0.20 0.24 0.01 14 6 -0.36 0.05 -0.13 0.06 -0.01 -0.17 0.02 0.22 -0.02 15 1 0.07 -0.03 0.04 0.15 0.25 -0.31 0.15 0.27 -0.01 16 1 0.05 -0.03 0.02 0.08 -0.27 -0.36 0.12 0.16 -0.02 4 5 6 A A A Frequencies -- 248.3560 332.0390 358.2563 Red. masses -- 2.8390 2.7258 1.9138 Frc consts -- 0.1032 0.1771 0.1447 IR Inten -- 0.6573 0.7552 0.8911 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.17 -0.04 0.23 0.03 -0.05 0.00 -0.06 2 1 0.15 0.18 0.17 -0.06 0.48 -0.06 -0.29 -0.03 -0.16 3 1 0.04 0.04 0.33 -0.13 0.21 0.27 0.08 0.00 -0.04 4 6 -0.16 -0.02 -0.09 0.12 0.01 -0.04 0.10 0.03 0.10 5 1 -0.36 -0.06 -0.22 0.18 -0.09 0.08 0.39 0.03 0.34 6 6 -0.15 -0.01 -0.09 0.11 0.01 -0.05 -0.12 0.01 -0.10 7 1 -0.35 0.00 -0.21 0.12 0.12 0.05 -0.41 -0.06 -0.35 8 6 0.04 -0.05 0.16 0.01 -0.23 0.03 0.05 0.02 0.06 9 1 0.05 -0.04 0.33 -0.09 -0.23 0.27 -0.06 0.00 0.04 10 1 0.16 -0.16 0.16 0.06 -0.47 -0.05 0.29 0.05 0.16 11 6 0.11 0.01 -0.08 -0.09 -0.01 0.00 0.11 -0.02 0.02 12 1 0.07 0.01 -0.11 -0.10 0.00 -0.01 0.18 0.04 0.02 13 1 0.16 0.02 -0.07 -0.04 0.00 0.01 0.17 -0.04 0.01 14 6 0.11 0.01 -0.08 -0.10 -0.01 0.00 -0.10 -0.04 -0.02 15 1 0.17 0.02 -0.07 -0.07 -0.02 0.01 -0.15 -0.07 -0.01 16 1 0.07 0.00 -0.11 -0.12 -0.02 -0.02 -0.18 0.00 -0.03 7 8 9 A A A Frequencies -- 470.1308 581.2366 602.8278 Red. masses -- 3.5691 2.3713 1.0681 Frc consts -- 0.4648 0.4720 0.2287 IR Inten -- 5.0830 1.8533 1.8042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.09 -0.03 -0.09 0.06 0.00 0.01 0.01 2 1 -0.08 -0.05 -0.04 -0.09 -0.48 0.16 0.06 0.02 0.04 3 1 -0.16 0.00 -0.15 0.18 -0.07 -0.29 -0.06 0.02 -0.02 4 6 0.06 -0.02 0.06 -0.13 0.12 0.14 0.01 0.00 0.02 5 1 0.23 -0.04 0.21 -0.19 0.03 0.11 -0.03 0.00 -0.01 6 6 -0.05 -0.03 -0.06 0.10 0.14 -0.14 0.00 0.00 0.02 7 1 -0.22 -0.08 -0.21 0.18 0.07 -0.10 -0.04 -0.01 -0.01 8 6 0.13 0.02 0.09 0.04 -0.08 -0.06 0.00 -0.01 0.01 9 1 0.13 0.01 0.15 -0.16 -0.11 0.29 -0.05 -0.02 -0.02 10 1 0.08 -0.05 0.04 0.18 -0.46 -0.16 0.05 0.01 0.04 11 6 -0.26 0.00 -0.11 0.00 0.00 0.00 0.01 0.00 -0.04 12 1 -0.30 0.00 -0.15 0.01 0.00 0.01 0.42 0.01 0.24 13 1 -0.30 -0.02 -0.11 -0.03 0.00 -0.01 -0.46 -0.01 -0.12 14 6 0.26 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.04 15 1 0.31 0.04 0.12 -0.01 0.00 0.00 -0.48 -0.07 -0.13 16 1 0.32 0.05 0.16 0.02 0.00 0.01 0.44 0.07 0.25 10 11 12 A A A Frequencies -- 671.4949 778.8004 847.9291 Red. masses -- 1.1311 1.2411 1.0430 Frc consts -- 0.3005 0.4435 0.4418 IR Inten -- 25.5231 0.3046 12.1159 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 0.33 -0.10 0.20 -0.35 0.07 -0.20 -0.01 -0.01 -0.01 3 1 -0.36 0.05 -0.31 0.41 -0.05 0.33 -0.01 0.00 0.00 4 6 0.05 0.01 0.04 -0.08 0.01 -0.05 0.00 0.00 0.00 5 1 -0.28 0.01 -0.23 0.01 0.01 0.02 -0.03 0.00 -0.03 6 6 0.05 0.00 0.03 0.08 0.02 0.05 0.00 0.00 0.00 7 1 -0.28 -0.06 -0.23 -0.06 0.00 -0.06 -0.03 0.00 -0.02 8 6 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 9 1 -0.30 -0.11 -0.28 -0.42 -0.14 -0.36 0.00 0.00 0.00 10 1 0.27 0.14 0.17 0.35 0.16 0.21 -0.01 0.00 -0.01 11 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 12 1 -0.09 0.00 -0.06 -0.03 0.01 -0.02 -0.11 -0.44 0.21 13 1 0.07 -0.01 0.00 -0.04 -0.02 -0.03 -0.07 0.42 0.26 14 6 -0.03 0.00 -0.01 0.02 0.01 0.01 0.02 0.00 -0.04 15 1 0.06 0.03 -0.01 0.05 -0.01 0.03 0.04 -0.42 0.27 16 1 -0.10 -0.02 -0.07 0.03 0.01 0.02 -0.22 0.41 0.20 13 14 15 A A A Frequencies -- 912.8842 939.0750 944.6922 Red. masses -- 1.2992 1.1956 1.0446 Frc consts -- 0.6379 0.6212 0.5493 IR Inten -- 2.1871 31.8010 0.4613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.03 0.02 0.00 0.04 0.00 0.00 0.00 2 1 -0.08 -0.37 0.12 0.27 -0.08 0.17 -0.05 -0.02 -0.02 3 1 0.49 0.08 -0.24 -0.16 0.02 -0.18 0.00 0.00 -0.03 4 6 0.00 0.06 0.00 -0.06 0.01 -0.06 0.01 0.00 0.00 5 1 -0.07 -0.06 0.00 0.43 -0.03 0.36 -0.06 0.01 -0.07 6 6 0.01 -0.06 -0.01 -0.05 -0.02 -0.06 -0.01 0.00 0.00 7 1 -0.08 0.04 0.00 0.41 0.12 0.36 0.06 0.02 0.07 8 6 0.01 -0.09 0.03 0.03 0.00 0.04 0.00 0.00 0.00 9 1 0.50 0.02 -0.23 -0.16 -0.05 -0.19 0.01 0.00 0.03 10 1 -0.15 0.34 0.12 0.26 0.14 0.17 0.06 -0.01 0.02 11 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 12 1 -0.10 -0.01 -0.05 -0.04 -0.03 -0.01 0.46 0.07 0.24 13 1 -0.11 -0.01 -0.03 -0.02 0.02 0.00 -0.46 -0.07 -0.15 14 6 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 15 1 -0.11 -0.01 -0.04 -0.01 -0.02 0.00 0.44 0.04 0.13 16 1 -0.09 -0.01 -0.04 -0.04 0.02 -0.01 -0.44 -0.04 -0.23 16 17 18 A A A Frequencies -- 980.0903 991.1298 1043.5722 Red. masses -- 1.4452 1.1180 1.4385 Frc consts -- 0.8179 0.6471 0.9230 IR Inten -- 0.4221 4.2451 7.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 -0.02 -0.05 -0.02 0.03 0.09 0.05 2 1 0.18 0.03 0.07 0.37 0.07 0.12 -0.37 -0.25 -0.04 3 1 -0.18 0.00 -0.05 0.22 -0.07 0.31 0.08 0.10 -0.42 4 6 -0.11 0.01 -0.08 0.03 0.01 0.02 0.01 -0.05 -0.07 5 1 0.48 0.03 0.39 -0.01 0.06 -0.05 0.01 -0.20 0.02 6 6 0.10 0.03 0.08 0.02 -0.01 0.01 0.00 -0.06 0.06 7 1 -0.48 -0.08 -0.40 0.04 -0.06 -0.02 0.03 -0.19 -0.02 8 6 -0.02 -0.02 -0.03 -0.02 0.05 -0.02 -0.04 0.09 -0.05 9 1 0.21 0.04 0.09 0.17 0.10 0.30 -0.11 0.08 0.42 10 1 -0.14 0.00 -0.06 0.39 0.00 0.12 0.42 -0.17 0.04 11 6 0.01 0.00 -0.01 -0.02 0.03 -0.01 0.02 0.00 0.01 12 1 0.04 -0.01 0.03 -0.28 -0.04 -0.14 -0.16 -0.03 -0.09 13 1 -0.11 -0.01 -0.03 -0.28 -0.03 -0.09 -0.11 -0.05 -0.05 14 6 -0.01 0.00 0.01 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 15 1 0.08 0.01 0.02 -0.29 -0.02 -0.09 0.11 -0.03 0.04 16 1 -0.07 -0.02 -0.05 -0.29 0.00 -0.14 0.15 0.00 0.08 19 20 21 A A A Frequencies -- 1047.5513 1089.8234 1099.3541 Red. masses -- 1.2226 1.3081 1.2256 Frc consts -- 0.7905 0.9154 0.8727 IR Inten -- 8.9006 32.5923 139.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.09 0.03 -0.05 0.03 0.00 0.03 2 1 -0.18 0.19 -0.17 0.45 -0.10 0.23 -0.15 -0.03 -0.05 3 1 -0.34 -0.03 0.03 0.39 0.00 0.14 -0.08 0.01 -0.08 4 6 -0.01 0.03 0.03 0.01 -0.01 0.01 0.01 -0.02 -0.02 5 1 -0.07 0.09 -0.05 0.04 -0.05 0.05 -0.01 -0.08 0.01 6 6 0.01 0.03 -0.03 -0.01 -0.02 0.01 0.00 0.01 -0.02 7 1 0.05 0.10 0.05 -0.01 -0.09 -0.04 -0.04 0.02 -0.03 8 6 -0.02 -0.05 0.01 0.03 0.03 0.01 0.07 0.03 0.06 9 1 0.36 0.05 -0.02 -0.20 -0.03 -0.03 -0.31 -0.07 -0.16 10 1 0.16 0.23 0.17 -0.17 -0.13 -0.12 -0.41 -0.12 -0.19 11 6 0.06 0.00 0.03 0.06 0.01 0.01 0.08 0.02 0.03 12 1 -0.29 -0.05 -0.17 -0.06 -0.05 -0.02 -0.39 -0.11 -0.19 13 1 -0.33 -0.10 -0.11 -0.14 0.02 -0.02 -0.49 -0.09 -0.14 14 6 -0.06 -0.01 -0.03 -0.10 0.00 -0.03 0.01 0.00 0.01 15 1 0.35 -0.04 0.11 0.47 0.03 0.12 -0.22 0.04 -0.08 16 1 0.30 0.00 0.16 0.36 -0.05 0.16 -0.20 -0.01 -0.11 22 23 24 A A A Frequencies -- 1132.3602 1166.6342 1253.9866 Red. masses -- 1.5245 1.3804 1.1439 Frc consts -- 1.1517 1.1070 1.0598 IR Inten -- 0.3933 3.3248 0.8091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.04 -0.02 -0.04 0.00 0.05 2 1 0.06 -0.03 0.04 0.00 0.21 -0.08 -0.09 -0.21 0.10 3 1 0.02 0.00 0.02 0.00 0.06 -0.12 -0.03 -0.01 0.07 4 6 0.00 0.00 0.00 -0.07 0.08 0.04 0.01 -0.04 -0.02 5 1 0.02 0.00 0.01 0.11 0.62 -0.12 0.19 0.58 -0.21 6 6 0.00 0.00 0.00 -0.05 -0.10 0.04 -0.01 -0.04 0.02 7 1 -0.02 0.00 -0.01 0.23 -0.58 -0.13 -0.30 0.54 0.22 8 6 0.01 0.00 0.00 0.04 -0.03 -0.02 0.04 0.01 -0.05 9 1 -0.03 -0.01 -0.02 0.01 -0.06 -0.12 0.03 0.00 -0.07 10 1 -0.07 -0.05 -0.04 0.04 -0.21 -0.09 0.13 -0.19 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.09 0.47 -0.13 -0.03 -0.01 -0.02 -0.03 0.00 -0.02 13 1 0.01 -0.44 -0.18 -0.03 0.00 0.00 -0.01 0.01 0.00 14 6 0.05 0.01 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.05 -0.43 0.18 -0.02 0.00 0.00 0.01 0.01 -0.01 16 1 -0.18 0.44 0.13 -0.02 0.00 -0.01 0.03 0.00 0.02 25 26 27 A A A Frequencies -- 1298.6791 1315.2392 1328.2107 Red. masses -- 1.2041 1.0219 1.1118 Frc consts -- 1.1965 1.0416 1.1556 IR Inten -- 2.9409 0.0606 9.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.00 0.00 0.01 -0.01 -0.01 0.01 2 1 0.11 0.43 -0.13 -0.03 -0.04 0.01 0.04 0.17 -0.03 3 1 0.13 0.02 -0.26 -0.03 0.00 0.01 0.10 0.01 -0.16 4 6 -0.04 0.06 0.04 0.01 -0.01 -0.01 -0.01 -0.01 0.01 5 1 -0.16 -0.37 0.17 0.02 0.04 -0.02 0.02 0.08 -0.02 6 6 -0.03 -0.07 0.04 0.00 0.01 -0.01 0.01 -0.01 -0.01 7 1 -0.23 0.32 0.17 0.03 -0.03 -0.02 -0.03 0.07 0.02 8 6 0.02 0.02 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 9 1 0.14 0.01 -0.26 -0.04 0.00 0.01 -0.10 -0.02 0.16 10 1 0.19 -0.40 -0.14 -0.03 0.04 0.01 -0.08 0.16 0.03 11 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.00 12 1 -0.01 0.05 -0.04 0.05 0.44 -0.24 -0.05 -0.35 0.25 13 1 -0.02 0.06 0.03 -0.15 0.43 0.24 0.15 -0.35 -0.24 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.06 0.00 15 1 -0.01 -0.06 0.03 -0.06 -0.42 0.22 -0.09 -0.40 0.25 16 1 0.00 -0.05 -0.04 0.12 -0.40 -0.23 0.12 -0.36 -0.26 28 29 30 A A A Frequencies -- 1330.2601 1372.4342 1543.8409 Red. masses -- 1.0970 1.8473 5.9913 Frc consts -- 1.1437 2.0500 8.4135 IR Inten -- 21.2907 19.7160 0.9131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.07 0.03 -0.08 -0.04 -0.14 0.14 2 1 0.08 0.42 -0.09 -0.06 -0.32 0.01 -0.23 0.11 -0.04 3 1 0.25 0.01 -0.38 -0.33 0.01 0.43 -0.09 -0.10 -0.05 4 6 -0.02 -0.03 0.02 -0.04 0.15 0.03 0.10 0.19 -0.11 5 1 0.02 0.15 -0.04 -0.11 -0.20 0.14 0.02 0.05 -0.12 6 6 0.02 -0.03 -0.02 -0.01 -0.16 0.03 0.14 -0.18 -0.12 7 1 -0.06 0.14 0.04 -0.15 0.17 0.14 0.03 -0.03 -0.12 8 6 0.02 -0.02 -0.03 0.08 -0.02 -0.08 -0.08 0.13 0.15 9 1 -0.25 -0.04 0.38 -0.32 -0.08 0.42 -0.12 0.09 -0.06 10 1 -0.16 0.39 0.09 -0.12 0.30 0.01 -0.21 -0.16 -0.04 11 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 0.33 -0.02 12 1 0.03 0.16 -0.11 0.00 0.01 0.00 0.10 0.04 0.28 13 1 -0.06 0.14 0.10 0.00 0.01 0.00 0.24 0.04 -0.13 14 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.35 -0.02 15 1 0.04 0.16 -0.10 0.01 -0.01 0.01 0.24 0.01 -0.13 16 1 -0.06 0.16 0.11 0.01 -0.01 -0.01 0.09 -0.02 0.28 31 32 33 A A A Frequencies -- 1660.7978 1678.0386 2705.6997 Red. masses -- 8.6931 7.6824 1.0859 Frc consts -- 14.1272 12.7454 4.6837 IR Inten -- 2.1123 0.0970 0.8072 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.15 -0.13 -0.20 -0.23 0.23 0.00 0.01 0.01 2 1 0.09 -0.10 -0.05 -0.13 0.15 0.12 0.04 -0.03 -0.08 3 1 0.01 0.10 -0.01 0.03 -0.19 -0.07 0.00 -0.06 0.00 4 6 -0.11 -0.27 0.13 0.24 0.27 -0.26 0.00 0.00 0.00 5 1 -0.05 -0.06 0.11 0.00 -0.33 -0.04 -0.02 0.01 0.02 6 6 -0.20 0.27 0.17 -0.25 0.17 0.24 0.00 0.00 0.00 7 1 -0.05 -0.01 0.11 0.08 -0.33 0.01 0.02 0.03 -0.04 8 6 0.18 -0.15 -0.17 0.21 -0.16 -0.21 0.00 0.01 -0.01 9 1 0.03 -0.13 0.00 0.00 -0.17 0.07 0.03 -0.10 0.00 10 1 0.09 0.14 -0.06 0.08 0.15 -0.11 -0.06 -0.06 0.16 11 6 -0.03 0.40 0.00 0.01 -0.01 0.00 -0.02 0.00 0.06 12 1 -0.10 0.02 0.19 -0.03 -0.02 -0.02 0.25 -0.27 -0.36 13 1 0.09 0.04 -0.19 0.00 -0.01 0.00 0.06 0.28 -0.39 14 6 0.04 -0.40 0.00 -0.01 0.03 0.00 0.02 0.00 -0.05 15 1 0.09 -0.02 -0.19 0.00 -0.01 0.02 -0.11 0.26 0.37 16 1 -0.08 -0.04 0.19 0.04 -0.01 0.00 -0.18 -0.29 0.33 34 35 36 A A A Frequencies -- 2709.5326 2712.3744 2738.0036 Red. masses -- 1.0887 1.0879 1.1065 Frc consts -- 4.7094 4.7156 4.8874 IR Inten -- 21.0318 15.2016 82.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.02 -0.05 -0.04 0.00 0.00 0.00 2 1 -0.18 0.12 0.40 -0.26 0.17 0.56 -0.01 0.00 0.02 3 1 0.02 0.28 0.01 0.02 0.45 0.01 0.00 0.05 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.08 -0.05 -0.09 0.14 -0.10 -0.18 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.10 0.11 -0.15 -0.08 -0.09 0.12 0.02 0.02 -0.02 8 6 0.01 0.05 -0.05 -0.01 -0.03 0.03 0.00 0.00 0.00 9 1 0.11 -0.42 0.01 -0.07 0.28 -0.01 0.01 -0.05 0.00 10 1 -0.22 -0.22 0.58 0.13 0.14 -0.35 -0.01 0.00 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.06 12 1 -0.01 0.01 0.01 0.06 -0.06 -0.08 -0.24 0.27 0.35 13 1 0.00 -0.02 0.04 0.01 0.07 -0.09 -0.06 -0.27 0.37 14 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 -0.06 15 1 0.02 -0.04 -0.06 -0.02 0.05 0.08 -0.12 0.28 0.40 16 1 0.04 0.07 -0.08 -0.03 -0.06 0.06 -0.19 -0.32 0.36 37 38 39 A A A Frequencies -- 2751.7247 2760.9092 2764.9070 Red. masses -- 1.0741 1.0742 1.0528 Frc consts -- 4.7921 4.8242 4.7422 IR Inten -- 47.8582 127.0810 56.6979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 2 1 -0.06 0.03 0.13 -0.03 0.01 0.07 -0.04 0.03 0.08 3 1 0.01 0.16 0.01 0.01 0.17 0.01 0.00 -0.06 -0.01 4 6 0.03 -0.02 -0.04 0.03 -0.01 -0.04 0.01 -0.01 -0.02 5 1 -0.39 0.27 0.49 -0.35 0.24 0.43 -0.16 0.11 0.19 6 6 -0.02 -0.03 0.03 0.03 0.02 -0.04 0.01 0.01 -0.02 7 1 0.32 0.33 -0.47 -0.30 -0.31 0.44 -0.15 -0.15 0.22 8 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.02 -0.02 9 1 -0.04 0.15 -0.01 0.04 -0.19 0.01 -0.08 0.40 -0.04 10 1 0.04 0.04 -0.12 -0.02 -0.01 0.05 -0.11 -0.14 0.30 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.03 -0.01 12 1 -0.01 0.01 0.01 -0.11 0.11 0.17 0.20 -0.19 -0.30 13 1 0.00 0.02 -0.03 0.03 0.12 -0.18 -0.07 -0.25 0.39 14 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 15 1 -0.01 0.02 0.03 0.05 -0.09 -0.16 -0.07 0.14 0.24 16 1 0.01 0.01 -0.02 -0.08 -0.11 0.15 0.09 0.13 -0.18 40 41 42 A A A Frequencies -- 2766.7153 2774.7315 2777.3714 Red. masses -- 1.0525 1.0518 1.0533 Frc consts -- 4.7469 4.7711 4.7869 IR Inten -- 43.0044 38.3549 152.7728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.01 0.03 -0.02 0.01 0.02 -0.01 2 1 0.16 -0.14 -0.36 -0.12 0.10 0.26 -0.10 0.08 0.22 3 1 0.01 0.55 0.05 -0.01 -0.47 -0.04 -0.01 -0.33 -0.03 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 -0.04 -0.08 0.03 -0.02 -0.04 -0.02 0.01 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.03 -0.04 0.02 0.02 -0.03 0.03 0.03 -0.05 8 6 0.02 -0.02 -0.02 0.02 -0.03 -0.02 -0.01 0.00 0.01 9 1 -0.09 0.42 -0.03 -0.11 0.51 -0.04 0.02 -0.10 0.01 10 1 -0.09 -0.12 0.25 -0.11 -0.14 0.30 0.03 0.04 -0.09 11 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 12 1 0.01 -0.01 -0.02 -0.18 0.17 0.26 0.17 -0.17 -0.26 13 1 -0.01 -0.02 0.03 0.05 0.19 -0.29 -0.05 -0.20 0.30 14 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.00 15 1 0.09 -0.18 -0.29 0.02 -0.05 -0.08 0.13 -0.26 -0.43 16 1 -0.12 -0.18 0.23 -0.05 -0.07 0.09 -0.20 -0.29 0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 414.35647 475.14336 746.57118 X 0.99879 -0.03969 -0.02898 Y 0.03961 0.99921 -0.00311 Z 0.02908 0.00196 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20903 0.18229 0.11602 Rotational constants (GHZ): 4.35553 3.79831 2.41737 1 imaginary frequencies ignored. Zero-point vibrational energy 339754.1 (Joules/Mol) 81.20319 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 153.79 307.72 357.33 477.73 515.45 (Kelvin) 676.41 836.27 867.33 966.13 1120.52 1219.98 1313.44 1351.12 1359.20 1410.13 1426.01 1501.47 1507.19 1568.01 1581.72 1629.21 1678.52 1804.20 1868.51 1892.33 1911.00 1913.95 1974.62 2221.24 2389.51 2414.32 3892.89 3898.41 3902.50 3939.37 3959.11 3972.33 3978.08 3980.68 3992.21 3996.01 Zero-point correction= 0.129406 (Hartree/Particle) Thermal correction to Energy= 0.136021 Thermal correction to Enthalpy= 0.136965 Thermal correction to Gibbs Free Energy= 0.099616 Sum of electronic and zero-point Energies= 0.239417 Sum of electronic and thermal Energies= 0.246032 Sum of electronic and thermal Enthalpies= 0.246976 Sum of electronic and thermal Free Energies= 0.209627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.354 25.090 78.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.488 Vibrational 83.577 19.128 12.990 Vibration 1 0.606 1.944 3.325 Vibration 2 0.644 1.820 2.010 Vibration 3 0.662 1.765 1.742 Vibration 4 0.714 1.612 1.250 Vibration 5 0.733 1.558 1.130 Vibration 6 0.827 1.316 0.737 Vibration 7 0.938 1.072 0.483 Vibration 8 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.151349D-45 -45.820020 -105.504496 Total V=0 0.503801D+14 13.702259 31.550618 Vib (Bot) 0.377312D-58 -58.423299 -134.524618 Vib (Bot) 1 0.191741D+01 0.282715 0.650975 Vib (Bot) 2 0.927198D+00 -0.032828 -0.075588 Vib (Bot) 3 0.786465D+00 -0.104321 -0.240207 Vib (Bot) 4 0.562017D+00 -0.250251 -0.576223 Vib (Bot) 5 0.512212D+00 -0.290550 -0.669017 Vib (Bot) 6 0.358742D+00 -0.445218 -1.025152 Vib (Bot) 7 0.261844D+00 -0.581957 -1.340006 Vib (Bot) 8 0.246978D+00 -0.607341 -1.398455 Vib (V=0) 0.125597D+02 1.098981 2.530496 Vib (V=0) 1 0.248153D+01 0.394719 0.908875 Vib (V=0) 2 0.155342D+01 0.191289 0.440460 Vib (V=0) 3 0.143195D+01 0.155927 0.359036 Vib (V=0) 4 0.125224D+01 0.097687 0.224933 Vib (V=0) 5 0.121579D+01 0.084860 0.195397 Vib (V=0) 6 0.111538D+01 0.047424 0.109198 Vib (V=0) 7 0.106441D+01 0.027110 0.062424 Vib (V=0) 8 0.105767D+01 0.024351 0.056070 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.137240D+06 5.137481 11.829488 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005160462 -0.006617297 -0.015189206 2 1 0.000009087 0.000020879 -0.000010769 3 1 -0.000003862 0.000019229 -0.000032728 4 6 0.000035853 0.000026363 -0.000007618 5 1 -0.000005560 -0.000002486 0.000001469 6 6 -0.000016662 0.000015213 0.000002998 7 1 0.000007485 -0.000005461 0.000010500 8 6 -0.007315567 -0.007204397 -0.016202864 9 1 0.000000093 0.000016977 -0.000009839 10 1 -0.000008494 0.000014266 -0.000013073 11 6 0.007324855 0.007215308 0.016188121 12 1 0.000005408 -0.000008749 -0.000002830 13 1 -0.000003393 -0.000030652 0.000035240 14 6 -0.005196731 0.006539841 0.015236160 15 1 -0.000007332 -0.000002821 -0.000008620 16 1 0.000014359 0.000003785 0.000003058 ------------------------------------------------------------------- Cartesian Forces: Max 0.016202864 RMS 0.005281214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013266894 RMS 0.002252984 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 --- 0.00443 0.00745 0.01039 0.01366 0.01562 Eigenvalues --- 0.01625 0.02004 0.02226 0.02241 0.02519 Eigenvalues --- 0.02653 0.02911 0.03762 0.03993 0.04564 Eigenvalues --- 0.04890 0.06531 0.06665 0.07591 0.07629 Eigenvalues --- 0.08425 0.10206 0.10623 0.11020 0.11255 Eigenvalues --- 0.13408 0.22622 0.23311 0.24890 0.26211 Eigenvalues --- 0.26702 0.27041 0.27234 0.27561 0.27806 Eigenvalues --- 0.27962 0.40041 0.61299 0.62559 0.68103 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 50.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043718 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04997 0.00075 0.00000 0.00010 0.00010 2.05007 R2 2.04418 -0.00001 0.00000 -0.00003 -0.00003 2.04415 R3 2.56935 0.00082 0.00000 -0.00008 -0.00008 2.56927 R4 4.15740 0.00961 0.00000 0.00000 0.00000 4.15740 R5 4.51461 0.00366 0.00000 0.00005 0.00005 4.51466 R6 4.38483 0.00415 0.00000 0.00000 0.00000 4.38483 R7 5.52048 -0.00067 0.00000 0.00016 0.00016 5.52064 R8 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R9 2.71265 0.00110 0.00000 0.00007 0.00007 2.71272 R10 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R11 2.57174 0.00027 0.00000 -0.00004 -0.00004 2.57170 R12 2.04530 0.00000 0.00000 -0.00001 -0.00001 2.04529 R13 2.05138 0.00001 0.00000 0.00007 0.00007 2.05145 R14 4.09004 0.01327 0.00000 0.00000 0.00000 4.09004 R15 4.48592 0.00477 0.00000 0.00054 0.00054 4.48647 R16 2.04671 -0.00001 0.00000 -0.00007 -0.00007 2.04664 R17 2.04738 -0.00030 0.00000 0.00016 0.00016 2.04754 R18 2.57059 -0.00110 0.00000 0.00000 0.00000 2.57058 R19 2.04606 0.00012 0.00000 0.00000 0.00000 2.04606 R20 2.04497 0.00001 0.00000 0.00002 0.00002 2.04499 A1 1.97777 -0.00005 0.00000 -0.00043 -0.00043 1.97734 A2 2.14494 0.00071 0.00000 0.00009 0.00009 2.14503 A3 2.12612 -0.00025 0.00000 0.00023 0.00023 2.12636 A4 1.51062 0.00053 0.00000 0.00095 0.00095 1.51157 A5 1.55514 0.00073 0.00000 -0.00049 -0.00049 1.55465 A6 1.22194 0.00287 0.00000 -0.00001 -0.00001 1.22193 A7 2.10877 -0.00077 0.00000 0.00011 0.00011 2.10888 A8 2.11676 0.00118 0.00000 -0.00009 -0.00009 2.11668 A9 2.04458 -0.00046 0.00000 -0.00003 -0.00003 2.04456 A10 2.04533 -0.00047 0.00000 -0.00008 -0.00008 2.04524 A11 2.11535 0.00059 0.00000 -0.00003 -0.00003 2.11532 A12 2.10882 -0.00008 0.00000 0.00010 0.00010 2.10892 A13 2.12343 0.00061 0.00000 0.00020 0.00020 2.12362 A14 2.14144 -0.00070 0.00000 0.00004 0.00004 2.14147 A15 1.56111 0.00103 0.00000 -0.00023 -0.00023 1.56088 A16 1.97729 0.00003 0.00000 -0.00026 -0.00026 1.97703 A17 1.50170 0.00031 0.00000 -0.00004 -0.00004 1.50167 A18 1.91969 -0.00102 0.00000 0.00040 0.00040 1.92008 A19 1.99233 -0.00002 0.00000 0.00011 0.00011 1.99244 A20 2.12649 0.00024 0.00000 0.00011 0.00011 2.12660 A21 2.12267 0.00023 0.00000 -0.00024 -0.00024 2.12243 A22 1.14502 0.00442 0.00000 -0.00024 -0.00024 1.14478 A23 1.72775 0.00017 0.00000 -0.00009 -0.00009 1.72767 A24 1.22650 0.00129 0.00000 0.00002 0.00002 1.22652 A25 2.12572 0.00103 0.00000 -0.00010 -0.00010 2.12562 A26 2.12966 0.00000 0.00000 0.00017 0.00017 2.12983 A27 1.99367 -0.00060 0.00000 -0.00006 -0.00006 1.99361 A28 1.16551 0.00310 0.00000 -0.00002 -0.00002 1.16549 D1 -1.75529 0.00075 0.00000 -0.00070 -0.00070 -1.75599 D2 1.66083 -0.00081 0.00000 -0.00031 -0.00031 1.66052 D3 2.85560 0.00204 0.00000 0.00011 0.00011 2.85571 D4 -0.46397 0.00169 0.00000 0.00009 0.00009 -0.46388 D5 0.01134 0.00031 0.00000 0.00064 0.00064 0.01198 D6 2.97496 -0.00004 0.00000 0.00062 0.00062 2.97558 D7 -1.47886 -0.00078 0.00000 -0.00016 -0.00016 -1.47903 D8 1.48475 -0.00113 0.00000 -0.00018 -0.00018 1.48457 D9 2.22044 0.00000 0.00000 -0.00069 -0.00069 2.21975 D10 -1.93431 -0.00034 0.00000 -0.00047 -0.00047 -1.93478 D11 -2.02619 0.00045 0.00000 -0.00045 -0.00045 -2.02664 D12 2.14689 0.00054 0.00000 -0.00065 -0.00065 2.14623 D13 -2.97047 0.00114 0.00000 0.00060 0.00060 -2.96986 D14 -0.00448 0.00133 0.00000 0.00054 0.00054 -0.00395 D15 -0.00057 0.00076 0.00000 0.00060 0.00060 0.00003 D16 2.96541 0.00095 0.00000 0.00053 0.00053 2.96595 D17 -2.98492 0.00005 0.00000 -0.00037 -0.00037 -2.98529 D18 0.48101 0.00030 0.00000 -0.00023 -0.00023 0.48078 D19 -1.50133 0.00102 0.00000 -0.00057 -0.00057 -1.50189 D20 -0.02530 0.00021 0.00000 -0.00046 -0.00046 -0.02576 D21 -2.84256 0.00046 0.00000 -0.00032 -0.00032 -2.84287 D22 1.45829 0.00118 0.00000 -0.00065 -0.00065 1.45764 D23 1.94941 -0.00106 0.00000 -0.00003 -0.00003 1.94938 D24 -2.20805 -0.00056 0.00000 0.00019 0.00019 -2.20786 D25 -0.22948 -0.00050 0.00000 -0.00007 -0.00007 -0.22954 D26 1.49104 0.00080 0.00000 0.00014 0.00014 1.49118 D27 -1.95167 0.00243 0.00000 0.00011 0.00011 -1.95156 D28 -1.27893 -0.00142 0.00000 0.00042 0.00042 -1.27852 D29 2.83064 0.00194 0.00000 0.00041 0.00041 2.83105 D30 -0.01712 0.00021 0.00000 0.00038 0.00038 -0.01674 D31 2.18686 -0.00314 0.00000 0.00046 0.00046 2.18732 D32 0.01325 0.00022 0.00000 0.00045 0.00045 0.01370 D33 -2.83451 -0.00151 0.00000 0.00043 0.00043 -2.83409 D34 1.94002 -0.00175 0.00000 0.00015 0.00015 1.94016 D35 -1.47422 -0.00007 0.00000 0.00021 0.00021 -1.47401 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001899 0.001800 NO RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-7.983175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|RLJ15|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.2983825631,0.6374448468,-0.2174782256|H,0.8896 653423,1.5693728575,-0.5932996054|H,2.3762423279,0.6483641426,-0.12666 6761|C,0.5882150024,-0.5216094484,-0.1877803524|H,1.0899014836,-1.4809 856458,-0.0598570243|C,-0.8448738468,-0.5157783531,-0.1052792083|H,-1. 3369704632,-1.4706154069,0.0792142807|C,-1.5430454789,0.6510218153,-0. 0486525924|H,-2.6055821055,0.6679341383,0.156685147|H,-1.1745062081,1. 5764141722,-0.4801970865|C,-0.7156533045,1.4609611878,1.7799707092|H,- 1.3018531518,2.3501750671,1.5832130574|H,-1.2541761065,0.6827046735,2. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:39:16 2017.