Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4524. 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 24-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=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=700000,71=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 -1.41291 0.68031 0.01129 H -2.33463 1.22203 -0.03184 C -0.2057 1.33976 0.00513 H -0.19419 2.40864 -0.04238 C -1.35243 -0.8585 0.01369 H -2.14809 -1.56361 -0.10733 C -0.06491 -1.2806 0.0401 H 0.15675 -2.32255 -0.0604 C 1.24241 0.81616 -0.01567 H 1.64472 1.3142 -0.87299 H 1.61864 1.27697 0.87372 C 1.37315 -0.73096 0.00165 H 2.02409 -0.98645 0.81153 H 1.75504 -1.14626 -0.90752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3756 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,9) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3552 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5527 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.8698 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.6692 estimate D2E/DX2 ! ! A3 A(3,1,5) 116.3952 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.2436 estimate D2E/DX2 ! ! A5 A(1,3,9) 131.475 estimate D2E/DX2 ! ! A6 A(4,3,9) 109.204 estimate D2E/DX2 ! ! A7 A(1,5,6) 128.9832 estimate D2E/DX2 ! ! A8 A(1,5,7) 110.3996 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.2269 estimate D2E/DX2 ! ! A10 A(5,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(5,7,12) 140.8523 estimate D2E/DX2 ! ! A12 A(8,7,12) 98.7287 estimate D2E/DX2 ! ! A13 A(3,9,10) 101.8955 estimate D2E/DX2 ! ! A14 A(3,9,11) 99.9616 estimate D2E/DX2 ! ! A15 A(3,9,12) 114.6955 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 116.1707 estimate D2E/DX2 ! ! A18 A(11,9,12) 112.9686 estimate D2E/DX2 ! ! A19 A(7,12,9) 106.0971 estimate D2E/DX2 ! ! A20 A(7,12,13) 117.6432 estimate D2E/DX2 ! ! A21 A(7,12,14) 102.4723 estimate D2E/DX2 ! ! A22 A(9,12,13) 107.3122 estimate D2E/DX2 ! ! A23 A(9,12,14) 114.0355 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0719 estimate D2E/DX2 ! ! D2 D(2,1,3,9) -176.3489 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 177.1987 estimate D2E/DX2 ! ! D4 D(5,1,3,9) 0.7778 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 5.7515 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 178.4712 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -171.3187 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 1.401 estimate D2E/DX2 ! ! D9 D(1,3,9,10) 124.9672 estimate D2E/DX2 ! ! D10 D(1,3,9,11) -122.5218 estimate D2E/DX2 ! ! D11 D(1,3,9,12) -1.4006 estimate D2E/DX2 ! ! D12 D(4,3,9,10) -51.726 estimate D2E/DX2 ! ! D13 D(4,3,9,11) 60.7849 estimate D2E/DX2 ! ! D14 D(4,3,9,12) -178.0939 estimate D2E/DX2 ! ! D15 D(1,5,7,8) -173.4537 estimate D2E/DX2 ! ! D16 D(1,5,7,12) -3.9618 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 0.0 estimate D2E/DX2 ! ! D18 D(6,5,7,12) 169.4919 estimate D2E/DX2 ! ! D19 D(5,7,12,9) 3.2777 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 123.3289 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -116.59 estimate D2E/DX2 ! ! D22 D(8,7,12,9) 174.0723 estimate D2E/DX2 ! ! D23 D(8,7,12,13) -65.8765 estimate D2E/DX2 ! ! D24 D(8,7,12,14) 54.2046 estimate D2E/DX2 ! ! D25 D(3,9,12,7) -0.1593 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -126.7261 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 111.8539 estimate D2E/DX2 ! ! D28 D(10,9,12,7) -118.7648 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 114.6683 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -6.7517 estimate D2E/DX2 ! ! D31 D(11,9,12,7) 113.5249 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -13.042 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -134.4619 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412910 0.680310 0.011293 2 1 0 -2.334634 1.222034 -0.031836 3 6 0 -0.205699 1.339758 0.005131 4 1 0 -0.194195 2.408641 -0.042384 5 6 0 -1.352429 -0.858500 0.013687 6 1 0 -2.148089 -1.563610 -0.107329 7 6 0 -0.064910 -1.280596 0.040105 8 1 0 0.156753 -2.322549 -0.060398 9 6 0 1.242408 0.816162 -0.015666 10 1 0 1.644725 1.314196 -0.872989 11 1 0 1.618638 1.276967 0.873722 12 6 0 1.373152 -0.730962 0.001651 13 1 0 2.024089 -0.986451 0.811531 14 1 0 1.755036 -1.146260 -0.907521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.375598 2.132508 0.000000 4 H 2.115485 2.447372 1.070000 0.000000 5 C 1.540000 2.301179 2.479396 3.466823 0.000000 6 H 2.364262 2.792904 3.495007 4.427268 1.070000 7 C 2.379724 3.379346 2.624367 3.692423 1.355200 8 H 3.389121 4.332654 3.680782 4.744222 2.103938 9 C 2.658929 3.600032 1.540000 2.144885 3.088452 10 H 3.245443 4.068333 2.048369 2.295504 3.806538 11 H 3.207813 4.056034 2.021533 2.325145 3.758606 12 C 3.123128 4.190823 2.603971 3.509362 2.728590 13 H 3.902748 4.958543 3.321670 4.144467 3.471858 14 H 3.770472 4.806354 3.295102 4.145513 3.253885 6 7 8 9 10 6 H 0.000000 7 C 2.107479 0.000000 8 H 2.427032 1.070000 0.000000 9 C 4.143331 2.471556 3.321469 0.000000 10 H 4.822182 3.238756 4.012515 1.070000 0.000000 11 H 4.818669 3.173386 3.995773 1.070000 1.747302 12 C 3.619989 1.540000 2.004152 1.552735 2.240852 13 H 4.310973 2.246227 2.456087 2.131829 2.876544 14 H 4.006104 2.056269 2.157726 2.215692 2.463170 11 12 13 14 11 H 0.000000 12 C 2.202850 0.000000 13 H 2.300288 1.070000 0.000000 14 H 3.010558 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.412910 0.680310 -0.011293 2 1 0 2.334634 1.222034 0.031836 3 6 0 0.205699 1.339758 -0.005131 4 1 0 0.194195 2.408641 0.042384 5 6 0 1.352429 -0.858500 -0.013687 6 1 0 2.148089 -1.563610 0.107329 7 6 0 0.064910 -1.280596 -0.040105 8 1 0 -0.156753 -2.322549 0.060398 9 6 0 -1.242408 0.816162 0.015666 10 1 0 -1.644725 1.314196 0.872989 11 1 0 -1.618638 1.276967 -0.873722 12 6 0 -1.373152 -0.730962 -0.001651 13 1 0 -2.024089 -0.986451 -0.811531 14 1 0 -1.755036 -1.146260 0.907521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3743433 4.4560646 2.5105056 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.6891839488 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.840352270238E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0042 ********************************************************************** 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) Virtual (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 -- -1.38710 -1.16282 -1.14167 -0.90111 -0.81139 Alpha occ. eigenvalues -- -0.64090 -0.62333 -0.57800 -0.53704 -0.50462 Alpha occ. eigenvalues -- -0.49528 -0.46900 -0.43373 -0.41065 -0.40422 Alpha occ. eigenvalues -- -0.32427 Alpha virt. eigenvalues -- 0.02171 0.07500 0.12619 0.13906 0.14719 Alpha virt. eigenvalues -- 0.15565 0.15873 0.17235 0.17619 0.18088 Alpha virt. eigenvalues -- 0.18749 0.19094 0.19413 0.21014 0.21643 Alpha virt. eigenvalues -- 0.22508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135846 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178073 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.892351 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.117868 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849292 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176666 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915667 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129246 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.910872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913322 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.102602 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.901115 0.000000 14 H 0.000000 0.911064 Mulliken charges: 1 1 C -0.135846 2 H 0.133982 3 C -0.178073 4 H 0.107649 5 C -0.117868 6 H 0.150708 7 C -0.176666 8 H 0.084333 9 C -0.129246 10 H 0.089128 11 H 0.086678 12 C -0.102602 13 H 0.098885 14 H 0.088936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001864 3 C -0.070424 5 C 0.032841 7 C -0.092333 9 C 0.046560 12 C 0.085220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4961 Y= -0.0011 Z= 0.2483 Tot= 0.5548 N-N= 1.306891839488D+02 E-N=-2.194283881386D+02 KE=-2.013165108984D+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 0.059361937 -0.049716853 -0.000317492 2 1 -0.016079584 0.002026689 0.001401782 3 6 -0.019162056 -0.044045547 -0.005949171 4 1 -0.003771348 0.024388039 0.000827510 5 6 0.065210313 0.084612691 -0.001306004 6 1 -0.018013308 0.001055430 0.002183618 7 6 0.021222471 -0.016103927 0.001912986 8 1 -0.010123514 -0.036119545 0.002371699 9 6 -0.070244934 -0.026457180 0.001727660 10 1 0.022924403 0.005594303 -0.030070643 11 1 0.024902530 0.007580627 0.031395968 12 6 -0.086074091 0.068943413 -0.000256060 13 1 0.010554565 -0.015325280 0.027718634 14 1 0.019292615 -0.006432860 -0.031640488 ------------------------------------------------------------------- Cartesian Forces: Max 0.086074091 RMS 0.033286448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060695453 RMS 0.018942773 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00720 0.00876 0.01247 0.01380 Eigenvalues --- 0.01613 0.01795 0.03399 0.04057 0.04727 Eigenvalues --- 0.05702 0.08214 0.09030 0.10055 0.11774 Eigenvalues --- 0.15819 0.15916 0.15974 0.15986 0.21870 Eigenvalues --- 0.22001 0.22007 0.27028 0.27763 0.28209 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48063 Eigenvalues --- 0.52509 RFO step: Lambda=-7.30783481D-02 EMin= 2.33413696D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.04413648 RMS(Int)= 0.00142234 Iteration 2 RMS(Cart)= 0.00171385 RMS(Int)= 0.00046395 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00046395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01482 0.00000 0.02180 0.02180 2.04380 R2 2.59950 -0.05207 0.00000 -0.06036 -0.06061 2.53889 R3 2.91018 -0.06070 0.00000 -0.11197 -0.11180 2.79838 R4 2.02201 0.02429 0.00000 0.03571 0.03571 2.05772 R5 2.91018 -0.02952 0.00000 -0.05440 -0.05481 2.85536 R6 2.02201 0.01245 0.00000 0.01831 0.01831 2.04032 R7 2.56096 -0.02885 0.00000 -0.03062 -0.03022 2.53073 R8 2.02201 0.03285 0.00000 0.04831 0.04831 2.07032 R9 2.91018 -0.03632 0.00000 -0.06523 -0.06493 2.84525 R10 2.02201 0.03532 0.00000 0.05194 0.05194 2.07395 R11 2.02201 0.03812 0.00000 0.05606 0.05606 2.07806 R12 2.93424 -0.02004 0.00000 -0.03679 -0.03697 2.89728 R13 2.02201 0.03106 0.00000 0.04568 0.04568 2.06769 R14 2.02201 0.03627 0.00000 0.05334 0.05334 2.07534 A1 2.10958 -0.00040 0.00000 0.00538 0.00544 2.11501 A2 2.14098 -0.01340 0.00000 -0.03129 -0.03125 2.10973 A3 2.03148 0.01388 0.00000 0.02656 0.02636 2.05784 A4 2.08119 0.00392 0.00000 0.00837 0.00868 2.08987 A5 2.29467 -0.01588 0.00000 -0.03887 -0.03964 2.25504 A6 1.90597 0.01207 0.00000 0.03133 0.03166 1.93763 A7 2.25118 -0.02829 0.00000 -0.06869 -0.06903 2.18215 A8 1.92684 0.03129 0.00000 0.06761 0.06808 1.99492 A9 2.09836 -0.00271 0.00000 0.00323 0.00294 2.10130 A10 2.09241 0.00673 0.00000 0.00566 0.00553 2.09794 A11 2.45834 -0.04946 0.00000 -0.10985 -0.10925 2.34909 A12 1.72314 0.04242 0.00000 0.10516 0.10490 1.82804 A13 1.77841 0.01151 0.00000 0.04003 0.04008 1.81849 A14 1.74466 0.00810 0.00000 0.03623 0.03675 1.78141 A15 2.00181 -0.00248 0.00000 -0.00111 -0.00159 2.00022 A16 1.91063 0.00347 0.00000 0.00721 0.00523 1.91586 A17 2.02756 -0.01029 0.00000 -0.03920 -0.03927 1.98829 A18 1.97167 -0.00606 0.00000 -0.02634 -0.02686 1.94481 A19 1.85174 0.02272 0.00000 0.05610 0.05637 1.90811 A20 2.05326 -0.01575 0.00000 -0.05216 -0.05262 2.00064 A21 1.78848 0.00005 0.00000 0.01552 0.01608 1.80456 A22 1.87295 -0.00111 0.00000 0.00497 0.00580 1.87875 A23 1.99029 -0.01054 0.00000 -0.03030 -0.03113 1.95916 A24 1.91063 0.00391 0.00000 0.00357 0.00341 1.91404 D1 0.00125 0.00018 0.00000 -0.00101 -0.00134 -0.00008 D2 -3.07787 -0.00279 0.00000 -0.02125 -0.02143 -3.09930 D3 3.09270 0.00175 0.00000 0.01203 0.01183 3.10453 D4 0.01358 -0.00122 0.00000 -0.00822 -0.00826 0.00531 D5 0.10038 -0.00109 0.00000 -0.00957 -0.00954 0.09084 D6 3.11491 0.00222 0.00000 0.01257 0.01204 3.12695 D7 -2.99008 -0.00312 0.00000 -0.02406 -0.02381 -3.01389 D8 0.02445 0.00019 0.00000 -0.00191 -0.00223 0.02222 D9 2.18109 -0.00287 0.00000 -0.00280 -0.00346 2.17763 D10 -2.13841 0.00643 0.00000 0.02683 0.02704 -2.11136 D11 -0.02445 0.00316 0.00000 0.01794 0.01769 -0.00675 D12 -0.90279 -0.00549 0.00000 -0.02115 -0.02176 -0.92455 D13 1.06090 0.00381 0.00000 0.00849 0.00875 1.06964 D14 -3.10833 0.00054 0.00000 -0.00040 -0.00061 -3.10893 D15 -3.02734 0.00012 0.00000 -0.01185 -0.01274 -3.04007 D16 -0.06915 0.00289 0.00000 0.01134 0.01088 -0.05827 D17 0.00000 0.00065 0.00000 0.00144 0.00140 0.00140 D18 2.95819 0.00342 0.00000 0.02464 0.02501 2.98320 D19 0.05721 -0.00155 0.00000 -0.00300 -0.00247 0.05474 D20 2.15249 0.00453 0.00000 0.01356 0.01304 2.16553 D21 -2.03488 0.00070 0.00000 0.00028 -0.00019 -2.03507 D22 3.03814 0.00044 0.00000 0.01518 0.01552 3.05366 D23 -1.14976 0.00653 0.00000 0.03174 0.03103 -1.11873 D24 0.94605 0.00269 0.00000 0.01845 0.01780 0.96385 D25 -0.00278 -0.00283 0.00000 -0.01348 -0.01357 -0.01635 D26 -2.21179 0.00307 0.00000 0.01253 0.01208 -2.19971 D27 1.95222 0.00562 0.00000 0.02378 0.02328 1.97550 D28 -2.07284 -0.00840 0.00000 -0.03626 -0.03573 -2.10857 D29 2.00134 -0.00250 0.00000 -0.01025 -0.01008 1.99126 D30 -0.11784 0.00006 0.00000 0.00101 0.00112 -0.11672 D31 1.98138 0.00176 0.00000 0.01424 0.01396 1.99534 D32 -0.22763 0.00767 0.00000 0.04025 0.03961 -0.18802 D33 -2.34680 0.01022 0.00000 0.05151 0.05081 -2.29600 Item Value Threshold Converged? Maximum Force 0.060695 0.000450 NO RMS Force 0.018943 0.000300 NO Maximum Displacement 0.145289 0.001800 NO RMS Displacement 0.044439 0.001200 NO Predicted change in Energy=-3.590645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363160 0.654890 0.005212 2 1 0 -2.317001 1.163673 -0.027100 3 6 0 -0.208093 1.341016 -0.005173 4 1 0 -0.226410 2.428963 -0.046865 5 6 0 -1.290644 -0.824147 0.014010 6 1 0 -2.136755 -1.486727 -0.089994 7 6 0 -0.044740 -1.314702 0.037567 8 1 0 0.124552 -2.393560 -0.050023 9 6 0 1.210960 0.822094 -0.015698 10 1 0 1.665021 1.298110 -0.894169 11 1 0 1.624302 1.264401 0.902329 12 6 0 1.331839 -0.706266 -0.004746 13 1 0 1.978141 -0.981836 0.834044 14 1 0 1.753924 -1.096770 -0.940399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081534 0.000000 3 C 1.343524 2.116465 0.000000 4 H 2.107664 2.443751 1.088900 0.000000 5 C 1.480840 2.237527 2.420788 3.423306 0.000000 6 H 2.279042 2.657266 3.423895 4.357052 1.079691 7 C 2.370352 3.362988 2.661080 3.749021 1.339207 8 H 3.392548 4.314581 3.749630 4.835278 2.114222 9 C 2.579630 3.544476 1.510994 2.156162 2.994831 10 H 3.223739 4.077545 2.073815 2.360988 3.750295 11 H 3.178247 4.050661 2.046241 2.383760 3.694327 12 C 3.019249 4.100146 2.561787 3.501368 2.625198 13 H 3.811840 4.877809 3.298416 4.155671 3.373763 14 H 3.698473 4.745118 3.266031 4.141367 3.202282 6 7 8 9 10 6 H 0.000000 7 C 2.102947 0.000000 8 H 2.436689 1.095567 0.000000 9 C 4.067354 2.479015 3.394391 0.000000 10 H 4.780743 3.258557 4.088282 1.097485 0.000000 11 H 4.764342 3.191440 4.066559 1.099664 1.797275 12 C 3.556336 1.505641 2.075223 1.533172 2.218018 13 H 4.247484 2.199369 2.492053 2.136537 2.878005 14 H 4.001579 2.058909 2.264793 2.198163 2.396975 11 12 13 14 11 H 0.000000 12 C 2.189029 0.000000 13 H 2.274961 1.094172 0.000000 14 H 2.997929 1.098224 1.792241 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.368292 0.656826 -0.008271 2 1 0 2.321082 1.167592 0.023747 3 6 0 0.211853 1.340679 -0.001093 4 1 0 0.227962 2.428770 0.037641 5 6 0 1.298724 -0.822371 -0.013103 6 1 0 2.146029 -1.482979 0.093688 7 6 0 0.053826 -1.315466 -0.036751 8 1 0 -0.113424 -2.394415 0.053597 9 6 0 -1.206177 0.818965 0.009219 10 1 0 -1.662198 1.296477 0.885860 11 1 0 -1.619335 1.257937 -0.910490 12 6 0 -1.324007 -0.709657 0.002311 13 1 0 -1.968790 -0.988805 -0.836464 14 1 0 -1.746397 -1.098439 0.938544 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3893524 4.7013042 2.5947358 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4693716704 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000979 0.000543 0.000593 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.476528464483E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0024 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 0.014644893 -0.028478548 0.000328906 2 1 -0.011144467 0.001135539 0.001174073 3 6 0.007276948 -0.004515928 -0.005268848 4 1 -0.002197201 0.011365720 0.000873802 5 6 0.028697211 0.041808104 -0.002855143 6 1 -0.013254628 0.000786705 0.002684095 7 6 0.025808402 -0.030235607 -0.000847381 8 1 -0.008068532 -0.013334860 0.003856776 9 6 -0.040139334 -0.007431779 0.003283365 10 1 0.013519217 0.000312437 -0.012158745 11 1 0.015326315 0.002019295 0.012199133 12 6 -0.048167989 0.038150106 -0.002557071 13 1 0.004839988 -0.010394939 0.012786663 14 1 0.012859178 -0.001186245 -0.013499624 ------------------------------------------------------------------- Cartesian Forces: Max 0.048167989 RMS 0.017465627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032893973 RMS 0.009511007 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.64D-02 DEPred=-3.59D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.5975D-01 Trust test= 1.01D+00 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00730 0.00871 0.01259 0.01373 Eigenvalues --- 0.01580 0.01824 0.03438 0.03877 0.04979 Eigenvalues --- 0.05597 0.08671 0.09192 0.09840 0.11768 Eigenvalues --- 0.15034 0.15940 0.15969 0.15998 0.18219 Eigenvalues --- 0.21986 0.22046 0.27009 0.27782 0.28211 Eigenvalues --- 0.30736 0.36293 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38189 0.49744 Eigenvalues --- 0.61209 RFO step: Lambda=-1.28892512D-02 EMin= 2.33305108D-03 Quartic linear search produced a step of 0.91529. Iteration 1 RMS(Cart)= 0.07019985 RMS(Int)= 0.00499443 Iteration 2 RMS(Cart)= 0.00558650 RMS(Int)= 0.00231406 Iteration 3 RMS(Cart)= 0.00002038 RMS(Int)= 0.00231399 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00231399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04380 0.01033 0.01995 0.01901 0.03896 2.08276 R2 2.53889 -0.00557 -0.05548 0.06358 0.00675 2.54565 R3 2.79838 -0.02079 -0.10233 0.04302 -0.05936 2.73902 R4 2.05772 0.01136 0.03269 0.00393 0.03662 2.09434 R5 2.85536 -0.01412 -0.05017 -0.00665 -0.05813 2.79723 R6 2.04032 0.00965 0.01676 0.02071 0.03747 2.07779 R7 2.53073 -0.00029 -0.02766 0.04105 0.01465 2.54538 R8 2.07032 0.01158 0.04422 -0.01323 0.03099 2.10131 R9 2.84525 -0.01524 -0.05943 0.00197 -0.05603 2.78922 R10 2.07395 0.01546 0.04754 0.00053 0.04807 2.12202 R11 2.07806 0.01676 0.05131 0.00092 0.05223 2.13029 R12 2.89728 -0.00475 -0.03384 0.02256 -0.01127 2.88601 R13 2.06769 0.01528 0.04181 0.00869 0.05050 2.11819 R14 2.07534 0.01687 0.04882 0.00538 0.05420 2.12954 A1 2.11501 0.00048 0.00498 0.00470 0.01023 2.12524 A2 2.10973 -0.00827 -0.02860 -0.02474 -0.05280 2.05693 A3 2.05784 0.00784 0.02413 0.02069 0.04316 2.10100 A4 2.08987 0.00507 0.00794 0.02653 0.03539 2.12526 A5 2.25504 -0.01422 -0.03628 -0.05570 -0.09490 2.16013 A6 1.93763 0.00921 0.02898 0.03026 0.06012 1.99775 A7 2.18215 -0.01836 -0.06318 -0.05190 -0.11683 2.06532 A8 1.99492 0.01913 0.06231 0.04478 0.10737 2.10228 A9 2.10130 -0.00057 0.00269 0.01295 0.01402 2.11532 A10 2.09794 0.00583 0.00506 0.02434 0.02760 2.12554 A11 2.34909 -0.03289 -0.09999 -0.09118 -0.18875 2.16034 A12 1.82804 0.02704 0.09601 0.07353 0.16768 1.99572 A13 1.81849 0.00669 0.03669 0.02960 0.06556 1.88405 A14 1.78141 0.00482 0.03364 0.04421 0.07995 1.86136 A15 2.00022 0.00155 -0.00146 0.02059 0.01866 2.01888 A16 1.91586 0.00078 0.00479 -0.03230 -0.03635 1.87951 A17 1.98829 -0.00761 -0.03594 -0.03874 -0.07511 1.91318 A18 1.94481 -0.00429 -0.02458 -0.01412 -0.04302 1.90179 A19 1.90811 0.01864 0.05159 0.06136 0.11411 2.02222 A20 2.00064 -0.01178 -0.04817 -0.04436 -0.09541 1.90523 A21 1.80456 0.00014 0.01472 0.03321 0.04955 1.85411 A22 1.87875 -0.00085 0.00531 0.00923 0.01735 1.89610 A23 1.95916 -0.00802 -0.02849 -0.02412 -0.05815 1.90102 A24 1.91404 0.00149 0.00312 -0.03662 -0.03370 1.88034 D1 -0.00008 -0.00013 -0.00122 -0.00421 -0.00670 -0.00678 D2 -3.09930 -0.00245 -0.01961 -0.04077 -0.06017 3.12372 D3 3.10453 0.00110 0.01083 0.01533 0.02440 3.12893 D4 0.00531 -0.00121 -0.00756 -0.02123 -0.02907 -0.02375 D5 0.09084 -0.00117 -0.00873 -0.05037 -0.05780 0.03304 D6 3.12695 0.00125 0.01102 0.01471 0.02332 -3.13292 D7 -3.01389 -0.00259 -0.02179 -0.07049 -0.08901 -3.10290 D8 0.02222 -0.00017 -0.00204 -0.00541 -0.00789 0.01433 D9 2.17763 -0.00119 -0.00316 0.02374 0.01751 2.19515 D10 -2.11136 0.00379 0.02475 0.01540 0.03885 -2.07252 D11 -0.00675 0.00255 0.01619 0.03802 0.05200 0.04525 D12 -0.92455 -0.00332 -0.01991 -0.01040 -0.03226 -0.95681 D13 1.06964 0.00167 0.00800 -0.01874 -0.01093 1.05871 D14 -3.10893 0.00042 -0.00056 0.00388 0.00222 -3.10671 D15 -3.04007 -0.00052 -0.01166 -0.05360 -0.06813 -3.10820 D16 -0.05827 0.00208 0.00996 0.01996 0.02771 -0.03056 D17 0.00140 0.00052 0.00128 0.00374 0.00692 0.00832 D18 2.98320 0.00313 0.02289 0.07729 0.10276 3.08596 D19 0.05474 -0.00086 -0.00226 -0.00274 -0.00288 0.05186 D20 2.16553 0.00387 0.01193 0.02458 0.03289 2.19842 D21 -2.03507 -0.00046 -0.00017 -0.02178 -0.02658 -2.06165 D22 3.05366 0.00093 0.01421 0.06208 0.08013 3.13379 D23 -1.11873 0.00566 0.02840 0.08939 0.11590 -1.00283 D24 0.96385 0.00133 0.01629 0.04303 0.05643 1.02028 D25 -0.01635 -0.00220 -0.01242 -0.02537 -0.03908 -0.05542 D26 -2.19971 0.00107 0.01106 -0.01556 -0.00707 -2.20677 D27 1.97550 0.00470 0.02131 0.03861 0.05723 2.03273 D28 -2.10857 -0.00644 -0.03270 -0.05081 -0.08135 -2.18991 D29 1.99126 -0.00317 -0.00923 -0.04099 -0.04934 1.94192 D30 -0.11672 0.00047 0.00103 0.01318 0.01496 -0.10176 D31 1.99534 0.00200 0.01277 0.03473 0.04514 2.04048 D32 -0.18802 0.00527 0.03625 0.04455 0.07715 -0.11087 D33 -2.29600 0.00890 0.04650 0.09872 0.14144 -2.15455 Item Value Threshold Converged? Maximum Force 0.032894 0.000450 NO RMS Force 0.009511 0.000300 NO Maximum Displacement 0.230892 0.001800 NO RMS Displacement 0.070561 0.001200 NO Predicted change in Energy=-2.101151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319903 0.636503 -0.016318 2 1 0 -2.328035 1.081926 -0.018045 3 6 0 -0.208364 1.397328 -0.033667 4 1 0 -0.259205 2.504195 -0.056819 5 6 0 -1.218381 -0.809291 -0.001952 6 1 0 -2.146799 -1.397877 -0.025398 7 6 0 -0.012285 -1.408847 0.010864 8 1 0 0.091796 -2.515742 -0.009541 9 6 0 1.165637 0.847190 -0.010191 10 1 0 1.723475 1.271919 -0.887333 11 1 0 1.653881 1.237652 0.927873 12 6 0 1.268650 -0.676460 -0.026047 13 1 0 1.903423 -1.001614 0.838678 14 1 0 1.788044 -0.997742 -0.973107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102150 0.000000 3 C 1.347098 2.143064 0.000000 4 H 2.148253 2.510859 1.108275 0.000000 5 C 1.449425 2.192782 2.426996 3.449959 0.000000 6 H 2.196029 2.486427 3.401583 4.334762 1.099519 7 C 2.427769 3.401100 2.813370 3.921409 1.346959 8 H 3.453924 4.335766 3.924640 5.032416 2.151418 9 C 2.494461 3.501558 1.480231 2.185867 2.903022 10 H 3.228710 4.148071 2.115769 2.477757 3.710775 11 H 3.177462 4.095688 2.101907 2.496726 3.647525 12 C 2.902511 4.003514 2.546022 3.528718 2.490692 13 H 3.715411 4.793782 3.312938 4.215397 3.238720 14 H 3.639442 4.709487 3.256464 4.158650 3.165003 6 7 8 9 10 6 H 0.000000 7 C 2.134850 0.000000 8 H 2.502236 1.111965 0.000000 9 C 4.001598 2.545122 3.530219 0.000000 10 H 4.780142 3.317548 4.216547 1.122923 0.000000 11 H 4.722277 3.258983 4.172149 1.127301 1.816863 12 C 3.490807 1.475991 2.183625 1.527210 2.178269 13 H 4.160282 2.126276 2.508795 2.164020 2.860148 14 H 4.067093 2.092460 2.471850 2.172181 2.272198 11 12 13 14 11 H 0.000000 12 C 2.173060 0.000000 13 H 2.254893 1.120897 0.000000 14 H 2.937466 1.126905 1.815459 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.280682 0.730103 -0.000154 2 1 0 2.253426 1.248275 0.000795 3 6 0 0.116302 1.407434 0.010651 4 1 0 0.085777 2.515163 0.027351 5 6 0 1.285498 -0.719302 -0.006158 6 1 0 2.254526 -1.238058 0.022477 7 6 0 0.126652 -1.405774 -0.017649 8 1 0 0.103983 -2.517187 0.009108 9 6 0 -1.213596 0.757868 -0.012102 10 1 0 -1.803070 1.145582 0.861485 11 1 0 -1.727031 1.106055 -0.953355 12 6 0 -1.204626 -0.769116 0.012572 13 1 0 -1.811879 -1.144932 -0.851382 14 1 0 -1.701207 -1.122169 0.960558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1339771 5.0043764 2.6218539 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5092085682 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 0.002335 0.001711 -0.032846 Ang= 3.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.285942288169E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0014 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 0.005029029 0.002571121 -0.000159687 2 1 0.001683635 -0.001119687 -0.000162245 3 6 -0.007066906 0.001396600 -0.000439451 4 1 -0.001312731 -0.004765160 0.000193737 5 6 0.006792013 -0.002125713 -0.000433392 6 1 -0.000667628 0.001229355 0.001193155 7 6 -0.007772943 -0.005611424 -0.001965241 8 1 -0.002394991 0.006674216 0.001757245 9 6 -0.002359534 -0.003773544 0.003145597 10 1 0.001693024 -0.000572899 0.000358697 11 1 0.001851492 -0.000518496 -0.001812278 12 6 0.000712082 0.007288112 -0.003548975 13 1 0.001286548 -0.001406222 0.000586661 14 1 0.002526910 0.000733743 0.001286177 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772943 RMS 0.003217255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007785502 RMS 0.002016532 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.91D-02 DEPred=-2.10D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 8.4853D-01 1.6143D+00 Trust test= 9.07D-01 RLast= 5.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00736 0.00840 0.01256 0.01393 Eigenvalues --- 0.01517 0.01870 0.03353 0.03388 0.05282 Eigenvalues --- 0.05454 0.09530 0.09738 0.09893 0.12216 Eigenvalues --- 0.15142 0.15996 0.16003 0.16020 0.19185 Eigenvalues --- 0.22005 0.22082 0.26963 0.27856 0.28624 Eigenvalues --- 0.30794 0.36340 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37413 0.39729 0.50050 Eigenvalues --- 0.60599 RFO step: Lambda=-1.40408305D-03 EMin= 2.33802398D-03 Quartic linear search produced a step of 0.04814. Iteration 1 RMS(Cart)= 0.02477109 RMS(Int)= 0.00070138 Iteration 2 RMS(Cart)= 0.00063615 RMS(Int)= 0.00029976 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00029976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08276 -0.00199 0.00188 -0.00655 -0.00468 2.07808 R2 2.54565 -0.00779 0.00033 -0.01440 -0.01426 2.53139 R3 2.73902 -0.00272 -0.00286 -0.00559 -0.00845 2.73057 R4 2.09434 -0.00470 0.00176 -0.01461 -0.01284 2.08149 R5 2.79723 0.00197 -0.00280 0.00969 0.00670 2.80393 R6 2.07779 -0.00012 0.00180 -0.00119 0.00062 2.07841 R7 2.54538 -0.00722 0.00071 -0.01309 -0.01221 2.53318 R8 2.10131 -0.00690 0.00149 -0.02116 -0.01967 2.08164 R9 2.78922 0.00467 -0.00270 0.01992 0.01741 2.80663 R10 2.12202 0.00034 0.00231 -0.00112 0.00120 2.12321 R11 2.13029 -0.00089 0.00251 -0.00473 -0.00221 2.12808 R12 2.88601 -0.00400 -0.00054 -0.01350 -0.01404 2.87197 R13 2.11819 0.00159 0.00243 0.00257 0.00500 2.12319 R14 2.12954 -0.00013 0.00261 -0.00252 0.00009 2.12964 A1 2.12524 -0.00040 0.00049 -0.00071 -0.00019 2.12505 A2 2.05693 -0.00111 -0.00254 -0.00319 -0.00570 2.05123 A3 2.10100 0.00151 0.00208 0.00394 0.00589 2.10689 A4 2.12526 -0.00146 0.00170 -0.00950 -0.00767 2.11759 A5 2.16013 -0.00029 -0.00457 -0.00048 -0.00535 2.15478 A6 1.99775 0.00175 0.00289 0.01003 0.01304 2.01079 A7 2.06532 -0.00187 -0.00562 -0.00636 -0.01239 2.05294 A8 2.10228 0.00088 0.00517 -0.00097 0.00421 2.10649 A9 2.11532 0.00099 0.00067 0.00809 0.00835 2.12367 A10 2.12554 -0.00160 0.00133 -0.00853 -0.00838 2.11717 A11 2.16034 -0.00053 -0.00909 0.00276 -0.00683 2.15352 A12 1.99572 0.00218 0.00807 0.00975 0.01662 2.01234 A13 1.88405 0.00134 0.00316 0.00564 0.00884 1.89289 A14 1.86136 0.00116 0.00385 0.01863 0.02248 1.88384 A15 2.01888 -0.00031 0.00090 0.00109 0.00188 2.02076 A16 1.87951 -0.00079 -0.00175 -0.01560 -0.01787 1.86164 A17 1.91318 -0.00113 -0.00362 -0.01183 -0.01546 1.89772 A18 1.90179 -0.00026 -0.00207 0.00134 -0.00108 1.90071 A19 2.02222 -0.00128 0.00549 -0.00689 -0.00124 2.02098 A20 1.90523 -0.00015 -0.00459 -0.00576 -0.01046 1.89477 A21 1.85411 0.00205 0.00239 0.02650 0.02879 1.88291 A22 1.89610 0.00075 0.00084 -0.00133 -0.00062 1.89548 A23 1.90102 -0.00027 -0.00280 0.00322 0.00009 1.90111 A24 1.88034 -0.00114 -0.00162 -0.01639 -0.01792 1.86242 D1 -0.00678 -0.00005 -0.00032 -0.00082 -0.00114 -0.00791 D2 3.12372 -0.00038 -0.00290 0.00449 0.00167 3.12539 D3 3.12893 0.00027 0.00117 0.00939 0.01044 3.13937 D4 -0.02375 -0.00005 -0.00140 0.01470 0.01324 -0.01051 D5 0.03304 -0.00058 -0.00278 -0.06401 -0.06651 -0.03346 D6 -3.13292 -0.00017 0.00112 -0.02868 -0.02776 3.12251 D7 -3.10290 -0.00090 -0.00428 -0.07383 -0.07762 3.10267 D8 0.01433 -0.00049 -0.00038 -0.03850 -0.03887 -0.02454 D9 2.19515 0.00002 0.00084 0.00692 0.00760 2.20275 D10 -2.07252 0.00033 0.00187 0.00094 0.00269 -2.06982 D11 0.04525 0.00067 0.00250 0.01724 0.01964 0.06489 D12 -0.95681 -0.00031 -0.00155 0.01177 0.01014 -0.94667 D13 1.05871 0.00001 -0.00053 0.00579 0.00523 1.06394 D14 -3.10671 0.00034 0.00011 0.02209 0.02218 -3.08453 D15 -3.10820 -0.00052 -0.00328 -0.05165 -0.05454 3.12045 D16 -0.03056 0.00047 0.00133 0.02869 0.02979 -0.00076 D17 0.00832 -0.00014 0.00033 -0.01551 -0.01449 -0.00617 D18 3.08596 0.00085 0.00495 0.06483 0.06984 -3.12738 D19 0.05186 0.00013 -0.00014 0.00372 0.00370 0.05556 D20 2.19842 0.00008 0.00158 -0.00770 -0.00633 2.19209 D21 -2.06165 -0.00024 -0.00128 -0.01569 -0.01744 -2.07909 D22 3.13379 0.00094 0.00386 0.07808 0.08262 -3.06677 D23 -1.00283 0.00088 0.00558 0.06667 0.07260 -0.93024 D24 1.02028 0.00056 0.00272 0.05867 0.06148 1.08176 D25 -0.05542 -0.00061 -0.00188 -0.02549 -0.02736 -0.08279 D26 -2.20677 -0.00009 -0.00034 -0.01183 -0.01217 -2.21895 D27 2.03273 0.00099 0.00275 0.00670 0.00945 2.04218 D28 -2.18991 -0.00126 -0.00392 -0.02437 -0.02817 -2.21809 D29 1.94192 -0.00074 -0.00238 -0.01071 -0.01298 1.92894 D30 -0.10176 0.00034 0.00072 0.00781 0.00864 -0.09312 D31 2.04048 0.00049 0.00217 0.00047 0.00247 2.04295 D32 -0.11087 0.00101 0.00371 0.01413 0.01767 -0.09321 D33 -2.15455 0.00210 0.00681 0.03265 0.03929 -2.11527 Item Value Threshold Converged? Maximum Force 0.007786 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.104495 0.001800 NO RMS Displacement 0.024740 0.001200 NO Predicted change in Energy=-7.860317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315899 0.632922 -0.033914 2 1 0 -2.324149 1.071743 -0.046222 3 6 0 -0.214860 1.395885 -0.035782 4 1 0 -0.279911 2.495232 -0.057224 5 6 0 -1.215112 -0.808288 -0.008385 6 1 0 -2.151233 -1.384375 0.029898 7 6 0 -0.017596 -1.410667 -0.014350 8 1 0 0.071347 -2.507930 0.024818 9 6 0 1.162332 0.844869 0.000497 10 1 0 1.740359 1.275070 -0.861587 11 1 0 1.659748 1.216095 0.940146 12 6 0 1.269519 -0.670360 -0.047689 13 1 0 1.901453 -1.012615 0.815948 14 1 0 1.815939 -0.968441 -0.987157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099675 0.000000 3 C 1.339552 2.134075 0.000000 4 H 2.131200 2.491055 1.101479 0.000000 5 C 1.444956 2.183097 2.420668 3.433691 0.000000 6 H 2.184340 2.463373 3.388760 4.308223 1.099847 7 C 2.421204 3.388741 2.813557 3.914933 1.340500 8 H 3.434072 4.307843 3.914761 5.016149 2.131868 9 C 2.487516 3.494168 1.483777 2.192509 2.895730 10 H 3.230806 4.150469 2.125896 2.493449 3.715259 11 H 3.184863 4.106725 2.121064 2.528481 3.641793 12 C 2.895362 3.993667 2.544188 3.524458 2.488767 13 H 3.712333 4.789948 3.317394 4.222058 3.230210 14 H 3.644372 4.710418 3.258726 4.153841 3.189188 6 7 8 9 10 6 H 0.000000 7 C 2.134257 0.000000 8 H 2.490434 1.101559 0.000000 9 C 3.993758 2.545564 3.525919 0.000000 10 H 4.797069 3.319849 4.228759 1.123556 0.000000 11 H 4.702613 3.259513 4.150808 1.126131 1.804499 12 C 3.495337 1.485204 2.194889 1.519780 2.160745 13 H 4.144918 2.128519 2.492217 2.159053 2.841404 14 H 4.116534 2.122209 2.537267 2.165815 2.248292 11 12 13 14 11 H 0.000000 12 C 2.164904 0.000000 13 H 2.245216 1.123543 0.000000 14 H 2.917377 1.126955 1.805672 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.274149 0.729907 0.011587 2 1 0 2.246086 1.244174 0.023982 3 6 0 0.118278 1.406926 0.008987 4 1 0 0.099501 2.508104 0.026664 5 6 0 1.283299 -0.714873 -0.009032 6 1 0 2.260588 -1.218225 -0.043771 7 6 0 0.135049 -1.406556 -0.002885 8 1 0 0.129879 -2.507532 -0.038333 9 6 0 -1.212954 0.752650 -0.027582 10 1 0 -1.823643 1.140563 0.832046 11 1 0 -1.735390 1.081788 -0.969335 12 6 0 -1.204696 -0.766171 0.025765 13 1 0 -1.807147 -1.158417 -0.837684 14 1 0 -1.728633 -1.101760 0.965390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1581320 5.0086822 2.6288330 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6205809894 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000824 0.000640 -0.001060 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.280347611243E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0014 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 -0.002777583 0.000844271 -0.000146332 2 1 -0.000490397 0.000054065 -0.000316359 3 6 0.004388117 0.002542687 -0.000160400 4 1 0.000195172 -0.000139939 0.000155345 5 6 -0.001328705 -0.002042163 0.000824856 6 1 -0.000420542 0.000065458 -0.000594401 7 6 0.004569972 -0.000645120 0.002268346 8 1 0.000288818 0.000346199 -0.000971142 9 6 -0.001979417 0.000890882 0.000633099 10 1 0.000294893 0.000990343 -0.000386158 11 1 -0.000243165 0.000477115 -0.000421704 12 6 -0.002352545 -0.001827839 -0.002092730 13 1 0.000194490 -0.001257569 0.000289713 14 1 -0.000339106 -0.000298391 0.000917866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004569972 RMS 0.001481337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003544243 RMS 0.000885080 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.59D-04 DEPred=-7.86D-04 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.4270D+00 6.5795D-01 Trust test= 7.12D-01 RLast= 2.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00742 0.00884 0.01334 0.01400 Eigenvalues --- 0.01565 0.01942 0.03230 0.03353 0.05163 Eigenvalues --- 0.05303 0.09513 0.09801 0.10080 0.12104 Eigenvalues --- 0.15009 0.15999 0.16006 0.16082 0.19154 Eigenvalues --- 0.21989 0.22035 0.26957 0.27852 0.30637 Eigenvalues --- 0.31813 0.35885 0.36849 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37588 0.39370 0.50038 Eigenvalues --- 0.65942 RFO step: Lambda=-1.36372017D-04 EMin= 2.34495870D-03 Quartic linear search produced a step of -0.20050. Iteration 1 RMS(Cart)= 0.00801023 RMS(Int)= 0.00007262 Iteration 2 RMS(Cart)= 0.00007413 RMS(Int)= 0.00003876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07808 0.00047 0.00094 -0.00028 0.00066 2.07875 R2 2.53139 0.00354 0.00286 0.00026 0.00314 2.53453 R3 2.73057 0.00305 0.00169 0.00457 0.00627 2.73684 R4 2.08149 -0.00015 0.00257 -0.00369 -0.00112 2.08037 R5 2.80393 -0.00151 -0.00134 -0.00303 -0.00437 2.79956 R6 2.07841 0.00030 -0.00012 0.00086 0.00073 2.07914 R7 2.53318 0.00240 0.00245 -0.00080 0.00164 2.53482 R8 2.08164 -0.00036 0.00394 -0.00579 -0.00185 2.07979 R9 2.80663 -0.00268 -0.00349 -0.00364 -0.00714 2.79949 R10 2.12321 0.00083 -0.00024 0.00281 0.00257 2.12579 R11 2.12808 -0.00030 0.00044 -0.00057 -0.00012 2.12796 R12 2.87197 0.00265 0.00282 0.00222 0.00502 2.87699 R13 2.12319 0.00072 -0.00100 0.00353 0.00253 2.12571 R14 2.12964 -0.00085 -0.00002 -0.00114 -0.00116 2.12847 A1 2.12505 0.00040 0.00004 0.00120 0.00123 2.12629 A2 2.05123 0.00010 0.00114 -0.00218 -0.00105 2.05018 A3 2.10689 -0.00049 -0.00118 0.00099 -0.00017 2.10672 A4 2.11759 0.00053 0.00154 -0.00025 0.00128 2.11887 A5 2.15478 -0.00066 0.00107 -0.00399 -0.00291 2.15187 A6 2.01079 0.00013 -0.00261 0.00427 0.00165 2.01243 A7 2.05294 -0.00018 0.00248 -0.00544 -0.00299 2.04995 A8 2.10649 -0.00022 -0.00084 0.00157 0.00070 2.10719 A9 2.12367 0.00040 -0.00167 0.00405 0.00235 2.12602 A10 2.11717 0.00041 0.00168 -0.00056 0.00117 2.11834 A11 2.15352 -0.00011 0.00137 -0.00371 -0.00232 2.15119 A12 2.01234 -0.00028 -0.00333 0.00453 0.00125 2.01359 A13 1.89289 -0.00067 -0.00177 -0.00101 -0.00280 1.89009 A14 1.88384 -0.00047 -0.00451 0.00471 0.00023 1.88408 A15 2.02076 0.00066 -0.00038 0.00178 0.00138 2.02214 A16 1.86164 -0.00020 0.00358 -0.00819 -0.00458 1.85706 A17 1.89772 0.00036 0.00310 -0.00134 0.00179 1.89951 A18 1.90071 0.00024 0.00022 0.00314 0.00339 1.90410 A19 2.02098 0.00080 0.00025 0.00156 0.00179 2.02276 A20 1.89477 -0.00105 0.00210 -0.00991 -0.00783 1.88694 A21 1.88291 -0.00036 -0.00577 0.00714 0.00140 1.88431 A22 1.89548 0.00068 0.00013 0.00582 0.00601 1.90149 A23 1.90111 0.00006 -0.00002 0.00303 0.00301 1.90411 A24 1.86242 -0.00023 0.00359 -0.00867 -0.00511 1.85731 D1 -0.00791 0.00024 0.00023 0.00798 0.00819 0.00027 D2 3.12539 0.00029 -0.00033 0.01121 0.01085 3.13624 D3 3.13937 0.00011 -0.00209 0.00612 0.00401 -3.13980 D4 -0.01051 0.00017 -0.00266 0.00934 0.00668 -0.00383 D5 -0.03346 0.00024 0.01333 -0.00443 0.00882 -0.02464 D6 3.12251 -0.00026 0.00557 -0.01860 -0.01300 3.10951 D7 3.10267 0.00036 0.01556 -0.00264 0.01283 3.11549 D8 -0.02454 -0.00015 0.00779 -0.01680 -0.00900 -0.03354 D9 2.20275 0.00039 -0.00152 0.01042 0.00888 2.21163 D10 -2.06982 -0.00043 -0.00054 0.00274 0.00220 -2.06763 D11 0.06489 -0.00003 -0.00394 0.01172 0.00776 0.07265 D12 -0.94667 0.00044 -0.00203 0.01345 0.01140 -0.93528 D13 1.06394 -0.00038 -0.00105 0.00577 0.00471 1.06865 D14 -3.08453 0.00003 -0.00445 0.01475 0.01028 -3.07425 D15 3.12045 0.00062 0.01094 0.01775 0.02859 -3.13415 D16 -0.00076 -0.00007 -0.00597 0.00155 -0.00440 -0.00516 D17 -0.00617 0.00010 0.00291 0.00308 0.00584 -0.00033 D18 -3.12738 -0.00059 -0.01400 -0.01311 -0.02714 3.12866 D19 0.05556 0.00021 -0.00074 0.01916 0.01839 0.07395 D20 2.19209 0.00086 0.00127 0.02014 0.02140 2.21349 D21 -2.07909 -0.00014 0.00350 0.00859 0.01213 -2.06696 D22 -3.06677 -0.00044 -0.01657 0.00391 -0.01277 -3.07955 D23 -0.93024 0.00020 -0.01456 0.00488 -0.00977 -0.94001 D24 1.08176 -0.00079 -0.01233 -0.00667 -0.01904 1.06273 D25 -0.08279 -0.00025 0.00549 -0.02495 -0.01951 -0.10230 D26 -2.21895 0.00002 0.00244 -0.01759 -0.01519 -2.23413 D27 2.04218 -0.00012 -0.00189 -0.01211 -0.01404 2.02814 D28 -2.21809 -0.00013 0.00565 -0.02383 -0.01820 -2.23629 D29 1.92894 0.00015 0.00260 -0.01647 -0.01388 1.91506 D30 -0.09312 0.00001 -0.00173 -0.01098 -0.01273 -0.10585 D31 2.04295 -0.00021 -0.00050 -0.01507 -0.01557 2.02738 D32 -0.09321 0.00006 -0.00354 -0.00771 -0.01125 -0.10446 D33 -2.11527 -0.00008 -0.00788 -0.00222 -0.01010 -2.12536 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.026601 0.001800 NO RMS Displacement 0.008012 0.001200 NO Predicted change in Energy=-1.061899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315355 0.634428 -0.034175 2 1 0 -2.324687 1.071057 -0.059875 3 6 0 -0.213590 1.399256 -0.036045 4 1 0 -0.278037 2.497919 -0.063240 5 6 0 -1.213045 -0.809722 0.004068 6 1 0 -2.151054 -1.384199 0.029204 7 6 0 -0.014696 -1.412394 -0.000273 8 1 0 0.075172 -2.509080 0.021560 9 6 0 1.160231 0.846359 0.004573 10 1 0 1.741842 1.282322 -0.853976 11 1 0 1.655873 1.217162 0.945248 12 6 0 1.267110 -0.671351 -0.049731 13 1 0 1.907716 -1.023219 0.805352 14 1 0 1.804456 -0.969399 -0.993694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100025 0.000000 3 C 1.341213 2.136589 0.000000 4 H 2.132949 2.494939 1.100887 0.000000 5 C 1.448275 2.185673 2.424893 3.437915 0.000000 6 H 2.185695 2.462999 3.391997 4.311331 1.100234 7 C 2.425354 3.392217 2.818903 3.919676 1.341370 8 H 3.437778 4.310839 3.919412 5.020158 2.132516 9 C 2.484944 3.492749 1.481462 2.191087 2.893967 10 H 3.230835 4.148721 2.122828 2.486534 3.720786 11 H 3.182302 4.108099 2.119195 2.529307 3.636588 12 C 2.893861 3.992129 2.545599 3.525895 2.484595 13 H 3.720321 4.800817 3.328104 4.234428 3.229054 14 H 3.636779 4.699500 3.255784 4.150279 3.182191 6 7 8 9 10 6 H 0.000000 7 C 2.136747 0.000000 8 H 2.494293 1.100579 0.000000 9 C 3.992568 2.546064 3.526558 0.000000 10 H 4.800519 3.328021 4.233093 1.124918 0.000000 11 H 4.700948 3.255668 4.151710 1.126066 1.802454 12 C 3.492596 1.481424 2.191585 1.522438 2.165414 13 H 4.148051 2.120414 2.486026 2.166865 2.845418 14 H 4.106633 2.119539 2.528197 2.169917 2.256920 11 12 13 14 11 H 0.000000 12 C 2.169701 0.000000 13 H 2.258828 1.124880 0.000000 14 H 2.926196 1.126339 1.802811 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.277272 0.725016 0.014218 2 1 0 2.252870 1.232581 0.039523 3 6 0 0.123836 1.409418 0.008631 4 1 0 0.109802 2.510028 0.028998 5 6 0 1.278174 -0.722962 -0.015091 6 1 0 2.254779 -1.229308 -0.034366 7 6 0 0.125779 -1.409424 -0.009746 8 1 0 0.114300 -2.509839 -0.024824 9 6 0 -1.207003 0.759827 -0.031712 10 1 0 -1.820589 1.158542 0.822677 11 1 0 -1.725154 1.088574 -0.975888 12 6 0 -1.205680 -0.761277 0.031981 13 1 0 -1.817201 -1.163150 -0.822357 14 1 0 -1.723080 -1.091014 0.976549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1401226 5.0207226 2.6275519 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5985592760 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000375 -0.000119 0.002490 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.279406222629E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0014 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 -0.001046955 -0.000700384 0.000404393 2 1 -0.000055659 -0.000102676 -0.000014966 3 6 0.000780203 0.000414988 -0.000328329 4 1 0.000036555 0.000153263 0.000059501 5 6 -0.001236379 0.000316110 -0.000612469 6 1 0.000044004 0.000165409 0.000269655 7 6 0.000377013 0.000147931 -0.000316954 8 1 0.000163933 -0.000314870 0.000150249 9 6 0.000535487 -0.000686002 0.000211413 10 1 0.000098387 0.000154537 -0.000020940 11 1 -0.000209655 -0.000116563 -0.000171404 12 6 0.000474873 0.000328838 0.000012385 13 1 0.000365329 0.000113860 0.000031597 14 1 -0.000327135 0.000125558 0.000325870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236379 RMS 0.000403351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248349 RMS 0.000261881 Search for a local minimum. Step number 5 out of a maximum of 81 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 3 4 5 DE= -9.41D-05 DEPred=-1.06D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 1.4270D+00 2.4494D-01 Trust test= 8.87D-01 RLast= 8.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00220 0.00744 0.00882 0.01350 0.01392 Eigenvalues --- 0.01622 0.02082 0.03337 0.03380 0.05122 Eigenvalues --- 0.05275 0.09643 0.09844 0.10081 0.12339 Eigenvalues --- 0.14981 0.15973 0.16005 0.16040 0.19261 Eigenvalues --- 0.21974 0.22030 0.26918 0.27855 0.30663 Eigenvalues --- 0.35393 0.35543 0.36976 0.37230 0.37230 Eigenvalues --- 0.37230 0.37394 0.37806 0.39481 0.50006 Eigenvalues --- 0.61372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.57866517D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90000 0.10000 Iteration 1 RMS(Cart)= 0.00558649 RMS(Int)= 0.00001968 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07875 0.00001 -0.00007 0.00006 0.00000 2.07874 R2 2.53453 0.00125 -0.00031 0.00275 0.00244 2.53696 R3 2.73684 -0.00032 -0.00063 0.00052 -0.00011 2.73674 R4 2.08037 0.00015 0.00011 0.00009 0.00020 2.08058 R5 2.79956 0.00036 0.00044 0.00008 0.00052 2.80008 R6 2.07914 -0.00012 -0.00007 -0.00025 -0.00033 2.07881 R7 2.53482 0.00108 -0.00016 0.00202 0.00186 2.53668 R8 2.07979 0.00033 0.00019 0.00047 0.00065 2.08044 R9 2.79949 0.00049 0.00071 -0.00029 0.00042 2.79990 R10 2.12579 0.00013 -0.00026 0.00082 0.00057 2.12635 R11 2.12796 -0.00027 0.00001 -0.00073 -0.00072 2.12724 R12 2.87699 -0.00058 -0.00050 -0.00088 -0.00139 2.87560 R13 2.12571 0.00020 -0.00025 0.00091 0.00066 2.12638 R14 2.12847 -0.00046 0.00012 -0.00145 -0.00133 2.12714 A1 2.12629 0.00022 -0.00012 0.00123 0.00110 2.12739 A2 2.05018 -0.00002 0.00010 -0.00043 -0.00033 2.04985 A3 2.10672 -0.00020 0.00002 -0.00079 -0.00077 2.10594 A4 2.11887 -0.00004 -0.00013 0.00009 -0.00004 2.11883 A5 2.15187 0.00019 0.00029 0.00035 0.00063 2.15250 A6 2.01243 -0.00014 -0.00016 -0.00047 -0.00064 2.01180 A7 2.04995 0.00003 0.00030 -0.00047 -0.00018 2.04977 A8 2.10719 -0.00029 -0.00007 -0.00108 -0.00116 2.10603 A9 2.12602 0.00026 -0.00024 0.00161 0.00137 2.12738 A10 2.11834 -0.00001 -0.00012 0.00034 0.00024 2.11858 A11 2.15119 0.00031 0.00023 0.00117 0.00141 2.15260 A12 2.01359 -0.00029 -0.00012 -0.00153 -0.00163 2.01196 A13 1.89009 -0.00007 0.00028 -0.00057 -0.00028 1.88981 A14 1.88408 -0.00004 -0.00002 -0.00091 -0.00094 1.88314 A15 2.02214 0.00006 -0.00014 -0.00005 -0.00019 2.02195 A16 1.85706 0.00000 0.00046 -0.00082 -0.00037 1.85669 A17 1.89951 0.00009 -0.00018 0.00188 0.00170 1.90121 A18 1.90410 -0.00005 -0.00034 0.00036 0.00003 1.90412 A19 2.02276 -0.00006 -0.00018 -0.00062 -0.00081 2.02195 A20 1.88694 0.00027 0.00078 0.00140 0.00219 1.88912 A21 1.88431 -0.00007 -0.00014 -0.00096 -0.00110 1.88321 A22 1.90149 -0.00015 -0.00060 0.00088 0.00028 1.90177 A23 1.90411 0.00003 -0.00030 0.00035 0.00005 1.90417 A24 1.85731 -0.00002 0.00051 -0.00113 -0.00062 1.85669 D1 0.00027 0.00004 -0.00082 0.00553 0.00472 0.00499 D2 3.13624 -0.00005 -0.00109 -0.00131 -0.00240 3.13384 D3 -3.13980 0.00000 -0.00040 0.00237 0.00198 -3.13782 D4 -0.00383 -0.00009 -0.00067 -0.00447 -0.00513 -0.00897 D5 -0.02464 -0.00013 -0.00088 -0.00971 -0.01058 -0.03522 D6 3.10951 0.00009 0.00130 -0.00210 -0.00080 3.10871 D7 3.11549 -0.00009 -0.00128 -0.00668 -0.00796 3.10753 D8 -0.03354 0.00013 0.00090 0.00092 0.00182 -0.03172 D9 2.21163 0.00011 -0.00089 0.01235 0.01147 2.22310 D10 -2.06763 0.00005 -0.00022 0.01063 0.01042 -2.05721 D11 0.07265 0.00000 -0.00078 0.01035 0.00958 0.08224 D12 -0.93528 0.00003 -0.00114 0.00589 0.00475 -0.93052 D13 1.06865 -0.00003 -0.00047 0.00417 0.00370 1.07236 D14 -3.07425 -0.00008 -0.00103 0.00389 0.00287 -3.07138 D15 -3.13415 -0.00015 -0.00286 -0.00275 -0.00561 -3.13976 D16 -0.00516 -0.00005 0.00044 -0.00403 -0.00359 -0.00875 D17 -0.00033 0.00008 -0.00058 0.00518 0.00460 0.00427 D18 3.12866 0.00019 0.00271 0.00390 0.00662 3.13528 D19 0.07395 -0.00004 -0.00184 0.00992 0.00808 0.08203 D20 2.21349 -0.00007 -0.00214 0.01174 0.00960 2.22309 D21 -2.06696 0.00001 -0.00121 0.01064 0.00943 -2.05753 D22 -3.07955 0.00006 0.00128 0.00872 0.01000 -3.06955 D23 -0.94001 0.00003 0.00098 0.01054 0.01152 -0.92849 D24 1.06273 0.00011 0.00190 0.00944 0.01135 1.07407 D25 -0.10230 0.00008 0.00195 -0.01228 -0.01033 -0.11262 D26 -2.23413 -0.00011 0.00152 -0.01438 -0.01286 -2.24699 D27 2.02814 -0.00002 0.00140 -0.01371 -0.01231 2.01583 D28 -2.23629 0.00006 0.00182 -0.01299 -0.01116 -2.24745 D29 1.91506 -0.00013 0.00139 -0.01509 -0.01370 1.90136 D30 -0.10585 -0.00005 0.00127 -0.01442 -0.01315 -0.11900 D31 2.02738 0.00004 0.00156 -0.01324 -0.01168 2.01570 D32 -0.10446 -0.00015 0.00112 -0.01534 -0.01421 -0.11867 D33 -2.12536 -0.00007 0.00101 -0.01467 -0.01366 -2.13902 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.015297 0.001800 NO RMS Displacement 0.005586 0.001200 NO Predicted change in Energy=-1.217146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316579 0.634245 -0.036738 2 1 0 -2.325957 1.070612 -0.064849 3 6 0 -0.213040 1.398773 -0.040000 4 1 0 -0.276553 2.497616 -0.066414 5 6 0 -1.214486 -0.809826 0.002921 6 1 0 -2.152417 -1.383640 0.036949 7 6 0 -0.014624 -1.411688 0.000541 8 1 0 0.076732 -2.508453 0.028714 9 6 0 1.160770 0.845592 0.006749 10 1 0 1.747935 1.286471 -0.845881 11 1 0 1.649486 1.212636 0.952055 12 6 0 1.267616 -0.671200 -0.052438 13 1 0 1.914363 -1.025650 0.797400 14 1 0 1.798688 -0.966349 -1.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100023 0.000000 3 C 1.342503 2.138393 0.000000 4 H 2.134172 2.497278 1.100994 0.000000 5 C 1.448218 2.185408 2.425418 3.438561 0.000000 6 H 2.185386 2.462485 3.392481 4.312041 1.100061 7 C 2.425349 3.392396 2.817748 3.918641 1.342353 8 H 3.438335 4.311772 3.918559 5.019421 2.133833 9 C 2.486728 3.494714 1.481738 2.190989 2.895215 10 H 3.235948 4.153698 2.123082 2.484551 3.727046 11 H 3.179590 4.105900 2.118449 2.529443 3.632293 12 C 2.895254 3.993474 2.545051 3.525060 2.486587 13 H 3.726932 4.808129 3.332403 4.237888 3.235348 14 H 3.632449 4.694299 3.249997 4.144549 3.179560 6 7 8 9 10 6 H 0.000000 7 C 2.138286 0.000000 8 H 2.496873 1.100923 0.000000 9 C 3.993444 2.544976 3.524945 0.000000 10 H 4.808495 3.332132 4.237839 1.125218 0.000000 11 H 4.693883 3.249880 4.143985 1.125686 1.802143 12 C 3.494594 1.481645 2.190956 1.521702 2.166271 13 H 4.152727 2.122499 2.483238 2.166698 2.841473 14 H 4.106173 2.118381 2.530118 2.168789 2.258656 11 12 13 14 11 H 0.000000 12 C 2.168794 0.000000 13 H 2.259203 1.125230 0.000000 14 H 2.929302 1.125633 1.802109 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279114 0.723730 0.014879 2 1 0 2.255289 1.230098 0.041820 3 6 0 0.124611 1.408871 0.010520 4 1 0 0.110746 2.509619 0.029183 5 6 0 1.278769 -0.724188 -0.014630 6 1 0 2.254755 -1.230936 -0.042725 7 6 0 0.124127 -1.408801 -0.010266 8 1 0 0.110076 -2.509444 -0.030756 9 6 0 -1.206847 0.760256 -0.034930 10 1 0 -1.825598 1.164775 0.813378 11 1 0 -1.717822 1.085432 -0.983788 12 6 0 -1.207069 -0.759842 0.034918 13 1 0 -1.825257 -1.164790 -0.813612 14 1 0 -1.718415 -1.084910 0.983552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1432949 5.0142158 2.6267716 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5860093931 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000255 -0.000001 0.000471 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.279274331353E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0014 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 0.000488153 0.000126573 -0.000164191 2 1 0.000085317 0.000002782 0.000032110 3 6 -0.000551681 -0.000387064 0.000154385 4 1 -0.000037990 0.000026046 -0.000088440 5 6 0.000287901 0.000047645 0.000181237 6 1 0.000095255 0.000018969 -0.000073816 7 6 -0.000536690 0.000221409 -0.000031200 8 1 -0.000005978 -0.000094036 0.000017053 9 6 0.000110786 -0.000135985 -0.000051658 10 1 0.000032052 -0.000066350 0.000088569 11 1 -0.000075720 0.000006180 0.000070425 12 6 0.000099520 0.000112878 0.000050061 13 1 0.000063312 0.000136909 -0.000087070 14 1 -0.000054236 -0.000015958 -0.000097464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551681 RMS 0.000181478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641783 RMS 0.000110124 Search for a local minimum. Step number 6 out of a maximum of 81 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 3 4 5 6 DE= -1.32D-05 DEPred=-1.22D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 1.4270D+00 1.5879D-01 Trust test= 1.08D+00 RLast= 5.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00747 0.00880 0.01362 0.01499 Eigenvalues --- 0.01666 0.02259 0.03340 0.03379 0.05129 Eigenvalues --- 0.05273 0.09509 0.09860 0.10229 0.12281 Eigenvalues --- 0.14974 0.15967 0.16005 0.16227 0.19511 Eigenvalues --- 0.21962 0.22027 0.26962 0.27871 0.30677 Eigenvalues --- 0.35004 0.35960 0.36625 0.37227 0.37230 Eigenvalues --- 0.37230 0.37297 0.37636 0.39660 0.50106 Eigenvalues --- 0.81479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.50922033D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09723 -0.09055 -0.00668 Iteration 1 RMS(Cart)= 0.01153953 RMS(Int)= 0.00006833 Iteration 2 RMS(Cart)= 0.00008114 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07874 -0.00008 0.00000 -0.00017 -0.00017 2.07857 R2 2.53696 -0.00064 0.00026 0.00018 0.00045 2.53741 R3 2.73674 -0.00021 0.00003 -0.00024 -0.00019 2.73655 R4 2.08058 0.00003 0.00001 -0.00002 -0.00001 2.08057 R5 2.80008 0.00004 0.00002 0.00006 0.00007 2.80015 R6 2.07881 -0.00009 -0.00003 -0.00033 -0.00036 2.07846 R7 2.53668 -0.00044 0.00019 0.00025 0.00045 2.53713 R8 2.08044 0.00009 0.00005 0.00023 0.00028 2.08072 R9 2.79990 0.00012 -0.00001 0.00026 0.00025 2.80015 R10 2.12635 -0.00008 0.00007 0.00030 0.00037 2.12672 R11 2.12724 0.00003 -0.00007 -0.00034 -0.00041 2.12683 R12 2.87560 -0.00021 -0.00010 -0.00116 -0.00128 2.87432 R13 2.12638 -0.00007 0.00008 0.00041 0.00050 2.12687 R14 2.12714 0.00006 -0.00014 -0.00063 -0.00077 2.12637 A1 2.12739 -0.00008 0.00012 0.00039 0.00051 2.12790 A2 2.04985 0.00000 -0.00004 -0.00016 -0.00019 2.04966 A3 2.10594 0.00008 -0.00008 -0.00022 -0.00032 2.10562 A4 2.11883 -0.00006 0.00000 -0.00010 -0.00008 2.11875 A5 2.15250 0.00004 0.00004 -0.00025 -0.00025 2.15225 A6 2.01180 0.00002 -0.00005 0.00035 0.00032 2.01211 A7 2.04977 0.00001 -0.00004 -0.00036 -0.00039 2.04938 A8 2.10603 0.00005 -0.00011 -0.00042 -0.00055 2.10548 A9 2.12738 -0.00006 0.00015 0.00079 0.00095 2.12833 A10 2.11858 0.00000 0.00003 0.00028 0.00033 2.11891 A11 2.15260 -0.00003 0.00012 -0.00008 -0.00001 2.15260 A12 2.01196 0.00003 -0.00015 -0.00021 -0.00034 2.01161 A13 1.88981 0.00005 -0.00005 0.00030 0.00028 1.89009 A14 1.88314 0.00000 -0.00009 -0.00044 -0.00051 1.88264 A15 2.02195 -0.00005 -0.00001 -0.00049 -0.00058 2.02137 A16 1.85669 0.00001 -0.00007 -0.00053 -0.00061 1.85609 A17 1.90121 -0.00004 0.00018 0.00046 0.00065 1.90187 A18 1.90412 0.00004 0.00003 0.00068 0.00072 1.90485 A19 2.02195 -0.00008 -0.00007 -0.00081 -0.00096 2.02100 A20 1.88912 0.00012 0.00016 0.00158 0.00176 1.89089 A21 1.88321 0.00001 -0.00010 -0.00032 -0.00039 1.88282 A22 1.90177 -0.00008 0.00007 -0.00022 -0.00014 1.90164 A23 1.90417 0.00004 0.00003 0.00049 0.00054 1.90471 A24 1.85669 0.00001 -0.00009 -0.00072 -0.00083 1.85587 D1 0.00499 -0.00004 0.00051 -0.00006 0.00046 0.00545 D2 3.13384 0.00001 -0.00016 -0.00033 -0.00049 3.13335 D3 -3.13782 -0.00001 0.00022 0.00120 0.00142 -3.13640 D4 -0.00897 0.00004 -0.00045 0.00092 0.00047 -0.00850 D5 -0.03522 0.00004 -0.00097 -0.00673 -0.00770 -0.04292 D6 3.10871 -0.00002 -0.00016 -0.00842 -0.00859 3.10012 D7 3.10753 0.00001 -0.00069 -0.00793 -0.00862 3.09891 D8 -0.03172 -0.00005 0.00012 -0.00962 -0.00951 -0.04123 D9 2.22310 -0.00004 0.00117 0.01640 0.01757 2.24066 D10 -2.05721 -0.00001 0.00103 0.01570 0.01674 -2.04047 D11 0.08224 0.00001 0.00098 0.01591 0.01689 0.09913 D12 -0.93052 0.00001 0.00054 0.01613 0.01667 -0.91386 D13 1.07236 0.00004 0.00039 0.01544 0.01584 1.08820 D14 -3.07138 0.00006 0.00035 0.01564 0.01599 -3.05539 D15 -3.13976 0.00002 -0.00035 0.00252 0.00217 -3.13759 D16 -0.00875 0.00001 -0.00038 -0.00010 -0.00048 -0.00923 D17 0.00427 -0.00004 0.00049 0.00075 0.00124 0.00552 D18 3.13528 -0.00004 0.00046 -0.00187 -0.00140 3.13388 D19 0.08203 0.00003 0.00091 0.01687 0.01777 0.09981 D20 2.22309 -0.00005 0.00108 0.01724 0.01831 2.24140 D21 -2.05753 0.00003 0.00100 0.01703 0.01804 -2.03949 D22 -3.06955 0.00002 0.00089 0.01439 0.01528 -3.05427 D23 -0.92849 -0.00005 0.00105 0.01477 0.01582 -0.91268 D24 1.07407 0.00002 0.00098 0.01456 0.01554 1.08961 D25 -0.11262 -0.00003 -0.00113 -0.02354 -0.02467 -0.13730 D26 -2.24699 -0.00006 -0.00135 -0.02487 -0.02621 -2.27320 D27 2.01583 -0.00005 -0.00129 -0.02415 -0.02544 1.99039 D28 -2.24745 -0.00003 -0.00121 -0.02395 -0.02515 -2.27260 D29 1.90136 -0.00006 -0.00142 -0.02528 -0.02669 1.87467 D30 -0.11900 -0.00005 -0.00136 -0.02456 -0.02592 -0.14492 D31 2.01570 -0.00004 -0.00124 -0.02394 -0.02518 1.99052 D32 -0.11867 -0.00007 -0.00146 -0.02526 -0.02672 -0.14539 D33 -2.13902 -0.00006 -0.00140 -0.02455 -0.02595 -2.16498 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.033889 0.001800 NO RMS Displacement 0.011543 0.001200 NO Predicted change in Energy=-6.644774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316540 0.634006 -0.042122 2 1 0 -2.325777 1.069907 -0.078005 3 6 0 -0.212576 1.398341 -0.044594 4 1 0 -0.275719 2.497020 -0.077734 5 6 0 -1.214648 -0.809646 0.008237 6 1 0 -2.152660 -1.382490 0.049466 7 6 0 -0.014403 -1.411280 0.005759 8 1 0 0.077735 -2.507957 0.039956 9 6 0 1.160699 0.844763 0.013122 10 1 0 1.758241 1.293790 -0.828231 11 1 0 1.637839 1.203601 0.967192 12 6 0 1.267483 -0.670814 -0.058546 13 1 0 1.926881 -1.030899 0.779467 14 1 0 1.785381 -0.959203 -1.014972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099934 0.000000 3 C 1.342741 2.138833 0.000000 4 H 2.134337 2.497876 1.100990 0.000000 5 C 1.448119 2.185123 2.425313 3.438461 0.000000 6 H 2.184889 2.461802 3.392020 4.311575 1.099872 7 C 2.425087 3.392013 2.817051 3.917915 1.342593 8 H 3.438411 4.311832 3.917983 5.018822 2.134367 9 C 2.486802 3.494926 1.481776 2.191233 2.894713 10 H 3.241537 4.158385 2.123473 2.479517 3.736601 11 H 3.173564 4.101288 2.117940 2.535056 3.620696 12 C 2.894823 3.992744 2.544046 3.523778 2.486907 13 H 3.737204 4.820139 3.340293 4.246463 3.242368 14 H 3.620313 4.679403 3.239055 4.131830 3.173246 6 7 8 9 10 6 H 0.000000 7 C 2.138897 0.000000 8 H 2.498285 1.101072 0.000000 9 C 3.992533 2.543747 3.523388 0.000000 10 H 4.819541 3.339941 4.246307 1.125414 0.000000 11 H 4.679527 3.239114 4.131508 1.125468 1.801714 12 C 3.495072 1.481775 2.190958 1.521024 2.166316 13 H 4.159227 2.124123 2.479499 2.166201 2.831485 14 H 4.101264 2.117897 2.535264 2.168294 2.260881 11 12 13 14 11 H 0.000000 12 C 2.168579 0.000000 13 H 2.260924 1.125492 0.000000 14 H 2.937425 1.125227 1.801436 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279701 0.722597 0.018745 2 1 0 2.256160 1.227825 0.052328 3 6 0 0.125343 1.408430 0.012268 4 1 0 0.111996 2.509097 0.035368 5 6 0 1.278379 -0.725044 -0.018453 6 1 0 2.253985 -1.231731 -0.052784 7 6 0 0.122787 -1.408511 -0.012474 8 1 0 0.107073 -2.509205 -0.036698 9 6 0 -1.206055 0.760340 -0.042683 10 1 0 -1.835299 1.174428 0.793463 11 1 0 -1.704710 1.076492 -1.000842 12 6 0 -1.207552 -0.758279 0.042796 13 1 0 -1.838395 -1.170884 -0.792983 14 1 0 -1.706428 -1.073220 1.000957 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1457538 5.0133241 2.6278445 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5923077237 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000546 -0.000028 0.000386 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.279142952531E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0014 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 0.000774865 0.000364301 -0.000000859 2 1 0.000068501 0.000071934 0.000030330 3 6 -0.000861369 -0.000453168 0.000031279 4 1 -0.000033296 0.000009675 -0.000084014 5 6 0.000714078 -0.000070157 0.000044552 6 1 0.000059246 -0.000115049 -0.000063347 7 6 -0.000684987 0.000087247 0.000025988 8 1 -0.000068957 0.000017083 0.000059280 9 6 0.000082343 0.000364667 -0.000178265 10 1 -0.000010416 -0.000205030 0.000156362 11 1 -0.000023614 0.000042617 0.000259526 12 6 0.000078192 -0.000189585 0.000286905 13 1 -0.000129049 0.000176685 -0.000175444 14 1 0.000034463 -0.000101219 -0.000392294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861369 RMS 0.000284535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929199 RMS 0.000171391 Search for a local minimum. Step number 7 out of a maximum of 81 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 3 4 5 6 7 DE= -1.31D-05 DEPred=-6.64D-06 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 1.4270D+00 2.9491D-01 Trust test= 1.98D+00 RLast= 9.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00748 0.00898 0.01366 0.01490 Eigenvalues --- 0.01809 0.02592 0.03356 0.03381 0.05235 Eigenvalues --- 0.05417 0.09475 0.10000 0.10484 0.12390 Eigenvalues --- 0.15024 0.16004 0.16032 0.16713 0.20140 Eigenvalues --- 0.21976 0.22038 0.27750 0.28178 0.30960 Eigenvalues --- 0.35462 0.35980 0.37165 0.37229 0.37230 Eigenvalues --- 0.37231 0.37583 0.39207 0.49773 0.62208 Eigenvalues --- 2.36140 Eigenvalue 1 is 6.70D-06 Eigenvector: D32 D29 D26 D33 D30 1 0.27088 0.27012 0.26542 0.26452 0.26376 D27 D31 D28 D25 D20 1 0.25905 0.25671 0.25595 0.25124 -0.18616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.57282105D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38869 -0.32723 -1.00860 -0.05287 Iteration 1 RMS(Cart)= 0.11448376 RMS(Int)= 0.04895960 Iteration 2 RMS(Cart)= 0.04430121 RMS(Int)= 0.00342347 Iteration 3 RMS(Cart)= 0.00140008 RMS(Int)= 0.00316416 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00316416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07857 -0.00004 -0.00020 -0.00193 -0.00214 2.07644 R2 2.53741 -0.00093 0.00338 0.00209 0.00703 2.54444 R3 2.73655 0.00002 -0.00004 -0.00159 0.00130 2.73785 R4 2.08057 0.00001 0.00015 -0.00028 -0.00013 2.08044 R5 2.80015 0.00004 0.00042 0.00073 -0.00010 2.80005 R6 2.07846 0.00001 -0.00081 -0.00371 -0.00452 2.07394 R7 2.53713 -0.00077 0.00269 0.00277 0.00686 2.54400 R8 2.08072 -0.00002 0.00098 0.00246 0.00344 2.08417 R9 2.80015 0.00002 0.00041 0.00271 0.00172 2.80187 R10 2.12672 -0.00020 0.00125 0.00329 0.00454 2.13127 R11 2.12683 0.00022 -0.00134 -0.00365 -0.00500 2.12183 R12 2.87432 0.00018 -0.00299 -0.01277 -0.01862 2.85569 R13 2.12687 -0.00026 0.00152 0.00453 0.00606 2.13293 R14 2.12637 0.00038 -0.00254 -0.00686 -0.00941 2.11697 A1 2.12790 -0.00017 0.00195 0.00447 0.00803 2.13593 A2 2.04966 0.00002 -0.00067 -0.00156 -0.00063 2.04903 A3 2.10562 0.00015 -0.00127 -0.00290 -0.00743 2.09819 A4 2.11875 -0.00001 -0.00008 -0.00062 0.00299 2.12174 A5 2.15225 -0.00004 0.00017 -0.00413 -0.01146 2.14079 A6 2.01211 0.00006 -0.00015 0.00467 0.00821 2.02033 A7 2.04938 0.00005 -0.00090 -0.00383 -0.00309 2.04628 A8 2.10548 0.00017 -0.00196 -0.00513 -0.01045 2.09503 A9 2.12833 -0.00022 0.00289 0.00898 0.01352 2.14185 A10 2.11891 -0.00001 0.00077 0.00364 0.00810 2.12701 A11 2.15260 -0.00013 0.00136 -0.00221 -0.00868 2.14392 A12 2.01161 0.00014 -0.00215 -0.00176 -0.00023 2.01138 A13 1.89009 0.00012 -0.00005 0.00458 0.00898 1.89908 A14 1.88264 0.00001 -0.00168 -0.00504 -0.00299 1.87965 A15 2.02137 -0.00011 -0.00093 -0.00754 -0.02127 2.00010 A16 1.85609 0.00003 -0.00148 -0.00601 -0.00913 1.84696 A17 1.90187 -0.00010 0.00281 0.00526 0.01191 1.91378 A18 1.90485 0.00006 0.00121 0.00857 0.01297 1.91782 A19 2.02100 -0.00004 -0.00209 -0.01111 -0.02598 1.99502 A20 1.89089 0.00005 0.00435 0.01872 0.02748 1.91837 A21 1.88282 -0.00002 -0.00163 -0.00374 -0.00173 1.88109 A22 1.90164 -0.00007 0.00043 -0.00237 0.00223 1.90387 A23 1.90471 0.00005 0.00096 0.00666 0.01062 1.91533 A24 1.85587 0.00005 -0.00207 -0.00811 -0.01177 1.84409 D1 0.00545 -0.00004 0.00608 0.00143 0.00764 0.01309 D2 3.13335 -0.00002 -0.00265 -0.00556 -0.00760 3.12574 D3 -3.13640 -0.00004 0.00429 0.01362 0.01781 -3.11859 D4 -0.00850 -0.00002 -0.00444 0.00663 0.00256 -0.00594 D5 -0.04292 0.00001 -0.02146 -0.08056 -0.10188 -0.14480 D6 3.10012 -0.00001 -0.01346 -0.09745 -0.11026 2.98987 D7 3.09891 0.00001 -0.01974 -0.09221 -0.11155 2.98737 D8 -0.04123 -0.00001 -0.01175 -0.10911 -0.11993 -0.16115 D9 2.24066 -0.00007 0.03703 0.19520 0.23085 2.47151 D10 -2.04047 0.00003 0.03442 0.18792 0.22317 -1.81730 D11 0.09913 0.00004 0.03404 0.18999 0.22324 0.32236 D12 -0.91386 -0.00005 0.02879 0.18856 0.21640 -0.69746 D13 1.08820 0.00006 0.02617 0.18128 0.20872 1.29692 D14 -3.05539 0.00006 0.02579 0.18335 0.20879 -2.84660 D15 -3.13759 -0.00002 -0.00143 0.02728 0.02545 -3.11214 D16 -0.00923 -0.00001 -0.00471 -0.00379 -0.00854 -0.01777 D17 0.00552 -0.00005 0.00692 0.00961 0.01661 0.02213 D18 3.13388 -0.00004 0.00364 -0.02145 -0.01737 3.11651 D19 0.09981 0.00004 0.03423 0.19965 0.23277 0.33258 D20 2.24140 -0.00005 0.03675 0.20344 0.23858 2.47998 D21 -2.03949 0.00002 0.03570 0.20154 0.23793 -1.80156 D22 -3.05427 0.00005 0.03115 0.17037 0.20093 -2.85334 D23 -0.91268 -0.00004 0.03367 0.17416 0.20674 -0.70594 D24 1.08961 0.00003 0.03262 0.17226 0.20609 1.29570 D25 -0.13730 -0.00005 -0.04625 -0.27813 -0.32308 -0.46037 D26 -2.27320 -0.00002 -0.05085 -0.29304 -0.34240 -2.61561 D27 1.99039 -0.00007 -0.04914 -0.28572 -0.33542 1.65497 D28 -2.27260 -0.00006 -0.04774 -0.28295 -0.32899 -2.60160 D29 1.87467 -0.00003 -0.05234 -0.29786 -0.34832 1.52635 D30 -0.14492 -0.00007 -0.05063 -0.29054 -0.34134 -0.48626 D31 1.99052 -0.00007 -0.04819 -0.28339 -0.33202 1.65850 D32 -0.14539 -0.00004 -0.05278 -0.29830 -0.35134 -0.49673 D33 -2.16498 -0.00009 -0.05107 -0.29098 -0.34436 -2.50934 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.482966 0.001800 NO RMS Displacement 0.152325 0.001200 NO Predicted change in Energy=-7.740595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309638 0.628532 -0.112465 2 1 0 -2.314148 1.052414 -0.249056 3 6 0 -0.199899 1.391032 -0.106772 4 1 0 -0.251057 2.484090 -0.227732 5 6 0 -1.210791 -0.804344 0.077644 6 1 0 -2.148043 -1.358990 0.213257 7 6 0 -0.004942 -1.402878 0.074847 8 1 0 0.103613 -2.494419 0.189415 9 6 0 1.155730 0.828462 0.096426 10 1 0 1.879297 1.370891 -0.577513 11 1 0 1.472779 1.072472 1.145556 12 6 0 1.260604 -0.660568 -0.138988 13 1 0 2.070694 -1.082823 0.523892 14 1 0 1.597735 -0.854732 -1.189513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098805 0.000000 3 C 1.346462 2.145915 0.000000 4 H 2.139387 2.511274 1.100920 0.000000 5 C 1.448809 2.184418 2.423961 3.439207 0.000000 6 H 2.181573 2.460934 3.385306 4.308398 1.097481 7 C 2.421558 3.386119 2.806586 3.906488 1.346225 8 H 3.441110 4.314841 3.908526 5.008528 2.143946 9 C 2.482267 3.494218 1.481723 2.196641 2.875209 10 H 3.307065 4.218328 2.131914 2.428984 3.835299 11 H 3.085700 4.035611 2.113683 2.617288 3.444477 12 C 2.875523 3.965511 2.518565 3.490254 2.485034 13 H 3.841919 4.937968 3.416619 4.321844 3.323377 14 H 3.436994 4.452471 3.073642 3.935834 3.081565 6 7 8 9 10 6 H 0.000000 7 C 2.148014 0.000000 8 H 2.521849 1.102893 0.000000 9 C 3.964027 2.515254 3.486709 0.000000 10 H 4.929202 3.416098 4.322251 1.127817 0.000000 11 H 4.459993 3.075294 3.938468 1.122824 1.795349 12 C 3.497248 1.482685 2.193054 1.511169 2.168390 13 H 4.239163 2.147637 2.444154 2.161689 2.696375 14 H 4.031488 2.113680 2.611976 2.163828 2.325343 11 12 13 14 11 H 0.000000 12 C 2.167602 0.000000 13 H 2.321479 1.128696 0.000000 14 H 3.030227 1.120250 1.792058 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279496 0.713091 0.068523 2 1 0 2.254742 1.205031 0.187947 3 6 0 0.123387 1.402488 0.035333 4 1 0 0.104559 2.500362 0.114979 5 6 0 1.272498 -0.729314 -0.067371 6 1 0 2.243398 -1.227754 -0.183026 7 6 0 0.107282 -1.403021 -0.040706 8 1 0 0.068724 -2.502803 -0.113959 9 6 0 -1.193329 0.747335 -0.145041 10 1 0 -1.950903 1.267496 0.508783 11 1 0 -1.523926 0.930939 -1.202268 12 6 0 -1.203316 -0.735429 0.146408 13 1 0 -1.983955 -1.233165 -0.499207 14 1 0 -1.528747 -0.911003 1.203871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1811978 5.0193605 2.6617684 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7755543709 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007482 -0.000283 0.002613 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.280023352865E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0014 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 0.004511966 0.002969036 0.001850792 2 1 -0.000010255 0.000756768 -0.000049206 3 6 -0.006081938 -0.000709401 -0.001171085 4 1 -0.000170590 -0.000468718 -0.000108712 5 6 0.006051350 -0.001022826 -0.001627281 6 1 -0.000306519 -0.001578071 0.000199509 7 6 -0.003730406 -0.002690715 0.000397774 8 1 -0.001075629 0.001645186 0.000541867 9 6 0.001673973 0.007732447 -0.001483107 10 1 -0.000942900 -0.002204413 0.000383521 11 1 0.000327571 -0.000312901 0.002627790 12 6 0.002238963 -0.004688530 0.003043331 13 1 -0.002982874 0.000865991 -0.000384906 14 1 0.000497288 -0.000293851 -0.004220287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007732447 RMS 0.002594423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005522968 RMS 0.001475703 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 8 7 DE= 8.80D-05 DEPred=-7.74D-05 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.29D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50888. Iteration 1 RMS(Cart)= 0.07821815 RMS(Int)= 0.00308873 Iteration 2 RMS(Cart)= 0.00369786 RMS(Int)= 0.00078730 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00078730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07644 0.00031 0.00109 0.00000 0.00109 2.07753 R2 2.54444 -0.00477 -0.00358 0.00000 -0.00396 2.54048 R3 2.73785 0.00219 -0.00066 0.00000 -0.00138 2.73647 R4 2.08044 -0.00045 0.00007 0.00000 0.00007 2.08051 R5 2.80005 0.00146 0.00005 0.00000 0.00035 2.80040 R6 2.07394 0.00108 0.00230 0.00000 0.00230 2.07624 R7 2.54400 -0.00497 -0.00349 0.00000 -0.00384 2.54015 R8 2.08417 -0.00168 -0.00175 0.00000 -0.00175 2.08241 R9 2.80187 0.00022 -0.00088 0.00000 -0.00054 2.80133 R10 2.13127 -0.00189 -0.00231 0.00000 -0.00231 2.12895 R11 2.12183 0.00248 0.00254 0.00000 0.00254 2.12437 R12 2.85569 0.00552 0.00948 0.00000 0.01019 2.86589 R13 2.13293 -0.00269 -0.00308 0.00000 -0.00308 2.12985 R14 2.11697 0.00416 0.00479 0.00000 0.00479 2.12175 A1 2.13593 -0.00141 -0.00408 0.00000 -0.00449 2.13144 A2 2.04903 0.00003 0.00032 0.00000 -0.00008 2.04894 A3 2.09819 0.00138 0.00378 0.00000 0.00460 2.10280 A4 2.12174 0.00036 -0.00152 0.00000 -0.00244 2.11930 A5 2.14079 -0.00113 0.00583 0.00000 0.00769 2.14847 A6 2.02033 0.00076 -0.00418 0.00000 -0.00509 2.01523 A7 2.04628 0.00025 0.00157 0.00000 0.00116 2.04744 A8 2.09503 0.00200 0.00532 0.00000 0.00616 2.10119 A9 2.14185 -0.00225 -0.00688 0.00000 -0.00730 2.13455 A10 2.12701 -0.00021 -0.00412 0.00000 -0.00504 2.12197 A11 2.14392 -0.00156 0.00442 0.00000 0.00635 2.15027 A12 2.01138 0.00179 0.00012 0.00000 -0.00079 2.01059 A13 1.89908 0.00113 -0.00457 0.00000 -0.00564 1.89344 A14 1.87965 0.00040 0.00152 0.00000 0.00053 1.88018 A15 2.00010 -0.00089 0.01082 0.00000 0.01402 2.01412 A16 1.84696 0.00056 0.00465 0.00000 0.00507 1.85202 A17 1.91378 -0.00079 -0.00606 0.00000 -0.00701 1.90677 A18 1.91782 -0.00026 -0.00660 0.00000 -0.00741 1.91041 A19 1.99502 0.00024 0.01322 0.00000 0.01642 2.01144 A20 1.91837 -0.00078 -0.01398 0.00000 -0.01504 1.90333 A21 1.88109 0.00000 0.00088 0.00000 -0.00009 1.88100 A22 1.90387 0.00011 -0.00113 0.00000 -0.00218 1.90169 A23 1.91533 -0.00028 -0.00541 0.00000 -0.00618 1.90915 A24 1.84409 0.00075 0.00599 0.00000 0.00640 1.85049 D1 0.01309 -0.00016 -0.00389 0.00000 -0.00392 0.00917 D2 3.12574 -0.00032 0.00387 0.00000 0.00374 3.12948 D3 -3.11859 -0.00063 -0.00906 0.00000 -0.00905 -3.12764 D4 -0.00594 -0.00079 -0.00130 0.00000 -0.00139 -0.00733 D5 -0.14480 -0.00037 0.05184 0.00000 0.05182 -0.09298 D6 2.98987 -0.00007 0.05611 0.00000 0.05597 3.04583 D7 2.98737 0.00007 0.05676 0.00000 0.05669 3.04406 D8 -0.16115 0.00036 0.06103 0.00000 0.06084 -0.10031 D9 2.47151 -0.00078 -0.11747 0.00000 -0.11713 2.35438 D10 -1.81730 0.00065 -0.11357 0.00000 -0.11377 -1.93107 D11 0.32236 0.00002 -0.11360 0.00000 -0.11347 0.20889 D12 -0.69746 -0.00094 -0.11012 0.00000 -0.10987 -0.80732 D13 1.29692 0.00049 -0.10622 0.00000 -0.10651 1.19041 D14 -2.84660 -0.00014 -0.10625 0.00000 -0.10621 -2.95281 D15 -3.11214 -0.00062 -0.01295 0.00000 -0.01287 -3.12501 D16 -0.01777 -0.00037 0.00434 0.00000 0.00436 -0.01341 D17 0.02213 -0.00029 -0.00845 0.00000 -0.00846 0.01366 D18 3.11651 -0.00004 0.00884 0.00000 0.00876 3.12526 D19 0.33258 -0.00010 -0.11845 0.00000 -0.11825 0.21433 D20 2.47998 -0.00038 -0.12141 0.00000 -0.12100 2.35898 D21 -1.80156 0.00010 -0.12108 0.00000 -0.12125 -1.92281 D22 -2.85334 0.00009 -0.10225 0.00000 -0.10216 -2.95550 D23 -0.70594 -0.00019 -0.10521 0.00000 -0.10491 -0.81084 D24 1.29570 0.00029 -0.10487 0.00000 -0.10516 1.19054 D25 -0.46037 -0.00003 0.16441 0.00000 0.16424 -0.29613 D26 -2.61561 0.00073 0.17424 0.00000 0.17395 -2.44166 D27 1.65497 -0.00007 0.17069 0.00000 0.17091 1.82587 D28 -2.60160 -0.00027 0.16742 0.00000 0.16707 -2.43453 D29 1.52635 0.00049 0.17725 0.00000 0.17677 1.70312 D30 -0.48626 -0.00031 0.17370 0.00000 0.17373 -0.31253 D31 1.65850 -0.00033 0.16896 0.00000 0.16915 1.82765 D32 -0.49673 0.00043 0.17879 0.00000 0.17885 -0.31788 D33 -2.50934 -0.00038 0.17524 0.00000 0.17581 -2.33353 Item Value Threshold Converged? Maximum Force 0.005523 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.255208 0.001800 NO RMS Displacement 0.077959 0.001200 NO Predicted change in Energy=-1.449594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314571 0.631921 -0.076674 2 1 0 -2.322154 1.063310 -0.162212 3 6 0 -0.207921 1.395233 -0.075235 4 1 0 -0.266913 2.491944 -0.151710 5 6 0 -1.214042 -0.807757 0.042284 6 1 0 -2.152070 -1.373020 0.130137 7 6 0 -0.011284 -1.407940 0.039777 8 1 0 0.087383 -2.502993 0.113623 9 6 0 1.159219 0.838159 0.053808 10 1 0 1.821324 1.335937 -0.709768 11 1 0 1.559281 1.142400 1.059365 12 6 0 1.265315 -0.667074 -0.097765 13 1 0 2.002253 -1.060258 0.658943 14 1 0 1.696117 -0.910721 -1.105578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099380 0.000000 3 C 1.344366 2.141896 0.000000 4 H 2.136095 2.503022 1.100956 0.000000 5 C 1.448078 2.184175 2.424717 3.438417 0.000000 6 H 2.182650 2.459695 3.388969 4.309431 1.098697 7 C 2.423458 3.389394 2.812413 3.912941 1.344192 8 H 3.439386 4.312826 3.913954 5.014511 2.138368 9 C 2.485799 3.495328 1.481910 2.193421 2.888172 10 H 3.275711 4.188383 2.126966 2.451227 3.791365 11 H 3.132124 4.069895 2.115241 2.573511 3.539617 12 C 2.888537 3.983505 2.534569 3.511414 2.487291 13 H 3.795514 4.887159 3.384275 4.292366 3.284597 14 H 3.535906 4.575286 3.162972 4.042460 3.130050 6 7 8 9 10 6 H 0.000000 7 C 2.142976 0.000000 8 H 2.508437 1.101966 0.000000 9 C 3.982433 2.532831 3.509374 0.000000 10 H 4.881777 3.383656 4.292075 1.126594 0.000000 11 H 4.578747 3.163933 4.043489 1.124170 1.798876 12 C 3.496972 1.482398 2.191531 1.516561 2.166967 13 H 4.199506 2.135083 2.458777 2.163534 2.765475 14 H 4.068077 2.115250 2.570954 2.165876 2.284692 11 12 13 14 11 H 0.000000 12 C 2.167847 0.000000 13 H 2.282162 1.127066 0.000000 14 H 2.986806 1.122783 1.797112 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281275 0.716912 0.043199 2 1 0 2.258207 1.215396 0.119061 3 6 0 0.126905 1.405661 0.023838 4 1 0 0.113630 2.505346 0.075023 5 6 0 1.275695 -0.728613 -0.042561 6 1 0 2.248967 -1.232920 -0.117084 7 6 0 0.114933 -1.406276 -0.026567 8 1 0 0.088504 -2.506852 -0.075174 9 6 0 -1.200478 0.757183 -0.092725 10 1 0 -1.895212 1.227823 0.658978 11 1 0 -1.617835 1.011296 -1.105147 12 6 0 -1.207797 -0.747885 0.093483 13 1 0 -1.915965 -1.205911 -0.654172 14 1 0 -1.623493 -0.996068 1.106520 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1617576 5.0124682 2.6397269 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6575650539 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003573 -0.000154 0.001779 Ang= 0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003965 0.000136 -0.000834 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.278578495331E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0014 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 0.002554833 0.001659192 0.000888740 2 1 -0.000006545 0.000445890 0.000008939 3 6 -0.003055796 -0.000727876 -0.000614853 4 1 -0.000052589 -0.000160126 -0.000084788 5 6 0.003292754 -0.000584857 -0.000724027 6 1 -0.000147864 -0.000881315 0.000021572 7 6 -0.001848580 -0.001012608 0.000314845 8 1 -0.000512985 0.000756078 0.000297690 9 6 0.000390876 0.003658216 -0.000893123 10 1 -0.000373345 -0.001154668 0.000430794 11 1 0.000215926 0.000040374 0.001434362 12 6 0.000563794 -0.002155504 0.001676900 13 1 -0.001431296 0.000496431 -0.000503992 14 1 0.000410815 -0.000379227 -0.002253058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658216 RMS 0.001312339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780725 RMS 0.000773996 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00750 0.00906 0.01366 0.01503 Eigenvalues --- 0.01833 0.02751 0.03391 0.03442 0.05223 Eigenvalues --- 0.05454 0.09465 0.09977 0.10497 0.12291 Eigenvalues --- 0.14937 0.16005 0.16039 0.16699 0.19849 Eigenvalues --- 0.21779 0.22021 0.27712 0.28317 0.31095 Eigenvalues --- 0.35401 0.35939 0.37174 0.37229 0.37230 Eigenvalues --- 0.37231 0.37623 0.39498 0.49687 0.69245 Eigenvalues --- 2.05404 RFO step: Lambda=-3.18305782D-05 EMin= 1.81707553D-04 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.01541354 RMS(Int)= 0.00012219 Iteration 2 RMS(Cart)= 0.00014547 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07753 0.00018 0.00000 -0.00032 -0.00032 2.07720 R2 2.54048 -0.00273 0.00000 -0.00145 -0.00144 2.53905 R3 2.73647 0.00118 0.00000 -0.00053 -0.00050 2.73597 R4 2.08051 -0.00015 0.00000 -0.00023 -0.00023 2.08028 R5 2.80040 0.00040 0.00000 0.00124 0.00123 2.80163 R6 2.07624 0.00058 0.00000 -0.00035 -0.00035 2.07589 R7 2.54015 -0.00278 0.00000 -0.00095 -0.00094 2.53922 R8 2.08241 -0.00078 0.00000 -0.00015 -0.00015 2.08227 R9 2.80133 -0.00025 0.00000 0.00159 0.00158 2.80290 R10 2.12895 -0.00102 0.00000 -0.00026 -0.00026 2.12870 R11 2.12437 0.00137 0.00000 0.00010 0.00010 2.12447 R12 2.86589 0.00260 0.00000 -0.00034 -0.00037 2.86551 R13 2.12985 -0.00145 0.00000 -0.00020 -0.00020 2.12964 R14 2.12175 0.00226 0.00000 0.00022 0.00022 2.12197 A1 2.13144 -0.00075 0.00000 -0.00009 -0.00007 2.13136 A2 2.04894 0.00010 0.00000 -0.00008 -0.00006 2.04888 A3 2.10280 0.00065 0.00000 0.00016 0.00013 2.10292 A4 2.11930 0.00020 0.00000 0.00006 0.00009 2.11940 A5 2.14847 -0.00054 0.00000 -0.00177 -0.00184 2.14663 A6 2.01523 0.00034 0.00000 0.00177 0.00181 2.01704 A7 2.04744 0.00022 0.00000 -0.00032 -0.00031 2.04713 A8 2.10119 0.00097 0.00000 0.00015 0.00010 2.10130 A9 2.13455 -0.00119 0.00000 0.00016 0.00018 2.13473 A10 2.12197 -0.00008 0.00000 0.00039 0.00043 2.12240 A11 2.15027 -0.00079 0.00000 -0.00213 -0.00220 2.14807 A12 2.01059 0.00088 0.00000 0.00167 0.00171 2.01229 A13 1.89344 0.00061 0.00000 0.00237 0.00241 1.89585 A14 1.88018 0.00016 0.00000 -0.00022 -0.00019 1.87999 A15 2.01412 -0.00046 0.00000 -0.00239 -0.00252 2.01161 A16 1.85202 0.00025 0.00000 0.00101 0.00099 1.85301 A17 1.90677 -0.00050 0.00000 -0.00037 -0.00033 1.90644 A18 1.91041 0.00002 0.00000 -0.00010 -0.00007 1.91033 A19 2.01144 0.00014 0.00000 -0.00238 -0.00251 2.00893 A20 1.90333 -0.00038 0.00001 0.00253 0.00257 1.90590 A21 1.88100 -0.00006 0.00000 -0.00001 0.00003 1.88103 A22 1.90169 -0.00002 0.00000 -0.00073 -0.00069 1.90100 A23 1.90915 -0.00002 0.00000 -0.00008 -0.00005 1.90910 A24 1.85049 0.00035 0.00000 0.00096 0.00094 1.85143 D1 0.00917 -0.00006 0.00000 -0.00343 -0.00343 0.00575 D2 3.12948 -0.00016 0.00000 0.00058 0.00058 3.13007 D3 -3.12764 -0.00027 0.00000 -0.00174 -0.00174 -3.12938 D4 -0.00733 -0.00036 0.00000 0.00227 0.00227 -0.00506 D5 -0.09298 -0.00014 -0.00002 -0.00717 -0.00720 -0.10018 D6 3.04583 -0.00001 -0.00002 -0.01274 -0.01277 3.03307 D7 3.04406 0.00005 -0.00002 -0.00878 -0.00881 3.03525 D8 -0.10031 0.00018 -0.00002 -0.01436 -0.01438 -0.11469 D9 2.35438 -0.00036 0.00005 0.02074 0.02077 2.37516 D10 -1.93107 0.00032 0.00004 0.02300 0.02305 -1.90802 D11 0.20889 0.00014 0.00005 0.02106 0.02110 0.22999 D12 -0.80732 -0.00045 0.00004 0.02452 0.02455 -0.78277 D13 1.19041 0.00022 0.00004 0.02677 0.02683 1.21724 D14 -2.95281 0.00005 0.00004 0.02484 0.02487 -2.92794 D15 -3.12501 -0.00027 0.00001 0.00371 0.00370 -3.12131 D16 -0.01341 -0.00018 0.00000 0.00093 0.00093 -0.01248 D17 0.01366 -0.00014 0.00000 -0.00215 -0.00216 0.01151 D18 3.12526 -0.00005 0.00000 -0.00493 -0.00493 3.12033 D19 0.21433 0.00007 0.00005 0.02229 0.02233 0.23665 D20 2.35898 -0.00016 0.00005 0.02161 0.02164 2.38062 D21 -1.92281 0.00004 0.00005 0.02402 0.02408 -1.89874 D22 -2.95550 0.00014 0.00004 0.01966 0.01970 -2.93581 D23 -0.81084 -0.00008 0.00004 0.01898 0.01901 -0.79184 D24 1.19054 0.00011 0.00004 0.02139 0.02145 1.21199 D25 -0.29613 -0.00015 -0.00007 -0.03172 -0.03178 -0.32791 D26 -2.44166 0.00027 -0.00007 -0.03278 -0.03284 -2.47450 D27 1.82587 -0.00013 -0.00007 -0.03347 -0.03355 1.79233 D28 -2.43453 -0.00023 -0.00007 -0.03284 -0.03290 -2.46743 D29 1.70312 0.00019 -0.00007 -0.03390 -0.03395 1.66917 D30 -0.31253 -0.00021 -0.00007 -0.03459 -0.03466 -0.34719 D31 1.82765 -0.00025 -0.00007 -0.03379 -0.03386 1.79379 D32 -0.31788 0.00016 -0.00007 -0.03484 -0.03492 -0.35279 D33 -2.33353 -0.00024 -0.00007 -0.03554 -0.03563 -2.36916 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.047955 0.001800 NO RMS Displacement 0.015427 0.001200 NO Predicted change in Energy=-1.601268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312743 0.631321 -0.082919 2 1 0 -2.319812 1.061262 -0.178953 3 6 0 -0.207269 1.394993 -0.080147 4 1 0 -0.266181 2.490633 -0.169267 5 6 0 -1.212405 -0.806821 0.050670 6 1 0 -2.150484 -1.370578 0.145098 7 6 0 -0.010583 -1.407761 0.046849 8 1 0 0.088044 -2.502205 0.128218 9 6 0 1.158924 0.837170 0.062428 10 1 0 1.833648 1.342607 -0.684693 11 1 0 1.542963 1.128169 1.078159 12 6 0 1.264793 -0.666098 -0.105892 13 1 0 2.016098 -1.064571 0.633566 14 1 0 1.676942 -0.898983 -1.124124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099208 0.000000 3 C 1.343605 2.141022 0.000000 4 H 2.135366 2.502118 1.100836 0.000000 5 C 1.447814 2.183760 2.423921 3.437574 0.000000 6 H 2.182064 2.459172 3.387507 4.307944 1.098514 7 C 2.422874 3.388155 2.812516 3.912737 1.343696 8 H 3.438862 4.311661 3.913921 5.014220 2.138109 9 C 2.484479 3.494293 1.482558 2.195118 2.885488 10 H 3.281438 4.193585 2.129217 2.448042 3.799899 11 H 3.122502 4.062737 2.115699 2.585611 3.520223 12 C 2.885744 3.979762 2.532929 3.508968 2.486126 13 H 3.804022 4.896883 3.391490 4.300327 3.290811 14 H 3.516270 4.550818 3.146818 4.022061 3.120410 6 7 8 9 10 6 H 0.000000 7 C 2.142478 0.000000 8 H 2.508361 1.101887 0.000000 9 C 3.979092 2.531345 3.507498 0.000000 10 H 4.891139 3.391293 4.300063 1.126459 0.000000 11 H 4.555864 3.147705 4.024772 1.124222 1.799480 12 C 3.496199 1.483233 2.193361 1.516363 2.166450 13 H 4.206264 2.137628 2.457552 2.162768 2.750564 14 H 4.059867 2.116076 2.581333 2.165751 2.289625 11 12 13 14 11 H 0.000000 12 C 2.167660 0.000000 13 H 2.286838 1.126959 0.000000 14 H 2.996222 1.122897 1.797754 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279529 0.717195 0.048227 2 1 0 2.255735 1.215218 0.133397 3 6 0 0.125932 1.405650 0.025460 4 1 0 0.112006 2.504715 0.086292 5 6 0 1.274881 -0.727395 -0.048232 6 1 0 2.248408 -1.230029 -0.127835 7 6 0 0.115474 -1.406315 -0.029219 8 1 0 0.089676 -2.506619 -0.082344 9 6 0 -1.200052 0.755085 -0.103030 10 1 0 -1.908227 1.233782 0.630623 11 1 0 -1.600512 0.993777 -1.126032 12 6 0 -1.206502 -0.747065 0.103999 13 1 0 -1.928322 -1.213316 -0.625126 14 1 0 -1.604335 -0.980456 1.127794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1628380 5.0159856 2.6435649 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6802367256 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000766 -0.000018 -0.000278 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.278324349108E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0014 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 0.001667455 0.001518424 0.001265302 2 1 -0.000179984 0.000484637 -0.000015149 3 6 -0.001778388 -0.000262106 -0.001150712 4 1 0.000062109 -0.000110757 0.000088826 5 6 0.002659638 -0.000757606 -0.001198253 6 1 -0.000281646 -0.000963771 0.000213417 7 6 -0.000712580 -0.001100778 0.000330700 8 1 -0.000409807 0.000799736 0.000331172 9 6 0.000148008 0.003886099 -0.000669159 10 1 -0.000472162 -0.001121598 0.000454224 11 1 0.000194625 0.000076274 0.001385330 12 6 0.000324111 -0.002449329 0.001662329 13 1 -0.001543754 0.000424550 -0.000530484 14 1 0.000322373 -0.000423777 -0.002167542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003886099 RMS 0.001198540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818931 RMS 0.000709109 Search for a local minimum. Step number 10 out of a maximum of 81 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 DE= -2.54D-05 DEPred=-1.60D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.1352D-01 3.9119D-01 Trust test= 1.59D+00 RLast= 1.30D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00759 0.00915 0.01382 0.01496 Eigenvalues --- 0.01835 0.03240 0.03431 0.03460 0.05186 Eigenvalues --- 0.05379 0.09486 0.09834 0.10209 0.12216 Eigenvalues --- 0.15025 0.16007 0.16105 0.16522 0.19330 Eigenvalues --- 0.21726 0.22019 0.27701 0.28546 0.32700 Eigenvalues --- 0.35184 0.35911 0.37172 0.37224 0.37230 Eigenvalues --- 0.37235 0.37781 0.39347 0.49483 0.75393 Eigenvalues --- 1.05135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.02363806D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.43527 -1.43527 Iteration 1 RMS(Cart)= 0.03163466 RMS(Int)= 0.00053125 Iteration 2 RMS(Cart)= 0.00061656 RMS(Int)= 0.00018327 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07720 0.00036 -0.00047 0.00010 -0.00036 2.07684 R2 2.53905 -0.00154 -0.00206 -0.00087 -0.00285 2.53619 R3 2.73597 0.00166 -0.00072 0.00087 0.00031 2.73628 R4 2.08028 -0.00012 -0.00033 -0.00053 -0.00086 2.07942 R5 2.80163 0.00005 0.00176 -0.00070 0.00099 2.80262 R6 2.07589 0.00075 -0.00050 0.00038 -0.00012 2.07577 R7 2.53922 -0.00196 -0.00135 -0.00084 -0.00209 2.53712 R8 2.08227 -0.00081 -0.00021 -0.00090 -0.00111 2.08115 R9 2.80290 -0.00073 0.00226 -0.00065 0.00155 2.80445 R10 2.12870 -0.00109 -0.00037 -0.00172 -0.00209 2.12661 R11 2.12447 0.00134 0.00014 0.00044 0.00058 2.12505 R12 2.86551 0.00282 -0.00054 0.00094 0.00023 2.86574 R13 2.12964 -0.00153 -0.00029 -0.00179 -0.00208 2.12757 R14 2.12197 0.00217 0.00031 0.00092 0.00123 2.12319 A1 2.13136 -0.00061 -0.00011 -0.00048 -0.00049 2.13087 A2 2.04888 0.00016 -0.00009 0.00024 0.00025 2.04913 A3 2.10292 0.00045 0.00018 0.00023 0.00021 2.10313 A4 2.11940 0.00035 0.00014 0.00079 0.00114 2.12054 A5 2.14663 -0.00057 -0.00265 -0.00178 -0.00485 2.14177 A6 2.01704 0.00022 0.00260 0.00088 0.00368 2.02072 A7 2.04713 0.00032 -0.00045 0.00070 0.00034 2.04747 A8 2.10130 0.00079 0.00015 0.00030 0.00024 2.10154 A9 2.13473 -0.00111 0.00026 -0.00099 -0.00064 2.13409 A10 2.12240 -0.00003 0.00061 0.00045 0.00127 2.12367 A11 2.14807 -0.00069 -0.00316 -0.00187 -0.00545 2.14261 A12 2.01229 0.00072 0.00245 0.00146 0.00411 2.01641 A13 1.89585 0.00049 0.00346 0.00154 0.00521 1.90105 A14 1.87999 0.00011 -0.00027 0.00024 0.00020 1.88019 A15 2.01161 -0.00033 -0.00361 -0.00165 -0.00602 2.00559 A16 1.85301 0.00024 0.00142 0.00245 0.00377 1.85678 A17 1.90644 -0.00046 -0.00047 -0.00184 -0.00205 1.90440 A18 1.91033 0.00001 -0.00010 -0.00034 -0.00029 1.91004 A19 2.00893 0.00032 -0.00361 -0.00135 -0.00571 2.00322 A20 1.90590 -0.00052 0.00369 0.00018 0.00409 1.90999 A21 1.88103 -0.00015 0.00004 -0.00001 0.00027 1.88130 A22 1.90100 0.00001 -0.00099 -0.00128 -0.00201 1.89900 A23 1.90910 0.00000 -0.00007 0.00013 0.00021 1.90931 A24 1.85143 0.00035 0.00135 0.00269 0.00394 1.85538 D1 0.00575 0.00000 -0.00492 -0.00015 -0.00509 0.00065 D2 3.13007 -0.00023 0.00083 -0.00810 -0.00726 3.12281 D3 -3.12938 -0.00027 -0.00249 0.00236 -0.00018 -3.12956 D4 -0.00506 -0.00050 0.00326 -0.00559 -0.00235 -0.00741 D5 -0.10018 -0.00023 -0.01033 -0.00324 -0.01359 -0.11377 D6 3.03307 0.00006 -0.01832 -0.00090 -0.01922 3.01385 D7 3.03525 0.00003 -0.01264 -0.00564 -0.01828 3.01697 D8 -0.11469 0.00031 -0.02064 -0.00329 -0.02390 -0.13859 D9 2.37516 -0.00027 0.02982 0.01587 0.04557 2.42072 D10 -1.90802 0.00031 0.03308 0.01964 0.05274 -1.85528 D11 0.22999 0.00018 0.03028 0.01825 0.04845 0.27845 D12 -0.78277 -0.00049 0.03523 0.00835 0.04349 -0.73928 D13 1.21724 0.00010 0.03850 0.01212 0.05067 1.26791 D14 -2.92794 -0.00003 0.03570 0.01073 0.04638 -2.88156 D15 -3.12131 -0.00037 0.00531 -0.00375 0.00150 -3.11980 D16 -0.01248 -0.00024 0.00133 -0.00224 -0.00094 -0.01342 D17 0.01151 -0.00006 -0.00309 -0.00128 -0.00440 0.00711 D18 3.12033 0.00007 -0.00708 0.00023 -0.00684 3.11349 D19 0.23665 0.00006 0.03205 0.01506 0.04702 0.28368 D20 2.38062 -0.00011 0.03105 0.01255 0.04348 2.42410 D21 -1.89874 -0.00005 0.03456 0.01581 0.05039 -1.84835 D22 -2.93581 0.00017 0.02827 0.01647 0.04469 -2.89112 D23 -0.79184 0.00000 0.02728 0.01396 0.04114 -0.75069 D24 1.21199 0.00006 0.03078 0.01722 0.04805 1.26004 D25 -0.32791 -0.00019 -0.04562 -0.02202 -0.06762 -0.39554 D26 -2.47450 0.00027 -0.04713 -0.02030 -0.06738 -2.54187 D27 1.79233 -0.00016 -0.04815 -0.02288 -0.07109 1.72124 D28 -2.46743 -0.00024 -0.04722 -0.02143 -0.06859 -2.53602 D29 1.66917 0.00022 -0.04873 -0.01970 -0.06834 1.60083 D30 -0.34719 -0.00021 -0.04975 -0.02228 -0.07205 -0.41924 D31 1.79379 -0.00027 -0.04860 -0.02314 -0.07180 1.72199 D32 -0.35279 0.00019 -0.05011 -0.02141 -0.07155 -0.42435 D33 -2.36916 -0.00024 -0.05114 -0.02399 -0.07526 -2.44442 Item Value Threshold Converged? Maximum Force 0.002819 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.100040 0.001800 NO RMS Displacement 0.031700 0.001200 NO Predicted change in Energy=-3.849738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308097 0.630363 -0.096477 2 1 0 -2.314336 1.057829 -0.208692 3 6 0 -0.204942 1.394734 -0.093907 4 1 0 -0.262803 2.488049 -0.204146 5 6 0 -1.207958 -0.805089 0.065057 6 1 0 -2.145627 -1.366440 0.175768 7 6 0 -0.008092 -1.407449 0.060186 8 1 0 0.091146 -2.499620 0.161045 9 6 0 1.157511 0.835187 0.079762 10 1 0 1.858419 1.353738 -0.631754 11 1 0 1.505972 1.097818 1.116181 12 6 0 1.263074 -0.663916 -0.123402 13 1 0 2.040735 -1.071763 0.581202 14 1 0 1.636931 -0.874300 -1.161827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099016 0.000000 3 C 1.342096 2.139211 0.000000 4 H 2.134298 2.500867 1.100381 0.000000 5 C 1.447979 2.183912 2.422918 3.436647 0.000000 6 H 2.182383 2.460356 3.385715 4.306558 1.098452 7 C 2.422238 3.386540 2.813312 3.912755 1.342587 8 H 3.438167 4.310277 3.913906 5.013530 2.137363 9 C 2.480370 3.490916 1.483082 2.197691 2.878570 10 H 3.291901 4.204572 2.132702 2.443173 3.814281 11 H 3.099684 4.043716 2.116530 2.608557 3.477260 12 C 2.878681 3.971088 2.528632 3.502813 2.482226 13 H 3.817218 4.911795 3.403299 4.312229 3.300231 14 H 3.474502 4.500455 3.111504 3.978885 3.098939 6 7 8 9 10 6 H 0.000000 7 C 2.141051 0.000000 8 H 2.507483 1.101298 0.000000 9 C 3.970781 2.527535 3.502096 0.000000 10 H 4.907529 3.403938 4.312789 1.125354 0.000000 11 H 4.504567 3.111894 3.981907 1.124529 1.801386 12 C 3.493177 1.484052 2.196391 1.516486 2.164205 13 H 4.216259 2.140522 2.452795 2.160552 2.718006 14 H 4.042166 2.117466 2.604055 2.166502 2.300909 11 12 13 14 11 H 0.000000 12 C 2.167781 0.000000 13 H 2.297664 1.125860 0.000000 14 H 3.015911 1.123546 1.800055 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.275504 0.717745 0.057858 2 1 0 2.250550 1.215124 0.156528 3 6 0 0.123557 1.405874 0.031062 4 1 0 0.107694 2.503540 0.106654 5 6 0 1.272252 -0.725573 -0.058179 6 1 0 2.245709 -1.225927 -0.151038 7 6 0 0.115497 -1.406668 -0.034296 8 1 0 0.089980 -2.505675 -0.100552 9 6 0 -1.197904 0.750925 -0.124867 10 1 0 -1.933561 1.243456 0.569860 11 1 0 -1.560960 0.956724 -1.169090 12 6 0 -1.203086 -0.744721 0.125625 13 1 0 -1.950104 -1.225891 -0.565750 14 1 0 -1.564227 -0.946841 1.170173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1627660 5.0285777 2.6533065 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7422154091 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001610 0.000037 -0.000438 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277797654485E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0014 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 -0.000352452 0.000743576 0.001759762 2 1 -0.000426866 0.000421187 -0.000219323 3 6 0.000216337 0.000713025 -0.001321065 4 1 0.000200440 0.000110378 0.000175775 5 6 0.000918777 -0.000637011 -0.001718221 6 1 -0.000442420 -0.000880768 0.000429157 7 6 0.001028165 -0.001256246 0.000377819 8 1 -0.000213906 0.000578181 0.000267208 9 6 0.000110827 0.003564493 -0.000440959 10 1 -0.000286979 -0.000722879 0.000296507 11 1 0.000142322 0.000150698 0.001115206 12 6 0.000176448 -0.002454036 0.001347116 13 1 -0.001237696 0.000085615 -0.000386088 14 1 0.000167004 -0.000416215 -0.001682894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564493 RMS 0.001007521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003010122 RMS 0.000605697 Search for a local minimum. Step number 11 out of a maximum of 81 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= -5.27D-05 DEPred=-3.85D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 7.1352D-01 8.1059D-01 Trust test= 1.37D+00 RLast= 2.70D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00760 0.00923 0.01372 0.01516 Eigenvalues --- 0.01847 0.03358 0.03480 0.03583 0.04993 Eigenvalues --- 0.05309 0.09302 0.09519 0.10117 0.12073 Eigenvalues --- 0.15078 0.16000 0.16124 0.16268 0.19019 Eigenvalues --- 0.21588 0.22022 0.27362 0.28044 0.32250 Eigenvalues --- 0.34805 0.35978 0.37175 0.37220 0.37230 Eigenvalues --- 0.37233 0.37651 0.39201 0.48667 0.58055 Eigenvalues --- 1.21689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.44416667D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74139 -1.42657 0.68518 Iteration 1 RMS(Cart)= 0.01272901 RMS(Int)= 0.00008986 Iteration 2 RMS(Cart)= 0.00010366 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07684 0.00058 -0.00005 0.00059 0.00054 2.07738 R2 2.53619 0.00094 -0.00113 0.00031 -0.00082 2.53538 R3 2.73628 0.00193 0.00057 0.00019 0.00077 2.73706 R4 2.07942 0.00008 -0.00048 0.00027 -0.00021 2.07921 R5 2.80262 0.00016 -0.00011 0.00233 0.00221 2.80483 R6 2.07577 0.00087 0.00015 0.00094 0.00110 2.07687 R7 2.53712 0.00001 -0.00091 -0.00005 -0.00095 2.53617 R8 2.08115 -0.00057 -0.00072 -0.00037 -0.00110 2.08005 R9 2.80445 -0.00080 0.00007 0.00118 0.00124 2.80569 R10 2.12661 -0.00070 -0.00137 -0.00081 -0.00218 2.12443 R11 2.12505 0.00111 0.00036 0.00143 0.00179 2.12685 R12 2.86574 0.00301 0.00043 0.00472 0.00512 2.87087 R13 2.12757 -0.00113 -0.00140 -0.00131 -0.00272 2.12485 R14 2.12319 0.00169 0.00076 0.00221 0.00297 2.12616 A1 2.13087 -0.00027 -0.00032 -0.00080 -0.00114 2.12973 A2 2.04913 0.00021 0.00023 0.00007 0.00028 2.04940 A3 2.10313 0.00007 0.00007 0.00086 0.00091 2.10405 A4 2.12054 0.00045 0.00078 0.00041 0.00120 2.12173 A5 2.14177 -0.00044 -0.00233 -0.00021 -0.00257 2.13920 A6 2.02072 -0.00001 0.00149 -0.00010 0.00140 2.02212 A7 2.04747 0.00035 0.00047 0.00054 0.00101 2.04848 A8 2.10154 0.00045 0.00011 0.00170 0.00181 2.10336 A9 2.13409 -0.00079 -0.00060 -0.00217 -0.00277 2.13131 A10 2.12367 -0.00002 0.00065 -0.00084 -0.00019 2.12349 A11 2.14261 -0.00035 -0.00253 -0.00084 -0.00338 2.13923 A12 2.01641 0.00037 0.00188 0.00165 0.00354 2.01995 A13 1.90105 0.00032 0.00221 0.00297 0.00518 1.90623 A14 1.88019 0.00000 0.00028 -0.00066 -0.00036 1.87983 A15 2.00559 -0.00016 -0.00274 -0.00062 -0.00342 2.00217 A16 1.85678 0.00014 0.00212 0.00210 0.00420 1.86099 A17 1.90440 -0.00028 -0.00129 -0.00200 -0.00325 1.90114 A18 1.91004 0.00002 -0.00017 -0.00152 -0.00169 1.90835 A19 2.00322 0.00047 -0.00251 0.00057 -0.00201 2.00122 A20 1.90999 -0.00062 0.00127 -0.00142 -0.00015 1.90984 A21 1.88130 -0.00026 0.00018 -0.00094 -0.00073 1.88056 A22 1.89900 0.00013 -0.00102 0.00053 -0.00047 1.89853 A23 1.90931 0.00002 0.00019 -0.00120 -0.00100 1.90831 A24 1.85538 0.00025 0.00228 0.00264 0.00492 1.86029 D1 0.00065 0.00012 -0.00143 0.00187 0.00043 0.00109 D2 3.12281 -0.00015 -0.00578 0.00780 0.00202 3.12483 D3 -3.12956 -0.00032 0.00105 -0.01220 -0.01117 -3.14073 D4 -0.00741 -0.00059 -0.00330 -0.00627 -0.00958 -0.01699 D5 -0.11377 -0.00037 -0.00515 -0.00928 -0.01443 -0.12820 D6 3.01385 0.00007 -0.00550 -0.00384 -0.00934 3.00451 D7 3.01697 0.00005 -0.00752 0.00415 -0.00336 3.01361 D8 -0.13859 0.00048 -0.00787 0.00959 0.00173 -0.13687 D9 2.42072 -0.00012 0.01955 -0.00093 0.01859 2.43931 D10 -1.85528 0.00020 0.02331 0.00271 0.02601 -1.82927 D11 0.27845 0.00012 0.02147 -0.00017 0.02128 0.29972 D12 -0.73928 -0.00037 0.01543 0.00469 0.02009 -0.71918 D13 1.26791 -0.00004 0.01919 0.00833 0.02752 1.29542 D14 -2.88156 -0.00013 0.01735 0.00545 0.02279 -2.85877 D15 -3.11980 -0.00041 -0.00142 -0.00575 -0.00718 -3.12698 D16 -0.01342 -0.00030 -0.00133 -0.00674 -0.00807 -0.02149 D17 0.00711 0.00007 -0.00179 -0.00001 -0.00181 0.00530 D18 3.11349 0.00017 -0.00169 -0.00101 -0.00270 3.11079 D19 0.28368 0.00002 0.01956 0.00057 0.02012 0.30380 D20 2.42410 0.00005 0.01741 0.00057 0.01796 2.44207 D21 -1.84835 -0.00013 0.02086 0.00244 0.02329 -1.82505 D22 -2.89112 0.00011 0.01963 -0.00041 0.01922 -2.87190 D23 -0.75069 0.00014 0.01748 -0.00041 0.01706 -0.73363 D24 1.26004 -0.00004 0.02093 0.00146 0.02239 1.28243 D25 -0.39554 -0.00011 -0.02836 0.00290 -0.02548 -0.42102 D26 -2.54187 0.00027 -0.02746 0.00395 -0.02351 -2.56539 D27 1.72124 -0.00011 -0.02972 0.00116 -0.02857 1.69267 D28 -2.53602 -0.00020 -0.02831 0.00099 -0.02733 -2.56335 D29 1.60083 0.00018 -0.02741 0.00205 -0.02536 1.57547 D30 -0.41924 -0.00020 -0.02967 -0.00074 -0.03042 -0.44966 D31 1.72199 -0.00021 -0.03003 0.00045 -0.02959 1.69240 D32 -0.42435 0.00017 -0.02912 0.00150 -0.02763 -0.45197 D33 -2.44442 -0.00021 -0.03138 -0.00129 -0.03268 -2.47710 Item Value Threshold Converged? Maximum Force 0.003010 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.039428 0.001800 NO RMS Displacement 0.012741 0.001200 NO Predicted change in Energy=-3.046564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306282 0.630700 -0.096842 2 1 0 -2.312279 1.056680 -0.219219 3 6 0 -0.204479 1.396263 -0.098327 4 1 0 -0.261908 2.488083 -0.221698 5 6 0 -1.205264 -0.804688 0.068333 6 1 0 -2.142266 -1.366973 0.185518 7 6 0 -0.006572 -1.408280 0.065298 8 1 0 0.091435 -2.499054 0.175674 9 6 0 1.157644 0.836436 0.086665 10 1 0 1.869422 1.356639 -0.610890 11 1 0 1.491223 1.086040 1.132190 12 6 0 1.262817 -0.663490 -0.130410 13 1 0 2.048290 -1.075065 0.560939 14 1 0 1.620153 -0.864150 -1.178234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099302 0.000000 3 C 1.341663 2.138400 0.000000 4 H 2.134521 2.500589 1.100268 0.000000 5 C 1.448388 2.184688 2.423537 3.437497 0.000000 6 H 2.183871 2.463089 3.386895 4.308484 1.099031 7 C 2.423423 3.387220 2.816274 3.915253 1.342086 8 H 3.438494 4.310107 3.916138 5.015406 2.136311 9 C 2.479301 3.490335 1.484253 2.199580 2.876970 10 H 3.297928 4.210702 2.136669 2.444218 3.819211 11 H 3.089318 4.036558 2.117974 2.621490 3.460879 12 C 2.876860 3.968398 2.529144 3.502218 2.480092 13 H 3.820402 4.916050 3.408381 4.318051 3.301724 14 H 3.459482 4.480326 3.099185 3.961639 3.088761 6 7 8 9 10 6 H 0.000000 7 C 2.139474 0.000000 8 H 2.504221 1.100717 0.000000 9 C 3.969155 2.528756 3.502888 0.000000 10 H 4.913855 3.409011 4.318135 1.124198 0.000000 11 H 4.485053 3.098916 3.965757 1.125478 1.804048 12 C 3.491316 1.484709 2.198891 1.519197 2.163273 13 H 4.217453 2.139895 2.450603 2.161487 2.705247 14 H 4.033416 2.118651 2.615905 2.169303 2.305628 11 12 13 14 11 H 0.000000 12 C 2.169604 0.000000 13 H 2.303699 1.124423 0.000000 14 H 3.026206 1.125117 1.803472 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272254 0.721559 0.057928 2 1 0 2.245615 1.220834 0.166361 3 6 0 0.119531 1.407634 0.033577 4 1 0 0.100016 2.504287 0.120536 5 6 0 1.272463 -0.722070 -0.059382 6 1 0 2.246856 -1.220872 -0.157488 7 6 0 0.118991 -1.407765 -0.036617 8 1 0 0.097922 -2.505788 -0.110634 9 6 0 -1.199538 0.747873 -0.133087 10 1 0 -1.947846 1.239776 0.546537 11 1 0 -1.547019 0.938631 -1.186448 12 6 0 -1.199962 -0.747699 0.133788 13 1 0 -1.952848 -1.236046 -0.543712 14 1 0 -1.545131 -0.938015 1.187603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1538471 5.0332099 2.6549887 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7365849058 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000596 0.000033 -0.001420 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277361492255E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0014 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 -0.000957071 0.000166200 0.000601708 2 1 -0.000356973 0.000264597 0.000079797 3 6 0.001736038 0.000503903 -0.001317482 4 1 0.000222410 0.000104271 0.000450280 5 6 -0.000258092 -0.000415706 -0.000792699 6 1 -0.000321232 -0.000487769 0.000324797 7 6 0.001835459 -0.000436618 0.000069570 8 1 0.000028004 0.000307239 0.000089819 9 6 -0.000605700 0.001515167 0.000053609 10 1 -0.000231385 -0.000225288 0.000198062 11 1 0.000037434 0.000137127 0.000351917 12 6 -0.000524696 -0.001113656 0.000683525 13 1 -0.000591665 -0.000064082 -0.000240471 14 1 -0.000012530 -0.000255385 -0.000552432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835459 RMS 0.000645063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493885 RMS 0.000391361 Search for a local minimum. Step number 12 out of a maximum of 81 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= -4.36D-05 DEPred=-3.05D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.2000D+00 3.4851D-01 Trust test= 1.43D+00 RLast= 1.16D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00776 0.00917 0.01459 0.01513 Eigenvalues --- 0.01909 0.03225 0.03440 0.03572 0.04768 Eigenvalues --- 0.05302 0.09028 0.09543 0.10078 0.12008 Eigenvalues --- 0.15071 0.15728 0.16013 0.16302 0.18793 Eigenvalues --- 0.21505 0.22018 0.27220 0.28173 0.34078 Eigenvalues --- 0.34464 0.36021 0.37138 0.37192 0.37230 Eigenvalues --- 0.37232 0.38028 0.38626 0.44105 0.50936 Eigenvalues --- 1.31183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.42294742D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15991 0.72956 -3.39718 2.50772 Iteration 1 RMS(Cart)= 0.00701217 RMS(Int)= 0.00030670 Iteration 2 RMS(Cart)= 0.00003524 RMS(Int)= 0.00030519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07738 0.00042 0.00058 0.00020 0.00078 2.07816 R2 2.53538 0.00149 0.00094 0.00061 0.00140 2.53678 R3 2.73706 0.00128 0.00165 -0.00002 0.00136 2.73842 R4 2.07921 0.00004 -0.00023 0.00028 0.00005 2.07926 R5 2.80483 -0.00074 -0.00184 0.00085 -0.00088 2.80395 R6 2.07687 0.00056 0.00094 0.00030 0.00124 2.07811 R7 2.53617 0.00079 0.00034 0.00048 0.00067 2.53685 R8 2.08005 -0.00029 -0.00079 0.00008 -0.00072 2.07934 R9 2.80569 -0.00116 -0.00238 0.00057 -0.00169 2.80400 R10 2.12443 -0.00037 -0.00156 0.00041 -0.00115 2.12327 R11 2.12685 0.00037 0.00055 0.00041 0.00096 2.12781 R12 2.87087 0.00118 0.00196 0.00119 0.00344 2.87431 R13 2.12485 -0.00054 -0.00178 0.00023 -0.00154 2.12331 R14 2.12616 0.00056 0.00102 0.00062 0.00164 2.12780 A1 2.12973 0.00003 -0.00044 -0.00012 -0.00071 2.12902 A2 2.04940 0.00022 0.00042 0.00031 0.00056 2.04997 A3 2.10405 -0.00025 0.00001 -0.00019 0.00015 2.10420 A4 2.12173 0.00035 0.00097 0.00019 0.00077 2.12251 A5 2.13920 -0.00016 -0.00010 -0.00002 0.00055 2.13975 A6 2.02212 -0.00020 -0.00104 -0.00023 -0.00165 2.02047 A7 2.04848 0.00033 0.00125 0.00035 0.00144 2.04992 A8 2.10336 -0.00009 0.00025 0.00014 0.00074 2.10409 A9 2.13131 -0.00023 -0.00147 -0.00052 -0.00214 2.12917 A10 2.12349 0.00006 0.00003 -0.00036 -0.00070 2.12279 A11 2.13923 -0.00002 0.00014 -0.00028 0.00058 2.13981 A12 2.01995 -0.00004 -0.00005 0.00058 0.00017 2.02012 A13 1.90623 -0.00006 -0.00058 0.00171 0.00074 1.90697 A14 1.87983 -0.00004 0.00059 -0.00069 -0.00046 1.87936 A15 2.00217 0.00012 0.00041 -0.00087 0.00078 2.00295 A16 1.86099 0.00003 0.00154 -0.00041 0.00129 1.86228 A17 1.90114 -0.00004 -0.00152 0.00055 -0.00140 1.89974 A18 1.90835 -0.00001 -0.00035 -0.00027 -0.00087 1.90748 A19 2.00122 0.00040 0.00091 -0.00047 0.00169 2.00291 A20 1.90984 -0.00044 -0.00284 0.00040 -0.00282 1.90702 A21 1.88056 -0.00020 0.00005 -0.00083 -0.00114 1.87942 A22 1.89853 0.00010 -0.00013 0.00150 0.00093 1.89945 A23 1.90831 0.00003 0.00016 -0.00041 -0.00052 1.90779 A24 1.86029 0.00009 0.00193 -0.00020 0.00190 1.86219 D1 0.00109 0.00010 0.00413 0.00085 0.00502 0.00611 D2 3.12483 -0.00026 -0.00759 -0.00331 -0.01090 3.11392 D3 -3.14073 0.00003 0.00241 0.00451 0.00700 -3.13374 D4 -0.01699 -0.00033 -0.00932 0.00035 -0.00893 -0.02592 D5 -0.12820 -0.00010 0.00365 0.00393 0.00761 -0.12060 D6 3.00451 0.00018 0.01343 0.00132 0.01476 3.01927 D7 3.01361 -0.00003 0.00529 0.00044 0.00572 3.01933 D8 -0.13687 0.00025 0.01507 -0.00218 0.01288 -0.12399 D9 2.43931 0.00010 -0.00859 0.00433 -0.00409 2.43522 D10 -1.82927 0.00008 -0.00673 0.00436 -0.00243 -1.83169 D11 0.29972 0.00012 -0.00641 0.00291 -0.00338 0.29635 D12 -0.71918 -0.00023 -0.01966 0.00039 -0.01913 -0.73831 D13 1.29542 -0.00025 -0.01780 0.00042 -0.01747 1.27796 D14 -2.85877 -0.00021 -0.01748 -0.00102 -0.01842 -2.87719 D15 -3.12698 -0.00019 -0.00910 0.00278 -0.00623 -3.13321 D16 -0.02149 -0.00010 -0.00444 0.00028 -0.00413 -0.02562 D17 0.00530 0.00011 0.00120 0.00004 0.00128 0.00658 D18 3.11079 0.00020 0.00585 -0.00246 0.00338 3.11417 D19 0.30380 -0.00001 -0.01095 0.00307 -0.00776 0.29604 D20 2.44207 0.00007 -0.01271 0.00501 -0.00752 2.43455 D21 -1.82505 -0.00017 -0.01183 0.00453 -0.00736 -1.83242 D22 -2.87190 0.00007 -0.00657 0.00070 -0.00579 -2.87769 D23 -0.73363 0.00016 -0.00834 0.00263 -0.00555 -0.73919 D24 1.28243 -0.00008 -0.00746 0.00215 -0.00540 1.27704 D25 -0.42102 -0.00015 0.01548 -0.00438 0.01104 -0.40998 D26 -2.56539 0.00006 0.01865 -0.00572 0.01282 -2.55257 D27 1.69267 -0.00012 0.01633 -0.00609 0.01032 1.70299 D28 -2.56335 -0.00012 0.01712 -0.00642 0.01060 -2.55275 D29 1.57547 0.00009 0.02030 -0.00776 0.01238 1.58785 D30 -0.44966 -0.00009 0.01798 -0.00813 0.00988 -0.43978 D31 1.69240 -0.00014 0.01633 -0.00608 0.01032 1.70272 D32 -0.45197 0.00008 0.01950 -0.00743 0.01210 -0.43987 D33 -2.47710 -0.00010 0.01718 -0.00779 0.00961 -2.46749 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.024045 0.001800 NO RMS Displacement 0.007011 0.001200 NO Predicted change in Energy=-4.020806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307079 0.631335 -0.095357 2 1 0 -2.314030 1.059198 -0.206495 3 6 0 -0.204510 1.397075 -0.101253 4 1 0 -0.262144 2.490231 -0.212321 5 6 0 -1.205379 -0.805594 0.062137 6 1 0 -2.141777 -1.370414 0.178118 7 6 0 -0.006170 -1.408958 0.062208 8 1 0 0.091099 -2.499408 0.172661 9 6 0 1.157803 0.838332 0.081872 10 1 0 1.867186 1.353276 -0.621021 11 1 0 1.494493 1.093250 1.125666 12 6 0 1.263354 -0.664550 -0.127182 13 1 0 2.041259 -1.074282 0.572443 14 1 0 1.627829 -0.870350 -1.172480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099713 0.000000 3 C 1.342405 2.138998 0.000000 4 H 2.135665 2.501624 1.100295 0.000000 5 C 1.449107 2.186028 2.424909 3.439111 0.000000 6 H 2.185979 2.465889 3.389697 4.311617 1.099688 7 C 2.424868 3.389721 2.817778 3.917213 1.342442 8 H 3.439228 4.311853 3.917269 5.016921 2.135902 9 C 2.479899 3.490782 1.483787 2.198083 2.878804 10 H 3.297496 4.211992 2.136352 2.448214 3.816816 11 H 3.090804 4.034930 2.117605 2.612956 3.467854 12 C 2.878794 3.971809 2.530927 3.505287 2.479995 13 H 3.816602 4.911926 3.406603 4.315932 3.297462 14 H 3.468276 4.493833 3.105834 3.973337 3.091204 6 7 8 9 10 6 H 0.000000 7 C 2.139098 0.000000 8 H 2.502078 1.100338 0.000000 9 C 3.971782 2.530915 3.505226 0.000000 10 H 4.912117 3.406787 4.315970 1.123589 0.000000 11 H 4.493323 3.105475 3.973025 1.125988 1.804835 12 C 3.490898 1.483813 2.197906 1.521019 2.163357 13 H 4.212004 2.136424 2.448251 2.163156 2.710663 14 H 4.035358 2.117665 2.612427 2.171156 2.303457 11 12 13 14 11 H 0.000000 12 C 2.170925 0.000000 13 H 2.302869 1.123607 0.000000 14 H 3.025720 1.125986 1.804791 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.273182 0.721797 0.055257 2 1 0 2.247507 1.222392 0.152533 3 6 0 0.119797 1.408371 0.036035 4 1 0 0.100647 2.505913 0.111419 5 6 0 1.272504 -0.723085 -0.055330 6 1 0 2.246354 -1.224532 -0.152706 7 6 0 0.118384 -1.408488 -0.035904 8 1 0 0.097806 -2.506084 -0.110768 9 6 0 -1.199702 0.750103 -0.128974 10 1 0 -1.945028 1.236771 0.556661 11 1 0 -1.550853 0.946796 -1.180570 12 6 0 -1.200501 -0.748889 0.128942 13 1 0 -1.946183 -1.234525 -0.557066 14 1 0 -1.552235 -0.945578 1.180341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1473204 5.0330612 2.6518428 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7106429304 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000362 0.000084 0.000138 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277160167119E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0014 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 -0.000272573 0.000001320 0.000272488 2 1 -0.000054089 0.000045547 -0.000083505 3 6 0.000730953 -0.000063814 -0.000070506 4 1 0.000089249 0.000034871 0.000003203 5 6 -0.000196341 -0.000051671 -0.000265641 6 1 -0.000048959 -0.000070207 0.000080062 7 6 0.000712843 0.000155071 0.000049005 8 1 0.000055474 0.000006646 0.000009300 9 6 -0.000449511 -0.000119515 -0.000037919 10 1 -0.000022101 -0.000002395 0.000076693 11 1 -0.000024414 0.000086792 -0.000000022 12 6 -0.000466807 0.000065906 0.000046722 13 1 -0.000031364 -0.000021338 -0.000081987 14 1 -0.000022358 -0.000067212 0.000002107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730953 RMS 0.000209664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546182 RMS 0.000120878 Search for a local minimum. Step number 13 out of a maximum of 81 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= -2.01D-05 DEPred=-4.02D-06 R= 5.01D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 1.2000D+00 1.7209D-01 Trust test= 5.01D+00 RLast= 5.74D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00775 0.01005 0.01488 0.01565 Eigenvalues --- 0.01799 0.02779 0.03440 0.03551 0.05030 Eigenvalues --- 0.05302 0.09384 0.09527 0.09999 0.11979 Eigenvalues --- 0.14816 0.15757 0.16013 0.16371 0.19087 Eigenvalues --- 0.21487 0.22002 0.27594 0.28344 0.33553 Eigenvalues --- 0.35291 0.36029 0.37170 0.37205 0.37229 Eigenvalues --- 0.37232 0.38017 0.40092 0.42711 0.50606 Eigenvalues --- 0.93564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.82850719D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48567 0.64429 0.53582 -2.34319 1.67742 Iteration 1 RMS(Cart)= 0.00551743 RMS(Int)= 0.00018330 Iteration 2 RMS(Cart)= 0.00001863 RMS(Int)= 0.00018267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 0.00008 -0.00003 0.00011 0.00009 2.07824 R2 2.53678 0.00033 -0.00031 0.00069 0.00029 2.53707 R3 2.73842 0.00017 0.00045 0.00010 0.00039 2.73880 R4 2.07926 0.00003 -0.00025 0.00019 -0.00006 2.07920 R5 2.80395 -0.00054 -0.00066 0.00013 -0.00046 2.80349 R6 2.07811 0.00009 0.00001 0.00014 0.00015 2.07826 R7 2.53685 0.00027 -0.00029 0.00060 0.00023 2.53708 R8 2.07934 0.00000 -0.00027 0.00011 -0.00015 2.07919 R9 2.80400 -0.00055 -0.00058 0.00001 -0.00050 2.80350 R10 2.12327 -0.00006 -0.00065 0.00035 -0.00030 2.12297 R11 2.12781 0.00001 -0.00004 0.00017 0.00013 2.12794 R12 2.87431 -0.00020 -0.00032 0.00006 -0.00009 2.87422 R13 2.12331 -0.00006 -0.00060 0.00027 -0.00034 2.12297 R14 2.12780 0.00000 0.00000 0.00021 0.00021 2.12801 A1 2.12902 0.00005 0.00001 0.00012 0.00004 2.12906 A2 2.04997 0.00010 0.00001 0.00030 0.00022 2.05018 A3 2.10420 -0.00014 -0.00003 -0.00042 -0.00026 2.10394 A4 2.12251 0.00008 0.00036 0.00036 0.00050 2.12300 A5 2.13975 0.00002 -0.00075 -0.00039 -0.00074 2.13901 A6 2.02047 -0.00011 0.00045 -0.00002 0.00021 2.02068 A7 2.04992 0.00010 0.00014 0.00026 0.00030 2.05022 A8 2.10409 -0.00012 -0.00015 -0.00023 -0.00018 2.10391 A9 2.12917 0.00002 0.00001 -0.00003 -0.00012 2.12905 A10 2.12279 0.00004 0.00046 0.00005 0.00029 2.12308 A11 2.13981 0.00003 -0.00067 -0.00056 -0.00079 2.13902 A12 2.02012 -0.00007 0.00025 0.00044 0.00047 2.02060 A13 1.90697 -0.00006 -0.00028 0.00146 0.00095 1.90792 A14 1.87936 -0.00006 0.00064 -0.00057 -0.00014 1.87922 A15 2.00295 0.00010 -0.00063 -0.00125 -0.00114 2.00181 A16 1.86228 -0.00002 0.00073 -0.00061 0.00021 1.86249 A17 1.89974 -0.00002 -0.00052 0.00067 -0.00010 1.89964 A18 1.90748 0.00005 0.00016 0.00030 0.00031 1.90779 A19 2.00291 0.00012 -0.00071 -0.00108 -0.00104 2.00187 A20 1.90702 -0.00008 -0.00017 0.00095 0.00056 1.90758 A21 1.87942 -0.00006 0.00062 -0.00059 -0.00018 1.87923 A22 1.89945 -0.00001 -0.00072 0.00120 0.00022 1.89968 A23 1.90779 0.00003 0.00037 0.00003 0.00023 1.90802 A24 1.86219 -0.00001 0.00071 -0.00051 0.00029 1.86249 D1 0.00611 0.00003 -0.00017 0.00130 0.00115 0.00726 D2 3.11392 0.00002 0.00006 -0.00021 -0.00015 3.11377 D3 -3.13374 -0.00005 -0.00226 0.00129 -0.00093 -3.13467 D4 -0.02592 -0.00006 -0.00203 -0.00022 -0.00223 -0.02815 D5 -0.12060 -0.00007 -0.00277 -0.00267 -0.00542 -0.12602 D6 3.01927 0.00000 -0.00018 -0.00343 -0.00360 3.01567 D7 3.01933 0.00000 -0.00077 -0.00266 -0.00344 3.01589 D8 -0.12399 0.00007 0.00181 -0.00341 -0.00162 -0.12561 D9 2.43522 0.00003 0.00001 0.00858 0.00869 2.44391 D10 -1.83169 -0.00005 0.00108 0.00831 0.00936 -1.82234 D11 0.29635 0.00003 0.00137 0.00746 0.00890 0.30524 D12 -0.73831 0.00002 0.00023 0.00716 0.00747 -0.73084 D13 1.27796 -0.00006 0.00130 0.00689 0.00814 1.28609 D14 -2.87719 0.00002 0.00159 0.00604 0.00767 -2.86951 D15 -3.13321 -0.00004 -0.00294 0.00173 -0.00115 -3.13436 D16 -0.02562 -0.00005 -0.00110 -0.00097 -0.00205 -0.02766 D17 0.00658 0.00003 -0.00021 0.00094 0.00076 0.00733 D18 3.11417 0.00003 0.00163 -0.00176 -0.00014 3.11403 D19 0.29604 0.00003 0.00046 0.00822 0.00875 0.30478 D20 2.43455 0.00004 -0.00114 0.00976 0.00873 2.44328 D21 -1.83242 -0.00004 -0.00003 0.00933 0.00927 -1.82315 D22 -2.87769 0.00002 0.00219 0.00565 0.00789 -2.86980 D23 -0.73919 0.00004 0.00058 0.00720 0.00788 -0.73131 D24 1.27704 -0.00005 0.00170 0.00677 0.00842 1.28545 D25 -0.40998 -0.00006 -0.00070 -0.01089 -0.01163 -0.42161 D26 -2.55257 -0.00004 0.00057 -0.01230 -0.01180 -2.56436 D27 1.70299 -0.00003 -0.00007 -0.01238 -0.01240 1.69059 D28 -2.55275 -0.00004 0.00052 -0.01244 -0.01199 -2.56474 D29 1.58785 -0.00002 0.00179 -0.01386 -0.01216 1.57568 D30 -0.43978 -0.00002 0.00114 -0.01393 -0.01277 -0.45255 D31 1.70272 -0.00003 -0.00015 -0.01226 -0.01236 1.69036 D32 -0.43987 -0.00001 0.00112 -0.01367 -0.01254 -0.45240 D33 -2.46749 -0.00001 0.00047 -0.01374 -0.01314 -2.48063 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.017834 0.001800 NO RMS Displacement 0.005520 0.001200 NO Predicted change in Energy=-3.469902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306591 0.631283 -0.097046 2 1 0 -2.313315 1.058780 -0.212026 3 6 0 -0.203798 1.396964 -0.103655 4 1 0 -0.260596 2.489787 -0.218094 5 6 0 -1.204822 -0.805469 0.063860 6 1 0 -2.140955 -1.370086 0.183643 7 6 0 -0.005420 -1.408719 0.064521 8 1 0 0.092447 -2.498666 0.178558 9 6 0 1.157396 0.837921 0.084833 10 1 0 1.871250 1.355119 -0.611592 11 1 0 1.487792 1.088292 1.131809 12 6 0 1.262859 -0.664081 -0.130156 13 1 0 2.045235 -1.075792 0.563005 14 1 0 1.620454 -0.866191 -1.178665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099758 0.000000 3 C 1.342558 2.139199 0.000000 4 H 2.136069 2.502293 1.100266 0.000000 5 C 1.449311 2.186388 2.425040 3.439443 0.000000 6 H 2.186419 2.466912 3.389938 4.312280 1.099766 7 C 2.425027 3.389898 2.817711 3.917057 1.342563 8 H 3.439454 4.312270 3.917057 5.016636 2.136113 9 C 2.479316 3.490378 1.483545 2.197983 2.877714 10 H 3.299601 4.214030 2.136720 2.446851 3.819239 11 H 3.086667 4.031771 2.117339 2.615968 3.460782 12 C 2.877697 3.970387 2.529761 3.503646 2.479331 13 H 3.818966 4.914674 3.408387 4.317444 3.299255 14 H 3.461202 4.484913 3.099260 3.965304 3.087028 6 7 8 9 10 6 H 0.000000 7 C 2.139203 0.000000 8 H 2.502359 1.100257 0.000000 9 C 3.970412 2.529811 3.503671 0.000000 10 H 4.914970 3.408493 4.317422 1.123428 0.000000 11 H 4.484467 3.099008 3.965090 1.126057 1.804906 12 C 3.490396 1.483549 2.197924 1.520971 2.163120 13 H 4.213633 2.136472 2.446580 2.163146 2.705416 14 H 4.032120 2.117384 2.615690 2.171370 2.306229 11 12 13 14 11 H 0.000000 12 C 2.171166 0.000000 13 H 2.305978 1.123427 0.000000 14 H 3.029174 1.126097 1.804934 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272550 0.722380 0.056280 2 1 0 2.246438 1.223256 0.156949 3 6 0 0.118633 1.408361 0.037123 4 1 0 0.098166 2.505686 0.114868 5 6 0 1.272457 -0.722546 -0.056380 6 1 0 2.246265 -1.223586 -0.157088 7 6 0 0.118449 -1.408377 -0.036919 8 1 0 0.097746 -2.505710 -0.114362 9 6 0 -1.199415 0.748941 -0.132634 10 1 0 -1.949570 1.237625 0.546001 11 1 0 -1.544040 0.940299 -1.187442 12 6 0 -1.199525 -0.748729 0.132578 13 1 0 -1.949317 -1.237412 -0.546458 14 1 0 -1.544583 -0.940330 1.187243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1474406 5.0350556 2.6535726 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7205828456 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 0.000002 -0.000221 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277126844958E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 1.0014 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 -0.000185569 -0.000039937 0.000048604 2 1 -0.000014632 0.000014812 -0.000025402 3 6 0.000401212 -0.000050049 -0.000016072 4 1 0.000040369 0.000032637 0.000008609 5 6 -0.000184098 -0.000000257 -0.000056722 6 1 -0.000008097 -0.000011020 0.000025177 7 6 0.000376452 0.000127794 0.000016815 8 1 0.000036267 -0.000032484 -0.000007048 9 6 -0.000238489 -0.000223425 0.000005020 10 1 0.000012947 0.000037962 0.000031845 11 1 -0.000004897 0.000058499 -0.000026992 12 6 -0.000266558 0.000142901 -0.000022199 13 1 0.000042577 -0.000023121 -0.000035114 14 1 -0.000007484 -0.000034312 0.000053478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401212 RMS 0.000121294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257797 RMS 0.000066217 Search for a local minimum. Step number 14 out of a maximum of 81 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= -3.33D-06 DEPred=-3.47D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.2000D+00 1.4387D-01 Trust test= 9.60D-01 RLast= 4.80D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00777 0.01002 0.01467 0.01577 Eigenvalues --- 0.02100 0.02763 0.03444 0.03574 0.04903 Eigenvalues --- 0.05302 0.09180 0.09579 0.09837 0.12006 Eigenvalues --- 0.14686 0.15733 0.16008 0.16232 0.18952 Eigenvalues --- 0.21441 0.21991 0.27405 0.28190 0.34323 Eigenvalues --- 0.35064 0.36729 0.37158 0.37196 0.37226 Eigenvalues --- 0.37236 0.38695 0.38967 0.41396 0.50550 Eigenvalues --- 0.71434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.66501735D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14214 -1.18441 -0.06794 0.15399 -0.04379 Iteration 1 RMS(Cart)= 0.00801779 RMS(Int)= 0.00003873 Iteration 2 RMS(Cart)= 0.00003949 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07824 0.00002 -0.00001 -0.00001 -0.00002 2.07822 R2 2.53707 0.00020 0.00024 0.00024 0.00048 2.53755 R3 2.73880 0.00004 0.00031 0.00009 0.00042 2.73922 R4 2.07920 0.00003 -0.00008 0.00011 0.00003 2.07923 R5 2.80349 -0.00026 -0.00069 0.00052 -0.00017 2.80332 R6 2.07826 0.00002 -0.00001 -0.00003 -0.00004 2.07821 R7 2.53708 0.00019 0.00025 0.00020 0.00046 2.53754 R8 2.07919 0.00003 -0.00007 0.00012 0.00005 2.07923 R9 2.80350 -0.00025 -0.00057 0.00032 -0.00025 2.80325 R10 2.12297 0.00001 -0.00015 0.00013 -0.00002 2.12295 R11 2.12794 -0.00001 -0.00006 0.00014 0.00007 2.12801 R12 2.87422 -0.00020 -0.00080 0.00012 -0.00070 2.87351 R13 2.12297 0.00002 -0.00011 0.00009 -0.00003 2.12294 R14 2.12801 -0.00005 -0.00010 0.00009 -0.00001 2.12800 A1 2.12906 0.00004 0.00018 0.00004 0.00024 2.12930 A2 2.05018 0.00006 0.00021 0.00009 0.00031 2.05049 A3 2.10394 -0.00009 -0.00040 -0.00013 -0.00054 2.10339 A4 2.12300 0.00003 0.00045 -0.00002 0.00046 2.12346 A5 2.13901 0.00004 -0.00080 -0.00008 -0.00092 2.13809 A6 2.02068 -0.00006 0.00031 0.00008 0.00042 2.02110 A7 2.05022 0.00005 0.00019 0.00007 0.00027 2.05049 A8 2.10391 -0.00009 -0.00042 -0.00007 -0.00051 2.10340 A9 2.12905 0.00004 0.00023 0.00000 0.00024 2.12930 A10 2.12308 0.00001 0.00044 -0.00005 0.00041 2.12349 A11 2.13902 0.00004 -0.00079 -0.00007 -0.00091 2.13812 A12 2.02060 -0.00006 0.00032 0.00010 0.00045 2.02104 A13 1.90792 -0.00004 0.00071 0.00025 0.00099 1.90891 A14 1.87922 -0.00003 -0.00010 0.00006 -0.00001 1.87921 A15 2.00181 0.00006 -0.00122 -0.00043 -0.00174 2.00007 A16 1.86249 -0.00002 -0.00011 -0.00028 -0.00040 1.86209 A17 1.89964 0.00000 0.00021 0.00015 0.00040 1.90004 A18 1.90779 0.00003 0.00056 0.00025 0.00083 1.90862 A19 2.00187 0.00004 -0.00129 -0.00041 -0.00179 2.00008 A20 1.90758 -0.00002 0.00095 0.00030 0.00128 1.90886 A21 1.87923 -0.00002 -0.00007 0.00000 -0.00003 1.87920 A22 1.89968 -0.00001 0.00018 0.00015 0.00036 1.90004 A23 1.90802 0.00002 0.00041 0.00022 0.00065 1.90867 A24 1.86249 -0.00002 -0.00011 -0.00026 -0.00039 1.86210 D1 0.00726 0.00001 0.00083 0.00007 0.00090 0.00816 D2 3.11377 0.00001 -0.00025 -0.00048 -0.00073 3.11305 D3 -3.13467 0.00000 -0.00013 0.00078 0.00064 -3.13403 D4 -0.02815 -0.00001 -0.00121 0.00022 -0.00099 -0.02914 D5 -0.12602 -0.00002 -0.00552 -0.00034 -0.00585 -0.13187 D6 3.01567 0.00000 -0.00455 -0.00060 -0.00515 3.01052 D7 3.01589 0.00000 -0.00460 -0.00101 -0.00560 3.01029 D8 -0.12561 0.00002 -0.00363 -0.00127 -0.00489 -0.13050 D9 2.44391 0.00003 0.01004 0.00211 0.01214 2.45605 D10 -1.82234 -0.00004 0.01023 0.00195 0.01218 -1.81015 D11 0.30524 0.00002 0.01008 0.00203 0.01210 0.31734 D12 -0.73084 0.00003 0.00903 0.00159 0.01060 -0.72024 D13 1.28609 -0.00004 0.00922 0.00142 0.01065 1.29674 D14 -2.86951 0.00001 0.00906 0.00151 0.01056 -2.85895 D15 -3.13436 0.00000 -0.00019 0.00043 0.00023 -3.13413 D16 -0.02766 -0.00001 -0.00132 -0.00016 -0.00148 -0.02914 D17 0.00733 0.00002 0.00081 0.00015 0.00097 0.00830 D18 3.11403 0.00001 -0.00031 -0.00043 -0.00074 3.11329 D19 0.30478 0.00002 0.01016 0.00241 0.01256 0.31734 D20 2.44328 0.00003 0.01021 0.00255 0.01274 2.45602 D21 -1.82315 -0.00002 0.01054 0.00239 0.01294 -1.81021 D22 -2.86980 0.00001 0.00910 0.00185 0.01095 -2.85885 D23 -0.73131 0.00002 0.00915 0.00199 0.01113 -0.72017 D24 1.28545 -0.00003 0.00948 0.00184 0.01132 1.29678 D25 -0.42161 -0.00003 -0.01390 -0.00314 -0.01704 -0.43865 D26 -2.56436 -0.00003 -0.01438 -0.00336 -0.01773 -2.58210 D27 1.69059 -0.00002 -0.01457 -0.00325 -0.01783 1.67276 D28 -2.56474 -0.00002 -0.01414 -0.00328 -0.01741 -2.58215 D29 1.57568 -0.00002 -0.01461 -0.00350 -0.01810 1.55758 D30 -0.45255 0.00000 -0.01480 -0.00339 -0.01820 -0.47074 D31 1.69036 -0.00001 -0.01444 -0.00317 -0.01762 1.67273 D32 -0.45240 -0.00001 -0.01492 -0.00339 -0.01831 -0.47072 D33 -2.48063 0.00001 -0.01511 -0.00328 -0.01841 -2.49904 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.026627 0.001800 NO RMS Displacement 0.008023 0.001200 NO Predicted change in Energy=-1.515534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306041 0.631041 -0.100487 2 1 0 -2.312393 1.057988 -0.220551 3 6 0 -0.202845 1.396590 -0.107101 4 1 0 -0.258584 2.489026 -0.225809 5 6 0 -1.204290 -0.805184 0.067003 6 1 0 -2.140110 -1.369159 0.191933 7 6 0 -0.004508 -1.408219 0.068111 8 1 0 0.094321 -2.497607 0.186805 9 6 0 1.156925 0.837016 0.089213 10 1 0 1.877084 1.358106 -0.597735 11 1 0 1.478532 1.081129 1.140436 12 6 0 1.262242 -0.663349 -0.134470 13 1 0 2.051642 -1.077945 0.548915 14 1 0 1.609960 -0.860294 -1.187267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099747 0.000000 3 C 1.342814 2.139560 0.000000 4 H 2.136581 2.503203 1.100279 0.000000 5 C 1.449534 2.186777 2.425080 3.439756 0.000000 6 H 2.186774 2.467968 3.389954 4.312799 1.099743 7 C 2.425076 3.389961 2.817266 3.916562 1.342806 8 H 3.439766 4.312826 3.916562 5.016104 2.136594 9 C 2.478833 3.490122 1.483455 2.198191 2.876221 10 H 3.302751 4.217115 2.137360 2.445075 3.823162 11 H 3.081609 4.027894 2.117284 2.620376 3.450793 12 C 2.876226 3.968429 2.527959 3.501246 2.478807 13 H 3.823139 4.919257 3.411216 4.319795 3.302685 14 H 3.450830 4.472046 3.089749 3.953961 3.081595 6 7 8 9 10 6 H 0.000000 7 C 2.139545 0.000000 8 H 2.503218 1.100283 0.000000 9 C 3.968400 2.527934 3.501194 0.000000 10 H 4.919288 3.411201 4.319753 1.123415 0.000000 11 H 4.471928 3.089683 3.953834 1.126096 1.804661 12 C 3.490086 1.483416 2.198126 1.520599 2.163083 13 H 4.216993 2.137289 2.444927 2.163081 2.698078 14 H 4.027922 2.117239 2.620311 2.171520 2.310888 11 12 13 14 11 H 0.000000 12 C 2.171491 0.000000 13 H 2.310835 1.123414 0.000000 14 H 3.033908 1.126089 1.804656 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272352 0.722093 0.058572 2 1 0 2.245989 1.222549 0.163543 3 6 0 0.118162 1.408090 0.038470 4 1 0 0.096854 2.505221 0.118864 5 6 0 1.271993 -0.722703 -0.058538 6 1 0 2.245363 -1.223625 -0.163722 7 6 0 0.117472 -1.408126 -0.038448 8 1 0 0.095584 -2.505243 -0.118932 9 6 0 -1.198537 0.747947 -0.138035 10 1 0 -1.955106 1.240879 0.530308 11 1 0 -1.533970 0.932029 -1.197134 12 6 0 -1.198884 -0.747381 0.138033 13 1 0 -1.955629 -1.239969 -0.530362 14 1 0 -1.534438 -0.931360 1.197105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1486740 5.0364570 2.6560412 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7328340410 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000414 -0.000011 0.000087 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277113790975E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0014 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 0.000045514 -0.000006504 0.000030034 2 1 0.000010176 -0.000001511 -0.000011612 3 6 0.000028456 -0.000044181 0.000032037 4 1 0.000004966 -0.000015674 -0.000006682 5 6 0.000035691 0.000018416 -0.000018005 6 1 0.000005972 0.000000741 0.000002577 7 6 0.000008134 0.000026835 -0.000024724 8 1 -0.000003485 0.000014928 0.000004660 9 6 -0.000058162 -0.000020967 -0.000033538 10 1 -0.000015363 -0.000001969 0.000002322 11 1 -0.000007378 -0.000005125 -0.000017677 12 6 -0.000041454 0.000025369 0.000029580 13 1 -0.000009091 0.000001326 -0.000001688 14 1 -0.000003978 0.000008315 0.000012715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058162 RMS 0.000021904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092000 RMS 0.000018968 Search for a local minimum. Step number 15 out of a maximum of 81 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= -1.31D-06 DEPred=-1.52D-06 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 1.2000D+00 2.0448D-01 Trust test= 8.61D-01 RLast= 6.82D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00777 0.01021 0.01456 0.01587 Eigenvalues --- 0.02048 0.02744 0.03451 0.03612 0.04802 Eigenvalues --- 0.05304 0.09059 0.09530 0.09787 0.11971 Eigenvalues --- 0.14611 0.15711 0.16004 0.16245 0.18743 Eigenvalues --- 0.21402 0.21988 0.27375 0.28273 0.33913 Eigenvalues --- 0.34778 0.36466 0.37149 0.37192 0.37226 Eigenvalues --- 0.37232 0.38392 0.38803 0.41966 0.50581 Eigenvalues --- 0.68612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.24499122D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56017 0.89442 -0.47895 -0.02486 0.04923 Iteration 1 RMS(Cart)= 0.00155172 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 -0.00001 0.00000 -0.00001 -0.00001 2.07822 R2 2.53755 -0.00006 -0.00008 0.00000 -0.00007 2.53748 R3 2.73922 -0.00004 -0.00008 -0.00002 -0.00010 2.73912 R4 2.07923 -0.00002 -0.00003 0.00002 -0.00001 2.07922 R5 2.80332 -0.00009 -0.00022 0.00000 -0.00022 2.80310 R6 2.07821 -0.00001 0.00000 0.00000 0.00000 2.07821 R7 2.53754 -0.00005 -0.00007 0.00000 -0.00007 2.53747 R8 2.07923 -0.00001 -0.00002 0.00001 -0.00001 2.07922 R9 2.80325 -0.00006 -0.00014 -0.00001 -0.00015 2.80310 R10 2.12295 -0.00001 0.00001 0.00001 0.00002 2.12296 R11 2.12801 -0.00002 -0.00008 0.00004 -0.00004 2.12797 R12 2.87351 -0.00006 -0.00007 -0.00002 -0.00009 2.87343 R13 2.12294 -0.00001 0.00003 0.00000 0.00003 2.12297 R14 2.12800 -0.00001 -0.00008 0.00005 -0.00004 2.12796 A1 2.12930 0.00000 -0.00001 -0.00004 -0.00005 2.12925 A2 2.05049 0.00000 -0.00006 0.00005 -0.00001 2.05048 A3 2.10339 0.00000 0.00007 -0.00002 0.00005 2.10345 A4 2.12346 0.00000 -0.00005 -0.00001 -0.00006 2.12340 A5 2.13809 0.00000 0.00018 0.00004 0.00022 2.13831 A6 2.02110 0.00000 -0.00012 -0.00003 -0.00014 2.02095 A7 2.05049 0.00000 -0.00007 0.00006 -0.00001 2.05048 A8 2.10340 0.00000 0.00004 0.00000 0.00004 2.10344 A9 2.12930 0.00000 0.00003 -0.00006 -0.00003 2.12926 A10 2.12349 0.00000 -0.00002 -0.00005 -0.00007 2.12342 A11 2.13812 -0.00001 0.00019 0.00002 0.00021 2.13832 A12 2.02104 0.00001 -0.00016 0.00003 -0.00012 2.02092 A13 1.90891 -0.00001 -0.00028 -0.00001 -0.00028 1.90863 A14 1.87921 -0.00001 -0.00003 0.00000 -0.00003 1.87918 A15 2.00007 0.00001 0.00040 0.00000 0.00039 2.00046 A16 1.86209 0.00000 0.00003 -0.00008 -0.00005 1.86205 A17 1.90004 0.00000 -0.00003 0.00002 -0.00001 1.90003 A18 1.90862 0.00000 -0.00012 0.00006 -0.00006 1.90856 A19 2.00008 0.00000 0.00037 0.00002 0.00038 2.00046 A20 1.90886 0.00000 -0.00023 0.00000 -0.00023 1.90863 A21 1.87920 0.00000 0.00000 -0.00002 -0.00002 1.87918 A22 1.90004 0.00000 -0.00006 0.00005 -0.00001 1.90003 A23 1.90867 -0.00001 -0.00012 0.00002 -0.00010 1.90857 A24 1.86210 0.00000 0.00002 -0.00007 -0.00005 1.86204 D1 0.00816 0.00000 -0.00002 0.00005 0.00004 0.00820 D2 3.11305 0.00001 0.00042 0.00008 0.00050 3.11355 D3 -3.13403 -0.00001 -0.00032 0.00001 -0.00031 -3.13434 D4 -0.02914 0.00000 0.00011 0.00004 0.00015 -0.02899 D5 -0.13187 -0.00001 0.00063 0.00000 0.00064 -0.13123 D6 3.01052 0.00000 0.00073 0.00000 0.00073 3.01125 D7 3.01029 0.00000 0.00093 0.00005 0.00097 3.01126 D8 -0.13050 0.00001 0.00102 0.00005 0.00107 -0.12944 D9 2.45605 0.00000 -0.00220 -0.00013 -0.00233 2.45372 D10 -1.81015 0.00000 -0.00232 -0.00022 -0.00255 -1.81270 D11 0.31734 -0.00001 -0.00224 -0.00014 -0.00239 0.31495 D12 -0.72024 0.00001 -0.00179 -0.00010 -0.00189 -0.72213 D13 1.29674 0.00000 -0.00191 -0.00019 -0.00211 1.29463 D14 -2.85895 0.00000 -0.00183 -0.00012 -0.00195 -2.86090 D15 -3.13413 -0.00001 -0.00012 -0.00005 -0.00017 -3.13430 D16 -0.02914 0.00000 0.00022 -0.00001 0.00020 -0.02894 D17 0.00830 0.00000 -0.00003 -0.00005 -0.00007 0.00823 D18 3.11329 0.00000 0.00031 -0.00001 0.00030 3.11359 D19 0.31734 -0.00001 -0.00235 -0.00009 -0.00244 0.31490 D20 2.45602 0.00000 -0.00234 -0.00002 -0.00235 2.45367 D21 -1.81021 0.00000 -0.00244 -0.00011 -0.00255 -1.81276 D22 -2.85885 0.00000 -0.00203 -0.00006 -0.00209 -2.86094 D23 -0.72017 0.00000 -0.00202 0.00001 -0.00201 -0.72218 D24 1.29678 0.00000 -0.00212 -0.00008 -0.00220 1.29458 D25 -0.43865 0.00001 0.00319 0.00017 0.00336 -0.43529 D26 -2.58210 0.00000 0.00328 0.00012 0.00340 -2.57870 D27 1.67276 0.00000 0.00336 0.00017 0.00352 1.67629 D28 -2.58215 0.00001 0.00329 0.00016 0.00345 -2.57870 D29 1.55758 0.00000 0.00338 0.00011 0.00349 1.56108 D30 -0.47074 0.00000 0.00346 0.00016 0.00362 -0.46713 D31 1.67273 0.00000 0.00333 0.00021 0.00354 1.67628 D32 -0.47072 0.00000 0.00342 0.00016 0.00358 -0.46713 D33 -2.49904 0.00000 0.00350 0.00021 0.00371 -2.49533 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005095 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-1.109020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306155 0.631085 -0.099729 2 1 0 -2.312526 1.058177 -0.219093 3 6 0 -0.202976 1.396592 -0.106329 4 1 0 -0.258810 2.489100 -0.224284 5 6 0 -1.204413 -0.805249 0.066356 6 1 0 -2.140261 -1.369374 0.190402 7 6 0 -0.004660 -1.408262 0.067385 8 1 0 0.094052 -2.497751 0.185190 9 6 0 1.156938 0.837119 0.088378 10 1 0 1.875811 1.357547 -0.600431 11 1 0 1.480335 1.082568 1.138716 12 6 0 1.262281 -0.663448 -0.133611 13 1 0 2.050380 -1.077548 0.551598 14 1 0 1.611939 -0.861414 -1.185551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099745 0.000000 3 C 1.342776 2.139496 0.000000 4 H 2.136508 2.503062 1.100275 0.000000 5 C 1.449480 2.186722 2.425036 3.439677 0.000000 6 H 2.186720 2.467867 3.389939 4.312731 1.099743 7 C 2.425026 3.389931 2.817217 3.916515 1.342771 8 H 3.439676 4.312735 3.916518 5.016060 2.136515 9 C 2.478842 3.490069 1.483336 2.197985 2.876428 10 H 3.302023 4.216303 2.137058 2.445098 3.822313 11 H 3.082549 4.028652 2.117140 2.619299 3.452779 12 C 2.876426 3.968696 2.528139 3.501500 2.478846 13 H 3.822301 4.918357 3.410550 4.319182 3.302013 14 H 3.452801 4.474405 3.091477 3.955968 3.082575 6 7 8 9 10 6 H 0.000000 7 C 2.139494 0.000000 8 H 2.503081 1.100276 0.000000 9 C 3.968695 2.528139 3.501493 0.000000 10 H 4.918368 3.410549 4.319165 1.123424 0.000000 11 H 4.474375 3.091471 3.955967 1.126073 1.804619 12 C 3.490073 1.483336 2.197967 1.520552 2.163044 13 H 4.216290 2.137060 2.445087 2.163045 2.699506 14 H 4.028682 2.117140 2.619257 2.171391 2.309931 11 12 13 14 11 H 0.000000 12 C 2.171390 0.000000 13 H 2.309927 1.123428 0.000000 14 H 3.032920 1.126068 1.804614 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272241 0.722401 0.058072 2 1 0 2.245771 1.223173 0.162504 3 6 0 0.117911 1.408093 0.038160 4 1 0 0.096436 2.505247 0.118143 5 6 0 1.272236 -0.722417 -0.058083 6 1 0 2.245759 -1.223196 -0.162526 7 6 0 0.117901 -1.408090 -0.038139 8 1 0 0.096391 -2.505248 -0.118075 9 6 0 -1.198785 0.747845 -0.136962 10 1 0 -1.954153 1.239884 0.533411 11 1 0 -1.536134 0.933415 -1.195168 12 6 0 -1.198795 -0.747832 0.136953 13 1 0 -1.954151 -1.239864 -0.533444 14 1 0 -1.536176 -0.933405 1.195143 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488353 5.0364841 2.6557298 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7327915964 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000000 -0.000117 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277112824987E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0014 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 0.000003352 0.000000232 -0.000002364 2 1 0.000002126 0.000001846 0.000000551 3 6 -0.000006824 -0.000005974 0.000002089 4 1 -0.000000537 0.000000976 0.000000222 5 6 0.000000151 0.000004818 0.000002008 6 1 0.000001612 -0.000002350 -0.000000928 7 6 0.000000739 -0.000000728 -0.000001177 8 1 -0.000002803 -0.000000868 0.000000692 9 6 -0.000002629 -0.000007180 -0.000006502 10 1 0.000002155 0.000001224 0.000000313 11 1 0.000002334 0.000001212 0.000002493 12 6 -0.000003190 0.000008034 0.000008921 13 1 0.000000557 -0.000000253 -0.000001273 14 1 0.000002959 -0.000000990 -0.000005045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008921 RMS 0.000003354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007305 RMS 0.000001723 Search for a local minimum. Step number 16 out of a maximum of 81 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= -9.66D-08 DEPred=-1.11D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.33D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00778 0.01034 0.01453 0.01589 Eigenvalues --- 0.02310 0.02763 0.03449 0.03653 0.04789 Eigenvalues --- 0.05304 0.09025 0.09549 0.09790 0.12012 Eigenvalues --- 0.14597 0.15745 0.16001 0.16243 0.18862 Eigenvalues --- 0.21411 0.21988 0.27381 0.28272 0.34371 Eigenvalues --- 0.35129 0.37064 0.37168 0.37200 0.37227 Eigenvalues --- 0.37256 0.38365 0.41343 0.44531 0.50556 Eigenvalues --- 0.69671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.74607735D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05076 -0.04476 -0.02499 0.02046 -0.00146 Iteration 1 RMS(Cart)= 0.00015570 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 R2 2.53748 -0.00001 0.00000 -0.00001 -0.00001 2.53747 R3 2.73912 0.00000 -0.00001 0.00000 -0.00001 2.73911 R4 2.07922 0.00000 0.00000 0.00000 0.00001 2.07922 R5 2.80310 0.00000 -0.00001 0.00000 0.00000 2.80310 R6 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R7 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R8 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R9 2.80310 0.00000 0.00000 0.00000 0.00000 2.80310 R10 2.12296 0.00000 0.00000 0.00000 0.00001 2.12297 R11 2.12797 0.00000 0.00000 0.00001 0.00001 2.12798 R12 2.87343 -0.00001 0.00000 -0.00001 -0.00002 2.87341 R13 2.12297 0.00000 0.00001 0.00000 0.00000 2.12297 R14 2.12796 0.00001 0.00000 0.00002 0.00001 2.12798 A1 2.12925 0.00000 0.00000 -0.00001 -0.00002 2.12924 A2 2.05048 0.00000 0.00000 0.00002 0.00002 2.05050 A3 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A4 2.12340 0.00000 -0.00001 0.00000 -0.00001 2.12339 A5 2.13831 0.00000 0.00002 0.00001 0.00003 2.13834 A6 2.02095 0.00000 -0.00001 0.00000 -0.00001 2.02094 A7 2.05048 0.00000 0.00000 0.00002 0.00002 2.05050 A8 2.10344 0.00000 0.00000 0.00000 0.00001 2.10345 A9 2.12926 0.00000 0.00000 -0.00002 -0.00002 2.12924 A10 2.12342 0.00000 -0.00001 -0.00002 -0.00002 2.12339 A11 2.13832 0.00000 0.00002 0.00000 0.00002 2.13834 A12 2.02092 0.00000 -0.00001 0.00002 0.00001 2.02093 A13 1.90863 0.00000 -0.00003 0.00001 -0.00001 1.90862 A14 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A15 2.00046 0.00000 0.00003 0.00000 0.00004 2.00050 A16 1.86205 0.00000 -0.00001 -0.00002 -0.00003 1.86202 A17 1.90003 0.00000 0.00000 0.00000 0.00000 1.90003 A18 1.90856 0.00000 -0.00001 0.00000 -0.00001 1.90856 A19 2.00046 0.00000 0.00003 0.00001 0.00004 2.00050 A20 1.90863 0.00000 -0.00002 0.00000 -0.00001 1.90862 A21 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A22 1.90003 0.00000 0.00000 0.00001 0.00000 1.90003 A23 1.90857 0.00000 -0.00001 0.00000 -0.00001 1.90856 A24 1.86204 0.00000 -0.00001 -0.00001 -0.00002 1.86202 D1 0.00820 0.00000 -0.00001 0.00000 -0.00001 0.00819 D2 3.11355 0.00000 0.00001 0.00001 0.00001 3.11356 D3 -3.13434 0.00000 0.00002 0.00000 0.00002 -3.13432 D4 -0.02899 0.00000 0.00003 0.00001 0.00004 -0.02895 D5 -0.13123 0.00000 0.00011 0.00003 0.00014 -0.13110 D6 3.01125 0.00000 0.00010 0.00003 0.00013 3.01138 D7 3.01126 0.00000 0.00009 0.00002 0.00011 3.01137 D8 -0.12944 0.00000 0.00007 0.00003 0.00010 -0.12934 D9 2.45372 0.00000 -0.00022 -0.00002 -0.00024 2.45348 D10 -1.81270 0.00000 -0.00024 -0.00004 -0.00027 -1.81298 D11 0.31495 0.00000 -0.00022 -0.00004 -0.00026 0.31469 D12 -0.72213 0.00000 -0.00020 -0.00001 -0.00021 -0.72234 D13 1.29463 0.00000 -0.00022 -0.00003 -0.00025 1.29438 D14 -2.86090 0.00000 -0.00021 -0.00003 -0.00024 -2.86114 D15 -3.13430 0.00000 0.00001 -0.00002 -0.00001 -3.13431 D16 -0.02894 0.00000 0.00003 -0.00003 0.00000 -0.02894 D17 0.00823 0.00000 -0.00001 -0.00001 -0.00002 0.00821 D18 3.11359 0.00000 0.00002 -0.00003 -0.00001 3.11358 D19 0.31490 0.00000 -0.00023 0.00001 -0.00022 0.31468 D20 2.45367 0.00000 -0.00022 0.00002 -0.00020 2.45347 D21 -1.81276 0.00000 -0.00024 0.00001 -0.00023 -1.81299 D22 -2.86094 0.00000 -0.00020 -0.00001 -0.00021 -2.86115 D23 -0.72218 0.00000 -0.00019 0.00001 -0.00019 -0.72237 D24 1.29458 0.00000 -0.00021 -0.00001 -0.00022 1.29436 D25 -0.43529 0.00000 0.00031 0.00003 0.00033 -0.43495 D26 -2.57870 0.00000 0.00031 0.00001 0.00032 -2.57837 D27 1.67629 0.00000 0.00032 0.00003 0.00035 1.67664 D28 -2.57870 0.00000 0.00031 0.00000 0.00032 -2.57838 D29 1.56108 0.00000 0.00032 -0.00001 0.00031 1.56138 D30 -0.46713 0.00000 0.00033 0.00000 0.00034 -0.46679 D31 1.67628 0.00000 0.00032 0.00003 0.00035 1.67663 D32 -0.46713 0.00000 0.00033 0.00001 0.00034 -0.46679 D33 -2.49533 0.00000 0.00034 0.00003 0.00037 -2.49496 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-9.026778D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1003 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4833 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,12) 1.4833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5206 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9973 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.4841 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5186 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6618 -DE/DX = 0.0 ! ! A5 A(1,3,9) 122.5162 -DE/DX = 0.0 ! ! A6 A(4,3,9) 115.7919 -DE/DX = 0.0 ! ! A7 A(1,5,6) 117.4841 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.5182 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.9977 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.6629 -DE/DX = 0.0 ! ! A11 A(5,7,12) 122.5169 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.7903 -DE/DX = 0.0 ! ! A13 A(3,9,10) 109.3565 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.669 -DE/DX = 0.0 ! ! A15 A(3,9,12) 114.618 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6875 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8637 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3526 -DE/DX = 0.0 ! ! A19 A(7,12,9) 114.618 -DE/DX = 0.0 ! ! A20 A(7,12,13) 109.3564 -DE/DX = 0.0 ! ! A21 A(7,12,14) 107.6692 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8635 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3529 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6872 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4697 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 178.3933 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.5847 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -1.6611 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -7.5192 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 172.5319 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 172.5327 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -7.4162 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) 140.5879 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) -103.8602 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) 18.0455 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) -41.375 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) 74.1769 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) -163.9174 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -179.5819 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) -1.6581 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.4716 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) 178.3953 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) 18.0427 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 140.5847 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -103.8636 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) -163.92 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -41.3779 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 74.1737 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) -24.94 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -147.7484 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 96.0443 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) -147.7486 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 89.443 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -26.7643 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) 96.0437 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -26.7646 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -142.9719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306155 0.631085 -0.099729 2 1 0 -2.312526 1.058177 -0.219093 3 6 0 -0.202976 1.396592 -0.106329 4 1 0 -0.258810 2.489100 -0.224284 5 6 0 -1.204413 -0.805249 0.066356 6 1 0 -2.140261 -1.369374 0.190402 7 6 0 -0.004660 -1.408262 0.067385 8 1 0 0.094052 -2.497751 0.185190 9 6 0 1.156938 0.837119 0.088378 10 1 0 1.875811 1.357547 -0.600431 11 1 0 1.480335 1.082568 1.138716 12 6 0 1.262281 -0.663448 -0.133611 13 1 0 2.050380 -1.077548 0.551598 14 1 0 1.611939 -0.861414 -1.185551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099745 0.000000 3 C 1.342776 2.139496 0.000000 4 H 2.136508 2.503062 1.100275 0.000000 5 C 1.449480 2.186722 2.425036 3.439677 0.000000 6 H 2.186720 2.467867 3.389939 4.312731 1.099743 7 C 2.425026 3.389931 2.817217 3.916515 1.342771 8 H 3.439676 4.312735 3.916518 5.016060 2.136515 9 C 2.478842 3.490069 1.483336 2.197985 2.876428 10 H 3.302023 4.216303 2.137058 2.445098 3.822313 11 H 3.082549 4.028652 2.117140 2.619299 3.452779 12 C 2.876426 3.968696 2.528139 3.501500 2.478846 13 H 3.822301 4.918357 3.410550 4.319182 3.302013 14 H 3.452801 4.474405 3.091477 3.955968 3.082575 6 7 8 9 10 6 H 0.000000 7 C 2.139494 0.000000 8 H 2.503081 1.100276 0.000000 9 C 3.968695 2.528139 3.501493 0.000000 10 H 4.918368 3.410549 4.319165 1.123424 0.000000 11 H 4.474375 3.091471 3.955967 1.126073 1.804619 12 C 3.490073 1.483336 2.197967 1.520552 2.163044 13 H 4.216290 2.137060 2.445087 2.163045 2.699506 14 H 4.028682 2.117140 2.619257 2.171391 2.309931 11 12 13 14 11 H 0.000000 12 C 2.171390 0.000000 13 H 2.309927 1.123428 0.000000 14 H 3.032920 1.126068 1.804614 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272241 0.722401 0.058072 2 1 0 2.245771 1.223173 0.162504 3 6 0 0.117911 1.408093 0.038160 4 1 0 0.096436 2.505247 0.118143 5 6 0 1.272236 -0.722417 -0.058083 6 1 0 2.245759 -1.223196 -0.162526 7 6 0 0.117901 -1.408090 -0.038139 8 1 0 0.096391 -2.505248 -0.118075 9 6 0 -1.198785 0.747845 -0.136962 10 1 0 -1.954153 1.239884 0.533411 11 1 0 -1.536134 0.933415 -1.195168 12 6 0 -1.198795 -0.747832 0.136953 13 1 0 -1.954151 -1.239864 -0.533444 14 1 0 -1.536176 -0.933405 1.195143 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488353 5.0364841 2.6557298 ********************************************************************** 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) Virtual (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 -- -1.42071 -1.15737 -1.15728 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61857 -0.56623 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46148 -0.43088 -0.41918 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154911 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.877234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140044 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872728 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913750 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912182 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129149 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913749 0.000000 14 H 0.000000 0.912183 Mulliken charges: 1 1 C -0.140047 2 H 0.127271 3 C -0.154911 4 H 0.122766 5 C -0.140044 6 H 0.127272 7 C -0.154910 8 H 0.122764 9 C -0.129148 10 H 0.086250 11 H 0.087818 12 C -0.129149 13 H 0.086251 14 H 0.087817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012776 3 C -0.032145 5 C -0.012772 7 C -0.032146 9 C 0.044920 12 C 0.044919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4314 Y= 0.0000 Z= 0.0000 Tot= 0.4314 N-N= 1.317327915964D+02 E-N=-2.214842837492D+02 KE=-2.018625992603D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RAM1|ZDO|C6H8|KL1111|24-Mar-2015|0 ||# opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-1.3061548469,0.6310849846,-0.0997294395|H,-2 .3125260265,1.0581767413,-0.2190933823|C,-0.2029759421,1.3965917417,-0 .1063286731|H,-0.2588098057,2.4890999972,-0.2242843018|C,-1.2044134588 ,-0.805249269,0.066355925|H,-2.140260763,-1.3693741032,0.1904023316|C, -0.004659986,-1.4082619776,0.0673845861|H,0.0940521852,-2.4977508563,0 .1851898691|C,1.1569376701,0.8371192181,0.0883782872|H,1.8758110053,1. 3575465765,-0.6004313582|H,1.4803346708,1.0825680999,1.1387159714|C,1. 2622811082,-0.6634483981,-0.1336108276|H,2.0503804815,-1.0775480785,0. 5515984589|H,1.6119391678,-0.8614143966,-1.185551177||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0277113|RMSD=2.943e-009|RMSF=3.354e-006|Dipole =0.1692943,0.0119422,-0.0004069|PG=C01 [X(C6H8)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 24 11:42:56 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3061548469,0.6310849846,-0.0997294395 H,0,-2.3125260265,1.0581767413,-0.2190933823 C,0,-0.2029759421,1.3965917417,-0.1063286731 H,0,-0.2588098057,2.4890999972,-0.2242843018 C,0,-1.2044134588,-0.805249269,0.066355925 H,0,-2.140260763,-1.3693741032,0.1904023316 C,0,-0.004659986,-1.4082619776,0.0673845861 H,0,0.0940521852,-2.4977508563,0.1851898691 C,0,1.1569376701,0.8371192181,0.0883782872 H,0,1.8758110053,1.3575465765,-0.6004313582 H,0,1.4803346708,1.0825680999,1.1387159714 C,0,1.2622811082,-0.6634483981,-0.1336108276 H,0,2.0503804815,-1.0775480785,0.5515984589 H,0,1.6119391678,-0.8614143966,-1.185551177 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1003 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.4833 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3428 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1003 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.4833 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1234 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5206 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1234 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.9973 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.4841 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5186 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.6618 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 122.5162 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 115.7919 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 117.4841 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.5182 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.9977 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.6629 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 122.5169 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 115.7903 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 109.3565 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 107.669 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 114.618 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6875 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.8637 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.3526 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 114.618 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 109.3564 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 107.6692 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 108.8635 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.3529 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.6872 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.4697 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 178.3933 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.5847 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -1.6611 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -7.5192 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 172.5319 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 172.5327 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -7.4162 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,10) 140.5879 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,11) -103.8602 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,12) 18.0455 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,10) -41.375 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,11) 74.1769 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,12) -163.9174 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) -179.5819 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,12) -1.6581 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.4716 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) 178.3953 calculate D2E/DX2 analytically ! ! D19 D(5,7,12,9) 18.0427 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) 140.5847 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) -103.8636 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) -163.92 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) -41.3779 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) 74.1737 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,7) -24.94 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -147.7484 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 96.0443 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,7) -147.7486 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 89.443 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -26.7643 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,7) 96.0437 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -26.7646 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -142.9719 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 -1.306155 0.631085 -0.099729 2 1 0 -2.312526 1.058177 -0.219093 3 6 0 -0.202976 1.396592 -0.106329 4 1 0 -0.258810 2.489100 -0.224284 5 6 0 -1.204413 -0.805249 0.066356 6 1 0 -2.140261 -1.369374 0.190402 7 6 0 -0.004660 -1.408262 0.067385 8 1 0 0.094052 -2.497751 0.185190 9 6 0 1.156938 0.837119 0.088378 10 1 0 1.875811 1.357547 -0.600431 11 1 0 1.480335 1.082568 1.138716 12 6 0 1.262281 -0.663448 -0.133611 13 1 0 2.050380 -1.077548 0.551598 14 1 0 1.611939 -0.861414 -1.185551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099745 0.000000 3 C 1.342776 2.139496 0.000000 4 H 2.136508 2.503062 1.100275 0.000000 5 C 1.449480 2.186722 2.425036 3.439677 0.000000 6 H 2.186720 2.467867 3.389939 4.312731 1.099743 7 C 2.425026 3.389931 2.817217 3.916515 1.342771 8 H 3.439676 4.312735 3.916518 5.016060 2.136515 9 C 2.478842 3.490069 1.483336 2.197985 2.876428 10 H 3.302023 4.216303 2.137058 2.445098 3.822313 11 H 3.082549 4.028652 2.117140 2.619299 3.452779 12 C 2.876426 3.968696 2.528139 3.501500 2.478846 13 H 3.822301 4.918357 3.410550 4.319182 3.302013 14 H 3.452801 4.474405 3.091477 3.955968 3.082575 6 7 8 9 10 6 H 0.000000 7 C 2.139494 0.000000 8 H 2.503081 1.100276 0.000000 9 C 3.968695 2.528139 3.501493 0.000000 10 H 4.918368 3.410549 4.319165 1.123424 0.000000 11 H 4.474375 3.091471 3.955967 1.126073 1.804619 12 C 3.490073 1.483336 2.197967 1.520552 2.163044 13 H 4.216290 2.137060 2.445087 2.163045 2.699506 14 H 4.028682 2.117140 2.619257 2.171391 2.309931 11 12 13 14 11 H 0.000000 12 C 2.171390 0.000000 13 H 2.309927 1.123428 0.000000 14 H 3.032920 1.126068 1.804614 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272241 0.722401 0.058072 2 1 0 2.245771 1.223173 0.162504 3 6 0 0.117911 1.408093 0.038160 4 1 0 0.096436 2.505247 0.118143 5 6 0 1.272236 -0.722417 -0.058083 6 1 0 2.245759 -1.223196 -0.162526 7 6 0 0.117901 -1.408090 -0.038139 8 1 0 0.096391 -2.505248 -0.118075 9 6 0 -1.198785 0.747845 -0.136962 10 1 0 -1.954153 1.239884 0.533411 11 1 0 -1.536134 0.933415 -1.195168 12 6 0 -1.198795 -0.747832 0.136953 13 1 0 -1.954151 -1.239864 -0.533444 14 1 0 -1.536176 -0.933405 1.195143 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488353 5.0364841 2.6557298 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7327915964 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_cyclohexadiene_am1_opt+freq.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=893396. 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(RAM1) = 0.277112824982E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.10D-01 Max=3.40D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.06D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.89D-03 Max=2.46D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.53D-04 Max=3.31D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.05D-05 Max=3.20D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.56D-06 Max=3.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=7.85D-07 Max=3.86D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=7.33D-08 Max=3.20D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.76D-09 Max=3.36D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 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) Virtual (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 -- -1.42071 -1.15737 -1.15728 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61857 -0.56623 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46148 -0.43088 -0.41918 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154911 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.877234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140044 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872728 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913750 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912182 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129149 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913749 0.000000 14 H 0.000000 0.912183 Mulliken charges: 1 1 C -0.140047 2 H 0.127271 3 C -0.154911 4 H 0.122766 5 C -0.140044 6 H 0.127272 7 C -0.154910 8 H 0.122764 9 C -0.129148 10 H 0.086250 11 H 0.087818 12 C -0.129149 13 H 0.086251 14 H 0.087817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012776 3 C -0.032145 5 C -0.012772 7 C -0.032146 9 C 0.044920 12 C 0.044919 APT charges: 1 1 C -0.120935 2 H 0.109506 3 C -0.110694 4 H 0.102475 5 C -0.120934 6 H 0.109508 7 C -0.110692 8 H 0.102473 9 C -0.043829 10 H 0.033537 11 H 0.029940 12 C -0.043831 13 H 0.033537 14 H 0.029941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011429 3 C -0.008220 5 C -0.011427 7 C -0.008219 9 C 0.019647 12 C 0.019646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4314 Y= 0.0000 Z= 0.0000 Tot= 0.4314 N-N= 1.317327915964D+02 E-N=-2.214842837502D+02 KE=-2.018625992566D+01 Exact polarizability: 64.544 0.000 62.616 0.000 0.272 23.767 Approx polarizability: 48.623 0.000 41.916 0.000 0.528 15.856 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3579 -0.1862 -0.0511 0.4148 1.3332 1.6363 Low frequencies --- 99.6515 276.8074 457.5891 Diagonal vibrational polarizability: 0.4744896 0.4368631 4.4730348 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 -- 99.6515 276.8074 457.5891 Red. masses -- 1.6774 2.0820 1.9360 Frc consts -- 0.0098 0.0940 0.2388 IR Inten -- 0.0714 0.0874 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 0.01 0.01 -0.12 -0.01 -0.01 0.17 2 1 -0.02 -0.02 0.21 0.02 0.00 -0.18 -0.03 -0.06 0.57 3 6 -0.01 0.00 0.06 0.00 0.00 0.18 0.01 0.01 -0.12 4 1 -0.03 -0.01 0.17 -0.03 -0.03 0.49 0.02 0.01 -0.19 5 6 -0.01 0.00 -0.08 -0.01 0.01 -0.12 -0.01 0.01 -0.17 6 1 -0.02 0.02 -0.21 -0.02 0.00 -0.18 -0.03 0.06 -0.57 7 6 -0.01 0.00 -0.06 0.00 0.00 0.18 0.01 -0.01 0.12 8 1 -0.03 0.01 -0.17 0.03 -0.03 0.49 0.02 -0.01 0.19 9 6 0.02 -0.03 -0.14 0.03 0.00 -0.05 0.00 0.00 0.00 10 1 -0.15 0.07 -0.41 -0.14 0.00 -0.25 0.14 0.01 0.16 11 1 0.28 -0.23 -0.26 0.28 -0.03 -0.14 -0.21 0.03 0.07 12 6 0.02 0.03 0.14 -0.03 0.00 -0.05 0.00 0.00 0.00 13 1 -0.15 -0.07 0.41 0.14 0.00 -0.25 0.14 -0.01 -0.16 14 1 0.28 0.23 0.26 -0.28 -0.03 -0.14 -0.21 -0.03 -0.07 4 5 6 A A A Frequencies -- 544.8552 601.0795 721.6329 Red. masses -- 3.6896 5.9201 1.2077 Frc consts -- 0.6453 1.2602 0.3706 IR Inten -- 4.0303 0.1193 56.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.02 -0.22 0.02 0.00 0.05 0.04 -0.02 2 1 0.20 0.05 -0.11 -0.08 -0.22 -0.05 0.04 -0.02 0.34 3 6 0.11 0.05 -0.03 0.01 0.37 0.01 0.03 -0.01 -0.02 4 1 -0.08 0.06 -0.26 0.06 0.36 -0.12 -0.07 -0.04 0.40 5 6 -0.15 0.14 0.02 -0.22 -0.02 0.00 -0.05 0.04 -0.02 6 1 -0.20 0.05 -0.11 -0.08 0.22 0.05 -0.04 -0.02 0.34 7 6 -0.11 0.05 -0.03 0.01 -0.37 -0.01 -0.03 -0.01 -0.02 8 1 0.08 0.06 -0.26 0.06 -0.36 0.12 0.07 -0.04 0.40 9 6 0.18 -0.17 0.05 0.19 0.04 0.03 0.02 -0.03 -0.04 10 1 0.12 -0.04 -0.11 0.06 -0.15 0.02 0.21 -0.10 0.24 11 1 0.35 -0.30 -0.04 0.20 -0.01 0.02 -0.25 0.13 0.09 12 6 -0.18 -0.17 0.05 0.19 -0.04 -0.03 -0.02 -0.03 -0.04 13 1 -0.12 -0.04 -0.11 0.06 0.15 -0.02 -0.21 -0.10 0.24 14 1 -0.35 -0.30 -0.04 0.20 0.01 -0.02 0.25 0.13 0.09 7 8 9 A A A Frequencies -- 828.3103 836.2165 967.6280 Red. masses -- 1.3562 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7600 IR Inten -- 31.2988 0.2184 0.2239 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.05 0.01 -0.01 0.07 0.00 -0.01 0.08 2 1 0.08 0.07 -0.49 0.02 0.02 -0.16 0.02 0.04 -0.42 3 6 0.00 -0.04 0.06 0.00 -0.02 0.05 0.01 0.01 -0.10 4 1 -0.03 -0.02 -0.16 0.05 0.03 -0.62 -0.02 -0.04 0.50 5 6 -0.04 0.03 0.05 0.01 0.01 -0.07 0.00 -0.01 0.08 6 1 -0.08 0.07 -0.49 0.02 -0.02 0.16 -0.02 0.04 -0.42 7 6 0.00 -0.04 0.06 0.00 0.02 -0.05 -0.01 0.01 -0.10 8 1 0.03 -0.02 -0.16 0.05 -0.03 0.62 0.02 -0.04 0.50 9 6 -0.01 0.00 -0.08 -0.01 0.00 0.05 -0.01 0.01 0.02 10 1 0.11 -0.16 0.19 -0.14 0.00 -0.11 0.00 0.11 -0.06 11 1 -0.18 0.31 0.05 0.20 0.00 -0.03 -0.02 -0.19 -0.02 12 6 0.01 0.00 -0.08 -0.01 0.00 -0.05 0.01 0.01 0.02 13 1 -0.11 -0.16 0.19 -0.14 0.00 0.11 0.00 0.11 -0.06 14 1 0.18 0.31 0.05 0.20 0.00 0.03 0.02 -0.19 -0.02 10 11 12 A A A Frequencies -- 973.4766 982.6788 1042.3169 Red. masses -- 4.2483 1.5342 2.1879 Frc consts -- 2.3720 0.8729 1.4005 IR Inten -- 0.9548 0.1628 0.1096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.12 0.00 -0.01 -0.01 0.14 0.03 -0.02 0.04 2 1 -0.17 -0.12 -0.17 0.04 0.04 -0.63 0.10 -0.11 -0.10 3 6 0.00 0.23 0.02 0.00 0.00 -0.03 0.07 0.07 -0.07 4 1 0.08 0.21 0.05 -0.04 -0.02 0.15 0.38 0.05 0.25 5 6 0.21 -0.12 0.00 -0.01 0.01 -0.14 0.03 0.02 -0.04 6 1 0.17 -0.12 -0.17 0.04 -0.04 0.63 0.10 0.11 0.10 7 6 0.00 0.23 0.02 0.00 0.00 0.03 0.07 -0.07 0.07 8 1 -0.08 0.21 0.05 -0.04 0.02 -0.15 0.38 -0.05 -0.25 9 6 0.16 -0.10 -0.04 0.02 -0.02 -0.05 -0.13 0.13 0.06 10 1 0.28 -0.27 0.25 0.14 0.00 0.09 -0.26 0.24 -0.22 11 1 -0.01 0.07 0.06 -0.17 -0.01 0.02 0.15 0.03 -0.05 12 6 -0.16 -0.10 -0.04 0.02 0.02 0.05 -0.13 -0.13 -0.06 13 1 -0.28 -0.27 0.25 0.14 0.00 -0.09 -0.26 -0.24 0.22 14 1 0.01 0.07 0.06 -0.17 0.01 -0.02 0.15 -0.03 0.05 13 14 15 A A A Frequencies -- 1076.3513 1098.9633 1156.3965 Red. masses -- 1.9315 1.5015 2.2753 Frc consts -- 1.3184 1.0684 1.7927 IR Inten -- 1.0174 1.8367 0.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.05 0.01 -0.01 0.12 0.14 0.02 2 1 0.06 -0.14 0.03 -0.24 0.38 0.01 0.07 0.24 0.01 3 6 0.03 0.03 0.12 -0.04 -0.09 0.00 0.02 0.12 0.02 4 1 0.30 0.06 -0.25 -0.11 -0.08 -0.02 -0.56 0.12 -0.06 5 6 0.00 0.02 0.04 0.05 0.01 -0.01 0.12 -0.14 -0.02 6 1 0.06 0.14 -0.03 0.24 0.38 0.01 0.07 -0.24 -0.01 7 6 0.03 -0.03 -0.12 0.04 -0.09 0.00 0.02 -0.12 -0.02 8 1 0.30 -0.06 0.25 0.11 -0.08 -0.02 -0.56 -0.12 0.06 9 6 -0.05 0.07 -0.14 0.10 0.02 0.01 -0.07 0.01 -0.02 10 1 0.25 0.22 0.10 0.32 0.35 0.04 -0.11 0.02 -0.05 11 1 -0.39 0.05 0.01 0.15 0.11 0.00 -0.19 -0.05 0.02 12 6 -0.05 -0.07 0.14 -0.10 0.02 0.01 -0.07 -0.01 0.02 13 1 0.25 -0.22 -0.10 -0.32 0.35 0.04 -0.11 -0.02 0.05 14 1 -0.39 -0.05 -0.01 -0.15 0.11 0.00 -0.19 0.05 -0.02 16 17 18 A A A Frequencies -- 1172.0249 1180.9626 1202.9453 Red. masses -- 1.1390 1.1527 1.0642 Frc consts -- 0.9218 0.9472 0.9074 IR Inten -- 3.2853 0.6169 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 2 1 -0.04 0.06 0.03 0.03 -0.09 -0.01 -0.30 0.59 0.02 3 6 0.00 -0.01 -0.06 0.00 -0.01 0.01 -0.02 0.00 0.00 4 1 -0.06 -0.02 0.10 -0.12 -0.01 0.00 0.21 0.01 0.01 5 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 6 1 0.04 0.06 0.03 0.03 0.09 0.01 -0.30 -0.59 -0.02 7 6 0.00 -0.01 -0.06 0.00 0.01 -0.01 -0.02 0.00 0.00 8 1 0.06 -0.02 0.10 -0.12 0.01 0.00 0.21 -0.01 -0.01 9 6 0.01 0.00 0.04 0.01 -0.02 0.08 0.02 0.04 0.00 10 1 -0.22 -0.30 -0.01 0.23 0.47 -0.05 0.08 0.11 0.00 11 1 0.34 0.47 0.01 -0.04 -0.44 0.01 0.02 -0.04 -0.01 12 6 -0.01 0.00 0.04 0.01 0.02 -0.08 0.02 -0.04 0.00 13 1 0.22 -0.30 -0.01 0.23 -0.47 0.05 0.08 -0.11 0.00 14 1 -0.34 0.47 0.01 -0.04 0.44 -0.01 0.02 0.04 0.01 19 20 21 A A A Frequencies -- 1222.9875 1246.3383 1345.3003 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3753 IR Inten -- 0.1508 0.4625 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.00 0.00 0.03 -0.06 -0.01 2 1 -0.15 0.33 0.02 -0.01 -0.01 0.00 -0.20 0.38 0.02 3 6 0.02 -0.01 0.00 0.00 -0.02 -0.01 0.07 0.02 0.01 4 1 0.58 0.00 0.04 -0.26 -0.02 -0.01 -0.39 0.01 -0.03 5 6 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.03 -0.06 -0.01 6 1 0.15 0.33 0.02 -0.01 0.01 0.00 0.20 0.38 0.02 7 6 -0.02 -0.01 0.00 0.00 0.02 0.01 -0.07 0.02 0.01 8 1 -0.58 0.00 0.04 -0.26 0.02 0.01 0.39 0.01 -0.03 9 6 0.00 -0.01 -0.01 0.00 0.04 -0.02 0.02 0.04 0.00 10 1 -0.06 -0.15 0.02 0.23 0.31 0.03 -0.18 -0.21 -0.04 11 1 -0.04 -0.08 0.00 0.30 0.43 -0.05 -0.19 -0.18 0.03 12 6 0.00 -0.01 -0.01 0.00 -0.04 0.02 -0.02 0.04 0.00 13 1 0.06 -0.15 0.02 0.23 -0.31 -0.03 0.18 -0.21 -0.04 14 1 0.04 -0.08 0.00 0.30 -0.43 0.05 0.19 -0.18 0.03 22 23 24 A A A Frequencies -- 1383.2663 1389.6699 1427.7880 Red. masses -- 1.1226 1.1473 2.8357 Frc consts -- 1.2656 1.3054 3.4059 IR Inten -- 0.2488 2.7018 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.07 -0.01 2 1 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.02 -0.01 3 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.07 0.00 4 1 -0.05 -0.01 -0.01 -0.08 -0.02 -0.01 -0.44 -0.07 -0.04 5 6 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.02 0.07 0.01 6 1 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.05 0.02 0.01 7 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.07 0.00 8 1 0.05 -0.01 -0.01 -0.08 0.02 0.01 -0.44 0.07 0.04 9 6 -0.05 0.05 -0.02 0.07 0.00 0.02 0.07 0.26 -0.01 10 1 0.20 -0.21 0.41 -0.23 0.18 -0.42 -0.13 -0.25 0.10 11 1 0.37 -0.27 -0.18 -0.37 0.25 0.18 -0.08 -0.34 -0.05 12 6 0.05 0.05 -0.02 0.07 0.00 -0.02 0.07 -0.26 0.01 13 1 -0.20 -0.21 0.41 -0.23 -0.18 0.42 -0.13 0.25 -0.10 14 1 -0.37 -0.27 -0.18 -0.37 -0.25 -0.18 -0.08 0.34 0.05 25 26 27 A A A Frequencies -- 1456.5922 1494.9670 1844.9574 Red. masses -- 2.4877 4.2671 9.7799 Frc consts -- 3.1098 5.6188 19.6136 IR Inten -- 2.4432 0.9907 2.5564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.03 0.27 0.02 0.31 -0.34 -0.01 2 1 0.12 -0.27 -0.02 0.30 -0.29 -0.02 0.18 -0.01 0.01 3 6 -0.09 -0.09 -0.01 -0.21 -0.07 -0.02 -0.40 0.17 -0.02 4 1 0.07 -0.07 -0.01 0.41 -0.03 0.03 0.01 0.18 0.02 5 6 0.04 0.06 0.00 0.03 -0.27 -0.02 0.31 0.34 0.01 6 1 -0.12 -0.27 -0.02 0.30 0.29 0.02 0.18 0.01 -0.01 7 6 0.09 -0.09 -0.01 -0.21 0.07 0.02 -0.39 -0.17 0.02 8 1 -0.07 -0.07 -0.01 0.41 0.03 -0.03 0.01 -0.18 -0.02 9 6 0.18 0.12 0.01 0.12 0.10 0.01 0.05 0.01 0.01 10 1 -0.21 -0.41 0.00 0.02 0.07 -0.07 0.10 0.11 0.04 11 1 -0.20 -0.27 0.04 -0.02 0.03 0.03 0.07 0.06 -0.03 12 6 -0.18 0.12 0.01 0.12 -0.10 -0.01 0.05 -0.01 -0.01 13 1 0.21 -0.41 0.00 0.02 -0.07 0.07 0.10 -0.11 -0.04 14 1 0.20 -0.27 0.04 -0.02 -0.03 -0.03 0.07 -0.06 0.03 28 29 30 A A A Frequencies -- 1856.1960 2984.9746 3006.9394 Red. masses -- 9.0677 1.0849 1.0933 Frc consts -- 18.4075 5.6952 5.8240 IR Inten -- 2.8554 0.0002 2.4701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.09 -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.41 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.08 -0.19 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.41 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.08 -0.19 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 9 6 -0.07 -0.01 -0.01 0.01 -0.01 -0.06 -0.01 0.01 0.06 10 1 -0.08 -0.05 -0.05 -0.29 0.18 0.23 0.30 -0.20 -0.24 11 1 -0.05 -0.03 0.02 0.19 -0.10 0.53 -0.18 0.10 -0.52 12 6 0.07 -0.01 -0.01 0.01 0.01 0.06 0.01 0.01 0.06 13 1 0.08 -0.05 -0.05 -0.29 -0.18 -0.23 -0.30 -0.20 -0.24 14 1 0.05 -0.03 0.02 0.19 0.10 -0.53 0.18 0.10 -0.52 31 32 33 A A A Frequencies -- 3074.9108 3076.0062 3178.4758 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8390 5.8600 6.4041 IR Inten -- 2.9445 0.8760 30.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.34 -0.17 -0.04 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 4 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.59 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 0.34 -0.17 -0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.59 0.04 9 6 -0.04 0.02 0.00 0.04 -0.03 0.01 0.00 0.00 0.00 10 1 0.38 -0.25 -0.35 -0.37 0.24 0.34 -0.01 0.00 0.00 11 1 0.11 -0.06 0.39 -0.12 0.06 -0.42 0.00 0.00 0.00 12 6 -0.04 -0.02 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 13 1 0.38 0.25 0.35 0.37 0.24 0.34 0.01 0.00 0.00 14 1 0.11 0.06 -0.40 0.12 0.06 -0.42 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3179.7627 3189.4723 3198.1019 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4030 6.4797 6.5579 IR Inten -- 22.5852 20.2596 27.3651 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 2 1 -0.28 -0.15 -0.03 -0.53 -0.27 -0.06 0.56 0.29 0.06 3 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 1 -0.01 0.63 0.05 0.01 -0.38 -0.03 -0.01 0.31 0.02 5 6 0.02 -0.01 0.00 -0.04 0.02 0.00 -0.05 0.02 0.00 6 1 -0.28 0.15 0.03 0.53 -0.27 -0.06 0.56 -0.29 -0.06 7 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.01 -0.63 -0.05 -0.01 -0.38 -0.03 -0.01 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.51445 358.33355 679.56506 X 1.00000 0.00003 0.00000 Y -0.00003 1.00000 0.00089 Z 0.00000 -0.00089 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24710 0.24171 0.12745 Rotational constants (GHZ): 5.14884 5.03648 2.65573 Zero-point vibrational energy 327636.8 (Joules/Mol) 78.30707 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.38 398.26 658.37 783.92 864.82 (Kelvin) 1038.27 1191.75 1203.13 1392.20 1400.61 1413.85 1499.66 1548.63 1581.16 1663.79 1686.28 1699.14 1730.77 1759.60 1793.20 1935.58 1990.21 1999.42 2054.27 2095.71 2150.92 2654.48 2670.65 4294.71 4326.31 4424.11 4425.68 4573.11 4574.96 4588.93 4601.35 Zero-point correction= 0.124790 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096120 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.123832 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 73.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.948 Vibrational 79.808 13.207 8.319 Vibration 1 0.604 1.949 3.461 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.613530D-44 -44.212165 -101.802271 Total V=0 0.153904D+14 13.187249 30.364762 Vib (Bot) 0.208342D-56 -56.681223 -130.513339 Vib (Bot) 1 0.205959D+01 0.313781 0.722508 Vib (Bot) 2 0.695734D+00 -0.157557 -0.362789 Vib (Bot) 3 0.372445D+00 -0.428938 -0.987666 Vib (Bot) 4 0.289447D+00 -0.538431 -1.239784 Vib (Bot) 5 0.248143D+00 -0.605297 -1.393748 Vib (V=0) 0.522625D+01 0.718190 1.653694 Vib (V=0) 1 0.261942D+01 0.418204 0.962951 Vib (V=0) 2 0.135676D+01 0.132504 0.305103 Vib (V=0) 3 0.112347D+01 0.050562 0.116422 Vib (V=0) 4 0.107774D+01 0.032513 0.074863 Vib (V=0) 5 0.105819D+01 0.024563 0.056559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104582D+06 5.019459 11.557731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003352 0.000000232 -0.000002364 2 1 0.000002126 0.000001846 0.000000550 3 6 -0.000006824 -0.000005975 0.000002089 4 1 -0.000000537 0.000000976 0.000000221 5 6 0.000000151 0.000004818 0.000002008 6 1 0.000001612 -0.000002350 -0.000000929 7 6 0.000000738 -0.000000728 -0.000001177 8 1 -0.000002803 -0.000000868 0.000000692 9 6 -0.000002629 -0.000007180 -0.000006501 10 1 0.000002155 0.000001225 0.000000313 11 1 0.000002334 0.000001212 0.000002493 12 6 -0.000003190 0.000008034 0.000008921 13 1 0.000000557 -0.000000252 -0.000001273 14 1 0.000002959 -0.000000990 -0.000005045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008921 RMS 0.000003354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007305 RMS 0.000001723 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 --- 0.00063 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03982 0.04101 Eigenvalues --- 0.04376 0.08615 0.08798 0.08938 0.10581 Eigenvalues --- 0.11123 0.11386 0.11609 0.11654 0.17004 Eigenvalues --- 0.17825 0.18754 0.31565 0.31686 0.32067 Eigenvalues --- 0.33179 0.35414 0.35657 0.36377 0.36814 Eigenvalues --- 0.40678 0.44335 0.46920 0.50520 0.72846 Eigenvalues --- 0.79639 Angle between quadratic step and forces= 83.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014080 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 R2 2.53748 -0.00001 0.00000 -0.00001 -0.00001 2.53747 R3 2.73912 0.00000 0.00000 -0.00001 -0.00001 2.73911 R4 2.07922 0.00000 0.00000 0.00001 0.00001 2.07922 R5 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R6 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R7 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R8 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R9 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R10 2.12296 0.00000 0.00000 0.00001 0.00001 2.12297 R11 2.12797 0.00000 0.00000 0.00001 0.00001 2.12798 R12 2.87343 -0.00001 0.00000 -0.00002 -0.00002 2.87341 R13 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 R14 2.12796 0.00001 0.00000 0.00002 0.00002 2.12798 A1 2.12925 0.00000 0.00000 -0.00002 -0.00002 2.12923 A2 2.05048 0.00000 0.00000 0.00002 0.00002 2.05051 A3 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A4 2.12340 0.00000 0.00000 -0.00001 -0.00001 2.12339 A5 2.13831 0.00000 0.00000 0.00003 0.00003 2.13834 A6 2.02095 0.00000 0.00000 -0.00001 -0.00001 2.02094 A7 2.05048 0.00000 0.00000 0.00002 0.00002 2.05051 A8 2.10344 0.00000 0.00000 0.00001 0.00001 2.10345 A9 2.12926 0.00000 0.00000 -0.00003 -0.00003 2.12923 A10 2.12342 0.00000 0.00000 -0.00003 -0.00003 2.12339 A11 2.13832 0.00000 0.00000 0.00002 0.00002 2.13834 A12 2.02092 0.00000 0.00000 0.00002 0.00002 2.02094 A13 1.90863 0.00000 0.00000 -0.00001 -0.00001 1.90862 A14 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A15 2.00046 0.00000 0.00000 0.00003 0.00003 2.00049 A16 1.86205 0.00000 0.00000 -0.00003 -0.00003 1.86201 A17 1.90003 0.00000 0.00000 0.00001 0.00001 1.90004 A18 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A19 2.00046 0.00000 0.00000 0.00003 0.00003 2.00049 A20 1.90863 0.00000 0.00000 -0.00001 -0.00001 1.90862 A21 1.87918 0.00000 0.00000 -0.00001 -0.00001 1.87918 A22 1.90003 0.00000 0.00000 0.00001 0.00001 1.90004 A23 1.90857 0.00000 0.00000 -0.00001 -0.00001 1.90856 A24 1.86204 0.00000 0.00000 -0.00003 -0.00003 1.86201 D1 0.00820 0.00000 0.00000 -0.00001 -0.00001 0.00819 D2 3.11355 0.00000 0.00000 0.00002 0.00002 3.11357 D3 -3.13434 0.00000 0.00000 0.00003 0.00003 -3.13432 D4 -0.02899 0.00000 0.00000 0.00005 0.00005 -0.02894 D5 -0.13123 0.00000 0.00000 0.00014 0.00014 -0.13110 D6 3.01125 0.00000 0.00000 0.00012 0.00012 3.01137 D7 3.01126 0.00000 0.00000 0.00010 0.00010 3.01137 D8 -0.12944 0.00000 0.00000 0.00009 0.00009 -0.12935 D9 2.45372 0.00000 0.00000 -0.00022 -0.00022 2.45350 D10 -1.81270 0.00000 0.00000 -0.00026 -0.00026 -1.81297 D11 0.31495 0.00000 0.00000 -0.00024 -0.00024 0.31471 D12 -0.72213 0.00000 0.00000 -0.00020 -0.00020 -0.72233 D13 1.29463 0.00000 0.00000 -0.00024 -0.00024 1.29439 D14 -2.86090 0.00000 0.00000 -0.00022 -0.00022 -2.86112 D15 -3.13430 0.00000 0.00000 -0.00002 -0.00002 -3.13432 D16 -0.02894 0.00000 0.00000 0.00000 0.00000 -0.02894 D17 0.00823 0.00000 0.00000 -0.00004 -0.00004 0.00819 D18 3.11359 0.00000 0.00000 -0.00002 -0.00002 3.11357 D19 0.31490 0.00000 0.00000 -0.00019 -0.00019 0.31471 D20 2.45367 0.00000 0.00000 -0.00016 -0.00016 2.45350 D21 -1.81276 0.00000 0.00000 -0.00020 -0.00020 -1.81297 D22 -2.86094 0.00000 0.00000 -0.00018 -0.00018 -2.86112 D23 -0.72218 0.00000 0.00000 -0.00014 -0.00014 -0.72233 D24 1.29458 0.00000 0.00000 -0.00018 -0.00018 1.29439 D25 -0.43529 0.00000 0.00000 0.00030 0.00030 -0.43498 D26 -2.57870 0.00000 0.00000 0.00028 0.00028 -2.57841 D27 1.67629 0.00000 0.00000 0.00031 0.00031 1.67660 D28 -2.57870 0.00000 0.00000 0.00029 0.00029 -2.57841 D29 1.56108 0.00000 0.00000 0.00026 0.00026 1.56134 D30 -0.46713 0.00000 0.00000 0.00030 0.00030 -0.46683 D31 1.67628 0.00000 0.00000 0.00032 0.00032 1.67660 D32 -0.46713 0.00000 0.00000 0.00030 0.00030 -0.46683 D33 -2.49533 0.00000 0.00000 0.00034 0.00034 -2.49500 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.023608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1003 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4833 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,12) 1.4833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5206 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9973 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.4841 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5186 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6618 -DE/DX = 0.0 ! ! A5 A(1,3,9) 122.5162 -DE/DX = 0.0 ! ! A6 A(4,3,9) 115.7919 -DE/DX = 0.0 ! ! A7 A(1,5,6) 117.4841 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.5182 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.9977 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.6629 -DE/DX = 0.0 ! ! A11 A(5,7,12) 122.5169 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.7903 -DE/DX = 0.0 ! ! A13 A(3,9,10) 109.3565 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.669 -DE/DX = 0.0 ! ! A15 A(3,9,12) 114.618 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6875 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8637 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3526 -DE/DX = 0.0 ! ! A19 A(7,12,9) 114.618 -DE/DX = 0.0 ! ! A20 A(7,12,13) 109.3564 -DE/DX = 0.0 ! ! A21 A(7,12,14) 107.6692 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8635 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3529 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6872 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4697 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 178.3933 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.5847 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -1.6611 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -7.5192 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 172.5319 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 172.5327 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -7.4162 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) 140.5879 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) -103.8602 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) 18.0455 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) -41.375 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) 74.1769 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) -163.9174 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -179.5819 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) -1.6581 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.4716 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) 178.3953 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) 18.0427 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 140.5847 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -103.8636 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) -163.92 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -41.3779 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 74.1737 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) -24.94 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -147.7484 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 96.0443 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) -147.7486 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 89.443 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -26.7643 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) 96.0437 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -26.7646 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -142.9719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RAM1|ZDO|C6H8|KL1111|24-Mar-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-1.3061548469,0.6310849846,-0.0997294395|H,-2.31 25260265,1.0581767413,-0.2190933823|C,-0.2029759421,1.3965917417,-0.10 63286731|H,-0.2588098057,2.4890999972,-0.2242843018|C,-1.2044134588,-0 .805249269,0.066355925|H,-2.140260763,-1.3693741032,0.1904023316|C,-0. 004659986,-1.4082619776,0.0673845861|H,0.0940521852,-2.4977508563,0.18 51898691|C,1.1569376701,0.8371192181,0.0883782872|H,1.8758110053,1.357 5465765,-0.6004313582|H,1.4803346708,1.0825680999,1.1387159714|C,1.262 2811082,-0.6634483981,-0.1336108276|H,2.0503804815,-1.0775480785,0.551 5984589|H,1.6119391678,-0.8614143966,-1.185551177||Version=EM64W-G09Re 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