Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8460. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\diene-reactant-opt-PM6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62043 0.74374 0.00051 C -0.62036 -0.74375 -0.00064 C 0.69063 -1.41616 0.0077 C 1.84885 -0.72902 0.00533 C 1.84881 0.72912 -0.00511 C 0.69053 1.41621 -0.00791 H 0.67527 -2.50603 0.01506 H 2.81613 -1.2286 0.01089 H 2.81608 1.22875 -0.01047 H 0.67508 2.5061 -0.0158 C -1.75051 1.47039 0.01033 H -1.76258 2.54981 0.01102 H -2.74029 1.03844 0.0188 C -1.75038 -1.47051 -0.01021 H -1.7623 -2.54993 -0.01146 H -2.74018 -1.03865 -0.01801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1529 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.743 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.1041 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1552 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.7436 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.1011 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1658 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.3474 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4868 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6775 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.004 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.3185 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6781 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.3173 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 122.0045 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1661 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.3457 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4882 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 123.3808 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 123.6836 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9356 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 123.379 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 123.6828 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9382 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7775 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.1524 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -179.1437 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.9264 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.5643 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4818 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 179.3591 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,10) -0.5948 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -179.9852 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 0.0443 calculate D2E/DX2 analytically ! ! D11 D(6,1,11,12) 0.0959 calculate D2E/DX2 analytically ! ! D12 D(6,1,11,13) -179.8746 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.5388 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 179.5126 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) 179.393 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,7) -0.5556 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 179.9793 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 0.0156 calculate D2E/DX2 analytically ! ! D19 D(3,2,14,15) 0.0514 calculate D2E/DX2 analytically ! ! D20 D(3,2,14,16) -179.9123 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0294 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -179.962 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 179.9754 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -0.016 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.2305 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.7687 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.7777 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.2231 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0558 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9926 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.945 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0065 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620426 0.743738 0.000509 2 6 0 -0.620362 -0.743748 -0.000636 3 6 0 0.690626 -1.416160 0.007697 4 6 0 1.848851 -0.729020 0.005325 5 6 0 1.848806 0.729120 -0.005110 6 6 0 0.690528 1.416208 -0.007912 7 1 0 0.675266 -2.506034 0.015063 8 1 0 2.816132 -1.228602 0.010887 9 1 0 2.816075 1.228748 -0.010465 10 1 0 0.675084 2.506098 -0.015803 11 6 0 -1.750513 1.470387 0.010328 12 1 0 -1.762577 2.549814 0.011024 13 1 0 -2.740286 1.038439 0.018801 14 6 0 -1.750379 -1.470506 -0.010208 15 1 0 -1.762300 -2.549934 -0.011460 16 1 0 -2.740182 -1.038645 -0.018014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487486 0.000000 3 C 2.526671 1.473396 0.000000 4 C 2.875129 2.469264 1.346719 0.000000 5 C 2.469282 2.875091 2.437985 1.458177 0.000000 6 C 1.473393 2.526637 2.832411 2.438010 1.346739 7 H 3.498578 2.187361 1.090007 2.129595 3.441486 8 H 3.962343 3.470549 2.133768 1.088690 2.183724 9 H 3.470575 3.962315 3.393140 2.183719 1.088699 10 H 2.187356 3.498558 3.922359 3.441535 2.129645 11 C 1.343582 2.485911 3.780386 4.218156 3.674889 12 H 2.136944 3.486021 4.663386 4.877827 4.044413 13 H 2.140325 2.769593 4.218570 4.917751 4.599567 14 C 2.485917 1.343580 2.441676 3.674847 4.218117 15 H 3.486014 2.136925 2.702343 4.044307 4.877737 16 H 2.769584 2.140304 3.451612 4.599526 4.917720 6 7 8 9 10 6 C 0.000000 7 H 3.922339 0.000000 8 H 3.393165 2.493022 0.000000 9 H 2.133799 4.304917 2.457443 0.000000 10 H 1.090028 5.012227 4.304972 2.493089 0.000000 11 C 2.441710 4.657934 5.304601 4.573024 2.637594 12 H 2.702433 5.612904 5.936413 4.765473 2.438201 13 H 3.451653 4.922327 6.001110 5.559696 3.717522 14 C 3.780364 2.637558 4.572962 5.304571 4.657927 15 H 4.663331 2.438106 4.765339 5.936325 5.612871 16 H 4.218551 3.717474 5.559635 6.001093 4.922322 11 12 13 14 15 11 C 0.000000 12 H 1.079495 0.000000 13 H 1.079954 1.800064 0.000000 14 C 2.940965 4.020395 2.697325 0.000000 15 H 4.020397 5.099798 3.719381 1.079495 0.000000 16 H 2.697312 3.719354 2.077410 1.079942 1.800081 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620426 -0.743738 0.000509 2 6 0 0.620362 0.743748 -0.000636 3 6 0 -0.690627 1.416160 0.007697 4 6 0 -1.848851 0.729019 0.005325 5 6 0 -1.848806 -0.729121 -0.005110 6 6 0 -0.690527 -1.416208 -0.007912 7 1 0 -0.675267 2.506034 0.015063 8 1 0 -2.816133 1.228601 0.010887 9 1 0 -2.816075 -1.228749 -0.010465 10 1 0 -0.675083 -2.506098 -0.015803 11 6 0 1.750514 -1.470386 0.010328 12 1 0 1.762578 -2.549813 0.011024 13 1 0 2.740286 -1.038438 0.018801 14 6 0 1.750378 1.470507 -0.010208 15 1 0 1.762299 2.549935 -0.011460 16 1 0 2.740182 1.038646 -0.018014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180029 2.3558153 1.3601588 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6679737098 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905158794E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=7.75D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.42D-05 Max=4.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.27D-05 Max=8.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=4.71D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=7.54D-08 Max=7.51D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.46D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00942 -0.98690 -0.89957 -0.83293 Alpha occ. eigenvalues -- -0.76412 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52045 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44509 -0.42334 -0.39635 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22058 0.22227 Alpha virt. eigenvalues -- 0.22521 0.22715 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937876 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937882 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138153 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169436 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853871 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849265 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366015 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841790 0.000000 0.000000 0.000000 14 C 0.000000 4.366010 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841792 Mulliken charges: 1 1 C 0.062124 2 C 0.062118 3 C -0.169432 4 C -0.138153 5 C -0.138144 6 C -0.169436 7 H 0.150732 8 H 0.146129 9 H 0.146129 10 H 0.150735 11 C -0.366015 12 H 0.156403 13 H 0.158210 14 C -0.366010 15 H 0.156403 16 H 0.158208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062124 2 C 0.062118 3 C -0.018699 4 C 0.007976 5 C 0.007985 6 C -0.018701 11 C -0.051402 14 C -0.051400 APT charges: 1 1 C 0.062124 2 C 0.062118 3 C -0.169432 4 C -0.138153 5 C -0.138144 6 C -0.169436 7 H 0.150732 8 H 0.146129 9 H 0.146129 10 H 0.150735 11 C -0.366015 12 H 0.156403 13 H 0.158210 14 C -0.366010 15 H 0.156403 16 H 0.158208 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062124 2 C 0.062118 3 C -0.018699 4 C 0.007976 5 C 0.007985 6 C -0.018701 11 C -0.051402 14 C -0.051400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2471 Y= 0.0000 Z= -0.0002 Tot= 0.2471 N-N= 1.866679737098D+02 E-N=-3.231327255579D+02 KE=-2.480832703197D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.765 0.000 65.475 0.000 -0.062 8.426 Calling FoFJK, ICntrl= 100147 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 -0.000003351 -0.000027744 0.000021679 2 6 -0.000003962 0.000022238 -0.000004917 3 6 -0.000013899 -0.000018849 -0.000004678 4 6 0.000037702 0.000019292 0.000003860 5 6 0.000022516 -0.000001688 -0.000004125 6 6 0.000003595 0.000019720 -0.000016048 7 1 -0.000018482 -0.000015534 0.000005147 8 1 0.000004261 0.000005668 -0.000001719 9 1 -0.000002053 -0.000005767 0.000000062 10 1 -0.000014200 0.000004023 0.000007244 11 6 -0.000000719 0.000007834 0.000005668 12 1 -0.000000968 0.000003806 0.000002617 13 1 -0.000000005 -0.000001065 -0.000011408 14 6 0.000001016 -0.000008245 -0.000017228 15 1 -0.000004728 -0.000004503 0.000012959 16 1 -0.000006723 0.000000813 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037702 RMS 0.000012240 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053439 RMS 0.000009706 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02339 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16555 Eigenvalues --- 0.18514 0.26236 0.26378 0.26901 0.26947 Eigenvalues --- 0.27530 0.27963 0.28032 0.28087 0.37883 Eigenvalues --- 0.38727 0.39904 0.42610 0.66351 0.71799 Eigenvalues --- 0.75020 0.76605 RFO step: Lambda=-6.76712488D-08 EMin= 1.82803483D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00758199 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81094 -0.00001 0.00000 -0.00006 -0.00006 2.81088 R2 2.78431 0.00001 0.00000 0.00004 0.00004 2.78435 R3 2.53900 0.00001 0.00000 0.00002 0.00002 2.53902 R4 2.78432 0.00001 0.00000 0.00004 0.00004 2.78435 R5 2.53900 0.00002 0.00000 0.00002 0.00002 2.53902 R6 2.54493 0.00005 0.00000 0.00006 0.00006 2.54499 R7 2.05981 0.00002 0.00000 0.00005 0.00005 2.05986 R8 2.75556 0.00001 0.00000 0.00001 0.00002 2.75557 R9 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54497 0.00002 0.00000 0.00002 0.00002 2.54499 R11 2.05734 0.00000 0.00000 -0.00002 -0.00002 2.05732 R12 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R13 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 R16 2.04079 0.00001 0.00000 0.00003 0.00003 2.04082 A1 2.04470 0.00001 0.00000 0.00007 0.00006 2.04476 A2 2.14227 0.00000 0.00000 0.00004 0.00004 2.14231 A3 2.09621 -0.00001 0.00000 -0.00010 -0.00010 2.09611 A4 2.04474 0.00000 0.00000 0.00003 0.00002 2.04476 A5 2.14228 0.00000 0.00000 0.00002 0.00003 2.14231 A6 2.09616 0.00000 0.00000 -0.00005 -0.00005 2.09611 A7 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A8 2.03065 -0.00002 0.00000 -0.00015 -0.00015 2.03050 A9 2.12034 0.00002 0.00000 0.00015 0.00015 2.12049 A10 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A11 2.12937 0.00001 0.00000 0.00005 0.00005 2.12942 A12 2.04759 -0.00001 0.00000 -0.00006 -0.00006 2.04754 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.04757 0.00000 0.00000 -0.00004 -0.00003 2.04754 A15 2.12938 0.00001 0.00000 0.00004 0.00004 2.12942 A16 2.13220 0.00000 0.00000 0.00000 -0.00001 2.13219 A17 2.03062 -0.00001 0.00000 -0.00012 -0.00012 2.03050 A18 2.12037 0.00002 0.00000 0.00012 0.00012 2.12049 A19 2.15340 0.00000 0.00000 0.00002 0.00002 2.15342 A20 2.15869 0.00000 0.00000 -0.00002 -0.00002 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15337 0.00000 0.00000 0.00005 0.00005 2.15342 A23 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A24 1.97114 0.00000 0.00000 -0.00005 -0.00005 1.97110 D1 0.01357 0.00000 0.00000 -0.01023 -0.01023 0.00334 D2 -3.12680 0.00000 0.00000 -0.01117 -0.01117 -3.13797 D3 -3.12665 0.00000 0.00000 -0.01132 -0.01132 -3.13797 D4 0.01617 0.00000 0.00000 -0.01226 -0.01226 0.00390 D5 -0.00985 0.00000 0.00000 0.00748 0.00748 -0.00236 D6 3.13255 0.00000 0.00000 0.00689 0.00689 3.13944 D7 3.13041 0.00000 0.00000 0.00855 0.00855 3.13895 D8 -0.01038 0.00001 0.00000 0.00795 0.00795 -0.00243 D9 -3.14133 0.00000 0.00000 -0.00024 -0.00024 -3.14157 D10 0.00077 -0.00001 0.00000 -0.00066 -0.00066 0.00011 D11 0.00167 0.00000 0.00000 -0.00136 -0.00136 0.00031 D12 -3.13940 -0.00001 0.00000 -0.00178 -0.00178 -3.14119 D13 -0.00940 0.00000 0.00000 0.00704 0.00704 -0.00236 D14 3.13309 0.00000 0.00000 0.00635 0.00635 3.13944 D15 3.13100 0.00000 0.00000 0.00795 0.00795 3.13895 D16 -0.00970 0.00000 0.00000 0.00727 0.00727 -0.00243 D17 3.14123 0.00001 0.00000 0.00038 0.00038 -3.14157 D18 0.00027 0.00000 0.00000 -0.00016 -0.00016 0.00011 D19 0.00090 0.00001 0.00000 -0.00059 -0.00059 0.00031 D20 -3.14006 0.00000 0.00000 -0.00113 -0.00113 -3.14119 D21 0.00051 0.00000 0.00000 -0.00034 -0.00034 0.00017 D22 -3.14093 0.00000 0.00000 -0.00047 -0.00047 -3.14140 D23 3.14116 0.00000 0.00000 0.00038 0.00038 3.14154 D24 -0.00028 0.00000 0.00000 0.00026 0.00026 -0.00002 D25 0.00402 0.00000 0.00000 -0.00302 -0.00302 0.00100 D26 -3.13756 0.00000 0.00000 -0.00306 -0.00306 -3.14061 D27 -3.13771 0.00000 0.00000 -0.00290 -0.00290 -3.14061 D28 0.00389 0.00000 0.00000 -0.00294 -0.00294 0.00096 D29 0.00097 0.00000 0.00000 -0.00080 -0.00080 0.00017 D30 -3.14146 0.00000 0.00000 -0.00018 -0.00018 3.14154 D31 -3.14063 0.00000 0.00000 -0.00076 -0.00076 -3.14140 D32 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00002 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.027294 0.001800 NO RMS Displacement 0.007582 0.001200 NO Predicted change in Energy=-3.383550D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620407 0.743703 0.000069 2 6 0 -0.620353 -0.743752 -0.000055 3 6 0 0.690665 -1.416198 0.002063 4 6 0 1.848910 -0.729027 0.001345 5 6 0 1.848857 0.729157 -0.001385 6 6 0 0.690562 1.416244 -0.002077 7 1 0 0.675155 -2.506118 0.004050 8 1 0 2.816222 -1.228575 0.002732 9 1 0 2.816132 1.228775 -0.002793 10 1 0 0.674973 2.506163 -0.004064 11 6 0 -1.750504 1.470420 0.002349 12 1 0 -1.762538 2.549852 0.002444 13 1 0 -2.740328 1.038504 0.004357 14 6 0 -1.750397 -1.470551 -0.002309 15 1 0 -1.762353 -2.549984 -0.002404 16 1 0 -2.740253 -1.038707 -0.004296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487456 0.000000 3 C 2.526675 1.473416 0.000000 4 C 2.875145 2.469307 1.346751 0.000000 5 C 2.469307 2.875145 2.438026 1.458186 0.000000 6 C 1.473416 2.526675 2.832445 2.438025 1.346751 7 H 3.498548 2.187302 1.090032 2.129733 3.441600 8 H 3.962361 3.470606 2.133822 1.088688 2.183695 9 H 3.470606 3.962361 3.393158 2.183695 1.088688 10 H 2.187302 3.498548 3.922397 3.441600 2.129733 11 C 1.343593 2.485921 3.780459 4.218216 3.674899 12 H 2.136971 3.486032 4.663449 4.877869 4.044394 13 H 2.140325 2.769612 4.218682 4.917853 4.599603 14 C 2.485922 1.343593 2.441671 3.674899 4.218216 15 H 3.486033 2.136971 2.702366 4.044393 4.877869 16 H 2.769612 2.140325 3.451628 4.599603 4.917853 6 7 8 9 10 6 C 0.000000 7 H 3.922397 0.000000 8 H 3.393158 2.493248 0.000000 9 H 2.133822 4.305027 2.457356 0.000000 10 H 1.090032 5.012288 4.305027 2.493248 0.000000 11 C 2.441671 4.657969 5.304673 4.573028 2.637375 12 H 2.702367 5.612948 5.936459 4.765448 2.437912 13 H 3.451628 4.922385 6.001241 5.559722 3.717308 14 C 3.780459 2.637374 4.573028 5.304673 4.657970 15 H 4.663449 2.437911 4.765448 5.936459 5.612948 16 H 4.218682 3.717307 5.559722 6.001241 4.922385 11 12 13 14 15 11 C 0.000000 12 H 1.079499 0.000000 13 H 1.079957 1.800069 0.000000 14 C 2.940975 4.020424 2.697288 0.000000 15 H 4.020424 5.099838 3.719372 1.079499 0.000000 16 H 2.697288 3.719372 2.077229 1.079957 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620398 -0.743728 0.000069 2 6 0 0.620398 0.743728 -0.000055 3 6 0 -0.690595 1.416221 0.002062 4 6 0 -1.848865 0.729092 0.001345 5 6 0 -1.848866 -0.729092 -0.001385 6 6 0 -0.690595 -1.416221 -0.002078 7 1 0 -0.675046 2.506141 0.004050 8 1 0 -2.816159 1.228675 0.002732 9 1 0 -2.816159 -1.228675 -0.002793 10 1 0 -0.675046 -2.506141 -0.004065 11 6 0 1.750469 -1.470485 0.002348 12 1 0 1.762464 -2.549918 0.002444 13 1 0 2.740308 -1.038605 0.004357 14 6 0 1.750468 1.470485 -0.002310 15 1 0 1.762463 2.549918 -0.002404 16 1 0 2.740308 1.038606 -0.004296 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179818 2.3558019 1.3601071 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670900349 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\diene-reactant-opt-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000006 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904801519E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 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 -0.000001825 0.000001386 0.000000033 2 6 -0.000001768 -0.000001483 -0.000000016 3 6 0.000001817 -0.000000432 -0.000000034 4 6 -0.000000603 -0.000000280 -0.000000014 5 6 -0.000000586 0.000000193 0.000000015 6 6 0.000001769 0.000000594 0.000000023 7 1 -0.000000044 0.000000257 -0.000000018 8 1 -0.000000156 0.000000137 -0.000000005 9 1 -0.000000155 -0.000000148 0.000000004 10 1 -0.000000060 -0.000000261 0.000000021 11 6 0.000000353 -0.000001829 -0.000000053 12 1 0.000000094 -0.000000027 -0.000000017 13 1 0.000000377 0.000000006 -0.000000010 14 6 0.000000333 0.000001870 0.000000045 15 1 0.000000091 0.000000021 0.000000015 16 1 0.000000361 -0.000000005 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001694 RMS 0.000000511 Search for a local minimum. Step number 2 out of a maximum of 82 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 1 2 DE= -3.57D-08 DEPred=-3.38D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.16D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00002 0.00755 0.00976 0.01715 0.01842 Eigenvalues --- 0.02030 0.02121 0.02311 0.02339 0.02895 Eigenvalues --- 0.03048 0.04447 0.04458 0.08570 0.08592 Eigenvalues --- 0.10426 0.10604 0.10776 0.10935 0.11223 Eigenvalues --- 0.11230 0.14609 0.14737 0.15351 0.16559 Eigenvalues --- 0.18649 0.26239 0.26374 0.26902 0.26949 Eigenvalues --- 0.27549 0.27963 0.28032 0.28101 0.37912 Eigenvalues --- 0.38727 0.39970 0.42591 0.66402 0.72024 Eigenvalues --- 0.75023 0.76912 Eigenvalue 1 is 1.64D-05 Eigenvector: D4 D3 D2 D1 D7 1 -0.38427 -0.35631 -0.35610 -0.32814 0.26017 D15 D8 D16 D5 D13 1 0.25933 0.23957 0.23860 0.23279 0.23215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.02022074D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.01021 -0.01021 Iteration 1 RMS(Cart)= 0.00037705 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R2 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R7 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R8 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R9 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A2 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A3 2.09611 0.00000 0.00000 0.00001 0.00000 2.09612 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A6 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A7 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A8 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A9 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A10 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A11 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A12 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A15 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A16 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00334 0.00000 -0.00010 -0.00041 -0.00052 0.00282 D2 -3.13797 0.00000 -0.00011 -0.00045 -0.00056 -3.13853 D3 -3.13797 0.00000 -0.00012 -0.00045 -0.00056 -3.13853 D4 0.00390 0.00000 -0.00013 -0.00048 -0.00061 0.00330 D5 -0.00236 0.00000 0.00008 0.00029 0.00037 -0.00200 D6 3.13944 0.00000 0.00007 0.00026 0.00033 3.13977 D7 3.13895 0.00000 0.00009 0.00032 0.00041 3.13936 D8 -0.00243 0.00000 0.00008 0.00030 0.00038 -0.00205 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00009 D11 0.00031 0.00000 -0.00001 -0.00004 -0.00005 0.00026 D12 -3.14119 0.00000 -0.00002 -0.00005 -0.00006 -3.14125 D13 -0.00236 0.00000 0.00007 0.00029 0.00036 -0.00200 D14 3.13944 0.00000 0.00006 0.00027 0.00033 3.13977 D15 3.13895 0.00000 0.00008 0.00033 0.00041 3.13936 D16 -0.00243 0.00000 0.00007 0.00030 0.00037 -0.00205 D17 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14157 D18 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00010 D19 0.00031 0.00000 -0.00001 -0.00004 -0.00005 0.00027 D20 -3.14119 0.00000 -0.00001 -0.00005 -0.00006 -3.14125 D21 0.00017 0.00000 0.00000 -0.00002 -0.00003 0.00015 D22 -3.14140 0.00000 0.00000 -0.00003 -0.00003 -3.14143 D23 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 D24 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D25 0.00100 0.00000 -0.00003 -0.00012 -0.00016 0.00085 D26 -3.14061 0.00000 -0.00003 -0.00012 -0.00015 -3.14076 D27 -3.14061 0.00000 -0.00003 -0.00012 -0.00015 -3.14076 D28 0.00096 0.00000 -0.00003 -0.00012 -0.00015 0.00081 D29 0.00017 0.00000 -0.00001 -0.00002 -0.00003 0.00015 D30 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D31 -3.14140 0.00000 -0.00001 -0.00002 -0.00003 -3.14143 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.147250D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1562 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.7453 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.0985 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1562 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.7454 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.0984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1657 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.339 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4954 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.678 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0067 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3153 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.678 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3153 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0067 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1657 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.339 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4953 -DE/DX = 0.0 ! ! A19 A(1,11,12) 123.382 -DE/DX = 0.0 ! ! A20 A(1,11,13) 123.6824 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9356 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.382 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.6824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1912 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.7925 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -179.7925 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.2237 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1355 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8766 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.8487 -DE/DX = 0.0 ! ! D8 D(11,1,6,10) -0.1392 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -179.9988 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 0.0064 -DE/DX = 0.0 ! ! D11 D(6,1,11,12) 0.0179 -DE/DX = 0.0 ! ! D12 D(6,1,11,13) -179.9768 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.1355 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 179.8766 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 179.8488 -DE/DX = 0.0 ! ! D16 D(14,2,3,7) -0.1392 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -179.9988 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 0.0065 -DE/DX = 0.0 ! ! D19 D(3,2,14,15) 0.0179 -DE/DX = 0.0 ! ! D20 D(3,2,14,16) -179.9769 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0099 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -179.9887 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 179.9972 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -0.0014 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0575 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9439 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9439 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0548 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0099 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9972 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9887 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620407 0.743703 0.000069 2 6 0 -0.620353 -0.743752 -0.000055 3 6 0 0.690665 -1.416198 0.002063 4 6 0 1.848910 -0.729027 0.001345 5 6 0 1.848857 0.729157 -0.001385 6 6 0 0.690562 1.416244 -0.002077 7 1 0 0.675155 -2.506118 0.004050 8 1 0 2.816222 -1.228575 0.002732 9 1 0 2.816132 1.228775 -0.002793 10 1 0 0.674973 2.506163 -0.004064 11 6 0 -1.750504 1.470420 0.002349 12 1 0 -1.762538 2.549852 0.002444 13 1 0 -2.740328 1.038504 0.004357 14 6 0 -1.750397 -1.470551 -0.002309 15 1 0 -1.762353 -2.549984 -0.002404 16 1 0 -2.740253 -1.038707 -0.004296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487456 0.000000 3 C 2.526675 1.473416 0.000000 4 C 2.875145 2.469307 1.346751 0.000000 5 C 2.469307 2.875145 2.438026 1.458186 0.000000 6 C 1.473416 2.526675 2.832445 2.438025 1.346751 7 H 3.498548 2.187302 1.090032 2.129733 3.441600 8 H 3.962361 3.470606 2.133822 1.088688 2.183695 9 H 3.470606 3.962361 3.393158 2.183695 1.088688 10 H 2.187302 3.498548 3.922397 3.441600 2.129733 11 C 1.343593 2.485921 3.780459 4.218216 3.674899 12 H 2.136971 3.486032 4.663449 4.877869 4.044394 13 H 2.140325 2.769612 4.218682 4.917853 4.599603 14 C 2.485922 1.343593 2.441671 3.674899 4.218216 15 H 3.486033 2.136971 2.702366 4.044393 4.877869 16 H 2.769612 2.140325 3.451628 4.599603 4.917853 6 7 8 9 10 6 C 0.000000 7 H 3.922397 0.000000 8 H 3.393158 2.493248 0.000000 9 H 2.133822 4.305027 2.457356 0.000000 10 H 1.090032 5.012288 4.305027 2.493248 0.000000 11 C 2.441671 4.657969 5.304673 4.573028 2.637375 12 H 2.702367 5.612948 5.936459 4.765448 2.437912 13 H 3.451628 4.922385 6.001241 5.559722 3.717308 14 C 3.780459 2.637374 4.573028 5.304673 4.657970 15 H 4.663449 2.437911 4.765448 5.936459 5.612948 16 H 4.218682 3.717307 5.559722 6.001241 4.922385 11 12 13 14 15 11 C 0.000000 12 H 1.079499 0.000000 13 H 1.079957 1.800069 0.000000 14 C 2.940975 4.020424 2.697288 0.000000 15 H 4.020424 5.099838 3.719372 1.079499 0.000000 16 H 2.697288 3.719372 2.077229 1.079957 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620398 -0.743728 0.000069 2 6 0 0.620398 0.743728 -0.000055 3 6 0 -0.690595 1.416221 0.002062 4 6 0 -1.848865 0.729092 0.001345 5 6 0 -1.848866 -0.729092 -0.001385 6 6 0 -0.690595 -1.416221 -0.002078 7 1 0 -0.675046 2.506141 0.004050 8 1 0 -2.816159 1.228675 0.002732 9 1 0 -2.816159 -1.228675 -0.002793 10 1 0 -0.675046 -2.506141 -0.004065 11 6 0 1.750469 -1.470485 0.002348 12 1 0 1.762464 -2.549918 0.002444 13 1 0 2.740308 -1.038605 0.004357 14 6 0 1.750468 1.470485 -0.002310 15 1 0 1.762463 2.549918 -0.002404 16 1 0 2.740308 1.038606 -0.004296 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179818 2.3558019 1.3601071 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169428 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C 0.062113 2 C 0.062112 3 C -0.169427 4 C -0.138147 5 C -0.138147 6 C -0.169428 7 H 0.150736 8 H 0.146128 9 H 0.146128 10 H 0.150736 11 C -0.366009 12 H 0.156403 13 H 0.158205 14 C -0.366009 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062113 2 C 0.062112 3 C -0.018692 4 C 0.007981 5 C 0.007981 6 C -0.018692 11 C -0.051402 14 C -0.051401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670900349D+02 E-N=-3.231311987061D+02 KE=-2.480823618548D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8|AC4515|09-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-0.6204068628,0.7437031028,0.0000691807|C,-0.6 203528382,-0.7437523957,-0.0000548146|C,0.6906645842,-1.4161982327,0.0 020627366|C,1.8489098512,-0.7290266532,0.0013449672|C,1.8488569154,0.7 291566556,-0.0013847134|C,0.6905616885,1.4162439055,-0.0020771402|H,0. 6751552181,-2.5061182708,0.0040500614|H,2.8162217199,-1.2285745165,0.0 027320707|H,2.8161324257,1.2287748592,-0.0027929649|H,0.6749732501,2.5 061628585,-0.0040642278|C,-1.7505040853,1.4704195925,0.0023487486|H,-1 .7625384042,2.54985177,0.0024439604|H,-2.7403281249,1.0385035409,0.004 3573866|C,-1.7503970766,-1.4705513517,-0.0023092261|H,-1.7623526322,-2 .5499843948,-0.0024039867|H,-2.7402526288,-1.0387074694,-0.0042960385| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=4.749e-009|RMSF= 7.357e-007|Dipole=0.0971142,0.0000032,-0.000001|PG=C01 [X(C8H8)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 11:03:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year\Transition States\Ex 3\diene-reactant-opt-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6204068628,0.7437031028,0.0000691807 C,0,-0.6203528382,-0.7437523957,-0.0000548146 C,0,0.6906645842,-1.4161982327,0.0020627366 C,0,1.8489098512,-0.7290266532,0.0013449672 C,0,1.8488569154,0.7291566556,-0.0013847134 C,0,0.6905616885,1.4162439055,-0.0020771402 H,0,0.6751552181,-2.5061182708,0.0040500614 H,0,2.8162217199,-1.2285745165,0.0027320707 H,0,2.8161324257,1.2287748592,-0.0027929649 H,0,0.6749732501,2.5061628585,-0.0040642278 C,0,-1.7505040853,1.4704195925,0.0023487486 H,0,-1.7625384042,2.54985177,0.0024439604 H,0,-2.7403281249,1.0385035409,0.0043573866 C,0,-1.7503970766,-1.4705513517,-0.0023092261 H,0,-1.7623526322,-2.5499843948,-0.0024039867 H,0,-2.7402526288,-1.0387074694,-0.0042960385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1562 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.7453 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.0985 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1562 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.7454 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.0984 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1657 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.339 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4954 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.678 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.0067 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.3153 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.678 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.3153 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 122.0067 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1657 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.339 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4953 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 123.382 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 123.6824 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9356 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 123.382 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 123.6824 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1912 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.7925 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -179.7925 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.2237 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1355 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8766 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 179.8487 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,10) -0.1392 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -179.9988 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 0.0064 calculate D2E/DX2 analytically ! ! D11 D(6,1,11,12) 0.0179 calculate D2E/DX2 analytically ! ! D12 D(6,1,11,13) -179.9768 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.1355 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 179.8766 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) 179.8488 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,7) -0.1392 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) -179.9988 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 0.0065 calculate D2E/DX2 analytically ! ! D19 D(3,2,14,15) 0.0179 calculate D2E/DX2 analytically ! ! D20 D(3,2,14,16) -179.9769 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0099 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -179.9887 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 179.9972 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -0.0014 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0575 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.9439 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9439 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0548 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0099 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9972 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.9887 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0014 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620407 0.743703 0.000069 2 6 0 -0.620353 -0.743752 -0.000055 3 6 0 0.690665 -1.416198 0.002063 4 6 0 1.848910 -0.729027 0.001345 5 6 0 1.848857 0.729157 -0.001385 6 6 0 0.690562 1.416244 -0.002077 7 1 0 0.675155 -2.506118 0.004050 8 1 0 2.816222 -1.228575 0.002732 9 1 0 2.816132 1.228775 -0.002793 10 1 0 0.674973 2.506163 -0.004064 11 6 0 -1.750504 1.470420 0.002349 12 1 0 -1.762538 2.549852 0.002444 13 1 0 -2.740328 1.038504 0.004357 14 6 0 -1.750397 -1.470551 -0.002309 15 1 0 -1.762353 -2.549984 -0.002404 16 1 0 -2.740253 -1.038707 -0.004296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487456 0.000000 3 C 2.526675 1.473416 0.000000 4 C 2.875145 2.469307 1.346751 0.000000 5 C 2.469307 2.875145 2.438026 1.458186 0.000000 6 C 1.473416 2.526675 2.832445 2.438025 1.346751 7 H 3.498548 2.187302 1.090032 2.129733 3.441600 8 H 3.962361 3.470606 2.133822 1.088688 2.183695 9 H 3.470606 3.962361 3.393158 2.183695 1.088688 10 H 2.187302 3.498548 3.922397 3.441600 2.129733 11 C 1.343593 2.485921 3.780459 4.218216 3.674899 12 H 2.136971 3.486032 4.663449 4.877869 4.044394 13 H 2.140325 2.769612 4.218682 4.917853 4.599603 14 C 2.485922 1.343593 2.441671 3.674899 4.218216 15 H 3.486033 2.136971 2.702366 4.044393 4.877869 16 H 2.769612 2.140325 3.451628 4.599603 4.917853 6 7 8 9 10 6 C 0.000000 7 H 3.922397 0.000000 8 H 3.393158 2.493248 0.000000 9 H 2.133822 4.305027 2.457356 0.000000 10 H 1.090032 5.012288 4.305027 2.493248 0.000000 11 C 2.441671 4.657969 5.304673 4.573028 2.637375 12 H 2.702367 5.612948 5.936459 4.765448 2.437912 13 H 3.451628 4.922385 6.001241 5.559722 3.717308 14 C 3.780459 2.637374 4.573028 5.304673 4.657970 15 H 4.663449 2.437911 4.765448 5.936459 5.612948 16 H 4.218682 3.717307 5.559722 6.001241 4.922385 11 12 13 14 15 11 C 0.000000 12 H 1.079499 0.000000 13 H 1.079957 1.800069 0.000000 14 C 2.940975 4.020424 2.697288 0.000000 15 H 4.020424 5.099838 3.719372 1.079499 0.000000 16 H 2.697288 3.719372 2.077229 1.079957 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620398 -0.743728 0.000069 2 6 0 0.620398 0.743728 -0.000055 3 6 0 -0.690595 1.416221 0.002062 4 6 0 -1.848865 0.729092 0.001345 5 6 0 -1.848866 -0.729092 -0.001385 6 6 0 -0.690595 -1.416221 -0.002078 7 1 0 -0.675046 2.506141 0.004050 8 1 0 -2.816159 1.228675 0.002732 9 1 0 -2.816159 -1.228675 -0.002793 10 1 0 -0.675046 -2.506141 -0.004065 11 6 0 1.750469 -1.470485 0.002348 12 1 0 1.762464 -2.549918 0.002444 13 1 0 2.740308 -1.038605 0.004357 14 6 0 1.750468 1.470485 -0.002310 15 1 0 1.762463 2.549918 -0.002404 16 1 0 2.740308 1.038606 -0.004296 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179818 2.3558019 1.3601071 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670900349 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Ex 3\diene-reactant-opt-PM6.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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904801515E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169428 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C 0.062113 2 C 0.062112 3 C -0.169428 4 C -0.138147 5 C -0.138147 6 C -0.169428 7 H 0.150736 8 H 0.146128 9 H 0.146128 10 H 0.150736 11 C -0.366009 12 H 0.156403 13 H 0.158205 14 C -0.366009 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062113 2 C 0.062112 3 C -0.018692 4 C 0.007981 5 C 0.007981 6 C -0.018692 11 C -0.051402 14 C -0.051402 APT charges: 1 1 C 0.072239 2 C 0.072238 3 C -0.193723 4 C -0.153134 5 C -0.153134 6 C -0.193723 7 H 0.172882 8 H 0.178364 9 H 0.178364 10 H 0.172882 11 C -0.463327 12 H 0.221132 13 H 0.165543 14 C -0.463326 15 H 0.221132 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072239 2 C 0.072238 3 C -0.020841 4 C 0.025229 5 C 0.025230 6 C -0.020841 11 C -0.076651 14 C -0.076651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670900349D+02 E-N=-3.231311987021D+02 KE=-2.480823618634D+01 Exact polarizability: 107.319 0.000 101.901 0.001 -0.038 13.024 Approx polarizability: 84.768 0.000 65.482 0.001 -0.008 8.422 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 --- -0.8523 -0.1837 -0.0053 0.4620 2.0697 2.1999 Low frequencies --- 5.7856 194.4247 337.1255 Diagonal vibrational polarizability: 2.6919436 2.6604736 10.8005403 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 -- 5.7856 194.4247 337.1255 Red. masses -- 3.1294 3.1731 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2943 410.9442 419.8458 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3237 2.1025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 7 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.01 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.01 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 13 1 0.00 0.00 -0.30 0.00 -0.01 0.13 -0.06 -0.32 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 -0.01 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5242 553.9552 576.4554 Red. masses -- 4.7289 6.8546 1.0732 Frc consts -- 0.6247 1.2393 0.2101 IR Inten -- 0.4052 0.8629 12.3118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 7 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 9 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 0.13 0.18 -0.01 -0.16 0.02 0.00 0.00 0.00 -0.43 13 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 14 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 15 1 -0.13 0.18 -0.01 -0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9858 707.7357 805.4844 Red. masses -- 1.1189 2.6660 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0001 0.0001 73.0258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 8 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6044 836.6638 895.7800 Red. masses -- 5.9960 3.4511 1.5249 Frc consts -- 2.3616 1.4233 0.7209 IR Inten -- 1.9334 0.7518 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 0.08 3 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 4 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 6 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 7 1 -0.09 0.21 -0.01 0.26 -0.15 0.00 0.00 0.00 0.56 8 1 0.34 -0.05 -0.01 0.14 0.11 0.00 0.00 0.00 0.39 9 1 -0.34 -0.05 -0.01 0.14 -0.11 0.00 0.00 0.00 -0.39 10 1 0.09 0.21 -0.01 0.26 0.15 0.00 0.00 0.00 -0.56 11 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 13 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 14 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4879 954.1780 958.9131 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9327 2.6767 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 -0.02 2 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 -0.02 3 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 0.11 4 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 5 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 6 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 0.11 7 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 -0.54 8 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 0.42 9 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 0.42 10 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 -0.54 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 -0.01 12 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 0.02 13 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 0.10 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 -0.01 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 0.10 19 20 21 A A A Frequencies -- 983.7651 1029.2103 1036.7988 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0004 187.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 8 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 9 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1377 1163.6182 1194.5562 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3481 16.1378 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 10 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0712 1314.9775 1330.1132 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4002 33.1742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 4 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 6 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 7 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 10 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 13 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 14 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6454 1378.1320 1414.9243 Red. masses -- 1.5154 1.7720 6.0125 Frc consts -- 1.6384 1.9829 7.0920 IR Inten -- 2.0686 4.0720 23.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 2 6 0.07 -0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 3 6 -0.08 0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.00 4 6 -0.03 -0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 5 6 0.03 -0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 6 6 0.08 0.05 0.00 0.06 -0.01 0.00 -0.19 -0.13 0.00 7 1 0.20 0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 8 1 0.15 0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 9 1 -0.15 0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 10 1 -0.20 0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 11 6 -0.04 0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 12 1 0.34 0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 13 1 0.15 -0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 14 6 0.04 0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 -0.34 0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 16 1 -0.15 -0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7560 1748.5730 1748.6533 Red. masses -- 10.1087 9.7326 9.4672 Frc consts -- 17.5330 17.5327 17.0560 IR Inten -- 0.3035 1.3472 0.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.36 -0.31 0.00 0.32 -0.18 0.00 2 6 -0.14 -0.08 0.00 0.36 0.31 0.00 -0.32 -0.18 0.00 3 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 4 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 0.25 0.14 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.25 0.14 0.00 6 6 0.40 -0.18 0.00 0.07 -0.07 0.00 0.22 -0.11 0.00 7 1 -0.04 0.16 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 8 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 9 1 -0.22 0.05 0.00 -0.08 0.00 0.00 -0.04 -0.19 0.00 10 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 0.04 -0.11 0.00 11 6 0.07 -0.06 0.00 -0.31 0.21 0.00 -0.28 0.17 0.00 12 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 13 1 0.03 0.01 0.00 -0.18 -0.09 0.00 -0.16 -0.09 0.00 14 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 15 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 16 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.16 -0.09 0.00 34 35 36 A A A Frequencies -- 1766.0098 2726.9569 2727.0287 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9977 4.8004 4.7941 IR Inten -- 0.0367 42.9016 37.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 8 1 -0.04 0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 9 1 0.04 0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 10 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 11 6 -0.19 0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 12 1 0.02 0.12 0.00 -0.04 0.46 0.00 0.04 -0.47 0.00 13 1 -0.10 -0.04 0.00 0.49 0.18 0.00 -0.49 -0.18 0.00 14 6 0.19 0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 16 1 0.10 -0.04 0.00 0.49 -0.18 0.00 0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9795 2748.5947 2755.6100 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4984 39.1529 98.3317 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 7 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 8 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 10 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4281 2781.9078 2788.6722 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4034 238.8521 115.2994 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 8 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 9 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 10 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 11 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 12 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 13 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 14 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83014 766.083611326.91108 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00011 Z 0.00001 0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21798 2.35580 1.36011 Zero-point vibrational energy 325780.9 (Joules/Mol) 77.86350 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.32 279.73 485.05 555.79 591.26 (Kelvin) 604.06 681.29 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.83 1368.98 1372.85 1379.66 1415.42 1480.80 1491.72 1581.41 1674.19 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.59 2515.80 2515.92 2540.89 3923.48 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090754 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.478 Vibration 1 0.593 1.987 9.098 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.180428D-41 -41.743697 -96.118415 Total V=0 0.214079D+16 15.330573 35.299950 Vib (Bot) 0.159987D-54 -54.795915 -126.172258 Vib (Bot) 1 0.358162D+02 1.554080 3.578401 Vib (Bot) 2 0.102772D+01 0.011877 0.027347 Vib (Bot) 3 0.551787D+00 -0.258229 -0.594594 Vib (Bot) 4 0.465981D+00 -0.331632 -0.763610 Vib (Bot) 5 0.430222D+00 -0.366308 -0.843454 Vib (Bot) 6 0.418273D+00 -0.378540 -0.871621 Vib (Bot) 7 0.355151D+00 -0.449587 -1.035212 Vib (Bot) 8 0.282218D+00 -0.549415 -1.265075 Vib (Bot) 9 0.265281D+00 -0.576294 -1.326965 Vib (Bot) 10 0.252257D+00 -0.598157 -1.377307 Vib (V=0) 0.189826D+03 2.278355 5.246107 Vib (V=0) 1 0.363197D+02 1.560142 3.592360 Vib (V=0) 2 0.164290D+01 0.215611 0.496462 Vib (V=0) 3 0.124463D+01 0.095039 0.218835 Vib (V=0) 4 0.118348D+01 0.073159 0.168455 Vib (V=0) 5 0.115961D+01 0.064314 0.148087 Vib (V=0) 6 0.115188D+01 0.061409 0.141398 Vib (V=0) 7 0.111330D+01 0.046611 0.107325 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001825 0.000001385 0.000000033 2 6 -0.000001768 -0.000001484 -0.000000016 3 6 0.000001818 -0.000000432 -0.000000033 4 6 -0.000000604 -0.000000280 -0.000000013 5 6 -0.000000585 0.000000194 0.000000015 6 6 0.000001770 0.000000594 0.000000022 7 1 -0.000000044 0.000000258 -0.000000018 8 1 -0.000000156 0.000000137 -0.000000005 9 1 -0.000000155 -0.000000148 0.000000004 10 1 -0.000000060 -0.000000261 0.000000021 11 6 0.000000353 -0.000001829 -0.000000054 12 1 0.000000095 -0.000000026 -0.000000017 13 1 0.000000377 0.000000006 -0.000000010 14 6 0.000000332 0.000001870 0.000000045 15 1 0.000000091 0.000000021 0.000000015 16 1 0.000000361 -0.000000006 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001694 RMS 0.000000511 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 88.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00197294 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R2 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R7 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R8 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R9 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A2 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A3 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A6 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A7 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A8 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A9 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A10 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A11 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A12 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A15 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A16 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00334 0.00000 0.00000 -0.00271 -0.00271 0.00063 D2 -3.13797 0.00000 0.00000 -0.00294 -0.00294 -3.14091 D3 -3.13797 0.00000 0.00000 -0.00294 -0.00294 -3.14091 D4 0.00390 0.00000 0.00000 -0.00317 -0.00317 0.00074 D5 -0.00236 0.00000 0.00000 0.00192 0.00192 -0.00045 D6 3.13944 0.00000 0.00000 0.00175 0.00175 3.14118 D7 3.13895 0.00000 0.00000 0.00214 0.00214 3.14109 D8 -0.00243 0.00000 0.00000 0.00197 0.00197 -0.00046 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D11 0.00031 0.00000 0.00000 -0.00025 -0.00025 0.00006 D12 -3.14119 0.00000 0.00000 -0.00033 -0.00033 -3.14152 D13 -0.00236 0.00000 0.00000 0.00192 0.00192 -0.00045 D14 3.13944 0.00000 0.00000 0.00175 0.00175 3.14118 D15 3.13895 0.00000 0.00000 0.00214 0.00214 3.14109 D16 -0.00243 0.00000 0.00000 0.00197 0.00197 -0.00046 D17 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D18 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D19 0.00031 0.00000 0.00000 -0.00025 -0.00025 0.00006 D20 -3.14119 0.00000 0.00000 -0.00033 -0.00033 -3.14152 D21 0.00017 0.00000 0.00000 -0.00014 -0.00014 0.00003 D22 -3.14140 0.00000 0.00000 -0.00016 -0.00016 -3.14156 D23 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D24 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D25 0.00100 0.00000 0.00000 -0.00081 -0.00081 0.00019 D26 -3.14061 0.00000 0.00000 -0.00079 -0.00079 -3.14141 D27 -3.14061 0.00000 0.00000 -0.00079 -0.00079 -3.14141 D28 0.00096 0.00000 0.00000 -0.00078 -0.00078 0.00018 D29 0.00017 0.00000 0.00000 -0.00014 -0.00014 0.00003 D30 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D31 -3.14140 0.00000 0.00000 -0.00016 -0.00016 -3.14156 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006886 0.001800 NO RMS Displacement 0.001973 0.001200 NO Predicted change in Energy=-5.817677D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1562 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.7453 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.0985 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1562 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.7454 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.0984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1657 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.339 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4954 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.678 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0067 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3153 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.678 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3153 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0067 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1657 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.339 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4953 -DE/DX = 0.0 ! ! A19 A(1,11,12) 123.382 -DE/DX = 0.0 ! ! A20 A(1,11,13) 123.6824 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9356 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.382 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.6824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1912 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.7925 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -179.7925 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.2237 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1355 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8766 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.8487 -DE/DX = 0.0 ! ! D8 D(11,1,6,10) -0.1392 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -179.9988 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 0.0064 -DE/DX = 0.0 ! ! D11 D(6,1,11,12) 0.0179 -DE/DX = 0.0 ! ! D12 D(6,1,11,13) -179.9768 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.1355 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 179.8766 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 179.8488 -DE/DX = 0.0 ! ! D16 D(14,2,3,7) -0.1392 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -179.9988 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 0.0065 -DE/DX = 0.0 ! ! D19 D(3,2,14,15) 0.0179 -DE/DX = 0.0 ! ! D20 D(3,2,14,16) -179.9769 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0099 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -179.9887 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 179.9972 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -0.0014 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0575 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9439 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9439 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0548 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0099 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9972 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9887 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8|AC4515|09-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.6204068628,0.7437031028,0.0000691807|C,-0.620 3528382,-0.7437523957,-0.0000548146|C,0.6906645842,-1.4161982327,0.002 0627366|C,1.8489098512,-0.7290266532,0.0013449672|C,1.8488569154,0.729 1566556,-0.0013847134|C,0.6905616885,1.4162439055,-0.0020771402|H,0.67 51552181,-2.5061182708,0.0040500614|H,2.8162217199,-1.2285745165,0.002 7320707|H,2.8161324257,1.2287748592,-0.0027929649|H,0.6749732501,2.506 1628585,-0.0040642278|C,-1.7505040853,1.4704195925,0.0023487486|H,-1.7 625384042,2.54985177,0.0024439604|H,-2.7403281249,1.0385035409,0.00435 73866|C,-1.7503970766,-1.4705513517,-0.0023092261|H,-1.7623526322,-2.5 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4,-0.00000026,0.00000002,0.00000016,-0.00000014,0.,0.00000016,0.000000 15,0.,0.00000006,0.00000026,-0.00000002,-0.00000035,0.00000183,0.00000 005,-0.00000009,0.00000003,0.00000002,-0.00000038,0.,0.00000001,-0.000 00033,-0.00000187,-0.00000005,-0.00000009,-0.00000002,-0.00000002,-0.0 0000036,0.,-0.00000001|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. 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